Error Total = 0.928 × Error Ala + 0.072 × Error Gly (6) with the prefactors corresponding to the relative frequency of each amino acid in the human proteome. Preliminary testing (Section S1.1) showed that a weighting function and regularization did not significantly improve the conformations sampled during the dipeptide MD simulations and so were not used (λ = 0, W = 0).