# label exp_avg exp_sigma calc_avg calc_avg_rew violation 
C1_1H2'_C2_H1' 	4.210e+00	4.000e-01	5.163e+00	4.394e+00	10
C1_1H2'_C2_1H5'	2.820e+00	1.600e-01	3.073e+00	2.546e+00	11
C1_H5_C2_H5    	3.790e+00	2.800e-01	4.255e+00	3.563e+00	10
C1_H6_C1_H1'   	3.460e+00	2.200e-01	3.405e+00	3.432e+00	00
C1_H6_C1_1H2'  	3.380e+00	2.200e-01	3.346e+00	3.380e+00	00
C1_H6_C2_H5    	3.660e+00	2.500e-01	4.225e+00	3.585e+00	10
C2_H5_C1_1H2'  	4.430e+00	4.900e-01	4.547e+00	4.139e+00	00
C2_H5_C3_H5    	3.800e+00	2.800e-01	3.831e+00	3.317e+00	01
C2_H6_C1_1H2'  	2.730e+00	1.500e-01	3.237e+00	2.751e+00	10
C2_H6_C2_H1'   	3.430e+00	2.200e-01	3.463e+00	3.574e+00	00
C2_H6_C2_2H5'  	3.490e+00	2.300e-01	4.365e+00	4.266e+00	11
C3_H3'_C4_1H2' 	3.320e+00	2.000e-01	3.309e+00	3.979e+00	01
C3_H5_C4_H5    	3.670e+00	2.600e-01	4.287e+00	3.544e+00	10
C3_H6_C3_1H2'  	3.020e+00	1.700e-01	2.995e+00	3.294e+00	01
C3_H6_C3_H3'   	2.620e+00	1.500e-01	2.740e+00	2.853e+00	01
C3_H6_C3_1H5'  	3.850e+00	3.000e-01	3.670e+00	3.662e+00	00
C3_H6_C4_1H2'  	4.000e+00	3.400e-01	4.474e+00	5.079e+00	11
C3_H6_C4_H5    	3.840e+00	2.900e-01	4.284e+00	3.436e+00	11
C4_H1'_C3_1H2' 	4.390e+00	4.800e-01	5.411e+00	4.342e+00	10
C4_H5_C3_1H2'  	3.540e+00	2.400e-01	3.836e+00	3.847e+00	11
C4_H5_C3_H3'   	3.370e+00	2.100e-01	3.611e+00	3.165e+00	10
C4_H6_C3_1H2'  	2.790e+00	1.600e-01	3.335e+00	2.819e+00	10
C4_H6_C3_H3'   	2.760e+00	1.600e-01	2.987e+00	2.543e+00	11
C4_H6_C4_1H2'  	2.880e+00	1.700e-01	2.803e+00	2.896e+00	00
C4_H6_C4_H3'   	2.610e+00	1.400e-01	3.026e+00	2.731e+00	10
C4_H6_C4_H4'   	3.960e+00	3.200e-01	4.301e+00	4.218e+00	10
C4_H6_C4_2H5'  	3.980e+00	3.300e-01	4.264e+00	4.165e+00	00
# CHI2:         3.1469   1.9907 
# RMSD:         0.4437   0.3523 
# Violations:       16       10 
# ndata:            27    20000 
