--- dataset_info: - config_name: '4.2' features: - name: backbone struct: - name: coords dtype: array2_d: shape: - null - 3 dtype: float32 - name: restype_index dtype: array1_d: shape: - null dtype: uint8 - name: chain_id dtype: array1_d: shape: - null dtype: string - name: atom_name dtype: array1_d: shape: - null dtype: string - name: residue_starts dtype: array1_d: shape: - null dtype: uint32 - name: hetero dtype: array1_d: shape: - null dtype: bool - name: element dtype: array1_d: shape: - null dtype: string - name: num_chains dtype: int32 - name: name dtype: string - name: CATH dtype: string splits: - name: test num_bytes: 22661222.0 num_examples: 1120 - name: train num_bytes: 487421785.0 num_examples: 18024 - name: validation num_bytes: 13182171.0 num_examples: 608 download_size: 141115822 dataset_size: 523265178.0 bio_features: - name: backbone dtype: protein_atom_array_feature: residue_dictionary: residue_names: - ALA - ARG - ASN - ASP - CYS - GLN - GLU - GLY - HIS - ILE - LEU - LYS - MET - PHE - PRO - SER - THR - TRP - TYR - UNK - VAL residue_letters: - A - R - N - D - C - Q - E - G - H - I - L - K - M - F - P - S - T - W - Y - X - V residue_atoms: ALA: - N - CA - C - O - CB ARG: - N - CA - C - O - CB - CG - CD - NE - CZ - NH1 - NH2 ASN: - N - CA - C - O - CB - CG - OD1 - ND2 ASP: - N - CA - C - O - CB - CG - OD1 - OD2 CYS: - N - CA - C - O - CB - SG GLN: - N - CA - C - O - CB - CG - CD - OE1 - NE2 GLU: - N - CA - C - O - CB - CG - CD - OE1 - OE2 GLY: - N - CA - C - O HIS: - N - CA - C - O - CB - CG - ND1 - CD2 - CE1 - NE2 ILE: - N - CA - C - O - CB - CG1 - CG2 - CD1 LEU: - N - CA - C - O - CB - CG - CD1 - CD2 LYS: - N - CA - C - O - CB - CG - CD - CE - NZ MET: - N - CA - C - O - CB - CG - SD - CE PHE: - N - CA - C - O - CB - CG - CD1 - CD2 - CE1 - CE2 - CZ PRO: - N - CA - C - O - CB - CG - CD SER: - N - CA - C - O - CB - OG THR: - N - CA - C - O - CB - OG1 - CG2 TRP: - N - CA - C - O - CB - CG - CD1 - CD2 - NE1 - CE2 - CE3 - CZ2 - CZ3 - CH2 TYR: - N - CA - C - O - CB - CG - CD1 - CD2 - CE1 - CE2 - CZ - OH UNK: - N - CA - C - O - CB - CG VAL: - N - CA - C - O - CB - CG1 - CG2 residue_elements: ALA: - N - C - C - O - C ARG: - N - C - C - O - C - C - C - N - C - N - N ASN: - N - C - C - O - C - C - O - N ASP: - N - C - C - O - C - C - O - O CYS: - N - C - C - O - C - S GLN: - N - C - C - O - C - C - C - O - N GLU: - N - C - C - O - C - C - C - O - O GLY: - N - C - C - O HIS: - N - C - C - O - C - C - N - C - C - N ILE: - N - C - C - O - C - C - C - C LEU: - N - C - C - O - C - C - C - C LYS: - N - C - C - O - C - C - C - C - N MET: - N - C - C - O - C - C - S - C PHE: - N - C - C - O - C - C - C - C - C - C - C PRO: - N - C - C - O - C - C - C SER: - N - C - C - O - C - O THR: - N - C - C - O - C - O - C TRP: - N - C - C - O - C - C - C - C - N - C - C - C - C - C TYR: - N - C - C - O - C - C - C - C - C - C - C - O UNK: - N - C - C - O - C - C VAL: - N - C - C - O - C - C - C unknown_residue_name: UNK atom_types: - N - CA - C - CB - O - CG - CG1 - CG2 - OG - OG1 - SG - CD - CD1 - CD2 - ND1 - ND2 - OD1 - OD2 - SD - CE - CE1 - CE2 - CE3 - NE - NE1 - NE2 - OE1 - OE2 - CH2 - NH1 - NH2 - OH - CZ - CZ2 - CZ3 - NZ - OXT element_types: - C - N - O - S residue_categories: ALA: protein ARG: protein ASN: protein ASP: protein CYS: protein GLN: protein GLU: protein GLY: protein HIS: protein ILE: protein LEU: protein LYS: protein MET: protein PHE: protein PRO: protein SER: protein THR: protein TRP: protein TYR: protein UNK: protein VAL: protein backbone_atoms: - N - CA - C - O conversions: - residue: MSE to_residue: MET atom_swaps: - - SE - SD element_swaps: - - SE - S - residue: SEC to_residue: CYS atom_swaps: - - SE - SG element_swaps: - - SE - S backbone_only: true - name: num_chains dtype: int32 - name: name dtype: string - name: CATH dtype: string - config_name: '4.3' features: - name: backbone struct: - name: coords dtype: array2_d: shape: - null - 3 dtype: float32 - name: restype_index dtype: array1_d: shape: - null dtype: uint8 - name: chain_id dtype: array1_d: shape: - null dtype: string - name: atom_name dtype: array1_d: shape: - null dtype: string - name: residue_starts dtype: array1_d: shape: - null dtype: uint32 - name: hetero dtype: array1_d: shape: - null dtype: bool - name: element dtype: array1_d: shape: - null dtype: string - name: num_chains dtype: int32 - name: name dtype: string - name: CATH dtype: string splits: - name: train num_bytes: 441739545.0 num_examples: 16699 - name: test num_bytes: 38851651.0 num_examples: 1882 - name: validation num_bytes: 34041442.0 num_examples: 1529 download_size: 139755975 dataset_size: 514632638.0 bio_features: - name: backbone dtype: protein_atom_array_feature: residue_dictionary: residue_names: - ALA - ARG - ASN - ASP - CYS - GLN - GLU - GLY - HIS - ILE - LEU - LYS - MET - PHE - PRO - SER - THR - TRP - TYR - UNK - VAL residue_letters: - A - R - N - D - C - Q - E - G - H - I - L - K - M - F - P - S - T - W - Y - X - V residue_atoms: ALA: - N - CA - C - O - CB ARG: - N - CA - C - O - CB - CG - CD - NE - CZ - NH1 - NH2 ASN: - N - CA - C - O - CB - CG - OD1 - ND2 ASP: - N - CA - C - O - CB - CG - OD1 - OD2 CYS: - N - CA - C - O - CB - SG GLN: - N - CA - C - O - CB - CG - CD - OE1 - NE2 GLU: - N - CA - C - O - CB - CG - CD - OE1 - OE2 GLY: - N - CA - C - O HIS: - N - CA - C - O - CB - CG - ND1 - CD2 - CE1 - NE2 ILE: - N - CA - C - O - CB - CG1 - CG2 - CD1 LEU: - N - CA - C - O - CB - CG - CD1 - CD2 LYS: - N - CA - C - O - CB - CG - CD - CE - NZ MET: - N - CA - C - O - CB - CG - SD - CE PHE: - N - CA - C - O - CB - CG - CD1 - CD2 - CE1 - CE2 - CZ PRO: - N - CA - C - O - CB - CG - CD SER: - N - CA - C - O - CB - OG THR: - N - CA - C - O - CB - OG1 - CG2 TRP: - N - CA - C - O - CB - CG - CD1 - CD2 - NE1 - CE2 - CE3 - CZ2 - CZ3 - CH2 TYR: - N - CA - C - O - CB - CG - CD1 - CD2 - CE1 - CE2 - CZ - OH UNK: - N - CA - C - O - CB - CG VAL: - N - CA - C - O - CB - CG1 - CG2 residue_elements: ALA: - N - C - C - O - C ARG: - N - C - C - O - C - C - C - N - C - N - N ASN: - N - C - C - O - C - C - O - N ASP: - N - C - C - O - C - C - O - O CYS: - N - C - C - O - C - S GLN: - N - C - C - O - C - C - C - O - N GLU: - N - C - C - O - C - C - C - O - O GLY: - N - C - C - O HIS: - N - C - C - O - C - C - N - C - C - N ILE: - N - C - C - O - C - C - C - C LEU: - N - C - C - O - C - C - C - C LYS: - N - C - C - O - C - C - C - C - N MET: - N - C - C - O - C - C - S - C PHE: - N - C - C - O - C - C - C - C - C - C - C PRO: - N - C - C - O - C - C - C SER: - N - C - C - O - C - O THR: - N - C - C - O - C - O - C TRP: - N - C - C - O - C - C - C - C - N - C - C - C - C - C TYR: - N - C - C - O - C - C - C - C - C - C - C - O UNK: - N - C - C - O - C - C VAL: - N - C - C - O - C - C - C unknown_residue_name: UNK atom_types: - N - CA - C - CB - O - CG - CG1 - CG2 - OG - OG1 - SG - CD - CD1 - CD2 - ND1 - ND2 - OD1 - OD2 - SD - CE - CE1 - CE2 - CE3 - NE - NE1 - NE2 - OE1 - OE2 - CH2 - NH1 - NH2 - OH - CZ - CZ2 - CZ3 - NZ - OXT element_types: - C - N - O - S residue_categories: ALA: protein ARG: protein ASN: protein ASP: protein CYS: protein GLN: protein GLU: protein GLY: protein HIS: protein ILE: protein LEU: protein LYS: protein MET: protein PHE: protein PRO: protein SER: protein THR: protein TRP: protein TYR: protein UNK: protein VAL: protein backbone_atoms: - N - CA - C - O conversions: - residue: MSE to_residue: MET atom_swaps: - - SE - SD element_swaps: - - SE - S - residue: SEC to_residue: CYS atom_swaps: - - SE - SG element_swaps: - - SE - S backbone_only: true - name: num_chains dtype: int32 - name: name dtype: string - name: CATH dtype: string configs: - config_name: '4.2' data_files: - split: test path: 4.2/test-* - split: train path: 4.2/train-* - split: validation path: 4.2/validation-* - config_name: '4.3' data_files: - split: train path: 4.3/train-* - split: test path: 4.3/test-* - split: validation path: 4.3/validation-* ---