REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ly8_1_A DATA FIRST_RESID 5 DATA SEQUENCE GGGSVTcPGG QSTSNSQccV WFDVLDDLQT NFYQGSKcES PVRKSLRIAF DATA SEQUENCE HDAIGFSPAL TAAGQFGGGG ADGSIIAHSN IELAFPANGG LTDTVEALRA DATA SEQUENCE VGINHGVSFG DLIQFAAAVG MSNcPGSPRL EFLTGRSNSS QPSPPSLIPG DATA SEQUENCE PGNTVTAILD RFGDAGFSPD EVVDLLAAHS LASQEGLNSA IFRSPLDSTP DATA SEQUENCE QVFDTQFYIE TLLKGTTQPG PSLGFAEELS PFPGGFRIRS DALLARDSRT DATA SEQUENCE AcRWQSMTSS NEVMGQRFRA AMAKMSVLGF DRNALTDcSD VIPSAVSNNA DATA SEQUENCE APVIPGGLTV DDIEVScPSE PFPEIATASG PLPSLAPAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 5 G C 0.000 174.905 174.900 0.008 0.000 0.946 5 G CA 0.000 45.103 45.100 0.006 0.000 0.502 6 G N -1.255 107.551 108.800 0.010 0.000 3.349 6 G HA2 0.544 4.483 3.960 -0.035 0.000 0.202 6 G HA3 0.544 4.483 3.960 -0.035 0.000 0.202 6 G C 1.597 176.506 174.900 0.015 0.000 1.588 6 G CA 1.437 46.544 45.100 0.012 0.000 1.198 6 G HN 3.127 nan 8.290 nan 0.000 0.588 7 G N -0.919 107.891 108.800 0.017 0.000 2.570 7 G HA2 0.404 4.343 3.960 -0.035 0.000 0.686 7 G HA3 0.404 4.343 3.960 -0.035 0.000 0.686 7 G C -0.167 174.749 174.900 0.027 0.000 1.257 7 G CA 0.381 45.492 45.100 0.020 0.000 0.846 7 G HN 1.729 nan 8.290 nan 0.000 0.627 8 S N -0.900 114.818 115.700 0.030 0.000 2.572 8 S HA 0.560 5.009 4.470 -0.035 0.000 0.279 8 S C 0.928 175.552 174.600 0.040 0.000 1.341 8 S CA 0.252 58.476 58.200 0.040 0.000 1.043 8 S CB 1.214 64.437 63.200 0.039 0.000 0.887 8 S HN 1.938 nan 8.310 nan 0.000 0.516 9 V N 0.166 120.111 119.914 0.053 0.000 3.126 9 V HA 0.796 4.895 4.120 -0.035 0.000 0.314 9 V C -0.335 175.791 176.094 0.055 0.000 1.138 9 V CA -0.849 61.481 62.300 0.049 0.000 1.034 9 V CB 1.879 33.734 31.823 0.054 0.000 1.075 9 V HN 0.677 nan 8.190 nan 0.000 0.442 10 T N 1.490 116.067 114.554 0.040 0.000 2.779 10 T HA 0.480 4.808 4.350 -0.035 0.000 0.280 10 T C -0.081 174.638 174.700 0.032 0.000 0.987 10 T CA -0.137 61.979 62.100 0.026 0.000 0.966 10 T CB 0.801 69.674 68.868 0.008 0.000 0.933 10 T HN 0.999 nan 8.240 nan 0.000 0.442 11 c N 4.550 123.169 118.600 0.033 0.000 2.563 11 c HA 0.220 4.769 4.570 -0.035 0.000 0.358 11 c C -0.437 173.658 174.090 0.008 0.000 1.336 11 c CA -1.229 55.128 56.329 0.047 0.000 2.454 11 c CB 0.369 42.934 42.510 0.092 0.000 2.448 11 c HN 0.703 nan 8.230 nan 0.000 0.670 12 P HA -0.035 nan 4.420 nan 0.000 0.216 12 P C 1.280 178.571 177.300 -0.015 0.000 1.150 12 P CA 1.585 64.688 63.100 0.005 0.000 0.843 12 P CB -0.020 31.689 31.700 0.016 0.000 0.787 13 G N -2.002 106.778 108.800 -0.034 0.000 2.920 13 G HA2 0.230 4.169 3.960 -0.035 0.000 0.208 13 G HA3 0.230 4.169 3.960 -0.035 0.000 0.208 13 G C 1.165 176.007 174.900 -0.097 0.000 1.159 13 G CA 0.478 45.540 45.100 -0.064 0.000 0.784 13 G HN 0.415 nan 8.290 nan 0.000 0.535 14 G N -0.946 107.802 108.800 -0.087 0.000 2.225 14 G HA2 -0.276 3.663 3.960 -0.035 0.000 0.254 14 G HA3 -0.276 3.663 3.960 -0.035 0.000 0.254 14 G C 0.436 175.260 174.900 -0.128 0.000 0.988 14 G CA 0.320 45.370 45.100 -0.084 0.000 0.625 14 G HN 0.623 nan 8.290 nan 0.000 0.527 15 Q N 0.709 120.364 119.800 -0.242 0.000 2.421 15 Q HA 0.572 4.891 4.340 -0.035 0.000 0.255 15 Q C 0.449 176.355 176.000 -0.156 0.000 1.013 15 Q CA 0.680 56.273 55.803 -0.349 0.000 0.895 15 Q CB 1.210 29.350 28.738 -0.997 0.000 1.271 15 Q HN 0.295 nan 8.270 nan 0.000 0.460 16 S N 0.506 116.169 115.700 -0.061 0.000 2.462 16 S HA 0.633 5.082 4.470 -0.035 0.000 0.294 16 S C -0.825 173.869 174.600 0.156 0.000 1.144 16 S CA -0.376 57.851 58.200 0.044 0.000 1.088 16 S CB 0.859 64.079 63.200 0.033 0.000 1.009 16 S HN 0.570 nan 8.310 nan 0.000 0.484 17 T N 1.555 116.217 114.554 0.180 0.000 2.841 17 T HA 0.439 4.767 4.350 -0.035 0.000 0.296 17 T C 1.212 175.991 174.700 0.132 0.000 1.166 17 T CA 0.022 62.254 62.100 0.221 0.000 1.007 17 T CB 1.194 70.266 68.868 0.341 0.000 1.253 17 T HN 0.677 nan 8.240 nan 0.000 0.511 18 S N 2.014 117.779 115.700 0.107 0.000 2.406 18 S HA 0.110 4.558 4.470 -0.035 0.000 0.228 18 S C 0.782 175.417 174.600 0.058 0.000 1.020 18 S CA 0.338 58.578 58.200 0.068 0.000 0.965 18 S CB -0.226 63.003 63.200 0.048 0.000 0.798 18 S HN 0.688 nan 8.310 nan 0.000 0.488 19 N N 0.128 118.869 118.700 0.069 0.000 2.277 19 N HA 0.205 4.924 4.740 -0.035 0.000 0.286 19 N C 0.582 176.139 175.510 0.078 0.000 1.140 19 N CA 0.417 53.502 53.050 0.057 0.000 0.799 19 N CB 2.200 40.707 38.487 0.034 0.000 1.596 19 N HN 0.170 nan 8.380 nan 0.000 0.473 20 S N 2.013 117.752 115.700 0.065 0.000 2.419 20 S HA -0.197 4.252 4.470 -0.035 0.000 0.235 20 S C 1.195 175.840 174.600 0.075 0.000 1.019 20 S CA 1.145 59.388 58.200 0.070 0.000 0.982 20 S CB -0.244 62.984 63.200 0.047 0.000 0.789 20 S HN 0.704 nan 8.310 nan 0.000 0.490 21 Q N -0.219 119.622 119.800 0.068 0.000 2.437 21 Q HA 0.042 4.361 4.340 -0.035 0.000 0.210 21 Q C 1.811 177.907 176.000 0.160 0.000 0.972 21 Q CA 1.099 56.951 55.803 0.081 0.000 0.903 21 Q CB -0.494 28.281 28.738 0.061 0.000 0.967 21 Q HN 0.717 nan 8.270 nan 0.000 0.486 22 c N -1.077 117.617 118.600 0.157 0.000 2.533 22 c HA 0.008 4.557 4.570 -0.035 0.000 0.272 22 c C 2.614 176.786 174.090 0.137 0.000 1.371 22 c CA -0.536 55.912 56.329 0.199 0.000 1.758 22 c CB -0.766 41.803 42.510 0.097 0.000 1.972 22 c HN 0.635 nan 8.230 nan 0.000 0.522 23 c N 0.170 118.873 118.600 0.171 0.000 2.401 23 c HA -0.133 4.416 4.570 -0.035 0.000 0.276 23 c C 2.778 176.950 174.090 0.137 0.000 1.233 23 c CA 1.477 57.959 56.329 0.255 0.000 1.753 23 c CB -1.465 41.158 42.510 0.188 0.000 2.029 23 c HN 0.543 nan 8.230 nan 0.000 0.478 24 V N -0.697 119.182 119.914 -0.058 0.000 2.594 24 V HA -0.186 3.913 4.120 -0.035 0.000 0.253 24 V C 1.802 177.640 176.094 -0.427 0.000 1.069 24 V CA 1.702 63.855 62.300 -0.246 0.000 1.082 24 V CB -0.434 31.147 31.823 -0.402 0.000 0.680 24 V HN 0.789 nan 8.190 nan 0.000 0.469 25 W N -1.044 120.094 121.300 -0.270 0.000 2.595 25 W HA 0.023 4.662 4.660 -0.035 0.000 0.257 25 W C 2.049 178.362 176.519 -0.345 0.000 1.267 25 W CA 0.550 57.586 57.345 -0.515 0.000 1.300 25 W CB -0.453 28.597 29.460 -0.682 0.000 1.120 25 W HN 0.257 nan 8.180 nan 0.000 0.618 26 F N 0.393 120.396 119.950 0.088 0.000 2.325 26 F HA -0.181 4.325 4.527 -0.035 0.000 0.299 26 F C 2.014 177.831 175.800 0.028 0.000 1.090 26 F CA 0.952 59.011 58.000 0.099 0.000 1.392 26 F CB -0.275 38.772 39.000 0.079 0.000 1.053 26 F HN -0.165 nan 8.300 nan 0.000 0.521 27 D N 0.023 120.477 120.400 0.091 0.000 2.103 27 D HA -0.117 4.502 4.640 -0.035 0.000 0.199 27 D C 2.497 178.655 176.300 -0.236 0.000 0.978 27 D CA 1.225 55.217 54.000 -0.013 0.000 0.829 27 D CB -0.598 40.197 40.800 -0.010 0.000 0.981 27 D HN 0.099 nan 8.370 nan 0.000 0.464 28 V N 1.673 121.304 119.914 -0.472 0.000 2.407 28 V HA -0.219 3.880 4.120 -0.035 0.000 0.248 28 V C 2.536 178.654 176.094 0.041 0.000 1.055 28 V CA 1.013 63.012 62.300 -0.502 0.000 1.049 28 V CB -0.524 31.034 31.823 -0.441 0.000 0.662 28 V HN 0.108 nan 8.190 nan 0.000 0.455 29 L N 0.531 121.902 121.223 0.248 0.000 2.012 29 L HA -0.213 4.106 4.340 -0.035 0.000 0.210 29 L C 2.207 179.199 176.870 0.205 0.000 1.073 29 L CA 2.377 57.419 54.840 0.336 0.000 0.748 29 L CB -0.958 41.321 42.059 0.367 0.000 0.891 29 L HN 0.371 nan 8.230 nan 0.000 0.431 30 D N -1.031 119.467 120.400 0.163 0.000 2.144 30 D HA -0.230 4.389 4.640 -0.035 0.000 0.200 30 D C 1.713 178.092 176.300 0.131 0.000 0.978 30 D CA 1.242 55.325 54.000 0.138 0.000 0.833 30 D CB 0.020 40.893 40.800 0.122 0.000 0.961 30 D HN 0.495 nan 8.370 nan 0.000 0.470 31 D N 0.497 120.970 120.400 0.121 0.000 2.087 31 D HA -0.145 4.474 4.640 -0.035 0.000 0.192 31 D C 2.573 178.956 176.300 0.139 0.000 0.993 31 D CA 0.740 54.830 54.000 0.150 0.000 0.828 31 D CB -0.410 40.523 40.800 0.223 0.000 0.968 31 D HN 0.250 nan 8.370 nan 0.000 0.448 32 L N 0.275 121.579 121.223 0.135 0.000 1.989 32 L HA -0.209 4.110 4.340 -0.035 0.000 0.211 32 L C 2.784 179.786 176.870 0.220 0.000 1.071 32 L CA 1.174 56.096 54.840 0.137 0.000 0.749 32 L CB -0.570 41.575 42.059 0.143 0.000 0.890 32 L HN 0.123 nan 8.230 nan 0.000 0.431 33 Q N -0.623 119.333 119.800 0.260 0.000 2.124 33 Q HA -0.160 4.159 4.340 -0.035 0.000 0.202 33 Q C 2.198 178.309 176.000 0.184 0.000 0.977 33 Q CA 2.022 57.983 55.803 0.264 0.000 0.850 33 Q CB -0.561 28.284 28.738 0.178 0.000 0.901 33 Q HN 0.518 nan 8.270 nan 0.000 0.429 34 T N 1.534 116.174 114.554 0.143 0.000 2.732 34 T HA -0.027 4.302 4.350 -0.035 0.000 0.261 34 T C 1.546 176.303 174.700 0.096 0.000 1.040 34 T CA 1.114 63.278 62.100 0.106 0.000 1.145 34 T CB 0.035 68.959 68.868 0.093 0.000 0.866 34 T HN 0.254 nan 8.240 nan 0.000 0.427 35 N N 0.244 119.008 118.700 0.106 0.000 2.335 35 N HA 0.144 4.862 4.740 -0.035 0.000 0.197 35 N C 1.661 177.222 175.510 0.086 0.000 1.045 35 N CA 0.459 53.564 53.050 0.092 0.000 0.928 35 N CB -0.826 37.721 38.487 0.100 0.000 1.118 35 N HN 0.233 nan 8.380 nan 0.000 0.471 36 F N 1.408 121.296 119.950 -0.103 0.000 2.063 36 F HA -0.225 4.281 4.527 -0.035 0.000 0.298 36 F C 1.408 177.054 175.800 -0.257 0.000 1.109 36 F CA 1.629 59.481 58.000 -0.248 0.000 1.212 36 F CB -0.187 38.538 39.000 -0.458 0.000 0.973 36 F HN 0.115 nan 8.300 nan 0.000 0.480 37 Y N 0.546 120.868 120.300 0.037 0.000 2.495 37 Y HA 0.127 4.656 4.550 -0.035 0.000 0.293 37 Y C 0.455 176.322 175.900 -0.055 0.000 1.186 37 Y CA -0.422 57.630 58.100 -0.079 0.000 1.266 37 Y CB -0.612 37.855 38.460 0.012 0.000 1.101 37 Y HN 0.132 nan 8.280 nan 0.000 0.517 38 Q N 0.489 120.327 119.800 0.063 0.000 2.406 38 Q HA -0.254 4.065 4.340 -0.035 0.000 0.339 38 Q C 0.920 176.954 176.000 0.058 0.000 1.337 38 Q CA 0.909 56.737 55.803 0.043 0.000 0.985 38 Q CB -1.750 26.991 28.738 0.006 0.000 1.216 38 Q HN 0.803 nan 8.270 nan 0.000 0.415 39 G N -0.808 108.041 108.800 0.082 0.000 2.288 39 G HA2 -0.178 3.761 3.960 -0.035 0.000 0.205 39 G HA3 -0.178 3.761 3.960 -0.035 0.000 0.205 39 G C 0.147 175.084 174.900 0.063 0.000 1.071 39 G CA -0.205 44.933 45.100 0.065 0.000 0.788 39 G HN 0.794 nan 8.290 nan 0.000 0.491 40 S N -1.438 114.322 115.700 0.100 0.000 3.614 40 S HA -0.197 4.252 4.470 -0.035 0.000 0.360 40 S C 0.875 175.467 174.600 -0.012 0.000 1.023 40 S CA 1.928 60.159 58.200 0.051 0.000 1.114 40 S CB -0.726 62.487 63.200 0.022 0.000 0.907 40 S HN 1.031 nan 8.310 nan 0.000 0.470 41 K N 0.031 120.439 120.400 0.014 0.000 2.098 41 K HA 0.467 4.766 4.320 -0.035 0.000 0.257 41 K C 0.384 176.926 176.600 -0.097 0.000 0.999 41 K CA -0.433 55.837 56.287 -0.028 0.000 0.924 41 K CB 1.126 33.627 32.500 0.001 0.000 1.028 41 K HN 0.339 nan 8.250 nan 0.000 0.466 42 c N 3.491 122.035 118.600 -0.093 0.000 2.503 42 c HA 0.294 4.843 4.570 -0.035 0.000 0.356 42 c C -0.269 173.777 174.090 -0.073 0.000 1.168 42 c CA -0.179 56.079 56.329 -0.119 0.000 1.655 42 c CB -1.785 40.661 42.510 -0.107 0.000 1.660 42 c HN 0.736 nan 8.230 nan 0.000 0.484 43 E N 0.571 120.738 120.200 -0.054 0.000 2.573 43 E HA 0.267 4.596 4.350 -0.035 0.000 0.218 43 E C 0.978 177.553 176.600 -0.042 0.000 0.777 43 E CA -0.444 55.931 56.400 -0.042 0.000 0.970 43 E CB 0.386 30.068 29.700 -0.031 0.000 1.666 43 E HN 0.216 nan 8.360 nan 0.000 0.384 44 S N 0.492 116.164 115.700 -0.046 0.000 2.378 44 S HA -0.134 4.315 4.470 -0.035 0.000 0.229 44 S C -0.967 173.606 174.600 -0.046 0.000 1.052 44 S CA 2.284 60.453 58.200 -0.053 0.000 1.084 44 S CB -1.137 62.038 63.200 -0.043 0.000 0.950 44 S HN 0.215 nan 8.310 nan 0.000 0.440 45 P HA -0.070 nan 4.420 nan 0.000 0.216 45 P C 1.580 178.966 177.300 0.143 0.000 1.150 45 P CA 1.016 63.996 63.100 -0.200 0.000 0.843 45 P CB -0.121 31.148 31.700 -0.718 0.000 0.787 46 V N -0.202 119.827 119.914 0.191 0.000 2.307 46 V HA -0.241 3.858 4.120 -0.035 0.000 0.245 46 V C 2.446 178.600 176.094 0.101 0.000 1.045 46 V CA 1.823 64.226 62.300 0.171 0.000 1.024 46 V CB -0.939 30.836 31.823 -0.080 0.000 0.651 46 V HN 0.095 nan 8.190 nan 0.000 0.449 47 R N 0.003 120.522 120.500 0.032 0.000 2.075 47 R HA -0.107 4.212 4.340 -0.035 0.000 0.232 47 R C 2.411 178.730 176.300 0.031 0.000 1.126 47 R CA 1.021 57.123 56.100 0.003 0.000 0.963 47 R CB -0.369 29.901 30.300 -0.050 0.000 0.858 47 R HN 0.382 nan 8.270 nan 0.000 0.435 48 K N 0.548 120.978 120.400 0.050 0.000 2.057 48 K HA -0.091 4.208 4.320 -0.035 0.000 0.207 48 K C 2.178 178.847 176.600 0.117 0.000 1.049 48 K CA 1.223 57.550 56.287 0.066 0.000 0.931 48 K CB -0.486 32.064 32.500 0.083 0.000 0.714 48 K HN 0.058 nan 8.250 nan 0.000 0.440 49 S N 1.122 116.946 115.700 0.205 0.000 2.356 49 S HA -0.078 4.371 4.470 -0.035 0.000 0.223 49 S C 2.081 176.770 174.600 0.149 0.000 1.032 49 S CA 0.812 59.148 58.200 0.227 0.000 1.005 49 S CB -0.173 63.253 63.200 0.377 0.000 0.867 49 S HN 0.223 nan 8.310 nan 0.000 0.449 50 L N 0.966 122.267 121.223 0.129 0.000 2.046 50 L HA -0.082 4.237 4.340 -0.035 0.000 0.208 50 L C 2.927 179.870 176.870 0.122 0.000 1.077 50 L CA 1.668 56.581 54.840 0.122 0.000 0.747 50 L CB -0.415 41.703 42.059 0.098 0.000 0.896 50 L HN 0.360 nan 8.230 nan 0.000 0.432 51 R N 0.373 120.911 120.500 0.063 0.000 2.081 51 R HA -0.183 4.136 4.340 -0.035 0.000 0.235 51 R C 2.252 178.491 176.300 -0.103 0.000 1.131 51 R CA 1.578 57.661 56.100 -0.029 0.000 0.960 51 R CB -0.236 30.003 30.300 -0.102 0.000 0.856 51 R HN 0.329 nan 8.270 nan 0.000 0.436 52 I N 0.584 121.147 120.570 -0.012 0.000 2.315 52 I HA -0.210 3.939 4.170 -0.035 0.000 0.248 52 I C 2.498 178.679 176.117 0.107 0.000 1.117 52 I CA 1.046 62.365 61.300 0.032 0.000 1.404 52 I CB -0.333 37.700 38.000 0.055 0.000 1.071 52 I HN 0.299 nan 8.210 nan 0.000 0.419 53 A N 0.756 123.660 122.820 0.141 0.000 1.902 53 A HA -0.265 4.034 4.320 -0.035 0.000 0.217 53 A C 2.289 180.026 177.584 0.256 0.000 1.181 53 A CA 1.510 53.654 52.037 0.177 0.000 0.623 53 A CB -0.941 18.158 19.000 0.165 0.000 0.818 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 F N -0.185 119.831 119.950 0.110 0.000 2.060 54 F HA -0.186 4.320 4.527 -0.035 0.000 0.295 54 F C 2.405 178.365 175.800 0.266 0.000 1.120 54 F CA 1.892 59.993 58.000 0.169 0.000 1.205 54 F CB -0.314 38.794 39.000 0.180 0.000 0.986 54 F HN 0.377 nan 8.300 nan 0.000 0.470 55 H N -1.216 117.758 119.070 -0.159 0.000 2.489 55 H HA -0.181 4.353 4.556 -0.036 0.000 0.293 55 H C 1.325 176.606 175.328 -0.079 0.000 1.066 55 H CA 0.905 56.796 56.048 -0.262 0.000 1.305 55 H CB -0.080 29.627 29.762 -0.092 0.000 1.386 55 H HN 0.406 nan 8.280 nan 0.000 0.551 56 D N 0.435 120.919 120.400 0.141 0.000 2.149 56 D HA -0.026 4.593 4.640 -0.035 0.000 0.206 56 D C 2.347 178.737 176.300 0.150 0.000 0.967 56 D CA 1.038 55.125 54.000 0.146 0.000 0.848 56 D CB -0.101 40.792 40.800 0.155 0.000 0.998 56 D HN 0.235 nan 8.370 nan 0.000 0.474 57 A N 0.284 123.203 122.820 0.165 0.000 1.930 57 A HA -0.073 4.226 4.320 -0.035 0.000 0.217 57 A C 2.206 179.893 177.584 0.171 0.000 1.175 57 A CA 1.057 53.205 52.037 0.185 0.000 0.627 57 A CB -0.821 18.312 19.000 0.222 0.000 0.815 57 A HN 0.365 nan 8.150 nan 0.000 0.443 58 I N 0.576 121.203 120.570 0.095 0.000 2.700 58 I HA -0.070 4.079 4.170 -0.035 0.000 0.261 58 I C 1.633 177.769 176.117 0.031 0.000 1.219 58 I CA 0.564 61.884 61.300 0.033 0.000 1.463 58 I CB -0.543 37.278 38.000 -0.298 0.000 1.092 58 I HN 0.184 nan 8.210 nan 0.000 0.452 59 G N 0.680 109.510 108.800 0.051 0.000 3.102 59 G HA2 0.154 4.093 3.960 -0.035 0.000 0.264 59 G HA3 0.154 4.093 3.960 -0.035 0.000 0.264 59 G C -0.656 174.312 174.900 0.114 0.000 0.788 59 G CA -0.102 45.028 45.100 0.051 0.000 2.029 59 G HN 0.206 nan 8.290 nan 0.000 0.608 60 F N 1.299 121.199 119.950 -0.083 0.000 2.607 60 F HA 0.608 5.113 4.527 -0.036 0.000 0.322 60 F C -0.686 175.054 175.800 -0.101 0.000 1.176 60 F CA -1.291 56.646 58.000 -0.105 0.000 0.977 60 F CB 2.315 41.297 39.000 -0.031 0.000 1.242 60 F HN 0.048 nan 8.300 nan 0.000 0.465 61 S N 7.760 123.067 115.700 -0.654 0.000 2.721 61 S HA 0.439 4.887 4.470 -0.035 0.000 0.264 61 S C -2.413 171.848 174.600 -0.565 0.000 1.161 61 S CA -1.223 56.678 58.200 -0.499 0.000 1.113 61 S CB 1.437 64.463 63.200 -0.290 0.000 1.079 61 S HN 0.447 nan 8.310 nan 0.000 0.479 62 P HA -0.007 nan 4.420 nan 0.000 0.220 62 P C 1.423 178.590 177.300 -0.221 0.000 1.148 62 P CA 1.114 63.993 63.100 -0.369 0.000 0.803 62 P CB 0.175 31.733 31.700 -0.236 0.000 0.782 63 A N -0.488 122.223 122.820 -0.181 0.000 1.877 63 A HA -0.182 4.117 4.320 -0.035 0.000 0.216 63 A C 2.179 179.689 177.584 -0.122 0.000 1.186 63 A CA 1.441 53.406 52.037 -0.120 0.000 0.620 63 A CB -1.638 17.306 19.000 -0.093 0.000 0.822 63 A HN 0.111 nan 8.150 nan 0.000 0.443 64 L N -0.716 120.412 121.223 -0.158 0.000 2.042 64 L HA -0.182 4.137 4.340 -0.035 0.000 0.210 64 L C 2.804 179.601 176.870 -0.122 0.000 1.076 64 L CA 1.842 56.600 54.840 -0.136 0.000 0.749 64 L CB -0.880 41.077 42.059 -0.171 0.000 0.893 64 L HN 0.368 nan 8.230 nan 0.000 0.432 65 T N -0.199 114.255 114.554 -0.165 0.000 2.788 65 T HA -0.166 4.163 4.350 -0.035 0.000 0.268 65 T C 1.874 176.526 174.700 -0.080 0.000 1.044 65 T CA 1.283 63.308 62.100 -0.125 0.000 1.139 65 T CB -0.213 68.555 68.868 -0.167 0.000 0.867 65 T HN 0.456 nan 8.240 nan 0.000 0.454 66 A N 0.872 123.642 122.820 -0.084 0.000 2.119 66 A HA 0.393 4.692 4.320 -0.035 0.000 0.217 66 A C 2.171 179.730 177.584 -0.043 0.000 1.153 66 A CA 1.209 53.212 52.037 -0.056 0.000 0.692 66 A CB -0.450 18.517 19.000 -0.055 0.000 0.799 66 A HN 0.476 nan 8.150 nan 0.000 0.458 67 A N -1.567 121.225 122.820 -0.047 0.000 2.379 67 A HA 0.462 4.761 4.320 -0.035 0.000 0.236 67 A C 1.510 179.080 177.584 -0.024 0.000 1.272 67 A CA 0.831 52.847 52.037 -0.034 0.000 0.886 67 A CB -0.931 18.046 19.000 -0.039 0.000 0.962 67 A HN 1.742 nan 8.150 nan 0.000 0.504 68 G N -0.759 108.027 108.800 -0.022 0.000 2.160 68 G HA2 -0.205 3.734 3.960 -0.035 0.000 0.251 68 G HA3 -0.205 3.734 3.960 -0.035 0.000 0.251 68 G C -0.115 174.788 174.900 0.005 0.000 1.008 68 G CA 0.488 45.583 45.100 -0.007 0.000 0.724 68 G HN 0.527 nan 8.290 nan 0.000 0.514 69 Q N -1.305 118.495 119.800 -0.000 0.000 2.416 69 Q HA 0.640 4.959 4.340 -0.035 0.000 0.279 69 Q C -0.284 175.752 176.000 0.061 0.000 1.101 69 Q CA -1.399 54.423 55.803 0.031 0.000 0.830 69 Q CB 1.061 29.803 28.738 0.008 0.000 1.402 69 Q HN 0.326 nan 8.270 nan 0.000 0.445 70 F N 0.947 120.868 119.950 -0.048 0.000 2.506 70 F HA 0.350 4.856 4.527 -0.035 0.000 0.371 70 F C 1.112 176.871 175.800 -0.068 0.000 1.078 70 F CA 0.113 58.083 58.000 -0.050 0.000 1.195 70 F CB 0.620 39.599 39.000 -0.035 0.000 1.099 70 F HN 0.630 nan 8.300 nan 0.000 0.548 71 G N 3.365 111.778 108.800 -0.645 0.000 3.042 71 G HA2 0.423 4.362 3.960 -0.035 0.000 0.212 71 G HA3 0.423 4.362 3.960 -0.035 0.000 0.212 71 G C 0.488 174.921 174.900 -0.778 0.000 1.166 71 G CA 0.230 44.962 45.100 -0.613 0.000 0.767 71 G HN 1.395 nan 8.290 nan 0.000 0.546 72 G N -1.894 106.001 108.800 -1.508 0.000 2.650 72 G HA2 0.325 4.264 3.960 -0.035 0.000 0.686 72 G HA3 0.325 4.264 3.960 -0.035 0.000 0.686 72 G C 0.571 175.243 174.900 -0.379 0.000 1.205 72 G CA -0.245 44.329 45.100 -0.877 0.000 0.781 72 G HN 0.894 nan 8.290 nan 0.000 0.648 73 G N -0.017 108.807 108.800 0.040 0.000 3.141 73 G HA2 0.627 4.566 3.960 -0.035 0.000 0.218 73 G HA3 0.627 4.566 3.960 -0.035 0.000 0.218 73 G C 1.626 176.557 174.900 0.052 0.000 1.170 73 G CA 1.621 46.792 45.100 0.118 0.000 0.769 73 G HN 2.611 nan 8.290 nan 0.000 0.546 74 G N 0.274 109.170 108.800 0.160 0.000 2.550 74 G HA2 0.067 4.006 3.960 -0.035 0.000 0.277 74 G HA3 0.067 4.006 3.960 -0.035 0.000 0.277 74 G C 1.008 176.036 174.900 0.213 0.000 1.190 74 G CA 0.294 45.465 45.100 0.118 0.000 0.971 74 G HN 1.331 nan 8.290 nan 0.000 0.559 75 A N 1.006 124.005 122.820 0.298 0.000 2.626 75 A HA 0.428 4.727 4.320 -0.035 0.000 0.238 75 A C 1.348 179.238 177.584 0.510 0.000 1.641 75 A CA 1.531 53.781 52.037 0.355 0.000 1.449 75 A CB -0.851 18.308 19.000 0.265 0.000 0.888 75 A HN 1.081 nan 8.150 nan 0.000 0.628 76 D N -1.412 119.270 120.400 0.470 0.000 2.328 76 D HA 0.234 4.852 4.640 -0.035 0.000 0.221 76 D C 1.103 177.619 176.300 0.361 0.000 1.072 76 D CA 0.423 54.721 54.000 0.498 0.000 0.850 76 D CB -0.502 40.535 40.800 0.394 0.000 0.922 76 D HN 0.653 nan 8.370 nan 0.000 0.516 77 G N 0.737 109.719 108.800 0.302 0.000 2.168 77 G HA2 -0.387 3.552 3.960 -0.035 0.000 0.257 77 G HA3 -0.387 3.552 3.960 -0.035 0.000 0.257 77 G C 1.216 176.264 174.900 0.246 0.000 0.997 77 G CA 0.982 46.252 45.100 0.283 0.000 0.708 77 G HN 0.646 nan 8.290 nan 0.000 0.520 78 S N -0.558 115.302 115.700 0.268 0.000 2.419 78 S HA 0.018 4.467 4.470 -0.035 0.000 0.233 78 S C 2.184 176.898 174.600 0.189 0.000 1.016 78 S CA 1.222 59.610 58.200 0.314 0.000 0.974 78 S CB -0.136 63.282 63.200 0.364 0.000 0.786 78 S HN 0.800 nan 8.310 nan 0.000 0.492 79 I N 0.433 121.069 120.570 0.110 0.000 2.614 79 I HA -0.060 4.089 4.170 -0.035 0.000 0.258 79 I C 1.822 177.901 176.117 -0.064 0.000 1.189 79 I CA 1.145 62.461 61.300 0.027 0.000 1.462 79 I CB -0.019 38.008 38.000 0.045 0.000 1.092 79 I HN 0.356 nan 8.210 nan 0.000 0.442 80 I N -0.165 120.322 120.570 -0.139 0.000 2.685 80 I HA -0.028 4.120 4.170 -0.035 0.000 0.251 80 I C 2.566 178.476 176.117 -0.345 0.000 1.102 80 I CA 0.856 61.937 61.300 -0.366 0.000 1.442 80 I CB -0.468 37.045 38.000 -0.812 0.000 1.194 80 I HN 0.078 nan 8.210 nan 0.000 0.448 81 A N -0.112 122.570 122.820 -0.230 0.000 2.070 81 A HA -0.166 4.133 4.320 -0.035 0.000 0.220 81 A C 1.278 178.594 177.584 -0.447 0.000 1.159 81 A CA 1.461 53.396 52.037 -0.170 0.000 0.656 81 A CB -0.542 18.419 19.000 -0.065 0.000 0.800 81 A HN 0.508 nan 8.150 nan 0.000 0.453 82 H N -0.981 118.098 119.070 0.016 0.000 2.676 82 H HA 0.169 4.704 4.556 -0.035 0.000 0.238 82 H C 1.455 176.738 175.328 -0.075 0.000 1.276 82 H CA 0.492 56.535 56.048 -0.009 0.000 0.983 82 H CB -0.003 29.772 29.762 0.021 0.000 2.000 82 H HN 0.601 nan 8.280 nan 0.000 0.584 83 S N -0.361 115.316 115.700 -0.038 0.000 2.399 83 S HA -0.218 4.231 4.470 -0.035 0.000 0.231 83 S C 1.747 176.294 174.600 -0.089 0.000 1.022 83 S CA 1.413 59.562 58.200 -0.086 0.000 0.983 83 S CB -0.111 63.029 63.200 -0.101 0.000 0.803 83 S HN 0.559 nan 8.310 nan 0.000 0.480 84 N N 1.003 119.675 118.700 -0.048 0.000 2.104 84 N HA -0.085 4.634 4.740 -0.035 0.000 0.190 84 N C 1.752 177.220 175.510 -0.071 0.000 1.024 84 N CA 1.557 54.582 53.050 -0.041 0.000 0.853 84 N CB -0.199 38.284 38.487 -0.007 0.000 1.008 84 N HN 0.506 nan 8.380 nan 0.000 0.424 85 I N 0.641 121.164 120.570 -0.079 0.000 2.296 85 I HA -0.121 4.028 4.170 -0.035 0.000 0.242 85 I C 2.043 177.888 176.117 -0.454 0.000 1.087 85 I CA 0.864 62.083 61.300 -0.135 0.000 1.393 85 I CB -0.223 37.749 38.000 -0.046 0.000 1.093 85 I HN 0.169 nan 8.210 nan 0.000 0.421 86 E N 0.555 120.401 120.200 -0.589 0.000 2.150 86 E HA -0.177 4.152 4.350 -0.035 0.000 0.193 86 E C 1.792 177.867 176.600 -0.875 0.000 0.985 86 E CA 0.896 56.559 56.400 -1.228 0.000 0.814 86 E CB 0.037 29.394 29.700 -0.572 0.000 0.752 86 E HN 0.237 nan 8.360 nan 0.000 0.466 87 L N 0.119 121.111 121.223 -0.386 0.000 2.622 87 L HA -0.019 4.299 4.340 -0.035 0.000 0.233 87 L C 1.819 178.613 176.870 -0.126 0.000 1.156 87 L CA 0.711 55.441 54.840 -0.184 0.000 0.866 87 L CB -0.361 41.640 42.059 -0.097 0.000 0.980 87 L HN 0.033 nan 8.230 nan 0.000 0.448 88 A N -1.741 120.965 122.820 -0.190 0.000 2.132 88 A HA 0.098 4.397 4.320 -0.035 0.000 0.213 88 A C 0.711 178.380 177.584 0.142 0.000 1.154 88 A CA -0.149 51.875 52.037 -0.021 0.000 0.753 88 A CB -0.338 18.661 19.000 -0.002 0.000 0.826 88 A HN 0.118 nan 8.150 nan 0.000 0.469 89 F N 0.123 120.073 119.950 -0.000 0.000 2.553 89 F HA 0.240 4.746 4.527 -0.036 0.000 0.356 89 F C -1.143 174.648 175.800 -0.014 0.000 1.142 89 F CA -2.054 55.935 58.000 -0.018 0.000 1.322 89 F CB -0.332 38.644 39.000 -0.041 0.000 1.126 89 F HN -0.008 nan 8.300 nan 0.000 0.599 90 P HA -0.179 nan 4.420 nan 0.000 0.216 90 P C 1.071 178.432 177.300 0.101 0.000 1.153 90 P CA 2.434 65.582 63.100 0.081 0.000 0.858 90 P CB 0.142 31.857 31.700 0.025 0.000 0.789 91 A N -1.379 121.499 122.820 0.096 0.000 2.238 91 A HA -0.002 4.297 4.320 -0.035 0.000 0.208 91 A C 1.416 179.116 177.584 0.193 0.000 1.177 91 A CA 0.701 52.796 52.037 0.097 0.000 0.804 91 A CB -0.774 18.167 19.000 -0.099 0.000 0.823 91 A HN 0.104 nan 8.150 nan 0.000 0.482 92 N N 0.711 119.522 118.700 0.185 0.000 2.279 92 N HA 0.137 4.856 4.740 -0.035 0.000 0.226 92 N C 0.561 176.149 175.510 0.130 0.000 1.126 92 N CA 0.401 53.574 53.050 0.205 0.000 0.846 92 N CB 0.547 39.113 38.487 0.132 0.000 1.050 92 N HN 0.382 nan 8.380 nan 0.000 0.502 93 G N -1.215 107.658 108.800 0.122 0.000 2.503 93 G HA2 0.418 4.357 3.960 -0.035 0.000 0.257 93 G HA3 0.418 4.357 3.960 -0.035 0.000 0.257 93 G C 0.962 175.909 174.900 0.078 0.000 1.214 93 G CA 0.126 45.276 45.100 0.084 0.000 0.839 93 G HN 0.207 nan 8.290 nan 0.000 0.559 94 G N -0.242 108.595 108.800 0.063 0.000 2.160 94 G HA2 -0.250 3.689 3.960 -0.035 0.000 0.251 94 G HA3 -0.250 3.689 3.960 -0.035 0.000 0.251 94 G C 0.821 175.752 174.900 0.052 0.000 1.008 94 G CA 0.683 45.819 45.100 0.059 0.000 0.724 94 G HN 0.697 nan 8.290 nan 0.000 0.514 95 L N -0.754 120.499 121.223 0.050 0.000 2.642 95 L HA 0.110 4.429 4.340 -0.035 0.000 0.233 95 L C 2.753 179.643 176.870 0.034 0.000 1.077 95 L CA 0.868 55.736 54.840 0.045 0.000 0.879 95 L CB -0.409 41.680 42.059 0.050 0.000 1.151 95 L HN 0.212 nan 8.230 nan 0.000 0.495 96 T N 0.256 114.824 114.554 0.024 0.000 2.592 96 T HA -0.264 4.065 4.350 -0.035 0.000 0.267 96 T C 1.299 176.009 174.700 0.016 0.000 1.060 96 T CA 2.189 64.294 62.100 0.009 0.000 1.167 96 T CB -0.307 68.566 68.868 0.009 0.000 0.863 96 T HN 0.311 nan 8.240 nan 0.000 0.431 97 D N 0.689 121.109 120.400 0.033 0.000 2.149 97 D HA -0.068 4.551 4.640 -0.035 0.000 0.198 97 D C 2.324 178.667 176.300 0.072 0.000 0.990 97 D CA 1.336 55.363 54.000 0.044 0.000 0.839 97 D CB -0.704 40.125 40.800 0.048 0.000 0.948 97 D HN 0.393 nan 8.370 nan 0.000 0.460 98 T N 0.475 115.083 114.554 0.090 0.000 2.857 98 T HA -0.046 4.283 4.350 -0.035 0.000 0.266 98 T C 2.271 177.018 174.700 0.078 0.000 1.048 98 T CA 0.369 62.566 62.100 0.162 0.000 1.139 98 T CB -0.159 68.816 68.868 0.177 0.000 0.874 98 T HN -0.022 nan 8.240 nan 0.000 0.455 99 V N 1.661 121.584 119.914 0.015 0.000 2.343 99 V HA -0.115 3.984 4.120 -0.035 0.000 0.247 99 V C 2.676 178.718 176.094 -0.086 0.000 1.051 99 V CA 1.487 63.752 62.300 -0.059 0.000 1.036 99 V CB -0.432 31.349 31.823 -0.070 0.000 0.654 99 V HN 0.377 nan 8.190 nan 0.000 0.451 100 E N 0.247 120.423 120.200 -0.040 0.000 2.106 100 E HA -0.125 4.204 4.350 -0.035 0.000 0.192 100 E C 2.339 178.928 176.600 -0.018 0.000 0.984 100 E CA 1.412 57.791 56.400 -0.035 0.000 0.806 100 E CB -0.506 29.189 29.700 -0.009 0.000 0.750 100 E HN 0.569 nan 8.360 nan 0.000 0.458 101 A N 1.023 123.853 122.820 0.018 0.000 1.898 101 A HA -0.110 4.189 4.320 -0.035 0.000 0.216 101 A C 2.364 179.903 177.584 -0.074 0.000 1.181 101 A CA 0.982 53.041 52.037 0.037 0.000 0.620 101 A CB -0.626 18.493 19.000 0.198 0.000 0.819 101 A HN 0.185 nan 8.150 nan 0.000 0.442 102 L N -1.202 119.930 121.223 -0.152 0.000 2.093 102 L HA -0.119 4.200 4.340 -0.035 0.000 0.208 102 L C 2.767 179.588 176.870 -0.081 0.000 1.085 102 L CA 1.371 56.091 54.840 -0.200 0.000 0.755 102 L CB -0.471 41.458 42.059 -0.217 0.000 0.904 102 L HN 0.450 nan 8.230 nan 0.000 0.435 103 R N 0.545 120.975 120.500 -0.117 0.000 2.091 103 R HA -0.194 4.125 4.340 -0.035 0.000 0.238 103 R C 2.287 178.654 176.300 0.113 0.000 1.136 103 R CA 1.565 57.625 56.100 -0.067 0.000 0.959 103 R CB -0.181 30.033 30.300 -0.143 0.000 0.856 103 R HN 0.343 nan 8.270 nan 0.000 0.437 104 A N 0.140 122.986 122.820 0.043 0.000 1.898 104 A HA -0.073 4.226 4.320 -0.035 0.000 0.216 104 A C 2.251 179.866 177.584 0.052 0.000 1.181 104 A CA 1.356 53.420 52.037 0.045 0.000 0.620 104 A CB -0.421 18.592 19.000 0.022 0.000 0.819 104 A HN 0.221 nan 8.150 nan 0.000 0.442 105 V N -0.073 119.874 119.914 0.055 0.000 2.343 105 V HA -0.170 3.929 4.120 -0.035 0.000 0.247 105 V C 2.786 178.966 176.094 0.142 0.000 1.051 105 V CA 1.949 64.313 62.300 0.107 0.000 1.036 105 V CB -1.347 30.510 31.823 0.057 0.000 0.654 105 V HN 0.607 nan 8.190 nan 0.000 0.451 106 G N -0.210 108.684 108.800 0.156 0.000 2.404 106 G HA2 -0.189 3.749 3.960 -0.035 0.000 0.215 106 G HA3 -0.189 3.749 3.960 -0.035 0.000 0.215 106 G C 1.581 176.517 174.900 0.061 0.000 1.174 106 G CA 0.928 46.126 45.100 0.163 0.000 0.780 106 G HN 0.470 nan 8.290 nan 0.000 0.537 107 I N 1.076 121.703 120.570 0.096 0.000 2.179 107 I HA -0.193 3.956 4.170 -0.035 0.000 0.242 107 I C 2.590 178.680 176.117 -0.045 0.000 1.088 107 I CA 0.959 62.265 61.300 0.010 0.000 1.357 107 I CB -0.255 37.775 38.000 0.050 0.000 1.051 107 I HN 0.102 nan 8.210 nan 0.000 0.409 108 N N 0.143 118.807 118.700 -0.060 0.000 2.058 108 N HA -0.177 4.542 4.740 -0.035 0.000 0.191 108 N C 1.800 177.171 175.510 -0.232 0.000 1.037 108 N CA 1.406 54.360 53.050 -0.161 0.000 0.848 108 N CB -0.635 37.717 38.487 -0.225 0.000 1.021 108 N HN 0.437 nan 8.380 nan 0.000 0.422 109 H N 0.052 119.062 119.070 -0.101 0.000 2.546 109 H HA 0.074 4.609 4.556 -0.035 0.000 0.277 109 H C 0.880 176.085 175.328 -0.205 0.000 1.004 109 H CA 0.894 56.845 56.048 -0.162 0.000 1.231 109 H CB -0.043 29.592 29.762 -0.212 0.000 1.382 109 H HN 0.376 nan 8.280 nan 0.000 0.580 110 G N 1.198 109.947 108.800 -0.085 0.000 2.176 110 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.252 110 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.252 110 G C 0.478 175.274 174.900 -0.174 0.000 1.024 110 G CA 0.540 45.563 45.100 -0.128 0.000 0.755 110 G HN 0.444 nan 8.290 nan 0.000 0.507 111 V N -1.716 118.083 119.914 -0.192 0.000 2.732 111 V HA 0.919 5.018 4.120 -0.035 0.000 0.310 111 V C 0.834 176.876 176.094 -0.086 0.000 1.053 111 V CA -0.282 61.895 62.300 -0.205 0.000 0.957 111 V CB 1.602 33.147 31.823 -0.463 0.000 1.018 111 V HN 1.426 nan 8.190 nan 0.000 0.452 112 S N 2.349 118.043 115.700 -0.009 0.000 2.572 112 S HA 0.270 4.719 4.470 -0.035 0.000 0.279 112 S C 0.612 175.282 174.600 0.116 0.000 1.341 112 S CA -0.173 58.002 58.200 -0.041 0.000 1.043 112 S CB 0.202 63.410 63.200 0.014 0.000 0.887 112 S HN 0.598 nan 8.310 nan 0.000 0.516 113 F N 2.256 122.255 119.950 0.081 0.000 2.126 113 F HA 0.087 4.593 4.527 -0.035 0.000 0.299 113 F C 2.675 178.540 175.800 0.109 0.000 1.096 113 F CA 1.034 59.084 58.000 0.083 0.000 1.255 113 F CB -1.591 37.444 39.000 0.057 0.000 0.997 113 F HN 0.809 nan 8.300 nan 0.000 0.479 114 G N -0.179 108.798 108.800 0.295 0.000 2.459 114 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.217 114 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.217 114 G C 1.437 176.422 174.900 0.141 0.000 1.183 114 G CA 1.225 46.440 45.100 0.191 0.000 0.776 114 G HN 0.240 nan 8.290 nan 0.000 0.552 115 D N 0.020 120.508 120.400 0.145 0.000 2.117 115 D HA -0.086 4.533 4.640 -0.035 0.000 0.197 115 D C 2.397 178.888 176.300 0.319 0.000 0.987 115 D CA 0.578 54.685 54.000 0.178 0.000 0.829 115 D CB -0.432 40.542 40.800 0.291 0.000 0.961 115 D HN 0.220 nan 8.370 nan 0.000 0.460 116 L N 0.920 122.401 121.223 0.431 0.000 2.012 116 L HA -0.118 4.201 4.340 -0.035 0.000 0.210 116 L C 2.125 179.163 176.870 0.280 0.000 1.073 116 L CA 1.374 56.473 54.840 0.432 0.000 0.748 116 L CB -0.592 41.684 42.059 0.362 0.000 0.891 116 L HN 0.013 nan 8.230 nan 0.000 0.431 117 I N -0.730 119.968 120.570 0.214 0.000 2.163 117 I HA -0.319 3.830 4.170 -0.035 0.000 0.243 117 I C 2.442 178.646 176.117 0.146 0.000 1.085 117 I CA 1.157 62.545 61.300 0.145 0.000 1.347 117 I CB -0.393 37.689 38.000 0.137 0.000 1.044 117 I HN 0.394 nan 8.210 nan 0.000 0.408 118 Q N -0.240 119.663 119.800 0.171 0.000 2.172 118 Q HA -0.161 4.158 4.340 -0.035 0.000 0.200 118 Q C 2.074 178.153 176.000 0.133 0.000 0.964 118 Q CA 1.498 57.397 55.803 0.160 0.000 0.855 118 Q CB -0.509 28.331 28.738 0.171 0.000 0.918 118 Q HN 0.509 nan 8.270 nan 0.000 0.444 119 F N 1.254 121.154 119.950 -0.083 0.000 2.113 119 F HA -0.184 4.322 4.527 -0.035 0.000 0.297 119 F C 2.192 177.857 175.800 -0.224 0.000 1.103 119 F CA 1.380 59.081 58.000 -0.498 0.000 1.248 119 F CB -0.101 38.446 39.000 -0.756 0.000 0.999 119 F HN 0.074 nan 8.300 nan 0.000 0.475 120 A N 0.468 123.291 122.820 0.005 0.000 1.908 120 A HA -0.174 4.125 4.320 -0.035 0.000 0.218 120 A C 2.348 179.974 177.584 0.070 0.000 1.181 120 A CA 1.916 53.969 52.037 0.027 0.000 0.627 120 A CB -1.575 17.437 19.000 0.019 0.000 0.818 120 A HN 0.534 nan 8.150 nan 0.000 0.445 121 A N -0.151 122.696 122.820 0.045 0.000 1.858 121 A HA 0.131 4.430 4.320 -0.035 0.000 0.216 121 A C 2.555 180.105 177.584 -0.056 0.000 1.190 121 A CA 2.324 54.390 52.037 0.049 0.000 0.617 121 A CB -1.162 17.883 19.000 0.075 0.000 0.827 121 A HN 1.125 nan 8.150 nan 0.000 0.443 122 A N -0.638 122.098 122.820 -0.140 0.000 1.883 122 A HA -0.032 4.267 4.320 -0.035 0.000 0.217 122 A C 2.257 179.665 177.584 -0.294 0.000 1.186 122 A CA 1.935 53.847 52.037 -0.208 0.000 0.624 122 A CB -1.034 17.817 19.000 -0.248 0.000 0.822 122 A HN 0.422 nan 8.150 nan 0.000 0.444 123 V N -0.065 119.595 119.914 -0.422 0.000 2.295 123 V HA -0.183 3.916 4.120 -0.035 0.000 0.246 123 V C 2.840 178.736 176.094 -0.330 0.000 1.049 123 V CA 1.982 64.051 62.300 -0.386 0.000 1.024 123 V CB -1.519 30.058 31.823 -0.410 0.000 0.648 123 V HN 0.623 nan 8.190 nan 0.000 0.447 124 G N -0.691 107.916 108.800 -0.323 0.000 2.440 124 G HA2 -0.292 3.647 3.960 -0.035 0.000 0.218 124 G HA3 -0.292 3.647 3.960 -0.035 0.000 0.218 124 G C 1.616 176.263 174.900 -0.422 0.000 1.154 124 G CA 1.150 45.850 45.100 -0.667 0.000 0.767 124 G HN 0.431 nan 8.290 nan 0.000 0.552 125 M N 1.639 121.081 119.600 -0.263 0.000 2.279 125 M HA -0.078 4.381 4.480 -0.035 0.000 0.264 125 M C 2.857 179.018 176.300 -0.231 0.000 1.062 125 M CA 1.472 56.630 55.300 -0.238 0.000 1.099 125 M CB -0.185 32.273 32.600 -0.237 0.000 1.394 125 M HN 0.431 nan 8.290 nan 0.000 0.426 126 S N -0.080 115.483 115.700 -0.229 0.000 2.507 126 S HA -0.094 4.355 4.470 -0.035 0.000 0.235 126 S C 1.137 175.639 174.600 -0.164 0.000 0.988 126 S CA 1.158 59.251 58.200 -0.179 0.000 0.944 126 S CB -0.809 62.292 63.200 -0.165 0.000 0.762 126 S HN 0.588 nan 8.310 nan 0.000 0.526 127 N N -0.162 118.408 118.700 -0.216 0.000 2.422 127 N HA 0.154 4.873 4.740 -0.035 0.000 0.181 127 N C -0.615 174.811 175.510 -0.140 0.000 1.080 127 N CA 0.155 53.092 53.050 -0.188 0.000 0.893 127 N CB 0.163 38.481 38.487 -0.281 0.000 0.973 127 N HN 0.361 nan 8.380 nan 0.000 0.456 128 c N 2.325 120.843 118.600 -0.137 0.000 2.264 128 c HA 0.381 4.930 4.570 -0.035 0.000 0.324 128 c C -2.244 171.816 174.090 -0.050 0.000 1.267 128 c CA -1.984 54.294 56.329 -0.085 0.000 1.618 128 c CB 0.813 43.276 42.510 -0.078 0.000 2.278 128 c HN 0.149 nan 8.230 nan 0.000 0.499 129 P HA 0.183 nan 4.420 nan 0.000 0.263 129 P C 1.031 178.351 177.300 0.034 0.000 1.175 129 P CA 2.003 65.099 63.100 -0.007 0.000 0.761 129 P CB 0.287 31.983 31.700 -0.007 0.000 0.794 130 G N 1.652 110.475 108.800 0.040 0.000 2.241 130 G HA2 -0.243 3.696 3.960 -0.035 0.000 0.244 130 G HA3 -0.243 3.696 3.960 -0.035 0.000 0.244 130 G C 0.441 175.431 174.900 0.151 0.000 0.998 130 G CA -0.019 45.141 45.100 0.100 0.000 0.621 130 G HN 0.584 nan 8.290 nan 0.000 0.519 131 S N 3.275 118.986 115.700 0.017 0.000 2.562 131 S HA 0.497 4.946 4.470 -0.035 0.000 0.281 131 S C -1.309 173.177 174.600 -0.189 0.000 1.333 131 S CA -0.098 57.947 58.200 -0.259 0.000 1.052 131 S CB 1.507 64.499 63.200 -0.346 0.000 0.884 131 S HN 0.542 nan 8.310 nan 0.000 0.506 132 P HA 0.292 nan 4.420 nan 0.000 0.278 132 P C -0.948 176.290 177.300 -0.104 0.000 1.258 132 P CA -0.755 62.287 63.100 -0.096 0.000 0.811 132 P CB 0.719 32.402 31.700 -0.028 0.000 1.063 133 R N 1.358 121.824 120.500 -0.057 0.000 2.248 133 R HA 0.310 4.628 4.340 -0.035 0.000 0.337 133 R C 0.132 176.407 176.300 -0.040 0.000 1.106 133 R CA -0.408 55.659 56.100 -0.056 0.000 0.959 133 R CB -0.661 29.619 30.300 -0.033 0.000 1.075 133 R HN 0.461 nan 8.270 nan 0.000 0.480 134 L N 2.543 123.735 121.223 -0.052 0.000 2.461 134 L HA 0.067 4.386 4.340 -0.035 0.000 0.272 134 L C 0.994 177.859 176.870 -0.008 0.000 1.197 134 L CA 0.254 55.074 54.840 -0.033 0.000 0.836 134 L CB 0.421 42.458 42.059 -0.037 0.000 1.105 134 L HN 0.585 nan 8.230 nan 0.000 0.477 135 E N 2.069 122.266 120.200 -0.005 0.000 2.398 135 E HA 0.081 4.410 4.350 -0.035 0.000 0.263 135 E C -1.485 175.158 176.600 0.071 0.000 1.046 135 E CA -0.334 56.072 56.400 0.011 0.000 0.908 135 E CB 0.779 30.465 29.700 -0.023 0.000 0.963 135 E HN 0.363 nan 8.360 nan 0.000 0.431 136 F N 5.485 125.370 119.950 -0.108 0.000 2.579 136 F HA 0.371 4.877 4.527 -0.035 0.000 0.325 136 F C -1.809 173.883 175.800 -0.180 0.000 1.162 136 F CA -0.761 57.151 58.000 -0.146 0.000 0.946 136 F CB 0.727 39.642 39.000 -0.142 0.000 1.211 136 F HN 0.334 nan 8.300 nan 0.000 0.447 137 L N 4.590 125.270 121.223 -0.905 0.000 2.330 137 L HA 0.727 5.046 4.340 -0.035 0.000 0.271 137 L C -0.028 176.126 176.870 -1.194 0.000 1.013 137 L CA -0.901 53.448 54.840 -0.820 0.000 0.816 137 L CB 2.105 43.906 42.059 -0.430 0.000 1.287 137 L HN 0.637 nan 8.230 nan 0.000 0.435 138 T N -0.498 113.576 114.554 -0.801 0.000 2.906 138 T HA 0.685 5.013 4.350 -0.035 0.000 0.295 138 T C 0.267 174.815 174.700 -0.254 0.000 1.075 138 T CA 0.367 62.136 62.100 -0.553 0.000 1.005 138 T CB 1.776 70.444 68.868 -0.334 0.000 1.136 138 T HN 0.922 nan 8.240 nan 0.000 0.498 139 G N 2.211 110.930 108.800 -0.135 0.000 2.198 139 G HA2 -0.109 3.830 3.960 -0.035 0.000 0.156 139 G HA3 -0.109 3.830 3.960 -0.035 0.000 0.156 139 G C -0.010 174.813 174.900 -0.129 0.000 1.012 139 G CA -0.515 44.529 45.100 -0.093 0.000 0.692 139 G HN 0.824 nan 8.290 nan 0.000 0.492 140 R N 1.203 121.560 120.500 -0.239 0.000 2.491 140 R HA 0.475 4.794 4.340 -0.035 0.000 0.283 140 R C 0.979 177.247 176.300 -0.053 0.000 1.072 140 R CA 0.534 56.421 56.100 -0.355 0.000 1.048 140 R CB 0.978 30.873 30.300 -0.675 0.000 0.983 140 R HN 0.253 nan 8.270 nan 0.000 0.450 141 S N 1.055 116.823 115.700 0.114 0.000 2.563 141 S HA -0.082 4.367 4.470 -0.035 0.000 0.284 141 S C 1.055 175.719 174.600 0.107 0.000 1.331 141 S CA -0.309 57.964 58.200 0.122 0.000 1.047 141 S CB 0.559 63.866 63.200 0.178 0.000 0.859 141 S HN 0.680 nan 8.310 nan 0.000 0.514 142 N N 2.100 120.818 118.700 0.030 0.000 2.463 142 N HA 0.083 4.802 4.740 -0.035 0.000 0.181 142 N C -0.188 175.333 175.510 0.018 0.000 1.078 142 N CA 0.180 53.206 53.050 -0.039 0.000 0.902 142 N CB 0.124 38.502 38.487 -0.183 0.000 0.970 142 N HN 0.403 nan 8.380 nan 0.000 0.451 143 S N -0.573 115.171 115.700 0.073 0.000 2.586 143 S HA 0.566 5.015 4.470 -0.035 0.000 0.274 143 S C -0.363 174.346 174.600 0.183 0.000 1.281 143 S CA -0.638 57.624 58.200 0.103 0.000 1.035 143 S CB 1.362 64.609 63.200 0.079 0.000 0.962 143 S HN 0.435 nan 8.310 nan 0.000 0.512 144 S N 1.892 117.729 115.700 0.229 0.000 2.611 144 S HA 0.506 4.955 4.470 -0.035 0.000 0.268 144 S C -1.871 172.952 174.600 0.372 0.000 1.156 144 S CA -1.132 57.249 58.200 0.303 0.000 0.817 144 S CB 1.036 64.454 63.200 0.365 0.000 1.122 144 S HN 0.622 nan 8.310 nan 0.000 0.466 145 Q N 0.933 120.846 119.800 0.189 0.000 2.301 145 Q HA 0.576 4.895 4.340 -0.035 0.000 0.267 145 Q C -2.658 173.229 176.000 -0.188 0.000 1.035 145 Q CA -2.583 53.133 55.803 -0.145 0.000 0.856 145 Q CB 1.818 30.272 28.738 -0.473 0.000 1.337 145 Q HN 0.508 nan 8.270 nan 0.000 0.450 146 P HA -0.093 nan 4.420 nan 0.000 0.267 146 P C -0.421 176.975 177.300 0.159 0.000 1.200 146 P CA 0.154 63.094 63.100 -0.267 0.000 0.772 146 P CB 0.826 32.353 31.700 -0.288 0.000 0.855 147 S N 3.332 119.175 115.700 0.239 0.000 2.562 147 S HA 0.265 4.714 4.470 -0.035 0.000 0.281 147 S C -2.143 172.622 174.600 0.274 0.000 1.333 147 S CA -1.035 57.330 58.200 0.276 0.000 1.052 147 S CB -0.699 62.676 63.200 0.291 0.000 0.884 147 S HN 0.235 nan 8.310 nan 0.000 0.506 148 P HA 0.275 nan 4.420 nan 0.000 0.272 148 P C -2.270 174.968 177.300 -0.104 0.000 1.223 148 P CA -1.160 61.968 63.100 0.046 0.000 0.784 148 P CB 0.069 31.743 31.700 -0.043 0.000 0.923 149 P HA 0.002 nan 4.420 nan 0.000 0.279 149 P C -0.383 176.636 177.300 -0.468 0.000 1.282 149 P CA -0.062 62.658 63.100 -0.633 0.000 0.788 149 P CB 0.234 31.699 31.700 -0.392 0.000 1.139 150 S N -1.703 113.683 115.700 -0.522 0.000 3.473 150 S HA -0.148 4.301 4.470 -0.035 0.000 0.339 150 S C 0.837 175.285 174.600 -0.253 0.000 1.148 150 S CA 0.741 58.754 58.200 -0.313 0.000 0.969 150 S CB -2.139 60.940 63.200 -0.201 0.000 0.936 150 S HN 0.475 nan 8.310 nan 0.000 0.530 151 L N -0.568 120.479 121.223 -0.293 0.000 2.693 151 L HA 0.385 4.704 4.340 -0.035 0.000 0.235 151 L C 0.495 177.221 176.870 -0.241 0.000 1.127 151 L CA 0.288 54.995 54.840 -0.221 0.000 0.914 151 L CB 0.174 42.122 42.059 -0.185 0.000 1.193 151 L HN 0.353 nan 8.230 nan 0.000 0.502 152 I N 1.147 121.552 120.570 -0.275 0.000 2.315 152 I HA 0.265 4.414 4.170 -0.035 0.000 0.291 152 I C -2.035 173.974 176.117 -0.180 0.000 1.006 152 I CA -1.903 59.204 61.300 -0.321 0.000 1.265 152 I CB 1.142 38.874 38.000 -0.447 0.000 1.387 152 I HN -0.214 nan 8.210 nan 0.000 0.475 153 P HA 0.109 nan 4.420 nan 0.000 0.265 153 P C -0.002 177.370 177.300 0.120 0.000 1.193 153 P CA -0.105 63.022 63.100 0.045 0.000 0.765 153 P CB 0.623 32.413 31.700 0.149 0.000 0.823 154 G N 3.311 112.187 108.800 0.127 0.000 2.410 154 G HA2 0.376 4.315 3.960 -0.035 0.000 0.330 154 G HA3 0.376 4.315 3.960 -0.035 0.000 0.330 154 G C -1.698 173.320 174.900 0.196 0.000 1.142 154 G CA -1.387 43.818 45.100 0.175 0.000 0.902 154 G HN 0.275 nan 8.290 nan 0.000 0.491 155 P HA -0.056 nan 4.420 nan 0.000 0.222 155 P C 1.399 178.709 177.300 0.016 0.000 1.147 155 P CA 1.295 64.472 63.100 0.128 0.000 0.790 155 P CB 0.309 32.072 31.700 0.105 0.000 0.780 156 G N -1.034 107.788 108.800 0.036 0.000 3.042 156 G HA2 0.002 3.941 3.960 -0.035 0.000 0.212 156 G HA3 0.002 3.941 3.960 -0.035 0.000 0.212 156 G C 0.529 175.471 174.900 0.070 0.000 1.166 156 G CA -0.319 44.781 45.100 -0.000 0.000 0.767 156 G HN 0.320 nan 8.290 nan 0.000 0.546 157 N N 1.084 119.842 118.700 0.097 0.000 2.482 157 N HA 0.290 5.008 4.740 -0.035 0.000 0.260 157 N C 0.629 176.183 175.510 0.073 0.000 1.236 157 N CA 0.095 53.199 53.050 0.090 0.000 0.938 157 N CB 0.715 39.266 38.487 0.106 0.000 1.128 157 N HN 0.186 nan 8.380 nan 0.000 0.448 158 T N -1.946 112.646 114.554 0.063 0.000 2.828 158 T HA 0.092 4.421 4.350 -0.035 0.000 0.290 158 T C 1.519 176.260 174.700 0.068 0.000 1.019 158 T CA -0.910 61.221 62.100 0.051 0.000 1.031 158 T CB 0.829 69.721 68.868 0.040 0.000 1.001 158 T HN 0.123 nan 8.240 nan 0.000 0.531 159 V N 1.627 121.575 119.914 0.056 0.000 2.343 159 V HA -0.182 3.917 4.120 -0.035 0.000 0.247 159 V C 3.023 179.169 176.094 0.086 0.000 1.051 159 V CA 2.449 64.792 62.300 0.072 0.000 1.036 159 V CB -1.477 30.373 31.823 0.045 0.000 0.654 159 V HN 1.105 nan 8.190 nan 0.000 0.451 160 T N 0.445 115.038 114.554 0.065 0.000 2.720 160 T HA -0.221 4.108 4.350 -0.035 0.000 0.268 160 T C 2.048 176.795 174.700 0.079 0.000 1.037 160 T CA 1.802 63.941 62.100 0.065 0.000 1.144 160 T CB -0.431 68.465 68.868 0.046 0.000 0.864 160 T HN 0.598 nan 8.240 nan 0.000 0.444 161 A N 0.897 123.763 122.820 0.077 0.000 1.898 161 A HA 0.015 4.314 4.320 -0.035 0.000 0.216 161 A C 2.294 179.946 177.584 0.113 0.000 1.181 161 A CA 1.132 53.215 52.037 0.077 0.000 0.620 161 A CB -0.711 18.327 19.000 0.064 0.000 0.819 161 A HN 0.523 nan 8.150 nan 0.000 0.442 162 I N -0.214 120.449 120.570 0.156 0.000 2.179 162 I HA -0.260 3.889 4.170 -0.035 0.000 0.242 162 I C 2.354 178.681 176.117 0.349 0.000 1.088 162 I CA 1.127 62.583 61.300 0.260 0.000 1.357 162 I CB -0.346 37.825 38.000 0.286 0.000 1.051 162 I HN 0.290 nan 8.210 nan 0.000 0.409 163 L N 0.230 121.602 121.223 0.248 0.000 2.083 163 L HA -0.251 4.068 4.340 -0.035 0.000 0.209 163 L C 2.215 179.221 176.870 0.227 0.000 1.083 163 L CA 1.657 56.641 54.840 0.239 0.000 0.752 163 L CB -0.696 41.453 42.059 0.150 0.000 0.899 163 L HN 0.309 nan 8.230 nan 0.000 0.433 164 D N -0.018 120.477 120.400 0.159 0.000 2.097 164 D HA -0.234 4.385 4.640 -0.035 0.000 0.195 164 D C 2.255 178.622 176.300 0.113 0.000 0.989 164 D CA 1.058 55.127 54.000 0.114 0.000 0.827 164 D CB 0.145 40.988 40.800 0.071 0.000 0.966 164 D HN -0.062 nan 8.370 nan 0.000 0.456 165 R N -0.599 119.957 120.500 0.094 0.000 2.080 165 R HA -0.103 4.216 4.340 -0.035 0.000 0.236 165 R C 2.123 178.450 176.300 0.045 0.000 1.137 165 R CA 1.535 57.640 56.100 0.009 0.000 0.943 165 R CB -1.115 29.136 30.300 -0.082 0.000 0.846 165 R HN 0.235 nan 8.270 nan 0.000 0.431 166 F N -0.200 119.854 119.950 0.173 0.000 2.134 166 F HA 0.040 4.546 4.527 -0.035 0.000 0.299 166 F C 2.386 178.355 175.800 0.281 0.000 1.097 166 F CA 1.764 59.920 58.000 0.260 0.000 1.264 166 F CB -0.968 38.159 39.000 0.212 0.000 1.001 166 F HN 0.279 nan 8.300 nan 0.000 0.479 167 G N -0.569 108.448 108.800 0.362 0.000 2.446 167 G HA2 -0.358 3.581 3.960 -0.035 0.000 0.217 167 G HA3 -0.358 3.581 3.960 -0.035 0.000 0.217 167 G C 1.393 176.395 174.900 0.170 0.000 1.168 167 G CA 1.307 46.548 45.100 0.236 0.000 0.771 167 G HN 0.346 nan 8.290 nan 0.000 0.551 168 D N 1.120 121.597 120.400 0.128 0.000 2.123 168 D HA -0.034 4.585 4.640 -0.035 0.000 0.196 168 D C 2.662 179.016 176.300 0.089 0.000 0.992 168 D CA 1.533 55.569 54.000 0.061 0.000 0.833 168 D CB -0.530 40.275 40.800 0.008 0.000 0.954 168 D HN 0.248 nan 8.370 nan 0.000 0.455 169 A N -0.947 121.988 122.820 0.190 0.000 2.015 169 A HA 0.281 4.580 4.320 -0.035 0.000 0.219 169 A C 1.940 179.682 177.584 0.263 0.000 1.163 169 A CA 1.807 54.039 52.037 0.326 0.000 0.646 169 A CB -0.425 18.858 19.000 0.471 0.000 0.806 169 A HN 0.655 nan 8.150 nan 0.000 0.448 170 G N -3.286 105.606 108.800 0.153 0.000 2.173 170 G HA2 -0.072 3.867 3.960 -0.035 0.000 0.142 170 G HA3 -0.072 3.867 3.960 -0.035 0.000 0.142 170 G C -0.174 174.563 174.900 -0.271 0.000 1.019 170 G CA -0.253 44.794 45.100 -0.088 0.000 0.699 170 G HN 0.278 nan 8.290 nan 0.000 0.495 171 F N 2.330 122.395 119.950 0.191 0.000 2.443 171 F HA 0.686 5.192 4.527 -0.034 0.000 0.335 171 F C 1.030 176.902 175.800 0.120 0.000 1.104 171 F CA -0.304 57.791 58.000 0.158 0.000 1.013 171 F CB 1.948 41.081 39.000 0.222 0.000 1.136 171 F HN 0.200 nan 8.300 nan 0.000 0.470 172 S N 2.096 117.935 115.700 0.231 0.000 2.652 172 S HA 0.383 4.832 4.470 -0.035 0.000 0.270 172 S C -2.147 172.526 174.600 0.122 0.000 1.243 172 S CA -1.184 57.103 58.200 0.144 0.000 0.999 172 S CB 1.561 64.815 63.200 0.090 0.000 0.973 172 S HN 0.357 nan 8.310 nan 0.000 0.544 173 P HA -0.091 nan 4.420 nan 0.000 0.216 173 P C 0.567 177.892 177.300 0.042 0.000 1.150 173 P CA 1.314 64.452 63.100 0.064 0.000 0.843 173 P CB -0.077 31.664 31.700 0.069 0.000 0.787 174 D N -0.656 119.773 120.400 0.048 0.000 2.123 174 D HA -0.158 4.461 4.640 -0.035 0.000 0.196 174 D C 1.848 178.160 176.300 0.020 0.000 0.992 174 D CA 1.116 55.137 54.000 0.034 0.000 0.833 174 D CB -0.526 40.293 40.800 0.031 0.000 0.954 174 D HN 0.332 nan 8.370 nan 0.000 0.455 175 E N -0.129 120.097 120.200 0.044 0.000 2.150 175 E HA -0.084 4.245 4.350 -0.035 0.000 0.193 175 E C 2.162 178.697 176.600 -0.108 0.000 0.985 175 E CA 0.362 56.793 56.400 0.053 0.000 0.814 175 E CB 0.227 30.075 29.700 0.246 0.000 0.752 175 E HN 0.118 nan 8.360 nan 0.000 0.466 176 V N 0.813 120.603 119.914 -0.208 0.000 2.358 176 V HA -0.219 3.880 4.120 -0.035 0.000 0.246 176 V C 2.318 178.251 176.094 -0.269 0.000 1.047 176 V CA 1.217 63.202 62.300 -0.526 0.000 1.035 176 V CB -0.348 31.145 31.823 -0.551 0.000 0.658 176 V HN 0.130 nan 8.190 nan 0.000 0.452 177 V N 0.470 120.345 119.914 -0.065 0.000 2.295 177 V HA -0.266 3.833 4.120 -0.035 0.000 0.246 177 V C 2.316 178.422 176.094 0.020 0.000 1.049 177 V CA 2.250 64.583 62.300 0.055 0.000 1.024 177 V CB -0.752 31.137 31.823 0.110 0.000 0.648 177 V HN 0.566 nan 8.190 nan 0.000 0.447 178 D N -0.092 120.305 120.400 -0.005 0.000 2.117 178 D HA -0.141 4.477 4.640 -0.035 0.000 0.197 178 D C 2.005 178.401 176.300 0.159 0.000 0.987 178 D CA 0.965 55.004 54.000 0.065 0.000 0.829 178 D CB -0.281 40.545 40.800 0.045 0.000 0.961 178 D HN 0.231 nan 8.370 nan 0.000 0.460 179 L N 0.612 121.826 121.223 -0.016 0.000 2.083 179 L HA -0.063 4.256 4.340 -0.035 0.000 0.209 179 L C 2.225 179.091 176.870 -0.006 0.000 1.083 179 L CA 1.016 55.823 54.840 -0.055 0.000 0.752 179 L CB -0.786 41.039 42.059 -0.389 0.000 0.899 179 L HN 0.076 nan 8.230 nan 0.000 0.433 180 L N -0.998 120.146 121.223 -0.132 0.000 2.633 180 L HA -0.101 4.218 4.340 -0.035 0.000 0.235 180 L C 2.340 179.003 176.870 -0.347 0.000 1.163 180 L CA 0.488 55.151 54.840 -0.294 0.000 0.859 180 L CB -0.587 41.368 42.059 -0.173 0.000 0.973 180 L HN 0.245 nan 8.230 nan 0.000 0.451 181 A N 0.197 122.957 122.820 -0.099 0.000 2.125 181 A HA -0.152 4.146 4.320 -0.035 0.000 0.219 181 A C 2.496 179.818 177.584 -0.436 0.000 1.156 181 A CA 1.414 53.301 52.037 -0.250 0.000 0.671 181 A CB -0.376 18.622 19.000 -0.003 0.000 0.794 181 A HN 0.416 nan 8.150 nan 0.000 0.459 182 A N -1.144 121.483 122.820 -0.323 0.000 2.070 182 A HA -0.170 4.129 4.320 -0.035 0.000 0.220 182 A C 1.693 179.155 177.584 -0.203 0.000 1.159 182 A CA 1.269 53.172 52.037 -0.224 0.000 0.656 182 A CB -0.978 18.019 19.000 -0.005 0.000 0.800 182 A HN 0.775 nan 8.150 nan 0.000 0.453 183 H N -1.266 117.413 119.070 -0.652 0.000 2.563 183 H HA 0.043 4.577 4.556 -0.036 0.000 0.272 183 H C 1.872 176.699 175.328 -0.836 0.000 1.005 183 H CA 0.432 55.950 56.048 -0.883 0.000 1.171 183 H CB 0.282 29.135 29.762 -1.515 0.000 1.351 183 H HN 0.549 nan 8.280 nan 0.000 0.602 184 S N 0.510 115.904 115.700 -0.509 0.000 2.562 184 S HA 0.063 4.512 4.470 -0.035 0.000 0.221 184 S C 0.784 175.276 174.600 -0.179 0.000 0.975 184 S CA 0.141 58.151 58.200 -0.317 0.000 0.918 184 S CB 0.159 63.090 63.200 -0.448 0.000 0.772 184 S HN 0.323 nan 8.310 nan 0.000 0.531 185 L N 1.567 122.697 121.223 -0.155 0.000 2.783 185 L HA 0.609 4.928 4.340 -0.035 0.000 0.265 185 L C -0.324 176.473 176.870 -0.123 0.000 1.398 185 L CA -0.474 54.311 54.840 -0.091 0.000 0.802 185 L CB 0.762 42.801 42.059 -0.033 0.000 1.126 185 L HN 0.181 nan 8.230 nan 0.000 0.529 186 A N 0.231 122.949 122.820 -0.171 0.000 2.527 186 A HA 0.965 5.264 4.320 -0.035 0.000 0.293 186 A C -0.389 177.071 177.584 -0.206 0.000 1.117 186 A CA -0.219 51.687 52.037 -0.219 0.000 0.723 186 A CB 2.164 20.940 19.000 -0.374 0.000 1.313 186 A HN 0.252 nan 8.150 nan 0.000 0.411 187 S N -0.465 115.092 115.700 -0.238 0.000 2.688 187 S HA 0.745 5.194 4.470 -0.035 0.000 0.275 187 S C -1.302 173.099 174.600 -0.332 0.000 1.175 187 S CA -0.490 57.562 58.200 -0.247 0.000 0.818 187 S CB 1.452 64.517 63.200 -0.225 0.000 1.157 187 S HN 1.757 nan 8.310 nan 0.000 0.482 188 Q N -0.497 119.052 119.800 -0.418 0.000 2.397 188 Q HA 0.732 5.051 4.340 -0.035 0.000 0.275 188 Q C -0.633 175.105 176.000 -0.437 0.000 1.090 188 Q CA -0.678 54.846 55.803 -0.466 0.000 0.809 188 Q CB 1.668 29.942 28.738 -0.772 0.000 1.362 188 Q HN 0.752 nan 8.270 nan 0.000 0.431 189 E N 1.411 121.412 120.200 -0.332 0.000 2.467 189 E HA 0.188 4.516 4.350 -0.035 0.000 0.213 189 E C 0.886 177.453 176.600 -0.054 0.000 0.823 189 E CA 0.450 56.677 56.400 -0.288 0.000 1.233 189 E CB 0.842 30.337 29.700 -0.342 0.000 1.233 189 E HN 0.823 nan 8.360 nan 0.000 0.585 190 G N 0.885 109.656 108.800 -0.049 0.000 2.887 190 G HA2 0.069 4.008 3.960 -0.035 0.000 0.211 190 G HA3 0.069 4.008 3.960 -0.035 0.000 0.211 190 G C 1.467 176.406 174.900 0.065 0.000 1.152 190 G CA -0.114 45.007 45.100 0.034 0.000 0.769 190 G HN -0.032 nan 8.290 nan 0.000 0.541 191 L N -0.322 120.911 121.223 0.017 0.000 2.162 191 L HA 0.195 4.514 4.340 -0.035 0.000 0.205 191 L C 0.718 177.698 176.870 0.183 0.000 1.086 191 L CA 0.567 55.485 54.840 0.130 0.000 0.778 191 L CB 0.164 42.263 42.059 0.066 0.000 0.928 191 L HN 0.122 nan 8.230 nan 0.000 0.446 192 N N -0.669 118.101 118.700 0.116 0.000 2.685 192 N HA 0.025 4.743 4.740 -0.035 0.000 0.252 192 N C 0.771 176.360 175.510 0.132 0.000 1.261 192 N CA 0.214 53.370 53.050 0.177 0.000 0.768 192 N CB 1.069 39.744 38.487 0.313 0.000 1.304 192 N HN -0.011 nan 8.380 nan 0.000 0.536 193 S N 0.686 116.463 115.700 0.129 0.000 2.462 193 S HA -0.166 4.283 4.470 -0.035 0.000 0.243 193 S C 1.809 176.500 174.600 0.150 0.000 1.003 193 S CA 1.068 59.358 58.200 0.151 0.000 0.970 193 S CB -0.063 63.210 63.200 0.122 0.000 0.762 193 S HN 0.451 nan 8.310 nan 0.000 0.510 194 A N 1.982 124.878 122.820 0.128 0.000 2.067 194 A HA 0.273 4.572 4.320 -0.035 0.000 0.219 194 A C 1.520 179.181 177.584 0.128 0.000 1.158 194 A CA 0.957 53.061 52.037 0.111 0.000 0.661 194 A CB -0.670 18.388 19.000 0.097 0.000 0.801 194 A HN 0.963 nan 8.150 nan 0.000 0.452 195 I N -4.724 115.938 120.570 0.153 0.000 2.833 195 I HA 0.460 4.609 4.170 -0.035 0.000 0.286 195 I C -0.382 175.827 176.117 0.154 0.000 1.287 195 I CA -0.951 60.442 61.300 0.154 0.000 1.046 195 I CB 0.117 38.213 38.000 0.160 0.000 1.612 195 I HN 0.033 nan 8.210 nan 0.000 0.585 196 F N 5.123 125.083 119.950 0.017 0.000 2.612 196 F HA 0.180 4.686 4.527 -0.035 0.000 0.389 196 F C 1.471 177.261 175.800 -0.018 0.000 1.055 196 F CA 0.633 58.628 58.000 -0.008 0.000 1.232 196 F CB 0.249 39.247 39.000 -0.003 0.000 1.044 196 F HN 0.554 nan 8.300 nan 0.000 0.560 197 R N 1.936 122.080 120.500 -0.593 0.000 3.651 197 R HA -0.188 4.131 4.340 -0.035 0.000 0.292 197 R C -0.236 175.956 176.300 -0.180 0.000 1.161 197 R CA 0.628 56.463 56.100 -0.442 0.000 0.787 197 R CB -2.289 27.778 30.300 -0.388 0.000 1.249 197 R HN 0.680 nan 8.270 nan 0.000 0.476 198 S N 1.105 116.729 115.700 -0.127 0.000 2.481 198 S HA 0.301 4.750 4.470 -0.035 0.000 0.282 198 S C -1.436 173.148 174.600 -0.026 0.000 1.243 198 S CA -1.158 57.040 58.200 -0.003 0.000 1.078 198 S CB 0.962 64.234 63.200 0.120 0.000 0.916 198 S HN 0.078 nan 8.310 nan 0.000 0.495 199 P HA 0.113 nan 4.420 nan 0.000 0.272 199 P C 0.240 177.589 177.300 0.081 0.000 1.223 199 P CA -0.563 62.539 63.100 0.004 0.000 0.784 199 P CB 0.702 32.407 31.700 0.008 0.000 0.923 200 L N 0.888 122.135 121.223 0.040 0.000 2.270 200 L HA 0.088 4.407 4.340 -0.035 0.000 0.210 200 L C 1.174 178.188 176.870 0.240 0.000 1.104 200 L CA 1.765 56.689 54.840 0.140 0.000 0.804 200 L CB -0.806 41.249 42.059 -0.007 0.000 0.937 200 L HN 0.529 nan 8.230 nan 0.000 0.450 201 D N -3.701 116.794 120.400 0.159 0.000 2.559 201 D HA 0.123 4.742 4.640 -0.035 0.000 0.250 201 D C 0.732 177.084 176.300 0.087 0.000 1.135 201 D CA 0.048 54.155 54.000 0.180 0.000 0.955 201 D CB 0.658 41.573 40.800 0.192 0.000 1.442 201 D HN -0.130 nan 8.370 nan 0.000 0.471 202 S N -1.190 114.537 115.700 0.045 0.000 2.595 202 S HA 0.016 4.465 4.470 -0.035 0.000 0.235 202 S C 0.714 175.283 174.600 -0.052 0.000 0.974 202 S CA 0.822 58.985 58.200 -0.061 0.000 0.942 202 S CB -1.055 62.026 63.200 -0.198 0.000 0.766 202 S HN 0.754 nan 8.310 nan 0.000 0.536 203 T N -1.271 113.267 114.554 -0.027 0.000 3.418 203 T HA 0.422 4.751 4.350 -0.035 0.000 0.315 203 T C -2.150 172.528 174.700 -0.036 0.000 1.447 203 T CA -1.399 60.679 62.100 -0.035 0.000 1.641 203 T CB 1.482 70.328 68.868 -0.036 0.000 0.904 203 T HN 0.020 nan 8.240 nan 0.000 0.640 204 P HA -0.078 nan 4.420 nan 0.000 0.231 204 P C 0.626 177.897 177.300 -0.049 0.000 1.158 204 P CA 0.860 63.930 63.100 -0.051 0.000 0.763 204 P CB 0.253 31.921 31.700 -0.052 0.000 0.805 205 Q N -0.732 119.045 119.800 -0.039 0.000 2.159 205 Q HA 0.239 4.558 4.340 -0.035 0.000 0.217 205 Q C -0.466 175.521 176.000 -0.022 0.000 0.818 205 Q CA -0.061 55.720 55.803 -0.036 0.000 1.008 205 Q CB 1.377 30.093 28.738 -0.037 0.000 1.148 205 Q HN 0.047 nan 8.270 nan 0.000 0.491 206 V N 1.319 121.224 119.914 -0.015 0.000 2.482 206 V HA 0.229 4.328 4.120 -0.035 0.000 0.295 206 V C -0.918 175.188 176.094 0.019 0.000 1.026 206 V CA -0.785 61.518 62.300 0.004 0.000 0.856 206 V CB 1.270 33.086 31.823 -0.013 0.000 1.001 206 V HN 0.207 nan 8.190 nan 0.000 0.424 207 F N 6.890 126.781 119.950 -0.098 0.000 2.541 207 F HA 0.434 4.942 4.527 -0.033 0.000 0.347 207 F C 0.303 176.054 175.800 -0.082 0.000 1.242 207 F CA -0.266 57.658 58.000 -0.126 0.000 1.123 207 F CB -0.273 38.633 39.000 -0.156 0.000 1.354 207 F HN 0.747 nan 8.300 nan 0.000 0.621 208 D N 0.656 120.838 120.400 -0.364 0.000 2.732 208 D HA 0.220 4.839 4.640 -0.035 0.000 0.292 208 D C 0.558 176.705 176.300 -0.254 0.000 1.135 208 D CA -0.237 53.612 54.000 -0.252 0.000 1.071 208 D CB 0.497 41.238 40.800 -0.098 0.000 1.457 208 D HN 0.105 nan 8.370 nan 0.000 0.547 209 T N -3.041 111.454 114.554 -0.097 0.000 3.129 209 T HA -0.051 4.278 4.350 -0.035 0.000 0.251 209 T C 1.138 175.881 174.700 0.072 0.000 1.117 209 T CA 0.227 62.348 62.100 0.036 0.000 1.034 209 T CB -0.122 68.762 68.868 0.026 0.000 0.968 209 T HN 0.177 nan 8.240 nan 0.000 0.526 210 Q N 0.672 120.486 119.800 0.025 0.000 2.152 210 Q HA -0.100 4.219 4.340 -0.035 0.000 0.206 210 Q C 1.717 177.778 176.000 0.103 0.000 0.985 210 Q CA 1.328 57.170 55.803 0.065 0.000 0.863 210 Q CB -0.752 28.009 28.738 0.038 0.000 0.904 210 Q HN 0.710 nan 8.270 nan 0.000 0.422 211 F N 0.400 120.284 119.950 -0.111 0.000 2.126 211 F HA -0.262 4.246 4.527 -0.033 0.000 0.299 211 F C 1.788 177.537 175.800 -0.085 0.000 1.096 211 F CA 1.286 59.194 58.000 -0.153 0.000 1.255 211 F CB -0.533 38.243 39.000 -0.374 0.000 0.997 211 F HN 0.001 nan 8.300 nan 0.000 0.479 212 Y N 0.326 120.464 120.300 -0.269 0.000 2.200 212 Y HA -0.160 4.368 4.550 -0.037 0.000 0.290 212 Y C 2.473 178.440 175.900 0.112 0.000 1.137 212 Y CA 1.722 59.636 58.100 -0.310 0.000 1.163 212 Y CB -0.770 37.423 38.460 -0.445 0.000 0.988 212 Y HN 0.083 nan 8.280 nan 0.000 0.518 213 I N -0.040 120.671 120.570 0.236 0.000 2.133 213 I HA -0.270 3.879 4.170 -0.035 0.000 0.238 213 I C 2.047 178.272 176.117 0.180 0.000 1.074 213 I CA 1.637 63.098 61.300 0.267 0.000 1.342 213 I CB -0.460 37.680 38.000 0.233 0.000 1.053 213 I HN 0.213 nan 8.210 nan 0.000 0.404 214 E N 0.226 120.514 120.200 0.148 0.000 2.204 214 E HA -0.164 4.165 4.350 -0.035 0.000 0.195 214 E C 1.970 178.585 176.600 0.024 0.000 0.990 214 E CA 1.527 58.009 56.400 0.137 0.000 0.821 214 E CB -0.157 29.716 29.700 0.288 0.000 0.750 214 E HN 0.456 nan 8.360 nan 0.000 0.477 215 T N 1.008 115.553 114.554 -0.015 0.000 2.995 215 T HA -0.013 4.315 4.350 -0.035 0.000 0.269 215 T C 1.671 176.304 174.700 -0.113 0.000 1.091 215 T CA 0.571 62.624 62.100 -0.079 0.000 1.128 215 T CB 0.056 68.832 68.868 -0.152 0.000 0.891 215 T HN 0.110 nan 8.240 nan 0.000 0.492 216 L N 0.233 121.426 121.223 -0.049 0.000 2.509 216 L HA 0.266 4.585 4.340 -0.035 0.000 0.222 216 L C 0.640 177.422 176.870 -0.147 0.000 1.123 216 L CA 0.037 54.811 54.840 -0.111 0.000 0.856 216 L CB -0.170 41.877 42.059 -0.020 0.000 0.985 216 L HN 0.206 nan 8.230 nan 0.000 0.456 217 L N 0.432 121.575 121.223 -0.133 0.000 2.473 217 L HA 0.046 4.365 4.340 -0.035 0.000 0.268 217 L C 0.571 177.329 176.870 -0.186 0.000 1.215 217 L CA -0.061 54.676 54.840 -0.171 0.000 0.823 217 L CB 0.279 42.217 42.059 -0.201 0.000 1.099 217 L HN 0.045 nan 8.230 nan 0.000 0.483 218 K N 1.223 121.515 120.400 -0.180 0.000 2.412 218 K HA 0.163 4.462 4.320 -0.035 0.000 0.281 218 K C 0.265 176.756 176.600 -0.182 0.000 1.027 218 K CA -0.258 55.931 56.287 -0.163 0.000 0.989 218 K CB 0.424 32.842 32.500 -0.137 0.000 0.935 218 K HN 0.742 nan 8.250 nan 0.000 0.475 219 G N 1.443 110.145 108.800 -0.163 0.000 2.354 219 G HA2 0.108 4.047 3.960 -0.035 0.000 0.266 219 G HA3 0.108 4.047 3.960 -0.035 0.000 0.266 219 G C 0.797 175.611 174.900 -0.144 0.000 1.242 219 G CA -0.312 44.689 45.100 -0.166 0.000 0.923 219 G HN 0.746 nan 8.290 nan 0.000 0.476 220 T N -1.328 113.136 114.554 -0.151 0.000 3.010 220 T HA 0.219 4.548 4.350 -0.035 0.000 0.252 220 T C 1.133 175.778 174.700 -0.092 0.000 0.963 220 T CA 0.836 62.868 62.100 -0.115 0.000 0.952 220 T CB 0.239 69.038 68.868 -0.114 0.000 1.182 220 T HN 0.752 nan 8.240 nan 0.000 0.495 221 T N -0.075 114.421 114.554 -0.097 0.000 2.942 221 T HA 0.622 4.951 4.350 -0.035 0.000 0.289 221 T C -0.936 173.723 174.700 -0.069 0.000 1.044 221 T CA -0.816 61.246 62.100 -0.064 0.000 1.023 221 T CB 2.334 71.180 68.868 -0.036 0.000 1.123 221 T HN 0.310 nan 8.240 nan 0.000 0.512 222 Q N 1.669 121.442 119.800 -0.046 0.000 2.348 222 Q HA 0.325 4.644 4.340 -0.035 0.000 0.265 222 Q C -1.568 174.423 176.000 -0.014 0.000 0.998 222 Q CA -2.431 53.344 55.803 -0.047 0.000 0.831 222 Q CB 1.636 30.352 28.738 -0.036 0.000 1.251 222 Q HN 0.533 nan 8.270 nan 0.000 0.456 223 P HA -0.060 nan 4.420 nan 0.000 0.217 223 P C 0.292 177.629 177.300 0.063 0.000 1.150 223 P CA 0.809 63.937 63.100 0.046 0.000 0.832 223 P CB 0.358 32.108 31.700 0.083 0.000 0.787 224 G N -0.742 108.095 108.800 0.061 0.000 2.788 224 G HA2 0.429 4.368 3.960 -0.035 0.000 0.293 224 G HA3 0.429 4.368 3.960 -0.035 0.000 0.293 224 G C -2.136 172.793 174.900 0.048 0.000 1.305 224 G CA -1.289 43.853 45.100 0.069 0.000 1.005 224 G HN -0.192 nan 8.290 nan 0.000 0.496 225 P HA -0.038 nan 4.420 nan 0.000 0.216 225 P C 0.690 178.010 177.300 0.034 0.000 1.150 225 P CA 1.643 64.766 63.100 0.038 0.000 0.843 225 P CB 0.184 31.908 31.700 0.041 0.000 0.787 226 S N -3.002 112.724 115.700 0.044 0.000 2.638 226 S HA 0.533 4.981 4.470 -0.035 0.000 0.274 226 S C -0.871 173.759 174.600 0.049 0.000 1.157 226 S CA -1.074 57.150 58.200 0.041 0.000 0.826 226 S CB 0.823 64.051 63.200 0.046 0.000 1.139 226 S HN -0.165 nan 8.310 nan 0.000 0.474 227 L N 1.415 122.661 121.223 0.039 0.000 2.350 227 L HA 0.646 4.965 4.340 -0.035 0.000 0.275 227 L C 1.127 178.053 176.870 0.092 0.000 1.099 227 L CA -0.463 54.399 54.840 0.036 0.000 0.808 227 L CB 0.894 42.950 42.059 -0.006 0.000 1.149 227 L HN 1.020 nan 8.230 nan 0.000 0.442 228 G N 0.890 109.778 108.800 0.146 0.000 2.537 228 G HA2 0.285 4.224 3.960 -0.035 0.000 0.297 228 G HA3 0.285 4.224 3.960 -0.035 0.000 0.297 228 G C -0.928 174.113 174.900 0.236 0.000 1.310 228 G CA -0.526 44.707 45.100 0.222 0.000 1.027 228 G HN 0.373 nan 8.290 nan 0.000 0.505 229 F N 1.008 121.041 119.950 0.139 0.000 2.578 229 F HA 0.357 4.865 4.527 -0.033 0.000 0.376 229 F C 1.113 177.005 175.800 0.154 0.000 1.085 229 F CA 0.133 58.204 58.000 0.118 0.000 1.260 229 F CB 0.442 39.502 39.000 0.100 0.000 1.095 229 F HN 1.176 nan 8.300 nan 0.000 0.573 230 A N 3.509 125.884 122.820 -0.740 0.000 2.783 230 A HA -0.295 4.004 4.320 -0.035 0.000 0.292 230 A C 0.455 177.930 177.584 -0.182 0.000 1.495 230 A CA 1.200 52.880 52.037 -0.595 0.000 0.787 230 A CB -2.386 16.107 19.000 -0.845 0.000 1.017 230 A HN 0.873 nan 8.150 nan 0.000 0.516 231 E N 0.004 120.133 120.200 -0.117 0.000 2.204 231 E HA 0.520 4.849 4.350 -0.035 0.000 0.276 231 E C -0.171 176.287 176.600 -0.236 0.000 0.974 231 E CA -0.664 55.608 56.400 -0.213 0.000 0.815 231 E CB 0.661 30.215 29.700 -0.243 0.000 1.119 231 E HN 0.446 nan 8.360 nan 0.000 0.393 232 E N 2.573 122.590 120.200 -0.305 0.000 2.359 232 E HA 0.315 4.644 4.350 -0.035 0.000 0.266 232 E C -0.388 176.061 176.600 -0.252 0.000 0.920 232 E CA -0.901 55.368 56.400 -0.219 0.000 0.788 232 E CB 1.473 31.074 29.700 -0.164 0.000 1.279 232 E HN 0.533 nan 8.360 nan 0.000 0.438 233 L N 1.538 122.650 121.223 -0.184 0.000 2.485 233 L HA 0.062 4.381 4.340 -0.035 0.000 0.275 233 L C 0.982 177.742 176.870 -0.183 0.000 1.207 233 L CA 0.232 54.969 54.840 -0.171 0.000 0.855 233 L CB 0.144 42.124 42.059 -0.132 0.000 1.114 233 L HN 0.535 nan 8.230 nan 0.000 0.485 234 S N 2.923 118.516 115.700 -0.177 0.000 2.739 234 S HA 0.541 4.990 4.470 -0.035 0.000 0.306 234 S C -1.930 172.528 174.600 -0.235 0.000 1.115 234 S CA -1.240 56.855 58.200 -0.175 0.000 0.985 234 S CB 2.012 65.146 63.200 -0.111 0.000 1.133 234 S HN 0.490 nan 8.310 nan 0.000 0.541 235 P HA 0.224 nan 4.420 nan 0.000 0.230 235 P C -0.562 176.244 177.300 -0.824 0.000 1.168 235 P CA 0.541 63.212 63.100 -0.715 0.000 0.793 235 P CB -0.094 30.962 31.700 -1.072 0.000 0.851 236 F N -0.195 119.751 119.950 -0.007 0.000 2.577 236 F HA 0.542 5.054 4.527 -0.024 0.000 0.318 236 F C -2.474 173.329 175.800 0.006 0.000 1.065 236 F CA -3.425 54.576 58.000 0.002 0.000 0.929 236 F CB 0.276 39.283 39.000 0.012 0.000 1.237 236 F HN -0.390 nan 8.300 nan 0.000 0.468 237 P HA 0.244 nan 4.420 nan 0.000 0.268 237 P C 0.686 178.062 177.300 0.127 0.000 1.205 237 P CA 0.986 64.156 63.100 0.116 0.000 0.771 237 P CB 0.773 32.527 31.700 0.090 0.000 0.858 238 G N 1.647 110.510 108.800 0.105 0.000 2.234 238 G HA2 -0.182 3.757 3.960 -0.035 0.000 0.260 238 G HA3 -0.182 3.757 3.960 -0.035 0.000 0.260 238 G C 0.621 175.605 174.900 0.140 0.000 0.987 238 G CA -0.052 45.114 45.100 0.110 0.000 0.625 238 G HN 0.896 nan 8.290 nan 0.000 0.532 239 G N -0.445 108.455 108.800 0.167 0.000 2.448 239 G HA2 0.625 4.564 3.960 -0.035 0.000 0.285 239 G HA3 0.625 4.564 3.960 -0.035 0.000 0.285 239 G C -0.807 174.207 174.900 0.192 0.000 1.176 239 G CA -0.344 44.877 45.100 0.202 0.000 0.852 239 G HN 0.642 nan 8.290 nan 0.000 0.530 240 F N 0.714 120.700 119.950 0.060 0.000 2.538 240 F HA 0.748 5.258 4.527 -0.029 0.000 0.325 240 F C 0.157 175.986 175.800 0.049 0.000 1.066 240 F CA -1.347 56.675 58.000 0.036 0.000 0.946 240 F CB 2.214 41.221 39.000 0.012 0.000 1.199 240 F HN 0.426 nan 8.300 nan 0.000 0.473 241 R N 6.525 126.871 120.500 -0.256 0.000 2.514 241 R HA 0.531 4.849 4.340 -0.035 0.000 0.296 241 R C -1.757 174.522 176.300 -0.035 0.000 1.012 241 R CA -0.537 55.547 56.100 -0.027 0.000 0.897 241 R CB 1.068 31.302 30.300 -0.109 0.000 1.184 241 R HN 0.759 nan 8.270 nan 0.000 0.440 242 I N 4.747 125.469 120.570 0.253 0.000 2.441 242 I HA 0.135 4.284 4.170 -0.035 0.000 0.287 242 I C 1.782 177.962 176.117 0.106 0.000 1.049 242 I CA -0.265 61.186 61.300 0.251 0.000 1.381 242 I CB 1.420 39.609 38.000 0.316 0.000 1.409 242 I HN 0.720 nan 8.210 nan 0.000 0.523 243 R N 3.534 124.045 120.500 0.020 0.000 2.096 243 R HA -0.212 4.107 4.340 -0.035 0.000 0.240 243 R C 2.259 178.565 176.300 0.009 0.000 1.139 243 R CA 2.402 58.485 56.100 -0.028 0.000 0.952 243 R CB -0.129 30.123 30.300 -0.079 0.000 0.854 243 R HN 0.878 nan 8.270 nan 0.000 0.436 244 S N 0.249 115.987 115.700 0.063 0.000 2.383 244 S HA -0.159 4.290 4.470 -0.035 0.000 0.229 244 S C 1.427 176.095 174.600 0.113 0.000 1.030 244 S CA 1.525 59.783 58.200 0.097 0.000 1.002 244 S CB -0.317 62.979 63.200 0.159 0.000 0.829 244 S HN 0.351 nan 8.310 nan 0.000 0.467 245 D N 2.361 122.874 120.400 0.188 0.000 2.117 245 D HA 0.116 4.734 4.640 -0.035 0.000 0.198 245 D C 2.345 178.589 176.300 -0.093 0.000 0.982 245 D CA 1.435 55.584 54.000 0.248 0.000 0.828 245 D CB -0.771 40.343 40.800 0.524 0.000 0.967 245 D HN 0.531 nan 8.370 nan 0.000 0.464 246 A N 0.659 123.431 122.820 -0.081 0.000 1.902 246 A HA -0.134 4.165 4.320 -0.035 0.000 0.217 246 A C 2.387 179.822 177.584 -0.249 0.000 1.181 246 A CA 1.009 52.931 52.037 -0.192 0.000 0.623 246 A CB -0.775 18.150 19.000 -0.124 0.000 0.818 246 A HN 0.209 nan 8.150 nan 0.000 0.443 247 L N -0.819 120.308 121.223 -0.160 0.000 2.027 247 L HA -0.144 4.175 4.340 -0.035 0.000 0.206 247 L C 2.555 179.313 176.870 -0.187 0.000 1.074 247 L CA 0.991 55.747 54.840 -0.140 0.000 0.745 247 L CB -0.570 41.451 42.059 -0.063 0.000 0.898 247 L HN 0.354 nan 8.230 nan 0.000 0.433 248 L N -0.213 120.895 121.223 -0.192 0.000 2.083 248 L HA -0.183 4.135 4.340 -0.035 0.000 0.209 248 L C 2.807 179.399 176.870 -0.463 0.000 1.083 248 L CA 1.083 55.817 54.840 -0.176 0.000 0.752 248 L CB -0.689 41.391 42.059 0.035 0.000 0.899 248 L HN 0.244 nan 8.230 nan 0.000 0.433 249 A N 0.017 122.207 122.820 -1.050 0.000 2.067 249 A HA -0.129 4.169 4.320 -0.035 0.000 0.219 249 A C 2.258 179.450 177.584 -0.654 0.000 1.158 249 A CA 1.256 52.371 52.037 -1.536 0.000 0.661 249 A CB -0.281 17.598 19.000 -1.869 0.000 0.801 249 A HN 0.404 nan 8.150 nan 0.000 0.452 250 R N -0.826 119.430 120.500 -0.408 0.000 2.373 250 R HA 0.113 4.432 4.340 -0.035 0.000 0.221 250 R C -0.138 176.080 176.300 -0.137 0.000 0.893 250 R CA -0.132 55.830 56.100 -0.230 0.000 1.049 250 R CB 0.297 30.477 30.300 -0.200 0.000 1.119 250 R HN 0.402 nan 8.270 nan 0.000 0.535 251 D N 1.118 121.444 120.400 -0.123 0.000 2.389 251 D HA -0.039 4.580 4.640 -0.035 0.000 0.247 251 D C 1.001 177.283 176.300 -0.030 0.000 1.128 251 D CA 0.195 54.159 54.000 -0.060 0.000 0.884 251 D CB 1.352 42.129 40.800 -0.037 0.000 1.194 251 D HN 0.106 nan 8.370 nan 0.000 0.441 252 S N 4.035 119.725 115.700 -0.017 0.000 2.440 252 S HA -0.183 4.266 4.470 -0.035 0.000 0.238 252 S C 1.546 176.155 174.600 0.014 0.000 1.010 252 S CA 0.756 58.955 58.200 -0.002 0.000 0.972 252 S CB -0.045 63.155 63.200 -0.001 0.000 0.774 252 S HN 0.547 nan 8.310 nan 0.000 0.501 253 R N 0.788 121.300 120.500 0.020 0.000 2.240 253 R HA 0.080 4.399 4.340 -0.035 0.000 0.203 253 R C 1.611 177.941 176.300 0.050 0.000 1.011 253 R CA 1.380 57.500 56.100 0.034 0.000 1.007 253 R CB -0.089 30.235 30.300 0.039 0.000 0.911 253 R HN 0.784 nan 8.270 nan 0.000 0.468 254 T N -5.024 109.563 114.554 0.055 0.000 3.041 254 T HA 0.314 4.642 4.350 -0.035 0.000 0.276 254 T C 1.666 176.443 174.700 0.129 0.000 0.948 254 T CA 0.194 62.354 62.100 0.101 0.000 0.885 254 T CB 0.618 69.566 68.868 0.134 0.000 1.175 254 T HN 0.060 nan 8.240 nan 0.000 0.529 255 A N 1.182 124.040 122.820 0.063 0.000 1.908 255 A HA -0.061 4.238 4.320 -0.035 0.000 0.218 255 A C 2.466 180.120 177.584 0.117 0.000 1.181 255 A CA 1.791 53.863 52.037 0.058 0.000 0.627 255 A CB -1.437 17.564 19.000 0.001 0.000 0.818 255 A HN 0.688 nan 8.150 nan 0.000 0.445 256 c N -1.632 117.018 118.600 0.084 0.000 2.440 256 c HA 0.022 4.571 4.570 -0.035 0.000 0.278 256 c C 2.766 176.894 174.090 0.065 0.000 1.295 256 c CA 1.198 57.569 56.329 0.069 0.000 1.738 256 c CB -1.177 41.357 42.510 0.039 0.000 1.987 256 c HN 0.721 nan 8.230 nan 0.000 0.492 257 R N 0.310 120.853 120.500 0.071 0.000 2.092 257 R HA -0.114 4.204 4.340 -0.035 0.000 0.231 257 R C 2.160 178.463 176.300 0.004 0.000 1.119 257 R CA 1.420 57.535 56.100 0.024 0.000 0.970 257 R CB -0.762 29.559 30.300 0.034 0.000 0.864 257 R HN 0.733 nan 8.270 nan 0.000 0.440 258 W N 1.378 122.631 121.300 -0.078 0.000 2.381 258 W HA -0.174 4.465 4.660 -0.035 0.000 0.301 258 W C 1.683 178.133 176.519 -0.115 0.000 1.205 258 W CA 1.887 59.183 57.345 -0.083 0.000 1.285 258 W CB -0.408 29.077 29.460 0.040 0.000 1.133 258 W HN 0.362 nan 8.180 nan 0.000 0.521 259 Q N 0.493 120.448 119.800 0.258 0.000 2.119 259 Q HA -0.181 4.138 4.340 -0.035 0.000 0.201 259 Q C 2.376 178.343 176.000 -0.056 0.000 0.972 259 Q CA 2.449 58.351 55.803 0.164 0.000 0.847 259 Q CB -0.334 28.506 28.738 0.170 0.000 0.903 259 Q HN 0.177 nan 8.270 nan 0.000 0.433 260 S N -0.381 115.266 115.700 -0.087 0.000 2.469 260 S HA -0.076 4.373 4.470 -0.035 0.000 0.238 260 S C 1.597 176.058 174.600 -0.231 0.000 0.998 260 S CA 0.709 58.823 58.200 -0.144 0.000 0.957 260 S CB -0.047 63.087 63.200 -0.109 0.000 0.764 260 S HN 0.354 nan 8.310 nan 0.000 0.514 261 M N 2.559 121.937 119.600 -0.370 0.000 2.505 261 M HA 0.131 4.590 4.480 -0.035 0.000 0.230 261 M C 1.679 177.732 176.300 -0.411 0.000 1.153 261 M CA 0.847 55.792 55.300 -0.591 0.000 0.997 261 M CB -0.857 30.891 32.600 -1.420 0.000 1.606 261 M HN 0.726 nan 8.290 nan 0.000 0.481 262 T N -3.263 111.152 114.554 -0.232 0.000 3.031 262 T HA 0.020 4.349 4.350 -0.035 0.000 0.254 262 T C 1.720 176.351 174.700 -0.116 0.000 1.060 262 T CA 1.037 63.071 62.100 -0.109 0.000 1.135 262 T CB -0.151 68.664 68.868 -0.088 0.000 0.896 262 T HN 0.355 nan 8.240 nan 0.000 0.472 263 S N 0.249 115.851 115.700 -0.164 0.000 2.535 263 S HA 0.330 4.779 4.470 -0.035 0.000 0.214 263 S C 0.775 175.322 174.600 -0.089 0.000 0.980 263 S CA -0.293 57.832 58.200 -0.126 0.000 0.907 263 S CB 0.024 63.131 63.200 -0.154 0.000 0.790 263 S HN 0.368 nan 8.310 nan 0.000 0.510 264 S N 1.095 116.738 115.700 -0.095 0.000 2.707 264 S HA 0.445 4.894 4.470 -0.035 0.000 0.312 264 S C 0.325 174.891 174.600 -0.057 0.000 1.116 264 S CA -0.795 57.364 58.200 -0.067 0.000 1.078 264 S CB 0.638 63.799 63.200 -0.066 0.000 0.997 264 S HN 0.278 nan 8.310 nan 0.000 0.477 265 N N 3.393 122.073 118.700 -0.034 0.000 2.244 265 N HA -0.086 4.633 4.740 -0.035 0.000 0.183 265 N C 1.500 177.025 175.510 0.024 0.000 1.016 265 N CA 0.902 53.942 53.050 -0.016 0.000 0.866 265 N CB -0.019 38.466 38.487 -0.004 0.000 0.980 265 N HN 0.813 nan 8.380 nan 0.000 0.430 266 E N 0.692 120.902 120.200 0.017 0.000 2.047 266 E HA -0.094 4.235 4.350 -0.035 0.000 0.191 266 E C 1.824 178.444 176.600 0.033 0.000 0.987 266 E CA 0.781 57.200 56.400 0.032 0.000 0.799 266 E CB 0.236 29.945 29.700 0.015 0.000 0.752 266 E HN -0.012 nan 8.360 nan 0.000 0.449 267 V N 1.497 121.412 119.914 0.002 0.000 2.343 267 V HA -0.305 3.794 4.120 -0.035 0.000 0.247 267 V C 2.468 178.567 176.094 0.008 0.000 1.051 267 V CA 2.052 64.347 62.300 -0.008 0.000 1.036 267 V CB -0.515 31.281 31.823 -0.045 0.000 0.654 267 V HN 0.446 nan 8.190 nan 0.000 0.451 268 M N 0.602 120.201 119.600 -0.001 0.000 2.086 268 M HA -0.115 4.344 4.480 -0.035 0.000 0.261 268 M C 2.113 178.530 176.300 0.196 0.000 1.067 268 M CA 2.398 57.715 55.300 0.029 0.000 1.116 268 M CB -0.674 31.904 32.600 -0.038 0.000 1.348 268 M HN 0.383 nan 8.290 nan 0.000 0.407 269 G N 0.720 109.660 108.800 0.233 0.000 2.476 269 G HA2 -0.313 3.626 3.960 -0.035 0.000 0.218 269 G HA3 -0.313 3.626 3.960 -0.035 0.000 0.218 269 G C 1.339 176.376 174.900 0.228 0.000 1.164 269 G CA 1.171 46.461 45.100 0.318 0.000 0.768 269 G HN 0.740 nan 8.290 nan 0.000 0.560 270 Q N 0.074 119.955 119.800 0.134 0.000 2.187 270 Q HA 0.056 4.375 4.340 -0.035 0.000 0.199 270 Q C 2.454 178.507 176.000 0.089 0.000 0.957 270 Q CA 0.670 56.527 55.803 0.090 0.000 0.857 270 Q CB -0.352 28.416 28.738 0.050 0.000 0.929 270 Q HN 0.431 nan 8.270 nan 0.000 0.453 271 R N -0.125 120.437 120.500 0.103 0.000 2.073 271 R HA -0.080 4.239 4.340 -0.035 0.000 0.234 271 R C 2.205 178.579 176.300 0.124 0.000 1.134 271 R CA 1.705 57.855 56.100 0.084 0.000 0.952 271 R CB -0.429 29.905 30.300 0.057 0.000 0.850 271 R HN 0.286 nan 8.270 nan 0.000 0.433 272 F N 1.605 121.598 119.950 0.073 0.000 2.171 272 F HA -0.173 4.334 4.527 -0.034 0.000 0.300 272 F C 2.633 178.455 175.800 0.037 0.000 1.090 272 F CA 1.395 59.445 58.000 0.084 0.000 1.293 272 F CB -0.032 39.099 39.000 0.219 0.000 1.013 272 F HN -0.160 nan 8.300 nan 0.000 0.486 273 R N 0.451 120.973 120.500 0.038 0.000 2.073 273 R HA -0.166 4.153 4.340 -0.035 0.000 0.234 273 R C 2.354 178.587 176.300 -0.111 0.000 1.134 273 R CA 1.437 57.494 56.100 -0.072 0.000 0.952 273 R CB -0.673 29.636 30.300 0.015 0.000 0.850 273 R HN 0.372 nan 8.270 nan 0.000 0.433 274 A N 0.628 123.419 122.820 -0.048 0.000 1.902 274 A HA -0.079 4.220 4.320 -0.035 0.000 0.217 274 A C 2.350 179.919 177.584 -0.025 0.000 1.181 274 A CA 1.648 53.668 52.037 -0.028 0.000 0.623 274 A CB -0.762 18.238 19.000 0.001 0.000 0.818 274 A HN 0.551 nan 8.150 nan 0.000 0.443 275 A N -1.121 121.671 122.820 -0.047 0.000 1.898 275 A HA -0.082 4.217 4.320 -0.035 0.000 0.216 275 A C 2.164 179.724 177.584 -0.040 0.000 1.181 275 A CA 1.872 53.922 52.037 0.021 0.000 0.620 275 A CB -0.452 18.519 19.000 -0.048 0.000 0.819 275 A HN 0.405 nan 8.150 nan 0.000 0.442 276 M N -0.383 119.030 119.600 -0.312 0.000 2.229 276 M HA -0.081 4.378 4.480 -0.035 0.000 0.264 276 M C 2.466 178.704 176.300 -0.103 0.000 1.063 276 M CA 1.383 56.492 55.300 -0.319 0.000 1.114 276 M CB -1.390 30.844 32.600 -0.611 0.000 1.387 276 M HN 0.501 nan 8.290 nan 0.000 0.420 277 A N 0.211 122.983 122.820 -0.081 0.000 1.908 277 A HA -0.229 4.070 4.320 -0.035 0.000 0.218 277 A C 2.284 179.872 177.584 0.007 0.000 1.181 277 A CA 2.170 54.185 52.037 -0.036 0.000 0.627 277 A CB -0.621 18.356 19.000 -0.038 0.000 0.818 277 A HN 0.533 nan 8.150 nan 0.000 0.445 278 K N -1.411 119.021 120.400 0.053 0.000 2.103 278 K HA -0.089 4.210 4.320 -0.035 0.000 0.204 278 K C 2.005 178.710 176.600 0.176 0.000 1.052 278 K CA 1.582 57.910 56.287 0.067 0.000 0.945 278 K CB -0.238 32.277 32.500 0.025 0.000 0.722 278 K HN 0.311 nan 8.250 nan 0.000 0.443 279 M N 0.893 120.692 119.600 0.331 0.000 2.086 279 M HA -0.085 4.374 4.480 -0.035 0.000 0.261 279 M C 1.750 178.168 176.300 0.196 0.000 1.067 279 M CA 1.755 57.282 55.300 0.379 0.000 1.116 279 M CB -0.111 32.624 32.600 0.226 0.000 1.348 279 M HN 0.067 nan 8.290 nan 0.000 0.407 280 S N -1.162 114.604 115.700 0.110 0.000 2.469 280 S HA -0.062 4.387 4.470 -0.035 0.000 0.238 280 S C 1.532 176.163 174.600 0.052 0.000 0.998 280 S CA 1.181 59.425 58.200 0.073 0.000 0.957 280 S CB -0.379 62.837 63.200 0.027 0.000 0.764 280 S HN 0.456 nan 8.310 nan 0.000 0.514 281 V N 1.446 121.392 119.914 0.054 0.000 3.319 281 V HA 0.363 4.462 4.120 -0.035 0.000 0.317 281 V C -0.088 176.058 176.094 0.087 0.000 1.411 281 V CA -0.194 62.148 62.300 0.071 0.000 1.112 281 V CB -0.264 31.564 31.823 0.008 0.000 1.031 281 V HN 0.322 nan 8.190 nan 0.000 0.448 282 L N 1.785 123.005 121.223 -0.005 0.000 2.559 282 L HA 0.336 4.654 4.340 -0.035 0.000 0.274 282 L C 1.484 178.068 176.870 -0.478 0.000 1.205 282 L CA 1.380 56.006 54.840 -0.357 0.000 0.907 282 L CB 0.172 42.067 42.059 -0.274 0.000 1.153 282 L HN 0.477 nan 8.230 nan 0.000 0.490 283 G N 2.587 110.845 108.800 -0.903 0.000 2.157 283 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.239 283 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.239 283 G C -0.285 174.117 174.900 -0.831 0.000 0.982 283 G CA -0.428 44.229 45.100 -0.738 0.000 0.650 283 G HN 0.451 nan 8.290 nan 0.000 0.527 284 F N -0.463 119.398 119.950 -0.149 0.000 2.643 284 F HA 0.610 5.116 4.527 -0.035 0.000 0.314 284 F C -0.524 175.234 175.800 -0.070 0.000 1.096 284 F CA -1.185 56.773 58.000 -0.070 0.000 0.953 284 F CB 1.572 40.535 39.000 -0.062 0.000 1.345 284 F HN -0.074 nan 8.300 nan 0.000 0.468 285 D N 1.009 121.510 120.400 0.169 0.000 2.373 285 D HA 0.224 4.843 4.640 -0.035 0.000 0.227 285 D C 1.036 177.368 176.300 0.053 0.000 1.091 285 D CA -0.535 53.509 54.000 0.074 0.000 0.840 285 D CB 0.983 41.816 40.800 0.056 0.000 1.060 285 D HN 0.647 nan 8.370 nan 0.000 0.502 286 R N 3.115 123.624 120.500 0.016 0.000 2.159 286 R HA -0.117 4.202 4.340 -0.035 0.000 0.237 286 R C 0.638 176.918 176.300 -0.032 0.000 1.131 286 R CA 0.837 56.922 56.100 -0.025 0.000 0.982 286 R CB -0.269 30.008 30.300 -0.038 0.000 0.868 286 R HN 0.212 nan 8.270 nan 0.000 0.453 287 N N 0.967 119.659 118.700 -0.014 0.000 2.512 287 N HA -0.010 4.709 4.740 -0.035 0.000 0.183 287 N C 1.157 176.660 175.510 -0.012 0.000 1.073 287 N CA 1.156 54.197 53.050 -0.015 0.000 0.911 287 N CB 0.366 38.849 38.487 -0.007 0.000 0.964 287 N HN 0.452 nan 8.380 nan 0.000 0.447 288 A N 0.041 122.860 122.820 -0.002 0.000 2.238 288 A HA 0.242 4.541 4.320 -0.035 0.000 0.210 288 A C 0.977 178.548 177.584 -0.023 0.000 1.179 288 A CA 0.019 52.058 52.037 0.004 0.000 0.827 288 A CB 0.166 19.190 19.000 0.039 0.000 0.856 288 A HN 0.076 nan 8.150 nan 0.000 0.488 289 L N -1.066 120.123 121.223 -0.056 0.000 2.376 289 L HA 0.468 4.787 4.340 -0.035 0.000 0.267 289 L C -0.085 176.718 176.870 -0.112 0.000 1.035 289 L CA -0.700 54.074 54.840 -0.111 0.000 0.800 289 L CB 1.487 43.438 42.059 -0.179 0.000 1.290 289 L HN -0.075 nan 8.230 nan 0.000 0.462 290 T N -0.645 113.820 114.554 -0.150 0.000 2.829 290 T HA 0.173 4.502 4.350 -0.035 0.000 0.280 290 T C -0.793 173.791 174.700 -0.193 0.000 0.999 290 T CA -0.455 61.568 62.100 -0.128 0.000 0.983 290 T CB 1.426 70.244 68.868 -0.084 0.000 0.968 290 T HN 0.395 nan 8.240 nan 0.000 0.446 291 D N 1.458 121.776 120.400 -0.137 0.000 2.343 291 D HA 0.167 4.786 4.640 -0.035 0.000 0.255 291 D C -0.280 175.955 176.300 -0.107 0.000 1.187 291 D CA -0.401 53.514 54.000 -0.142 0.000 0.875 291 D CB 0.574 41.327 40.800 -0.079 0.000 1.136 291 D HN 0.521 nan 8.370 nan 0.000 0.469 292 c N 3.080 121.598 118.600 -0.137 0.000 2.859 292 c HA 0.164 4.713 4.570 -0.035 0.000 0.256 292 c C 1.973 176.144 174.090 0.136 0.000 1.660 292 c CA -0.445 55.885 56.329 0.001 0.000 1.755 292 c CB -1.038 41.467 42.510 -0.008 0.000 3.127 292 c HN 0.587 nan 8.230 nan 0.000 0.494 293 S N 2.103 117.850 115.700 0.078 0.000 2.419 293 S HA -0.176 4.273 4.470 -0.035 0.000 0.233 293 S C 1.642 176.289 174.600 0.078 0.000 1.016 293 S CA 2.048 60.305 58.200 0.094 0.000 0.974 293 S CB -0.230 62.995 63.200 0.041 0.000 0.786 293 S HN 0.910 nan 8.310 nan 0.000 0.492 294 D N 1.090 121.536 120.400 0.078 0.000 2.392 294 D HA -0.038 4.581 4.640 -0.035 0.000 0.228 294 D C 1.302 177.680 176.300 0.130 0.000 1.003 294 D CA 0.274 54.333 54.000 0.098 0.000 0.917 294 D CB -0.390 40.477 40.800 0.113 0.000 0.890 294 D HN 0.299 nan 8.370 nan 0.000 0.532 295 V N 0.380 120.337 119.914 0.073 0.000 2.878 295 V HA -0.002 4.097 4.120 -0.035 0.000 0.250 295 V C 1.076 177.198 176.094 0.048 0.000 1.075 295 V CA 0.189 62.484 62.300 -0.008 0.000 1.096 295 V CB -0.273 31.437 31.823 -0.189 0.000 0.724 295 V HN 0.204 nan 8.190 nan 0.000 0.467 296 I N 3.830 124.400 120.570 -0.001 0.000 2.517 296 I HA 0.169 4.318 4.170 -0.035 0.000 0.285 296 I C -1.796 174.305 176.117 -0.027 0.000 1.106 296 I CA -2.447 58.802 61.300 -0.085 0.000 1.402 296 I CB -0.074 37.860 38.000 -0.110 0.000 1.399 296 I HN 0.180 nan 8.210 nan 0.000 0.535 297 P HA 0.139 nan 4.420 nan 0.000 0.274 297 P C -0.319 176.960 177.300 -0.034 0.000 1.246 297 P CA -0.359 62.738 63.100 -0.005 0.000 0.795 297 P CB 0.768 32.468 31.700 -0.000 0.000 1.006 298 S N -0.009 115.680 115.700 -0.018 0.000 2.632 298 S HA 0.648 5.097 4.470 -0.035 0.000 0.271 298 S C 0.153 174.729 174.600 -0.040 0.000 1.260 298 S CA -0.725 57.459 58.200 -0.028 0.000 1.010 298 S CB 0.786 63.979 63.200 -0.011 0.000 0.965 298 S HN 0.701 nan 8.310 nan 0.000 0.534 299 A N 1.623 124.413 122.820 -0.049 0.000 2.269 299 A HA 0.703 5.002 4.320 -0.035 0.000 0.327 299 A C -0.051 177.514 177.584 -0.032 0.000 1.112 299 A CA -0.936 51.069 52.037 -0.053 0.000 0.865 299 A CB 0.392 19.348 19.000 -0.074 0.000 1.227 299 A HN 0.873 nan 8.150 nan 0.000 0.498 300 V N 1.386 121.282 119.914 -0.029 0.000 2.655 300 V HA 0.160 4.259 4.120 -0.035 0.000 0.300 300 V C 0.826 176.915 176.094 -0.009 0.000 1.044 300 V CA 0.051 62.341 62.300 -0.017 0.000 1.095 300 V CB 1.060 32.872 31.823 -0.018 0.000 0.952 300 V HN 0.836 nan 8.190 nan 0.000 0.485 301 S N 3.906 119.605 115.700 -0.003 0.000 2.565 301 S HA 0.124 4.573 4.470 -0.035 0.000 0.276 301 S C 0.315 174.919 174.600 0.007 0.000 1.326 301 S CA -0.389 57.814 58.200 0.005 0.000 1.045 301 S CB 0.099 63.301 63.200 0.005 0.000 0.918 301 S HN 0.847 nan 8.310 nan 0.000 0.505 302 N N 2.210 120.920 118.700 0.016 0.000 2.420 302 N HA 0.128 4.847 4.740 -0.035 0.000 0.249 302 N C -0.010 175.504 175.510 0.007 0.000 1.033 302 N CA -0.422 52.636 53.050 0.012 0.000 0.944 302 N CB 0.221 38.722 38.487 0.023 0.000 1.113 302 N HN 0.480 nan 8.380 nan 0.000 0.502 303 N N 2.152 120.853 118.700 0.001 0.000 2.280 303 N HA 0.028 4.747 4.740 -0.035 0.000 0.192 303 N C -0.173 175.335 175.510 -0.003 0.000 1.109 303 N CA -0.066 52.984 53.050 -0.001 0.000 0.855 303 N CB 0.596 39.082 38.487 -0.002 0.000 0.974 303 N HN 0.445 nan 8.380 nan 0.000 0.482 304 A N 0.889 123.706 122.820 -0.005 0.000 2.409 304 A HA 0.629 4.928 4.320 -0.035 0.000 0.262 304 A C 0.427 178.007 177.584 -0.007 0.000 1.113 304 A CA -0.460 51.573 52.037 -0.007 0.000 0.790 304 A CB 0.335 19.328 19.000 -0.011 0.000 1.046 304 A HN 0.219 nan 8.150 nan 0.000 0.496 305 A N 4.010 126.826 122.820 -0.006 0.000 2.322 305 A HA 0.670 4.969 4.320 -0.035 0.000 0.269 305 A C -2.243 175.340 177.584 -0.003 0.000 1.094 305 A CA -1.410 50.624 52.037 -0.005 0.000 0.807 305 A CB -0.456 18.542 19.000 -0.004 0.000 1.047 305 A HN 0.673 nan 8.150 nan 0.000 0.487 306 P HA 0.336 nan 4.420 nan 0.000 0.268 306 P C -0.692 176.622 177.300 0.024 0.000 1.208 306 P CA 0.093 63.198 63.100 0.009 0.000 0.777 306 P CB 0.695 32.394 31.700 -0.001 0.000 0.875 307 V N 2.882 122.823 119.914 0.044 0.000 3.147 307 V HA 0.396 4.495 4.120 -0.035 0.000 0.299 307 V C -1.507 174.641 176.094 0.090 0.000 1.302 307 V CA -0.836 61.498 62.300 0.057 0.000 1.015 307 V CB 2.054 33.895 31.823 0.030 0.000 1.086 307 V HN 0.281 nan 8.190 nan 0.000 0.437 308 I N 7.358 127.991 120.570 0.105 0.000 2.287 308 I HA 0.383 4.532 4.170 -0.035 0.000 0.290 308 I C -2.103 174.080 176.117 0.109 0.000 1.069 308 I CA -1.604 59.775 61.300 0.132 0.000 1.237 308 I CB 1.559 39.633 38.000 0.124 0.000 1.418 308 I HN 0.524 nan 8.210 nan 0.000 0.481 309 P HA 0.131 nan 4.420 nan 0.000 0.277 309 P C 0.715 178.084 177.300 0.115 0.000 1.271 309 P CA 0.136 63.262 63.100 0.042 0.000 0.795 309 P CB 0.935 32.559 31.700 -0.127 0.000 1.101 310 G N -0.673 108.152 108.800 0.043 0.000 2.187 310 G HA2 -0.163 3.776 3.960 -0.035 0.000 0.261 310 G HA3 -0.163 3.776 3.960 -0.035 0.000 0.261 310 G C 0.875 175.829 174.900 0.089 0.000 1.000 310 G CA 0.654 45.806 45.100 0.087 0.000 0.718 310 G HN 1.092 nan 8.290 nan 0.000 0.519 311 G N -1.769 107.071 108.800 0.067 0.000 2.195 311 G HA2 -0.211 3.728 3.960 -0.035 0.000 0.246 311 G HA3 -0.211 3.728 3.960 -0.035 0.000 0.246 311 G C 0.537 175.467 174.900 0.050 0.000 0.984 311 G CA 0.497 45.626 45.100 0.049 0.000 0.633 311 G HN 1.281 nan 8.290 nan 0.000 0.525 312 L N 1.330 122.597 121.223 0.073 0.000 2.464 312 L HA 0.609 4.928 4.340 -0.035 0.000 0.264 312 L C 1.332 178.223 176.870 0.036 0.000 1.199 312 L CA 0.530 55.399 54.840 0.048 0.000 0.818 312 L CB 0.959 43.057 42.059 0.064 0.000 1.102 312 L HN 0.498 nan 8.230 nan 0.000 0.473 313 T N -2.581 111.977 114.554 0.006 0.000 2.742 313 T HA 0.183 4.512 4.350 -0.035 0.000 0.282 313 T C 0.640 175.317 174.700 -0.037 0.000 1.025 313 T CA -0.471 61.631 62.100 0.004 0.000 1.020 313 T CB 1.272 70.143 68.868 0.004 0.000 1.317 313 T HN 0.228 nan 8.240 nan 0.000 0.538 314 V N 0.983 120.878 119.914 -0.031 0.000 2.688 314 V HA -0.128 3.970 4.120 -0.035 0.000 0.256 314 V C 1.695 177.703 176.094 -0.143 0.000 1.084 314 V CA 2.430 64.663 62.300 -0.111 0.000 1.103 314 V CB -1.093 30.724 31.823 -0.010 0.000 0.688 314 V HN 0.844 nan 8.190 nan 0.000 0.480 315 D N -0.236 120.115 120.400 -0.082 0.000 2.310 315 D HA -0.108 4.511 4.640 -0.035 0.000 0.212 315 D C 1.424 177.664 176.300 -0.099 0.000 0.965 315 D CA 1.224 55.177 54.000 -0.079 0.000 0.879 315 D CB -0.139 40.633 40.800 -0.048 0.000 0.921 315 D HN 0.576 nan 8.370 nan 0.000 0.510 316 D N 0.126 120.459 120.400 -0.111 0.000 2.339 316 D HA 0.032 4.651 4.640 -0.035 0.000 0.217 316 D C 0.668 176.866 176.300 -0.169 0.000 1.050 316 D CA -0.021 53.907 54.000 -0.120 0.000 0.856 316 D CB 1.206 41.950 40.800 -0.094 0.000 0.922 316 D HN 0.141 nan 8.370 nan 0.000 0.518 317 I N 1.764 122.194 120.570 -0.235 0.000 2.342 317 I HA 0.073 4.222 4.170 -0.035 0.000 0.291 317 I C 0.683 176.634 176.117 -0.276 0.000 1.010 317 I CA -0.208 60.888 61.300 -0.340 0.000 1.308 317 I CB 0.962 38.544 38.000 -0.697 0.000 1.400 317 I HN -0.240 nan 8.210 nan 0.000 0.488 318 E N 5.606 125.671 120.200 -0.226 0.000 1.964 318 E HA 0.182 4.511 4.350 -0.035 0.000 0.264 318 E C -0.425 176.082 176.600 -0.156 0.000 1.120 318 E CA -0.409 55.889 56.400 -0.169 0.000 1.061 318 E CB 0.567 30.177 29.700 -0.150 0.000 1.190 318 E HN 0.311 nan 8.360 nan 0.000 0.459 319 V N 2.222 122.042 119.914 -0.156 0.000 2.555 319 V HA -0.142 3.957 4.120 -0.035 0.000 0.299 319 V C 1.035 177.106 176.094 -0.038 0.000 1.012 319 V CA 0.891 63.147 62.300 -0.074 0.000 1.180 319 V CB 0.618 32.420 31.823 -0.034 0.000 0.887 319 V HN 0.577 nan 8.190 nan 0.000 0.476 320 S N 2.123 117.815 115.700 -0.013 0.000 2.559 320 S HA 0.073 4.522 4.470 -0.035 0.000 0.226 320 S C 0.469 175.072 174.600 0.005 0.000 1.000 320 S CA -0.138 58.047 58.200 -0.026 0.000 0.948 320 S CB 0.536 63.693 63.200 -0.072 0.000 0.870 320 S HN 0.835 nan 8.310 nan 0.000 0.497 321 c N 5.825 124.450 118.600 0.042 0.000 2.203 321 c HA 0.434 4.983 4.570 -0.035 0.000 0.325 321 c C -1.001 173.111 174.090 0.037 0.000 1.156 321 c CA -2.181 54.175 56.329 0.044 0.000 1.597 321 c CB 0.288 42.837 42.510 0.066 0.000 2.148 321 c HN 0.312 nan 8.230 nan 0.000 0.472 322 P HA -0.113 nan 4.420 nan 0.000 0.222 322 P C 1.174 178.484 177.300 0.017 0.000 1.147 322 P CA 1.656 64.765 63.100 0.015 0.000 0.790 322 P CB 0.114 31.818 31.700 0.007 0.000 0.780 323 S N -2.270 113.441 115.700 0.019 0.000 2.503 323 S HA 0.087 4.536 4.470 -0.035 0.000 0.217 323 S C 0.755 175.365 174.600 0.016 0.000 0.999 323 S CA -0.046 58.163 58.200 0.015 0.000 0.914 323 S CB -0.165 63.042 63.200 0.012 0.000 0.782 323 S HN 0.013 nan 8.310 nan 0.000 0.520 324 E N 2.049 122.264 120.200 0.024 0.000 2.234 324 E HA 0.499 4.828 4.350 -0.035 0.000 0.266 324 E C -3.106 173.521 176.600 0.044 0.000 0.877 324 E CA -2.455 53.958 56.400 0.023 0.000 0.758 324 E CB 1.744 31.450 29.700 0.010 0.000 1.170 324 E HN 0.129 nan 8.360 nan 0.000 0.415 325 P HA 0.116 nan 4.420 nan 0.000 0.275 325 P C -0.259 177.101 177.300 0.100 0.000 1.227 325 P CA -0.381 62.763 63.100 0.073 0.000 0.781 325 P CB 0.258 31.987 31.700 0.048 0.000 0.906 326 F N 5.312 125.262 119.950 0.001 0.000 2.629 326 F HA 0.075 4.587 4.527 -0.024 0.000 0.377 326 F C -1.360 174.442 175.800 0.004 0.000 1.101 326 F CA -1.366 56.637 58.000 0.005 0.000 1.301 326 F CB -0.333 38.671 39.000 0.007 0.000 1.062 326 F HN 0.307 nan 8.300 nan 0.000 0.583 327 P HA -0.032 nan 4.420 nan 0.000 0.271 327 P C -1.085 176.092 177.300 -0.206 0.000 1.244 327 P CA -0.235 62.655 63.100 -0.350 0.000 0.793 327 P CB 0.503 31.947 31.700 -0.428 0.000 0.984 328 E N 0.471 120.610 120.200 -0.102 0.000 2.166 328 E HA 0.247 4.576 4.350 -0.035 0.000 0.279 328 E C -0.423 176.160 176.600 -0.029 0.000 1.095 328 E CA 0.151 56.535 56.400 -0.027 0.000 0.888 328 E CB -0.374 29.315 29.700 -0.019 0.000 1.041 328 E HN 0.209 nan 8.360 nan 0.000 0.414 329 I N 2.674 123.263 120.570 0.032 0.000 2.545 329 I HA 0.429 4.578 4.170 -0.035 0.000 0.292 329 I C 0.300 176.457 176.117 0.067 0.000 1.040 329 I CA -1.182 60.147 61.300 0.049 0.000 1.068 329 I CB 1.312 39.381 38.000 0.114 0.000 1.251 329 I HN 0.459 nan 8.210 nan 0.000 0.424 330 A N 4.546 127.393 122.820 0.045 0.000 2.425 330 A HA 0.588 4.887 4.320 -0.035 0.000 0.242 330 A C 0.532 178.148 177.584 0.053 0.000 1.077 330 A CA 0.080 52.141 52.037 0.040 0.000 0.781 330 A CB 0.129 19.144 19.000 0.024 0.000 1.020 330 A HN 0.859 nan 8.150 nan 0.000 0.494 331 T N -1.897 112.684 114.554 0.045 0.000 2.883 331 T HA 0.850 5.179 4.350 -0.035 0.000 0.284 331 T C -0.249 174.470 174.700 0.032 0.000 1.041 331 T CA -0.149 61.980 62.100 0.047 0.000 1.007 331 T CB 1.676 70.572 68.868 0.047 0.000 1.220 331 T HN 1.925 nan 8.240 nan 0.000 0.552 332 A N 0.417 123.256 122.820 0.031 0.000 2.532 332 A HA 0.868 5.167 4.320 -0.035 0.000 0.290 332 A C 0.482 178.078 177.584 0.019 0.000 1.143 332 A CA -0.299 51.749 52.037 0.019 0.000 0.728 332 A CB 1.256 20.262 19.000 0.009 0.000 1.317 332 A HN 1.371 nan 8.150 nan 0.000 0.414 333 S N 0.110 115.817 115.700 0.012 0.000 2.389 333 S HA 0.748 5.197 4.470 -0.035 0.000 0.230 333 S C 1.099 175.706 174.600 0.011 0.000 1.197 333 S CA 0.388 58.595 58.200 0.012 0.000 1.092 333 S CB -0.884 62.321 63.200 0.008 0.000 1.050 333 S HN 2.753 nan 8.310 nan 0.000 0.466 334 G N 1.373 110.177 108.800 0.008 0.000 2.914 334 G HA2 -0.076 3.863 3.960 -0.035 0.000 0.254 334 G HA3 -0.076 3.863 3.960 -0.035 0.000 0.254 334 G C -2.556 172.352 174.900 0.014 0.000 1.449 334 G CA -0.227 44.877 45.100 0.007 0.000 0.925 334 G HN 0.751 nan 8.290 nan 0.000 0.555 335 P HA 0.436 nan 4.420 nan 0.000 0.302 335 P C 0.169 177.494 177.300 0.042 0.000 1.301 335 P CA -0.747 62.369 63.100 0.026 0.000 0.745 335 P CB 0.309 32.023 31.700 0.023 0.000 1.331 336 L N 1.939 123.202 121.223 0.066 0.000 2.319 336 L HA 0.331 4.650 4.340 -0.035 0.000 0.280 336 L C -1.982 174.935 176.870 0.080 0.000 1.099 336 L CA -1.781 53.133 54.840 0.123 0.000 0.828 336 L CB -0.384 41.768 42.059 0.155 0.000 1.150 336 L HN 0.261 nan 8.230 nan 0.000 0.442 337 P HA 0.090 nan 4.420 nan 0.000 0.275 337 P C -1.053 176.244 177.300 -0.005 0.000 1.228 337 P CA -0.453 62.611 63.100 -0.061 0.000 0.786 337 P CB 1.196 32.766 31.700 -0.217 0.000 0.927 338 S N 2.531 118.230 115.700 -0.000 0.000 2.422 338 S HA 0.371 4.820 4.470 -0.035 0.000 0.308 338 S C 0.005 174.611 174.600 0.009 0.000 1.097 338 S CA -0.800 57.419 58.200 0.031 0.000 1.099 338 S CB -0.415 62.804 63.200 0.031 0.000 0.976 338 S HN 0.265 nan 8.310 nan 0.000 0.471 339 L N 4.463 125.705 121.223 0.032 0.000 2.319 339 L HA 0.503 4.822 4.340 -0.035 0.000 0.280 339 L C 0.760 177.648 176.870 0.030 0.000 1.099 339 L CA -0.658 54.193 54.840 0.018 0.000 0.828 339 L CB 0.754 42.841 42.059 0.047 0.000 1.150 339 L HN 0.691 nan 8.230 nan 0.000 0.442 340 A N 6.159 128.988 122.820 0.014 0.000 2.302 340 A HA 0.659 4.957 4.320 -0.035 0.000 0.285 340 A C -2.146 175.451 177.584 0.022 0.000 1.105 340 A CA -1.403 50.647 52.037 0.022 0.000 0.816 340 A CB -0.027 18.980 19.000 0.012 0.000 1.067 340 A HN 0.538 nan 8.150 nan 0.000 0.489 341 P HA 0.208 nan 4.420 nan 0.000 0.267 341 P C -0.091 177.209 177.300 0.000 0.000 1.200 341 P CA 0.244 63.358 63.100 0.024 0.000 0.772 341 P CB 0.480 32.218 31.700 0.064 0.000 0.855 342 A N 5.292 128.091 122.820 -0.035 0.000 2.498 342 A HA 0.335 4.634 4.320 -0.035 0.000 0.239 342 A C -1.481 176.085 177.584 -0.030 0.000 1.068 342 A CA -0.923 51.087 52.037 -0.045 0.000 0.766 342 A CB -1.234 17.717 19.000 -0.081 0.000 1.003 342 A HN 0.484 nan 8.150 nan 0.000 0.497 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 343 P CB 0.000 31.693 31.700 -0.012 0.000 0.726