Table S1.

MSM hyperparameters were tuned via grid search

Hyperparameter	Grid search values
No. of tICA components	1, 2, 3, 4
tICA lag time, ns	1, 2, 5
No. of MSM microstates	25, 50, 100, 200, 400, 800
MSM lag time, ns	0.1, 0.2, 0.5, 1, 2, 5, 10, 20