Finally, we note that for the db-MFCC-MBE(2) scheme, the largest error per amino acid (3.5 kJ/mol) is found for 3I40, where the error also increases compared to the eb-MFCC-MBE(2) scheme. Again, this seems to be due to fortunate error cancellation in the energy-based expansions. Likely, the inclusion of additional two-body terms (that are neglected due to distance-based screening) and/or of three-body contributions will rectify this.