data_ACSF_refactor.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import pickle\n",
    "from ase import Atoms\n",
    "from dscribe.descriptors import ACSF\n",
    "import copy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Atoms(symbols,positions)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "train = pd.read_csv('../Data/train.csv')\n",
    "test = pd.read_csv('../Data/test.csv')\n",
    "structures = pd.read_csv('../Data/structures.csv')\n",
    "train_bonds = pd.read_csv('../Data/train_bonds.csv')\n",
    "test_bonds = pd.read_csv('../Data/test_bonds.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "test_bonds = test_bonds.drop('Unnamed: 0',1)\n",
    "train_bonds = train_bonds.drop('Unnamed: 0',1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "train.head(10)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "structures.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_bonds.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "test_bonds.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### node information"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "structures[['C', 'F', 'H', 'N', 'O']] = pd.get_dummies(structures.atom)\n",
    "structures = structures.sort_values(by=['molecule_name', 'atom_index'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "structures_gb = structures.groupby(['molecule_name'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "structures_dict = {}\n",
    "for k,v in structures_gb:\n",
    "    atom_dict = {'positions':v[['x','y','z']].values.tolist(),\n",
    "                 'symbols':[i[0] for i in v[['atom']].values.tolist()]\n",
    "                 }\n",
    "    atom = Atoms(**atom_dict)\n",
    "    dist = atom.get_all_distances()\n",
    "    d = dist.shape[0]\n",
    "    dist = dist[np.tril_indices(d,-1)]\n",
    "    r_info = np.array([dist.max(),dist.min(),dist.mean(),dist.std()])\n",
    "    \n",
    "    acsf = ACSF(species=['C', 'F', 'H', 'N', 'O'],\n",
    "                rcut=r_info[0]+0.5,\n",
    "                g2_params=[[1, 1], [1, 2], [1, 3]],\n",
    "                g4_params=[[1, 1, 1], [1, 2, 1], [1, 1, -1], [1, 2, -1]])\n",
    "    acsf_np = acsf.create(atom)\n",
    "    structures_dict[k] = np.concatenate([acsf_np,v[['C', 'F', 'H', 'N', 'O']].values,\\\n",
    "                                         np.tile(r_info,(d,1))],1).astype(np.float32)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/structures_dict_ACSF_3_4.pickle', 'wb') as handle:\n",
    "    pickle.dump(structures_dict, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### bond information"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "assert set(train_bonds.bond_type) == set(test_bonds.bond_type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "bonds = train_bonds.append(test_bonds, ignore_index=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "del train_bonds,test_bonds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "bonds[['1.0CC',\n",
    " '1.0CF',\n",
    " '1.0CH',\n",
    " '1.0CN',\n",
    " '1.0CO',\n",
    " '1.0HN',\n",
    " '1.0HO',\n",
    " '1.0NN',\n",
    " '1.0NO',\n",
    " '1.5CO',\n",
    " '2.0CC',\n",
    " '2.0CN',\n",
    " '2.0CO',\n",
    " '2.0NN',\n",
    " '2.0NO',\n",
    " '3.0CC',\n",
    " '3.0CN']] = pd.get_dummies(bonds.bond_type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>molecule_name</th>\n",
       "      <th>atom_index_0</th>\n",
       "      <th>atom_index_1</th>\n",
       "      <th>nbond</th>\n",
       "      <th>L2dist</th>\n",
       "      <th>error</th>\n",
       "      <th>bond_type</th>\n",
       "      <th>1.0CC</th>\n",
       "      <th>1.0CF</th>\n",
       "      <th>1.0CH</th>\n",
       "      <th>...</th>\n",
       "      <th>1.0NN</th>\n",
       "      <th>1.0NO</th>\n",
       "      <th>1.5CO</th>\n",
       "      <th>2.0CC</th>\n",
       "      <th>2.0CN</th>\n",
       "      <th>2.0CO</th>\n",
       "      <th>2.0NN</th>\n",
       "      <th>2.0NO</th>\n",
       "      <th>3.0CC</th>\n",
       "      <th>3.0CN</th>\n",
       "    </tr>\n",
       "  </thead>\n",
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       "      <th>0</th>\n",
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       "      <td>1.091953</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0CH</td>\n",
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       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <td>1.0</td>\n",
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       "      <td>0</td>\n",
       "      <td>1.0CH</td>\n",
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       "      <td>3</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.091946</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0CH</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.091948</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0CH</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <th>4</th>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.017190</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0HN</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 24 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      molecule_name  atom_index_0  atom_index_1  nbond    L2dist  error  \\\n",
       "0  dsgdb9nsd_000001             0             1    1.0  1.091953      0   \n",
       "1  dsgdb9nsd_000001             0             2    1.0  1.091952      0   \n",
       "2  dsgdb9nsd_000001             0             3    1.0  1.091946      0   \n",
       "3  dsgdb9nsd_000001             0             4    1.0  1.091948      0   \n",
       "4  dsgdb9nsd_000002             0             1    1.0  1.017190      0   \n",
       "\n",
       "  bond_type  1.0CC  1.0CF  1.0CH  ...  1.0NN  1.0NO  1.5CO  2.0CC  2.0CN  \\\n",
       "0     1.0CH      0      0      1  ...      0      0      0      0      0   \n",
       "1     1.0CH      0      0      1  ...      0      0      0      0      0   \n",
       "2     1.0CH      0      0      1  ...      0      0      0      0      0   \n",
       "3     1.0CH      0      0      1  ...      0      0      0      0      0   \n",
       "4     1.0HN      0      0      0  ...      0      0      0      0      0   \n",
       "\n",
       "   2.0CO  2.0NN  2.0NO  3.0CC  3.0CN  \n",
       "0      0      0      0      0      0  \n",
       "1      0      0      0      0      0  \n",
       "2      0      0      0      0      0  \n",
       "3      0      0      0      0      0  \n",
       "4      0      0      0      0      0  \n",
       "\n",
       "[5 rows x 24 columns]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bonds.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [],
   "source": [
    "bonds_gb = bonds.groupby(['molecule_name'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "bonds_edge_index = {}\n",
    "bonds_edge_attr = {}\n",
    "for k,v in bonds_gb:\n",
    "    bonds_edge_index[k] = np.concatenate([v[['atom_index_0','atom_index_1']].values,\\\n",
    "                                          v[['atom_index_1','atom_index_0']].values]).T\n",
    "    bonds_edge_attr[k] = np.tile(v[['L2dist', 'error',\\\n",
    "                                   '1.0CC', '1.0CF', '1.0CH', '1.0CN', '1.0CO','1.0HN',\\\n",
    "                                   '1.0HO', '1.0NN', '1.0NO', '1.5CO', '2.0CC', '2.0CN',\\\n",
    "                                   '2.0CO', '2.0NN', '2.0NO', '3.0CC', '3.0CN']].values.astype(np.float32),(2,1))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/bonds_edge_index.pickle', 'wb') as handle:\n",
    "    pickle.dump(bonds_edge_index, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/bonds_edge_attr.pickle', 'wb') as handle:\n",
    "    pickle.dump(bonds_edge_attr, handle, protocol=pickle.HIGHEST_PROTOCOL)    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### coupling information"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "assert set(train.type) == set(test.type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "test['scalar_coupling_constant'] = np.nan"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling = train.append(test, ignore_index=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>molecule_name</th>\n",
       "      <th>atom_index_0</th>\n",
       "      <th>atom_index_1</th>\n",
       "      <th>type</th>\n",
       "      <th>scalar_coupling_constant</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.8076</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.2570</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.2548</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.2543</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.8074</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   id     molecule_name  atom_index_0  atom_index_1  type  \\\n",
       "0   0  dsgdb9nsd_000001             1             0  1JHC   \n",
       "1   1  dsgdb9nsd_000001             1             2  2JHH   \n",
       "2   2  dsgdb9nsd_000001             1             3  2JHH   \n",
       "3   3  dsgdb9nsd_000001             1             4  2JHH   \n",
       "4   4  dsgdb9nsd_000001             2             0  1JHC   \n",
       "\n",
       "   scalar_coupling_constant  \n",
       "0                   84.8076  \n",
       "1                  -11.2570  \n",
       "2                  -11.2548  \n",
       "3                  -11.2543  \n",
       "4                   84.8074  "
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "coupling.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "def map_atom_info(df, atom_idx):\n",
    "    df = pd.merge(df, structures, how = 'left',\n",
    "                  left_on  = ['molecule_name', f'atom_index_{atom_idx}'],\n",
    "                  right_on = ['molecule_name',  'atom_index'])\n",
    "    \n",
    "    df = df.drop('atom_index', axis=1)\n",
    "    df = df.rename(columns={'atom': f'atom_{atom_idx}',\n",
    "                            'x': f'x_{atom_idx}',\n",
    "                            'y': f'y_{atom_idx}',\n",
    "                            'z': f'z_{atom_idx}'})\n",
    "    return df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling = map_atom_info(coupling, 0)\n",
    "coupling = map_atom_info(coupling, 1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "# coupling = coupling.drop(['atom_0', 'C_x', 'F_x',\n",
    "#                           'H_x', 'N_x', 'O_x', 'atom_1','C_y', 'F_y', 'H_y',\n",
    "#                           'N_y', 'O_y'], axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_p_0 = coupling[['x_0', 'y_0', 'z_0']].values\n",
    "train_p_1 = coupling[['x_1', 'y_1', 'z_1']].values\n",
    "coupling['dist'] = np.linalg.norm(train_p_0 - train_p_1, axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling[['1JHC', '1JHN', '2JHC', '2JHH', '2JHN', '3JHC', '3JHH', '3JHN']]=pd.get_dummies(coupling.type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
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       "\n",
       "    .dataframe thead th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>molecule_name</th>\n",
       "      <th>atom_index_0</th>\n",
       "      <th>atom_index_1</th>\n",
       "      <th>type</th>\n",
       "      <th>scalar_coupling_constant</th>\n",
       "      <th>atom_0</th>\n",
       "      <th>x_0</th>\n",
       "      <th>y_0</th>\n",
       "      <th>z_0</th>\n",
       "      <th>...</th>\n",
       "      <th>z_1</th>\n",
       "      <th>dist</th>\n",
       "      <th>1JHC</th>\n",
       "      <th>1JHN</th>\n",
       "      <th>2JHC</th>\n",
       "      <th>2JHH</th>\n",
       "      <th>2JHN</th>\n",
       "      <th>3JHC</th>\n",
       "      <th>3JHH</th>\n",
       "      <th>3JHN</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.80760</td>\n",
       "      <td>H</td>\n",
       "      <td>0.002150</td>\n",
       "      <td>-0.006031</td>\n",
       "      <td>0.001976</td>\n",
       "      <td>...</td>\n",
       "      <td>0.008001</td>\n",
       "      <td>1.091953</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25700</td>\n",
       "      <td>H</td>\n",
       "      <td>0.002150</td>\n",
       "      <td>-0.006031</td>\n",
       "      <td>0.001976</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000277</td>\n",
       "      <td>1.783120</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25480</td>\n",
       "      <td>H</td>\n",
       "      <td>0.002150</td>\n",
       "      <td>-0.006031</td>\n",
       "      <td>0.001976</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.876644</td>\n",
       "      <td>1.783147</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>1</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25430</td>\n",
       "      <td>H</td>\n",
       "      <td>0.002150</td>\n",
       "      <td>-0.006031</td>\n",
       "      <td>0.001976</td>\n",
       "      <td>...</td>\n",
       "      <td>0.906397</td>\n",
       "      <td>1.783157</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.80740</td>\n",
       "      <td>H</td>\n",
       "      <td>1.011731</td>\n",
       "      <td>1.463751</td>\n",
       "      <td>0.000277</td>\n",
       "      <td>...</td>\n",
       "      <td>0.008001</td>\n",
       "      <td>1.091952</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>5</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>2</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25410</td>\n",
       "      <td>H</td>\n",
       "      <td>1.011731</td>\n",
       "      <td>1.463751</td>\n",
       "      <td>0.000277</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.876644</td>\n",
       "      <td>1.783158</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>6</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>2</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25480</td>\n",
       "      <td>H</td>\n",
       "      <td>1.011731</td>\n",
       "      <td>1.463751</td>\n",
       "      <td>0.000277</td>\n",
       "      <td>...</td>\n",
       "      <td>0.906397</td>\n",
       "      <td>1.783148</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>7</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.80930</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.540815</td>\n",
       "      <td>1.447527</td>\n",
       "      <td>-0.876644</td>\n",
       "      <td>...</td>\n",
       "      <td>0.008001</td>\n",
       "      <td>1.091946</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>8</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>3</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.25430</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.540815</td>\n",
       "      <td>1.447527</td>\n",
       "      <td>-0.876644</td>\n",
       "      <td>...</td>\n",
       "      <td>0.906397</td>\n",
       "      <td>1.783148</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>9</td>\n",
       "      <td>dsgdb9nsd_000001</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>84.80950</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.523814</td>\n",
       "      <td>1.437933</td>\n",
       "      <td>0.906397</td>\n",
       "      <td>...</td>\n",
       "      <td>0.008001</td>\n",
       "      <td>1.091948</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>10</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHN</td>\n",
       "      <td>32.68890</td>\n",
       "      <td>H</td>\n",
       "      <td>0.017257</td>\n",
       "      <td>0.012545</td>\n",
       "      <td>-0.027377</td>\n",
       "      <td>...</td>\n",
       "      <td>0.062564</td>\n",
       "      <td>1.017190</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>11</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.18660</td>\n",
       "      <td>H</td>\n",
       "      <td>0.017257</td>\n",
       "      <td>0.012545</td>\n",
       "      <td>-0.027377</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.028758</td>\n",
       "      <td>1.618523</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>12</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.17570</td>\n",
       "      <td>H</td>\n",
       "      <td>0.017257</td>\n",
       "      <td>0.012545</td>\n",
       "      <td>-0.027377</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.775543</td>\n",
       "      <td>1.618710</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>13</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHN</td>\n",
       "      <td>32.68910</td>\n",
       "      <td>H</td>\n",
       "      <td>0.915789</td>\n",
       "      <td>1.358745</td>\n",
       "      <td>-0.028758</td>\n",
       "      <td>...</td>\n",
       "      <td>0.062564</td>\n",
       "      <td>1.017187</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>14</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>2</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.17580</td>\n",
       "      <td>H</td>\n",
       "      <td>0.915789</td>\n",
       "      <td>1.358745</td>\n",
       "      <td>-0.028758</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.775543</td>\n",
       "      <td>1.618706</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>15</td>\n",
       "      <td>dsgdb9nsd_000002</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHN</td>\n",
       "      <td>32.69050</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.520278</td>\n",
       "      <td>1.343532</td>\n",
       "      <td>-0.775543</td>\n",
       "      <td>...</td>\n",
       "      <td>0.062564</td>\n",
       "      <td>1.017208</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>16</td>\n",
       "      <td>dsgdb9nsd_000003</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-9.94641</td>\n",
       "      <td>H</td>\n",
       "      <td>0.064766</td>\n",
       "      <td>0.020572</td>\n",
       "      <td>0.001535</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000693</td>\n",
       "      <td>1.513358</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>17</td>\n",
       "      <td>dsgdb9nsd_000005</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>171.22000</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.027803</td>\n",
       "      <td>2.198949</td>\n",
       "      <td>0.014154</td>\n",
       "      <td>...</td>\n",
       "      <td>0.008276</td>\n",
       "      <td>1.066598</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>18</td>\n",
       "      <td>dsgdb9nsd_000005</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>2JHN</td>\n",
       "      <td>5.18246</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.027803</td>\n",
       "      <td>2.198949</td>\n",
       "      <td>0.014154</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001929</td>\n",
       "      <td>2.218346</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>19</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>83.54290</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>0.010433</td>\n",
       "      <td>1.094954</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>20</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>-2.37831</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001999</td>\n",
       "      <td>2.182492</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>21</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.70050</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.865117</td>\n",
       "      <td>1.765219</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>22</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.69790</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>0.900024</td>\n",
       "      <td>1.765264</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>23</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>5</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>3.25281</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>0.877544</td>\n",
       "      <td>2.543341</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>24</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>13.69130</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>0.009508</td>\n",
       "      <td>3.095899</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>25</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>2</td>\n",
       "      <td>7</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>3.25205</td>\n",
       "      <td>H</td>\n",
       "      <td>0.994873</td>\n",
       "      <td>1.939743</td>\n",
       "      <td>0.002941</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.887601</td>\n",
       "      <td>2.543368</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>26</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>83.54170</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.542076</td>\n",
       "      <td>1.923611</td>\n",
       "      <td>-0.865117</td>\n",
       "      <td>...</td>\n",
       "      <td>0.010433</td>\n",
       "      <td>1.094958</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>27</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>-2.37862</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.542076</td>\n",
       "      <td>1.923611</td>\n",
       "      <td>-0.865117</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001999</td>\n",
       "      <td>2.182487</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>28</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>3</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHH</td>\n",
       "      <td>-11.69960</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.542076</td>\n",
       "      <td>1.923611</td>\n",
       "      <td>-0.865117</td>\n",
       "      <td>...</td>\n",
       "      <td>0.900024</td>\n",
       "      <td>1.765247</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>29</td>\n",
       "      <td>dsgdb9nsd_000007</td>\n",
       "      <td>3</td>\n",
       "      <td>5</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>13.69240</td>\n",
       "      <td>H</td>\n",
       "      <td>-0.542076</td>\n",
       "      <td>1.923611</td>\n",
       "      <td>-0.865117</td>\n",
       "      <td>...</td>\n",
       "      <td>0.877544</td>\n",
       "      <td>3.095900</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163659</th>\n",
       "      <td>7163659</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>3</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>0.144805</td>\n",
       "      <td>1.080482</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163660</th>\n",
       "      <td>7163660</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>0.339508</td>\n",
       "      <td>2.314978</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163661</th>\n",
       "      <td>7163661</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>6</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>0.541102</td>\n",
       "      <td>3.343894</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163662</th>\n",
       "      <td>7163662</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>7</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.972098</td>\n",
       "      <td>3.313530</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163663</th>\n",
       "      <td>7163663</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>8</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.022360</td>\n",
       "      <td>2.307978</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163664</th>\n",
       "      <td>7163664</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>13</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>2.740315</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163665</th>\n",
       "      <td>7163665</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>12</td>\n",
       "      <td>15</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.277779</td>\n",
       "      <td>-2.697872</td>\n",
       "      <td>0.195770</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>2.737267</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163666</th>\n",
       "      <td>7163666</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>2</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>0.604295</td>\n",
       "      <td>3.378965</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163667</th>\n",
       "      <td>7163667</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>0.144805</td>\n",
       "      <td>2.324548</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163668</th>\n",
       "      <td>7163668</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>4</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>0.339508</td>\n",
       "      <td>1.080551</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163669</th>\n",
       "      <td>7163669</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>6</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>0.541102</td>\n",
       "      <td>3.119290</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163670</th>\n",
       "      <td>7163670</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>7</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.972098</td>\n",
       "      <td>3.378975</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163671</th>\n",
       "      <td>7163671</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>8</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.022360</td>\n",
       "      <td>2.324550</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163672</th>\n",
       "      <td>7163672</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>13</td>\n",
       "      <td>15</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>2.515854</td>\n",
       "      <td>-1.151784</td>\n",
       "      <td>0.527369</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>2.740317</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163673</th>\n",
       "      <td>7163673</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>0</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>0.409953</td>\n",
       "      <td>2.532645</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163674</th>\n",
       "      <td>7163674</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>1</td>\n",
       "      <td>2JHN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.516941</td>\n",
       "      <td>2.248295</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163675</th>\n",
       "      <td>7163675</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>2</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>0.604295</td>\n",
       "      <td>3.093895</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163676</th>\n",
       "      <td>7163676</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>3</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>0.144805</td>\n",
       "      <td>3.367225</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163677</th>\n",
       "      <td>7163677</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>4</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>0.339508</td>\n",
       "      <td>3.192797</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163678</th>\n",
       "      <td>7163678</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>6</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>0.541102</td>\n",
       "      <td>2.298957</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163679</th>\n",
       "      <td>7163679</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>7</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.972098</td>\n",
       "      <td>1.088204</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163680</th>\n",
       "      <td>7163680</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>8</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.022360</td>\n",
       "      <td>2.264441</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163681</th>\n",
       "      <td>7163681</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>14</td>\n",
       "      <td>15</td>\n",
       "      <td>3JHH</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>0.013699</td>\n",
       "      <td>1.199431</td>\n",
       "      <td>-1.680192</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>2.755046</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163682</th>\n",
       "      <td>7163682</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>1</td>\n",
       "      <td>3JHN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.516941</td>\n",
       "      <td>3.424258</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163683</th>\n",
       "      <td>7163683</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>2</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>0.604295</td>\n",
       "      <td>3.313536</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163684</th>\n",
       "      <td>7163684</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>3</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>0.144805</td>\n",
       "      <td>2.307978</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163685</th>\n",
       "      <td>7163685</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>4</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>0.339508</td>\n",
       "      <td>2.314978</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163686</th>\n",
       "      <td>7163686</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>6</td>\n",
       "      <td>3JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>0.541102</td>\n",
       "      <td>3.343890</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163687</th>\n",
       "      <td>7163687</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>7</td>\n",
       "      <td>2JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.972098</td>\n",
       "      <td>2.315573</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7163688</th>\n",
       "      <td>7163688</td>\n",
       "      <td>dsgdb9nsd_133885</td>\n",
       "      <td>15</td>\n",
       "      <td>8</td>\n",
       "      <td>1JHC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>H</td>\n",
       "      <td>1.260745</td>\n",
       "      <td>-1.246754</td>\n",
       "      <td>-1.906767</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.022360</td>\n",
       "      <td>1.080482</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>7163689 rows × 23 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "              id     molecule_name  atom_index_0  atom_index_1  type  \\\n",
       "0              0  dsgdb9nsd_000001             1             0  1JHC   \n",
       "1              1  dsgdb9nsd_000001             1             2  2JHH   \n",
       "2              2  dsgdb9nsd_000001             1             3  2JHH   \n",
       "3              3  dsgdb9nsd_000001             1             4  2JHH   \n",
       "4              4  dsgdb9nsd_000001             2             0  1JHC   \n",
       "5              5  dsgdb9nsd_000001             2             3  2JHH   \n",
       "6              6  dsgdb9nsd_000001             2             4  2JHH   \n",
       "7              7  dsgdb9nsd_000001             3             0  1JHC   \n",
       "8              8  dsgdb9nsd_000001             3             4  2JHH   \n",
       "9              9  dsgdb9nsd_000001             4             0  1JHC   \n",
       "10            10  dsgdb9nsd_000002             1             0  1JHN   \n",
       "11            11  dsgdb9nsd_000002             1             2  2JHH   \n",
       "12            12  dsgdb9nsd_000002             1             3  2JHH   \n",
       "13            13  dsgdb9nsd_000002             2             0  1JHN   \n",
       "14            14  dsgdb9nsd_000002             2             3  2JHH   \n",
       "15            15  dsgdb9nsd_000002             3             0  1JHN   \n",
       "16            16  dsgdb9nsd_000003             1             2  2JHH   \n",
       "17            17  dsgdb9nsd_000005             2             0  1JHC   \n",
       "18            18  dsgdb9nsd_000005             2             1  2JHN   \n",
       "19            19  dsgdb9nsd_000007             2             0  1JHC   \n",
       "20            20  dsgdb9nsd_000007             2             1  2JHC   \n",
       "21            21  dsgdb9nsd_000007             2             3  2JHH   \n",
       "22            22  dsgdb9nsd_000007             2             4  2JHH   \n",
       "23            23  dsgdb9nsd_000007             2             5  3JHH   \n",
       "24            24  dsgdb9nsd_000007             2             6  3JHH   \n",
       "25            25  dsgdb9nsd_000007             2             7  3JHH   \n",
       "26            26  dsgdb9nsd_000007             3             0  1JHC   \n",
       "27            27  dsgdb9nsd_000007             3             1  2JHC   \n",
       "28            28  dsgdb9nsd_000007             3             4  2JHH   \n",
       "29            29  dsgdb9nsd_000007             3             5  3JHH   \n",
       "...          ...               ...           ...           ...   ...   \n",
       "7163659  7163659  dsgdb9nsd_133885            12             3  1JHC   \n",
       "7163660  7163660  dsgdb9nsd_133885            12             4  2JHC   \n",
       "7163661  7163661  dsgdb9nsd_133885            12             6  3JHC   \n",
       "7163662  7163662  dsgdb9nsd_133885            12             7  3JHC   \n",
       "7163663  7163663  dsgdb9nsd_133885            12             8  2JHC   \n",
       "7163664  7163664  dsgdb9nsd_133885            12            13  3JHH   \n",
       "7163665  7163665  dsgdb9nsd_133885            12            15  3JHH   \n",
       "7163666  7163666  dsgdb9nsd_133885            13             2  3JHC   \n",
       "7163667  7163667  dsgdb9nsd_133885            13             3  2JHC   \n",
       "7163668  7163668  dsgdb9nsd_133885            13             4  1JHC   \n",
       "7163669  7163669  dsgdb9nsd_133885            13             6  3JHC   \n",
       "7163670  7163670  dsgdb9nsd_133885            13             7  3JHC   \n",
       "7163671  7163671  dsgdb9nsd_133885            13             8  2JHC   \n",
       "7163672  7163672  dsgdb9nsd_133885            13            15  3JHH   \n",
       "7163673  7163673  dsgdb9nsd_133885            14             0  3JHC   \n",
       "7163674  7163674  dsgdb9nsd_133885            14             1  2JHN   \n",
       "7163675  7163675  dsgdb9nsd_133885            14             2  3JHC   \n",
       "7163676  7163676  dsgdb9nsd_133885            14             3  3JHC   \n",
       "7163677  7163677  dsgdb9nsd_133885            14             4  3JHC   \n",
       "7163678  7163678  dsgdb9nsd_133885            14             6  2JHC   \n",
       "7163679  7163679  dsgdb9nsd_133885            14             7  1JHC   \n",
       "7163680  7163680  dsgdb9nsd_133885            14             8  2JHC   \n",
       "7163681  7163681  dsgdb9nsd_133885            14            15  3JHH   \n",
       "7163682  7163682  dsgdb9nsd_133885            15             1  3JHN   \n",
       "7163683  7163683  dsgdb9nsd_133885            15             2  3JHC   \n",
       "7163684  7163684  dsgdb9nsd_133885            15             3  2JHC   \n",
       "7163685  7163685  dsgdb9nsd_133885            15             4  2JHC   \n",
       "7163686  7163686  dsgdb9nsd_133885            15             6  3JHC   \n",
       "7163687  7163687  dsgdb9nsd_133885            15             7  2JHC   \n",
       "7163688  7163688  dsgdb9nsd_133885            15             8  1JHC   \n",
       "\n",
       "         scalar_coupling_constant atom_0       x_0       y_0       z_0  ...  \\\n",
       "0                        84.80760      H  0.002150 -0.006031  0.001976  ...   \n",
       "1                       -11.25700      H  0.002150 -0.006031  0.001976  ...   \n",
       "2                       -11.25480      H  0.002150 -0.006031  0.001976  ...   \n",
       "3                       -11.25430      H  0.002150 -0.006031  0.001976  ...   \n",
       "4                        84.80740      H  1.011731  1.463751  0.000277  ...   \n",
       "5                       -11.25410      H  1.011731  1.463751  0.000277  ...   \n",
       "6                       -11.25480      H  1.011731  1.463751  0.000277  ...   \n",
       "7                        84.80930      H -0.540815  1.447527 -0.876644  ...   \n",
       "8                       -11.25430      H -0.540815  1.447527 -0.876644  ...   \n",
       "9                        84.80950      H -0.523814  1.437933  0.906397  ...   \n",
       "10                       32.68890      H  0.017257  0.012545 -0.027377  ...   \n",
       "11                      -11.18660      H  0.017257  0.012545 -0.027377  ...   \n",
       "12                      -11.17570      H  0.017257  0.012545 -0.027377  ...   \n",
       "13                       32.68910      H  0.915789  1.358745 -0.028758  ...   \n",
       "14                      -11.17580      H  0.915789  1.358745 -0.028758  ...   \n",
       "15                       32.69050      H -0.520278  1.343532 -0.775543  ...   \n",
       "16                       -9.94641      H  0.064766  0.020572  0.001535  ...   \n",
       "17                      171.22000      H -0.027803  2.198949  0.014154  ...   \n",
       "18                        5.18246      H -0.027803  2.198949  0.014154  ...   \n",
       "19                       83.54290      H  0.994873  1.939743  0.002941  ...   \n",
       "20                       -2.37831      H  0.994873  1.939743  0.002941  ...   \n",
       "21                      -11.70050      H  0.994873  1.939743  0.002941  ...   \n",
       "22                      -11.69790      H  0.994873  1.939743  0.002941  ...   \n",
       "23                        3.25281      H  0.994873  1.939743  0.002941  ...   \n",
       "24                       13.69130      H  0.994873  1.939743  0.002941  ...   \n",
       "25                        3.25205      H  0.994873  1.939743  0.002941  ...   \n",
       "26                       83.54170      H -0.542076  1.923611 -0.865117  ...   \n",
       "27                       -2.37862      H -0.542076  1.923611 -0.865117  ...   \n",
       "28                      -11.69960      H -0.542076  1.923611 -0.865117  ...   \n",
       "29                       13.69240      H -0.542076  1.923611 -0.865117  ...   \n",
       "...                           ...    ...       ...       ...       ...  ...   \n",
       "7163659                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163660                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163661                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163662                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163663                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163664                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163665                       NaN      H  0.277779 -2.697872  0.195770  ...   \n",
       "7163666                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163667                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163668                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163669                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163670                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163671                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163672                       NaN      H  2.515854 -1.151784  0.527369  ...   \n",
       "7163673                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163674                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163675                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163676                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163677                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163678                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163679                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163680                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163681                       NaN      H  0.013699  1.199431 -1.680192  ...   \n",
       "7163682                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163683                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163684                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163685                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163686                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163687                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "7163688                       NaN      H  1.260745 -1.246754 -1.906767  ...   \n",
       "\n",
       "              z_1      dist  1JHC  1JHN  2JHC  2JHH  2JHN  3JHC  3JHH  3JHN  \n",
       "0        0.008001  1.091953     1     0     0     0     0     0     0     0  \n",
       "1        0.000277  1.783120     0     0     0     1     0     0     0     0  \n",
       "2       -0.876644  1.783147     0     0     0     1     0     0     0     0  \n",
       "3        0.906397  1.783157     0     0     0     1     0     0     0     0  \n",
       "4        0.008001  1.091952     1     0     0     0     0     0     0     0  \n",
       "5       -0.876644  1.783158     0     0     0     1     0     0     0     0  \n",
       "6        0.906397  1.783148     0     0     0     1     0     0     0     0  \n",
       "7        0.008001  1.091946     1     0     0     0     0     0     0     0  \n",
       "8        0.906397  1.783148     0     0     0     1     0     0     0     0  \n",
       "9        0.008001  1.091948     1     0     0     0     0     0     0     0  \n",
       "10       0.062564  1.017190     0     1     0     0     0     0     0     0  \n",
       "11      -0.028758  1.618523     0     0     0     1     0     0     0     0  \n",
       "12      -0.775543  1.618710     0     0     0     1     0     0     0     0  \n",
       "13       0.062564  1.017187     0     1     0     0     0     0     0     0  \n",
       "14      -0.775543  1.618706     0     0     0     1     0     0     0     0  \n",
       "15       0.062564  1.017208     0     1     0     0     0     0     0     0  \n",
       "16       0.000693  1.513358     0     0     0     1     0     0     0     0  \n",
       "17       0.008276  1.066598     1     0     0     0     0     0     0     0  \n",
       "18       0.001929  2.218346     0     0     0     0     1     0     0     0  \n",
       "19       0.010433  1.094954     1     0     0     0     0     0     0     0  \n",
       "20       0.001999  2.182492     0     0     1     0     0     0     0     0  \n",
       "21      -0.865117  1.765219     0     0     0     1     0     0     0     0  \n",
       "22       0.900024  1.765264     0     0     0     1     0     0     0     0  \n",
       "23       0.877544  2.543341     0     0     0     0     0     0     1     0  \n",
       "24       0.009508  3.095899     0     0     0     0     0     0     1     0  \n",
       "25      -0.887601  2.543368     0     0     0     0     0     0     1     0  \n",
       "26       0.010433  1.094958     1     0     0     0     0     0     0     0  \n",
       "27       0.001999  2.182487     0     0     1     0     0     0     0     0  \n",
       "28       0.900024  1.765247     0     0     0     1     0     0     0     0  \n",
       "29       0.877544  3.095900     0     0     0     0     0     0     1     0  \n",
       "...           ...       ...   ...   ...   ...   ...   ...   ...   ...   ...  \n",
       "7163659  0.144805  1.080482     1     0     0     0     0     0     0     0  \n",
       "7163660  0.339508  2.314978     0     0     1     0     0     0     0     0  \n",
       "7163661  0.541102  3.343894     0     0     0     0     0     1     0     0  \n",
       "7163662 -0.972098  3.313530     0     0     0     0     0     1     0     0  \n",
       "7163663 -1.022360  2.307978     0     0     1     0     0     0     0     0  \n",
       "7163664  0.527369  2.740315     0     0     0     0     0     0     1     0  \n",
       "7163665 -1.906767  2.737267     0     0     0     0     0     0     1     0  \n",
       "7163666  0.604295  3.378965     0     0     0     0     0     1     0     0  \n",
       "7163667  0.144805  2.324548     0     0     1     0     0     0     0     0  \n",
       "7163668  0.339508  1.080551     1     0     0     0     0     0     0     0  \n",
       "7163669  0.541102  3.119290     0     0     0     0     0     1     0     0  \n",
       "7163670 -0.972098  3.378975     0     0     0     0     0     1     0     0  \n",
       "7163671 -1.022360  2.324550     0     0     1     0     0     0     0     0  \n",
       "7163672 -1.906767  2.740317     0     0     0     0     0     0     1     0  \n",
       "7163673  0.409953  2.532645     0     0     0     0     0     1     0     0  \n",
       "7163674 -0.516941  2.248295     0     0     0     0     1     0     0     0  \n",
       "7163675  0.604295  3.093895     0     0     0     0     0     1     0     0  \n",
       "7163676  0.144805  3.367225     0     0     0     0     0     1     0     0  \n",
       "7163677  0.339508  3.192797     0     0     0     0     0     1     0     0  \n",
       "7163678  0.541102  2.298957     0     0     1     0     0     0     0     0  \n",
       "7163679 -0.972098  1.088204     1     0     0     0     0     0     0     0  \n",
       "7163680 -1.022360  2.264441     0     0     1     0     0     0     0     0  \n",
       "7163681 -1.906767  2.755046     0     0     0     0     0     0     1     0  \n",
       "7163682 -0.516941  3.424258     0     0     0     0     0     0     0     1  \n",
       "7163683  0.604295  3.313536     0     0     0     0     0     1     0     0  \n",
       "7163684  0.144805  2.307978     0     0     1     0     0     0     0     0  \n",
       "7163685  0.339508  2.314978     0     0     1     0     0     0     0     0  \n",
       "7163686  0.541102  3.343890     0     0     0     0     0     1     0     0  \n",
       "7163687 -0.972098  2.315573     0     0     1     0     0     0     0     0  \n",
       "7163688 -1.022360  1.080482     1     0     0     0     0     0     0     0  \n",
       "\n",
       "[7163689 rows x 23 columns]"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "coupling"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling = coupling.groupby(['molecule_name'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling_edge_index = {}\n",
    "coupling_edge_attr = {}\n",
    "coupling_edge_dist = {}\n",
    "coupling_y = {}\n",
    "coupling_id = {}\n",
    "for k,v in coupling:\n",
    "    coupling_edge_index[k] = v[['atom_index_0','atom_index_1']].values.T\n",
    "    coupling_edge_attr[k] = v[['1JHC','1JHN','2JHC','2JHH','2JHN','3JHC','3JHH','3JHN']].values.astype(np.float32)\n",
    "    coupling_edge_dist[k] = v[['dist']].values.astype(np.float32)\n",
    "    if not np.any(np.isnan(v.scalar_coupling_constant.values)):\n",
    "        coupling_y[k] = v.scalar_coupling_constant.values.astype(np.float32)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/coupling_edge_index.pickle', 'wb') as handle:\n",
    "    pickle.dump(coupling_edge_index, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/coupling_edge_attr.pickle', 'wb') as handle:\n",
    "    pickle.dump(coupling_edge_attr, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/coupling_edge_dist.pickle', 'wb') as handle:\n",
    "    pickle.dump(coupling_edge_dist, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/coupling_y.pickle', 'wb') as handle:\n",
    "    pickle.dump(coupling_y, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "coupling_id = {}\n",
    "for k,v in coupling:\n",
    "    coupling_id[k] = v.id.values"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/coupling_id.pickle', 'wb') as handle:\n",
    "    pickle.dump(coupling_id, handle, protocol=pickle.HIGHEST_PROTOCOL)  "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_mol = np.unique(train.molecule_name)\n",
    "test_mol = np.unique(test.molecule_name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_mol = np.random.permutation(train_mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_mol2 = train_mol[:70000]\n",
    "val_mol = train_mol[70000:]\n",
    "train_mol = train_mol2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 91,
   "metadata": {},
   "outputs": [],
   "source": [
    "def create_data(mols,IsTrain):\n",
    "    type_list = [[] for _ in range(8)]\n",
    "    tot_list = []\n",
    "    if not IsTrain:\n",
    "        test_id_type_list = [[] for _ in range(8)]\n",
    "        test_id_list = []\n",
    "        \n",
    "    for m in mols:\n",
    "        if IsTrain:\n",
    "            dict_ = {'x':structures_dict[m],'edge_index':bonds_edge_index[m],\\\n",
    "                               'edge_attr':bonds_edge_attr[m],'y':coupling_y[m],\\\n",
    "                               'edge_index3':coupling_edge_index[m],'edge_attr3':coupling_edge_attr[m],\\\n",
    "                               'edge_attr4':coupling_edge_dist[m]}\n",
    "            tot_list.append(copy.deepcopy(dict_))\n",
    "                        \n",
    "            temp = dict_['edge_attr3'].argmax(1)\n",
    "            for i in np.nonzero(dict_['edge_attr3'].sum(0))[0]:\n",
    "                dict_['type_attr'] = (temp==i).astype(np.uint8)\n",
    "                type_list[i].append(copy.deepcopy(dict_))\n",
    "        else:\n",
    "            dict_ = {'x':structures_dict[m],'edge_index':bonds_edge_index[m],\\\n",
    "                       'edge_attr':bonds_edge_attr[m],\\\n",
    "                       'edge_index3':coupling_edge_index[m],'edge_attr3':coupling_edge_attr[m],\\\n",
    "                       'edge_attr4':coupling_edge_dist[m]}\n",
    "            tot_list.append(copy.deepcopy(dict_))\n",
    "            test_id_list.append(coupling_id[m])\n",
    "            \n",
    "            temp = dict_['edge_attr3'].argmax(1)\n",
    "            for i in np.nonzero(dict_['edge_attr3'].sum(0))[0]:\n",
    "                dict_['type_attr'] = (temp==i).astype(np.uint8)\n",
    "                type_list[i].append(copy.deepcopy(dict_))\n",
    "                test_id_type_list[i].append(coupling_id[m][temp==i])\n",
    "    \n",
    "    if IsTrain:\n",
    "        return tot_list,type_list \n",
    "    else:\n",
    "        return tot_list,type_list,np.concatenate(test_id_list),[np.concatenate(type_i) for type_i in test_id_type_list]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 98,
   "metadata": {},
   "outputs": [],
   "source": [
    "tot_list_train,type_list_train = create_data(train_mol,True)\n",
    "tot_list_val,type_list_val = create_data(val_mol,True)\n",
    "tot_list_test,type_list_test,test_id,test_id_type = create_data(test_mol,False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 99,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/train_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(tot_list_train, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/val_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(tot_list_val, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/test_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(tot_list_test, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 103,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/test_data_ACSF_id.pickle', 'wb') as handle:\n",
    "    pickle.dump(test_id, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [],
   "source": [
    "def save_type(prefix,type_list):\n",
    "    for i,type_ in enumerate(type_list):\n",
    "        with open(prefix+'_type_'+str(i)+'.pickle', 'wb') as handle:\n",
    "            pickle.dump(type_, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 101,
   "metadata": {},
   "outputs": [],
   "source": [
    "save_type('../Data/train_data_ACSF',type_list_train)\n",
    "save_type('../Data/val_data_ACSF',type_list_val)\n",
    "save_type('../Data/test_data_ACSF',type_list_test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 105,
   "metadata": {},
   "outputs": [],
   "source": [
    "save_type('../Data/test_data_ACSF_id',test_id_type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "numpy -> torch"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/train_data_ACSF.pickle', 'rb') as handle:\n",
    "    train_data = pickle.load(handle)\n",
    "with open('../Data/val_data_ACSF.pickle', 'rb') as handle:\n",
    "    val_data = pickle.load(handle)\n",
    "with open('../Data/test_data_ACSF.pickle', 'rb') as handle:\n",
    "    test_data = pickle.load(handle)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "def load_type(prefix):\n",
    "    data = []\n",
    "    for i in range(8):\n",
    "        with open(prefix+'_type_'+str(i)+'.pickle', 'rb') as handle:\n",
    "            data.append(pickle.load(handle))\n",
    "    return data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_data_type = load_type('../Data/train_data_ACSF')\n",
    "val_data_type = load_type('../Data/val_data_ACSF')\n",
    "test_data_type = load_type('../Data/test_data_ACSF')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "# convert numpy array to torch array\n",
    "import torch\n",
    "train_data = [{k:torch.tensor(i[k]) for k in i.keys()} for i in train_data]\n",
    "val_data = [{k:torch.tensor(i[k]) for k in i.keys()} for i in val_data]\n",
    "test_data = [{k:torch.tensor(i[k]) for k in i.keys()} for i in test_data]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "def numpy2torch(type_list):\n",
    "    out = []\n",
    "    for type_ in type_list:\n",
    "        out.append([{k:torch.tensor(i[k]) for k in i.keys()} for i in type_])\n",
    "    return out"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_data_type = numpy2torch(train_data_type)\n",
    "val_data_type = numpy2torch(val_data_type)\n",
    "test_data_type = numpy2torch(test_data_type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('../Data/train_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(train_data, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/val_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(val_data, handle, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "with open('../Data/test_data_ACSF.pickle', 'wb') as handle:\n",
    "    pickle.dump(test_data, handle, protocol=pickle.HIGHEST_PROTOCOL)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [],
   "source": [
    "save_type('../Data/train_data_ACSF',train_data_type)\n",
    "save_type('../Data/val_data_ACSF',val_data_type)\n",
    "save_type('../Data/test_data_ACSF',test_data_type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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