PyContact 1 analysis was performed on all residues present in each system in order to generate the features (i.e., the non-covalent interactions) needed for our approach. PyContact 1 analyses a given trajectory file to identify and calculate the strength of all non-covalent interactions present in the trajectory on a per frame basis. Here, we used the default cut-offs and settings provided by PyContact 1 to label each interaction as one of the following: a hydrogen bond, a salt bridge, a hydrophobic interaction, and a van der Waals interaction.