pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.94	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
2.71	AttenGpKa training set	1	0	[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O	[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O