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 1afs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSISLRVAL NDGNFIPVLG FGTTVPEKVA KDEVIKATKI AIDNGFRHFD DATA SEQUENCE SAYLYEVEEE VGQAIRSKIE DGTVKREDIF YTSKLWSTFH RPELVRTCLE DATA SEQUENCE KTLKSTQLDY VDLYIIHFPM ALQPGDIFFP RDEHGKLLFE TVDICDTWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNC RQLERILNKP GLKYKPVCNQ VECHLYLNQS DATA SEQUENCE KMLDYCKSKD IILVSYCTLG SSRDKTWVDQ KSPVLLDDPV LCAIAKKYKQ DATA SEQUENCE TPALVALRYQ LQRGVVPLIR SFNAKRIKEL TQVFEFQLAS EDMKALDGLN DATA SEQUENCE RNFRYNNAKY FDDHPNHPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 D N 2.819 123.191 120.400 -0.045 0.000 2.536 2 D HA 0.087 4.719 4.640 -0.012 0.000 0.260 2 D C 1.229 177.475 176.300 -0.089 0.000 1.270 2 D CA 0.887 54.854 54.000 -0.056 0.000 0.934 2 D CB 0.705 41.472 40.800 -0.054 0.000 1.129 2 D HN 0.731 nan 8.370 nan 0.000 0.533 3 S N 2.273 117.910 115.700 -0.105 0.000 2.419 3 S HA -0.221 4.242 4.470 -0.012 0.000 0.235 3 S C 1.892 176.388 174.600 -0.173 0.000 1.019 3 S CA 0.591 58.658 58.200 -0.223 0.000 0.982 3 S CB -0.413 62.589 63.200 -0.330 0.000 0.789 3 S HN 0.674 nan 8.310 nan 0.000 0.490 4 I N -0.732 119.815 120.570 -0.037 0.000 3.564 4 I HA 0.220 4.383 4.170 -0.012 0.000 0.294 4 I C 1.598 177.659 176.117 -0.093 0.000 1.289 4 I CA 0.398 61.689 61.300 -0.014 0.000 1.325 4 I CB -0.227 37.648 38.000 -0.208 0.000 1.039 4 I HN 0.059 nan 8.210 nan 0.000 0.474 5 S N 0.958 116.604 115.700 -0.090 0.000 2.503 5 S HA 0.344 4.807 4.470 -0.012 0.000 0.217 5 S C 0.942 175.522 174.600 -0.033 0.000 0.999 5 S CA -0.215 57.956 58.200 -0.048 0.000 0.914 5 S CB -0.188 62.992 63.200 -0.033 0.000 0.782 5 S HN 0.289 nan 8.310 nan 0.000 0.520 6 L N 2.355 123.534 121.223 -0.073 0.000 2.483 6 L HA 0.176 4.509 4.340 -0.012 0.000 0.275 6 L C 0.706 177.558 176.870 -0.029 0.000 1.220 6 L CA 0.208 55.000 54.840 -0.079 0.000 0.833 6 L CB 0.196 42.160 42.059 -0.159 0.000 1.102 6 L HN 0.112 nan 8.230 nan 0.000 0.490 7 R N 1.104 121.602 120.500 -0.002 0.000 2.732 7 R HA 0.683 5.015 4.340 -0.012 0.000 0.278 7 R C -0.974 175.423 176.300 0.161 0.000 0.976 7 R CA -0.854 55.294 56.100 0.079 0.000 0.963 7 R CB 2.193 32.584 30.300 0.151 0.000 1.150 7 R HN 0.493 nan 8.270 nan 0.000 0.478 8 V N -1.447 118.562 119.914 0.159 0.000 2.769 8 V HA 0.800 4.913 4.120 -0.012 0.000 0.312 8 V C 0.127 176.244 176.094 0.039 0.000 1.058 8 V CA -1.156 61.223 62.300 0.132 0.000 0.952 8 V CB 1.636 33.474 31.823 0.024 0.000 1.019 8 V HN 0.889 nan 8.190 nan 0.000 0.445 9 A N 3.742 126.484 122.820 -0.129 0.000 2.401 9 A HA 0.688 5.000 4.320 -0.012 0.000 0.259 9 A C -0.469 176.857 177.584 -0.430 0.000 1.103 9 A CA -0.265 51.353 52.037 -0.697 0.000 0.789 9 A CB 0.218 18.928 19.000 -0.482 0.000 1.035 9 A HN 0.823 nan 8.150 nan 0.000 0.491 10 L N 1.430 122.358 121.223 -0.491 0.000 2.344 10 L HA 0.319 4.652 4.340 -0.012 0.000 0.272 10 L C 1.368 178.114 176.870 -0.207 0.000 1.035 10 L CA -0.112 54.580 54.840 -0.246 0.000 0.807 10 L CB 1.244 43.203 42.059 -0.166 0.000 1.237 10 L HN 0.879 nan 8.230 nan 0.000 0.442 11 N N -0.224 118.409 118.700 -0.112 0.000 2.571 11 N HA -0.132 4.600 4.740 -0.012 0.000 0.189 11 N C 0.319 175.805 175.510 -0.041 0.000 1.154 11 N CA 0.831 53.838 53.050 -0.072 0.000 0.907 11 N CB -0.329 38.134 38.487 -0.040 0.000 0.977 11 N HN 0.605 nan 8.380 nan 0.000 0.449 12 D N -2.487 117.882 120.400 -0.053 0.000 2.395 12 D HA 0.215 4.847 4.640 -0.012 0.000 0.213 12 D C 1.128 177.402 176.300 -0.044 0.000 1.110 12 D CA 0.066 54.051 54.000 -0.026 0.000 0.835 12 D CB -0.296 40.481 40.800 -0.040 0.000 0.965 12 D HN 0.243 nan 8.370 nan 0.000 0.505 13 G N 0.055 108.802 108.800 -0.087 0.000 2.176 13 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.232 13 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.232 13 G C 0.097 174.959 174.900 -0.063 0.000 0.986 13 G CA -0.214 44.851 45.100 -0.059 0.000 0.643 13 G HN 0.394 nan 8.290 nan 0.000 0.522 14 N N -0.320 118.306 118.700 -0.123 0.000 2.458 14 N HA 0.753 5.485 4.740 -0.012 0.000 0.271 14 N C -0.871 174.475 175.510 -0.273 0.000 1.210 14 N CA 0.081 53.120 53.050 -0.018 0.000 0.978 14 N CB 0.739 39.267 38.487 0.069 0.000 1.206 14 N HN 0.053 nan 8.380 nan 0.000 0.536 15 F N 0.403 120.409 119.950 0.094 0.000 2.540 15 F HA 0.529 5.049 4.527 -0.012 0.000 0.317 15 F C 0.201 175.995 175.800 -0.011 0.000 1.104 15 F CA -0.734 57.286 58.000 0.034 0.000 0.913 15 F CB 1.709 40.722 39.000 0.022 0.000 1.170 15 F HN 0.152 nan 8.300 nan 0.000 0.450 16 I N 4.704 125.222 120.570 -0.087 0.000 2.474 16 I HA 0.508 4.671 4.170 -0.012 0.000 0.294 16 I C -2.621 173.328 176.117 -0.280 0.000 1.005 16 I CA -2.766 58.211 61.300 -0.538 0.000 1.113 16 I CB 2.389 39.928 38.000 -0.768 0.000 1.289 16 I HN 0.283 nan 8.210 nan 0.000 0.436 17 P HA -0.029 nan 4.420 nan 0.000 0.268 17 P C 0.551 177.863 177.300 0.020 0.000 1.204 17 P CA 0.077 63.150 63.100 -0.045 0.000 0.768 17 P CB 0.943 32.663 31.700 0.033 0.000 0.842 18 V N 3.961 123.905 119.914 0.049 0.000 2.867 18 V HA -0.092 4.021 4.120 -0.012 0.000 0.260 18 V C 0.638 176.792 176.094 0.100 0.000 1.099 18 V CA 1.621 63.973 62.300 0.087 0.000 1.122 18 V CB -0.527 31.380 31.823 0.142 0.000 0.708 18 V HN 0.309 nan 8.190 nan 0.000 0.490 19 L N 0.060 121.338 121.223 0.092 0.000 2.376 19 L HA 0.787 5.120 4.340 -0.012 0.000 0.275 19 L C 0.170 177.074 176.870 0.056 0.000 0.987 19 L CA 0.262 55.145 54.840 0.071 0.000 0.828 19 L CB 1.247 43.335 42.059 0.047 0.000 1.249 19 L HN 0.035 nan 8.230 nan 0.000 0.409 20 G N 2.800 111.512 108.800 -0.147 0.000 2.410 20 G HA2 0.470 4.422 3.960 -0.012 0.000 0.330 20 G HA3 0.470 4.422 3.960 -0.012 0.000 0.330 20 G C -1.651 173.148 174.900 -0.168 0.000 1.142 20 G CA -0.367 44.417 45.100 -0.526 0.000 0.902 20 G HN 0.424 nan 8.290 nan 0.000 0.491 21 F N 2.026 121.746 119.950 -0.383 0.000 2.375 21 F HA 0.599 5.119 4.527 -0.012 0.000 0.361 21 F C 0.706 176.450 175.800 -0.093 0.000 1.117 21 F CA -0.723 57.090 58.000 -0.313 0.000 1.037 21 F CB 1.238 39.916 39.000 -0.538 0.000 1.192 21 F HN 0.640 nan 8.300 nan 0.000 0.452 22 G N 2.306 110.825 108.800 -0.469 0.000 2.569 22 G HA2 0.380 4.333 3.960 -0.012 0.000 0.249 22 G HA3 0.380 4.333 3.960 -0.012 0.000 0.249 22 G C 0.372 175.173 174.900 -0.164 0.000 1.216 22 G CA 0.065 45.022 45.100 -0.237 0.000 0.845 22 G HN 0.770 nan 8.290 nan 0.000 0.568 23 T N -2.937 111.655 114.554 0.063 0.000 3.111 23 T HA 0.181 4.524 4.350 -0.012 0.000 0.284 23 T C 0.976 175.732 174.700 0.093 0.000 0.983 23 T CA 0.372 62.599 62.100 0.211 0.000 0.900 23 T CB -0.392 68.686 68.868 0.350 0.000 1.132 23 T HN 0.766 nan 8.240 nan 0.000 0.531 24 T N 1.389 115.796 114.554 -0.244 0.000 2.928 24 T HA 0.451 4.793 4.350 -0.012 0.000 0.305 24 T C 0.130 174.748 174.700 -0.137 0.000 1.035 24 T CA -0.485 61.346 62.100 -0.448 0.000 1.145 24 T CB 0.812 69.269 68.868 -0.686 0.000 0.963 24 T HN 0.125 nan 8.240 nan 0.000 0.545 25 V N 5.907 125.801 119.914 -0.033 0.000 2.394 25 V HA 0.343 4.455 4.120 -0.012 0.000 0.282 25 V C -1.873 174.221 176.094 -0.000 0.000 1.031 25 V CA -1.876 60.483 62.300 0.099 0.000 0.881 25 V CB 0.809 32.747 31.823 0.192 0.000 0.982 25 V HN 0.839 nan 8.190 nan 0.000 0.451 26 P HA 0.076 nan 4.420 nan 0.000 0.267 26 P C 0.855 178.169 177.300 0.024 0.000 1.200 26 P CA -0.064 63.025 63.100 -0.018 0.000 0.772 26 P CB 0.761 32.421 31.700 -0.067 0.000 0.855 27 E N 2.259 122.479 120.200 0.033 0.000 2.108 27 E HA -0.271 4.072 4.350 -0.012 0.000 0.203 27 E C 1.107 177.726 176.600 0.031 0.000 1.022 27 E CA 1.903 58.325 56.400 0.035 0.000 0.823 27 E CB -0.139 29.584 29.700 0.038 0.000 0.744 27 E HN 0.204 nan 8.360 nan 0.000 0.456 28 K N -0.436 119.979 120.400 0.025 0.000 2.404 28 K HA 0.169 4.481 4.320 -0.012 0.000 0.194 28 K C -0.332 176.292 176.600 0.039 0.000 1.023 28 K CA -0.026 56.277 56.287 0.027 0.000 1.094 28 K CB 0.412 32.922 32.500 0.017 0.000 0.841 28 K HN 0.021 nan 8.250 nan 0.000 0.523 29 V N 1.623 121.570 119.914 0.055 0.000 2.644 29 V HA 0.321 4.434 4.120 -0.012 0.000 0.295 29 V C 0.327 176.476 176.094 0.092 0.000 1.053 29 V CA -1.176 61.178 62.300 0.089 0.000 0.987 29 V CB 1.384 33.292 31.823 0.142 0.000 1.006 29 V HN 0.171 nan 8.190 nan 0.000 0.472 30 A N 3.463 126.333 122.820 0.083 0.000 2.450 30 A HA 0.289 4.602 4.320 -0.012 0.000 0.255 30 A C 1.161 178.782 177.584 0.062 0.000 1.096 30 A CA -0.236 51.836 52.037 0.058 0.000 0.778 30 A CB 0.001 19.023 19.000 0.037 0.000 1.031 30 A HN 0.946 nan 8.150 nan 0.000 0.494 31 K N 0.956 121.385 120.400 0.049 0.000 2.281 31 K HA -0.156 4.157 4.320 -0.012 0.000 0.203 31 K C 0.923 177.523 176.600 0.000 0.000 1.046 31 K CA 1.704 58.017 56.287 0.042 0.000 0.938 31 K CB 0.017 32.541 32.500 0.039 0.000 0.737 31 K HN 0.911 nan 8.250 nan 0.000 0.458 32 D N 0.273 120.664 120.400 -0.014 0.000 2.347 32 D HA -0.136 4.497 4.640 -0.012 0.000 0.215 32 D C 1.095 177.339 176.300 -0.093 0.000 0.976 32 D CA 0.524 54.498 54.000 -0.043 0.000 0.884 32 D CB 0.094 40.877 40.800 -0.029 0.000 0.915 32 D HN 0.116 nan 8.370 nan 0.000 0.526 33 E N 0.932 121.067 120.200 -0.108 0.000 2.204 33 E HA -0.075 4.268 4.350 -0.012 0.000 0.194 33 E C 2.177 178.455 176.600 -0.536 0.000 0.989 33 E CA 0.175 56.441 56.400 -0.223 0.000 0.824 33 E CB -0.096 29.543 29.700 -0.101 0.000 0.756 33 E HN 0.208 nan 8.360 nan 0.000 0.477 34 V N 0.916 120.549 119.914 -0.469 0.000 2.809 34 V HA -0.141 3.971 4.120 -0.012 0.000 0.256 34 V C 1.949 177.894 176.094 -0.247 0.000 1.080 34 V CA 0.780 62.785 62.300 -0.491 0.000 1.102 34 V CB -0.182 31.579 31.823 -0.103 0.000 0.705 34 V HN 0.164 nan 8.190 nan 0.000 0.475 35 I N -0.598 119.864 120.570 -0.180 0.000 2.333 35 I HA -0.155 4.008 4.170 -0.012 0.000 0.246 35 I C 2.472 178.501 176.117 -0.145 0.000 1.106 35 I CA 1.085 62.307 61.300 -0.130 0.000 1.411 35 I CB -0.377 37.566 38.000 -0.094 0.000 1.082 35 I HN 0.207 nan 8.210 nan 0.000 0.420 36 K N 1.567 121.870 120.400 -0.162 0.000 1.991 36 K HA -0.139 4.173 4.320 -0.012 0.000 0.212 36 K C 2.259 178.772 176.600 -0.145 0.000 1.049 36 K CA 1.881 58.088 56.287 -0.134 0.000 0.932 36 K CB -0.730 31.696 32.500 -0.123 0.000 0.717 36 K HN 0.281 nan 8.250 nan 0.000 0.441 37 A N 0.295 122.987 122.820 -0.213 0.000 1.917 37 A HA -0.224 4.088 4.320 -0.012 0.000 0.219 37 A C 2.289 179.759 177.584 -0.191 0.000 1.182 37 A CA 2.442 54.395 52.037 -0.140 0.000 0.633 37 A CB -1.219 17.694 19.000 -0.144 0.000 0.819 37 A HN 0.376 nan 8.150 nan 0.000 0.448 38 T N -0.170 114.286 114.554 -0.163 0.000 2.746 38 T HA -0.114 4.229 4.350 -0.012 0.000 0.267 38 T C 1.917 176.488 174.700 -0.216 0.000 1.039 38 T CA 1.624 63.597 62.100 -0.213 0.000 1.142 38 T CB -0.180 68.570 68.868 -0.195 0.000 0.866 38 T HN 0.546 nan 8.240 nan 0.000 0.444 39 K N 0.587 120.891 120.400 -0.159 0.000 2.057 39 K HA 0.033 4.346 4.320 -0.012 0.000 0.207 39 K C 2.208 178.769 176.600 -0.065 0.000 1.049 39 K CA 1.088 57.312 56.287 -0.106 0.000 0.931 39 K CB -0.312 32.137 32.500 -0.084 0.000 0.714 39 K HN 0.361 nan 8.250 nan 0.000 0.440 40 I N 0.998 121.520 120.570 -0.079 0.000 2.315 40 I HA -0.233 3.929 4.170 -0.012 0.000 0.248 40 I C 2.531 178.632 176.117 -0.027 0.000 1.117 40 I CA 0.892 62.168 61.300 -0.040 0.000 1.404 40 I CB -0.380 37.600 38.000 -0.033 0.000 1.071 40 I HN 0.110 nan 8.210 nan 0.000 0.419 41 A N 1.137 123.862 122.820 -0.158 0.000 1.902 41 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 41 A C 2.308 180.026 177.584 0.223 0.000 1.181 41 A CA 1.439 53.383 52.037 -0.155 0.000 0.623 41 A CB -0.762 17.717 19.000 -0.867 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 I N -0.133 120.552 120.570 0.191 0.000 2.226 42 I HA -0.226 3.936 4.170 -0.012 0.000 0.245 42 I C 1.684 177.890 176.117 0.148 0.000 1.100 42 I CA 1.418 62.859 61.300 0.234 0.000 1.374 42 I CB -0.426 37.646 38.000 0.120 0.000 1.057 42 I HN 0.238 nan 8.210 nan 0.000 0.413 43 D N 0.719 121.174 120.400 0.091 0.000 2.218 43 D HA -0.138 4.495 4.640 -0.012 0.000 0.204 43 D C 1.564 177.917 176.300 0.089 0.000 0.976 43 D CA 1.029 55.071 54.000 0.070 0.000 0.853 43 D CB -0.362 40.464 40.800 0.043 0.000 0.939 43 D HN 0.378 nan 8.370 nan 0.000 0.481 44 N N -0.405 118.377 118.700 0.137 0.000 2.398 44 N HA 0.064 4.797 4.740 -0.012 0.000 0.188 44 N C 1.078 176.641 175.510 0.088 0.000 1.122 44 N CA 0.672 53.809 53.050 0.145 0.000 0.866 44 N CB 1.374 39.995 38.487 0.224 0.000 0.970 44 N HN 0.208 nan 8.380 nan 0.000 0.462 45 G N 0.694 109.550 108.800 0.093 0.000 2.163 45 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.213 45 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.213 45 G C -0.178 174.688 174.900 -0.056 0.000 0.991 45 G CA -0.592 44.508 45.100 -0.000 0.000 0.653 45 G HN 0.201 nan 8.290 nan 0.000 0.518 46 F N 0.959 120.937 119.950 0.046 0.000 2.467 46 F HA 0.597 5.117 4.527 -0.012 0.000 0.362 46 F C 1.628 177.449 175.800 0.036 0.000 1.090 46 F CA -0.262 57.722 58.000 -0.026 0.000 1.202 46 F CB 1.009 39.916 39.000 -0.155 0.000 1.113 46 F HN -0.116 nan 8.300 nan 0.000 0.541 47 R N 1.100 121.685 120.500 0.142 0.000 2.509 47 R HA 0.065 4.398 4.340 -0.012 0.000 0.297 47 R C -0.454 176.013 176.300 0.279 0.000 0.951 47 R CA -0.079 56.177 56.100 0.260 0.000 1.103 47 R CB -0.145 30.278 30.300 0.205 0.000 1.283 47 R HN 0.684 nan 8.270 nan 0.000 0.534 48 H N -0.280 118.732 119.070 -0.098 0.000 2.587 48 H HA 0.406 4.955 4.556 -0.013 0.000 0.325 48 H C -1.288 173.860 175.328 -0.301 0.000 1.012 48 H CA -0.535 55.506 56.048 -0.012 0.000 1.213 48 H CB 0.535 30.265 29.762 -0.052 0.000 1.431 48 H HN -0.228 nan 8.280 nan 0.000 0.492 49 F N 3.351 123.651 119.950 0.584 0.000 2.467 49 F HA 0.157 4.676 4.527 -0.013 0.000 0.336 49 F C -0.093 175.849 175.800 0.237 0.000 1.123 49 F CA -0.856 57.379 58.000 0.390 0.000 0.964 49 F CB 1.739 40.978 39.000 0.398 0.000 1.136 49 F HN 0.593 nan 8.300 nan 0.000 0.447 50 D N 1.974 122.517 120.400 0.239 0.000 2.303 50 D HA 0.546 5.178 4.640 -0.012 0.000 0.236 50 D C -0.552 175.814 176.300 0.110 0.000 1.068 50 D CA 0.151 54.217 54.000 0.109 0.000 0.830 50 D CB 1.222 42.063 40.800 0.068 0.000 1.109 50 D HN 0.436 nan 8.370 nan 0.000 0.496 51 S N 1.966 117.626 115.700 -0.067 0.000 2.998 51 S HA 0.983 5.445 4.470 -0.012 0.000 0.323 51 S C -1.628 172.740 174.600 -0.386 0.000 1.141 51 S CA -0.137 58.063 58.200 -0.000 0.000 0.873 51 S CB 1.177 64.435 63.200 0.096 0.000 1.315 51 S HN 0.761 nan 8.310 nan 0.000 0.637 52 A N -0.303 122.202 122.820 -0.523 0.000 2.567 52 A HA 0.533 4.846 4.320 -0.012 0.000 0.291 52 A C -0.665 176.771 177.584 -0.246 0.000 1.048 52 A CA -0.410 51.270 52.037 -0.596 0.000 0.661 52 A CB -0.343 17.879 19.000 -1.296 0.000 1.288 52 A HN 0.951 nan 8.150 nan 0.000 0.424 53 Y N 1.084 121.306 120.300 -0.131 0.000 2.163 53 Y HA -0.092 4.451 4.550 -0.011 0.000 0.288 53 Y C 1.894 177.727 175.900 -0.113 0.000 1.136 53 Y CA 2.778 60.885 58.100 0.010 0.000 1.147 53 Y CB -0.080 38.473 38.460 0.154 0.000 0.987 53 Y HN 0.675 nan 8.280 nan 0.000 0.509 54 L N -0.510 120.529 121.223 -0.307 0.000 2.129 54 L HA -0.278 4.055 4.340 -0.012 0.000 0.212 54 L C 1.848 178.401 176.870 -0.528 0.000 1.087 54 L CA 1.789 56.058 54.840 -0.952 0.000 0.757 54 L CB -1.041 40.398 42.059 -1.034 0.000 0.896 54 L HN 0.278 nan 8.230 nan 0.000 0.434 55 Y N 0.606 120.727 120.300 -0.299 0.000 2.483 55 Y HA -0.100 4.443 4.550 -0.011 0.000 0.291 55 Y C 1.407 177.232 175.900 -0.125 0.000 1.143 55 Y CA 0.291 58.281 58.100 -0.182 0.000 1.289 55 Y CB -1.006 37.410 38.460 -0.074 0.000 0.983 55 Y HN 0.396 nan 8.280 nan 0.000 0.556 56 E N -0.978 119.220 120.200 -0.002 0.000 2.539 56 E HA -0.190 4.152 4.350 -0.012 0.000 0.253 56 E C 0.408 177.041 176.600 0.054 0.000 1.145 56 E CA 0.637 57.043 56.400 0.009 0.000 0.738 56 E CB -1.759 27.966 29.700 0.042 0.000 1.308 56 E HN 0.409 nan 8.360 nan 0.000 0.409 57 V N -4.242 115.731 119.914 0.098 0.000 3.276 57 V HA 0.159 4.272 4.120 -0.012 0.000 0.319 57 V C 1.313 177.476 176.094 0.115 0.000 1.476 57 V CA -0.003 62.361 62.300 0.106 0.000 1.097 57 V CB 0.575 32.482 31.823 0.140 0.000 0.988 57 V HN 0.122 nan 8.190 nan 0.000 0.473 58 E N 1.411 121.680 120.200 0.115 0.000 2.265 58 E HA -0.207 4.136 4.350 -0.012 0.000 0.196 58 E C 1.673 178.301 176.600 0.047 0.000 0.996 58 E CA 1.741 58.220 56.400 0.132 0.000 0.832 58 E CB 0.138 29.932 29.700 0.156 0.000 0.756 58 E HN 0.787 nan 8.360 nan 0.000 0.491 59 E N 0.966 121.182 120.200 0.027 0.000 2.072 59 E HA -0.151 4.192 4.350 -0.012 0.000 0.190 59 E C 1.773 178.364 176.600 -0.015 0.000 0.982 59 E CA 0.885 57.282 56.400 -0.005 0.000 0.803 59 E CB -0.083 29.617 29.700 0.000 0.000 0.755 59 E HN 0.150 nan 8.360 nan 0.000 0.453 60 E N 0.243 120.446 120.200 0.005 0.000 2.072 60 E HA -0.079 4.263 4.350 -0.012 0.000 0.190 60 E C 2.089 178.676 176.600 -0.022 0.000 0.982 60 E CA 0.796 57.191 56.400 -0.008 0.000 0.803 60 E CB -0.225 29.478 29.700 0.005 0.000 0.755 60 E HN 0.062 nan 8.360 nan 0.000 0.453 61 V N 0.412 120.335 119.914 0.016 0.000 2.358 61 V HA -0.164 3.949 4.120 -0.012 0.000 0.246 61 V C 2.261 178.302 176.094 -0.089 0.000 1.047 61 V CA 1.937 64.244 62.300 0.011 0.000 1.035 61 V CB -1.108 30.819 31.823 0.174 0.000 0.658 61 V HN 0.420 nan 8.190 nan 0.000 0.452 62 G N -1.253 107.477 108.800 -0.116 0.000 2.432 62 G HA2 -0.309 3.643 3.960 -0.012 0.000 0.219 62 G HA3 -0.309 3.643 3.960 -0.012 0.000 0.219 62 G C 1.538 176.345 174.900 -0.156 0.000 1.135 62 G CA 0.943 45.920 45.100 -0.204 0.000 0.767 62 G HN 0.539 nan 8.290 nan 0.000 0.550 63 Q N -0.035 119.699 119.800 -0.111 0.000 2.049 63 Q HA 0.058 4.391 4.340 -0.012 0.000 0.198 63 Q C 2.844 178.781 176.000 -0.104 0.000 0.971 63 Q CA 1.300 57.047 55.803 -0.093 0.000 0.833 63 Q CB -0.256 28.441 28.738 -0.068 0.000 0.896 63 Q HN 0.395 nan 8.270 nan 0.000 0.434 64 A N 0.766 123.514 122.820 -0.119 0.000 1.902 64 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 64 A C 1.981 179.463 177.584 -0.171 0.000 1.181 64 A CA 1.181 53.134 52.037 -0.140 0.000 0.623 64 A CB -0.619 18.284 19.000 -0.162 0.000 0.818 64 A HN 0.463 nan 8.150 nan 0.000 0.443 65 I N -0.879 119.565 120.570 -0.211 0.000 2.142 65 I HA -0.264 3.899 4.170 -0.012 0.000 0.240 65 I C 2.757 178.790 176.117 -0.141 0.000 1.078 65 I CA 1.410 62.580 61.300 -0.216 0.000 1.343 65 I CB -0.353 37.499 38.000 -0.247 0.000 1.046 65 I HN 0.292 nan 8.210 nan 0.000 0.405 66 R N 0.619 121.040 120.500 -0.132 0.000 2.120 66 R HA -0.144 4.189 4.340 -0.012 0.000 0.234 66 R C 2.522 178.777 176.300 -0.075 0.000 1.123 66 R CA 1.698 57.739 56.100 -0.099 0.000 0.975 66 R CB -0.461 29.780 30.300 -0.100 0.000 0.866 66 R HN 0.488 nan 8.270 nan 0.000 0.446 67 S N 0.893 116.547 115.700 -0.077 0.000 2.382 67 S HA -0.090 4.372 4.470 -0.012 0.000 0.228 67 S C 1.765 176.335 174.600 -0.050 0.000 1.027 67 S CA 0.822 58.987 58.200 -0.059 0.000 0.991 67 S CB 0.028 63.191 63.200 -0.061 0.000 0.823 67 S HN 0.100 nan 8.310 nan 0.000 0.469 68 K N 0.945 121.310 120.400 -0.058 0.000 2.296 68 K HA 0.292 4.605 4.320 -0.012 0.000 0.200 68 K C 1.934 178.519 176.600 -0.025 0.000 1.048 68 K CA 0.556 56.820 56.287 -0.039 0.000 0.966 68 K CB -0.369 32.105 32.500 -0.044 0.000 0.754 68 K HN 0.518 nan 8.250 nan 0.000 0.466 69 I N 0.324 120.873 120.570 -0.034 0.000 2.400 69 I HA -0.171 3.992 4.170 -0.012 0.000 0.248 69 I C 2.247 178.352 176.117 -0.021 0.000 1.109 69 I CA 0.701 61.987 61.300 -0.023 0.000 1.425 69 I CB -0.006 37.973 38.000 -0.035 0.000 1.094 69 I HN 0.031 nan 8.210 nan 0.000 0.425 70 E N 1.719 121.902 120.200 -0.029 0.000 2.038 70 E HA -0.262 4.080 4.350 -0.012 0.000 0.195 70 E C 1.315 177.905 176.600 -0.018 0.000 1.000 70 E CA 1.764 58.149 56.400 -0.024 0.000 0.803 70 E CB -0.283 29.399 29.700 -0.030 0.000 0.750 70 E HN 0.543 nan 8.360 nan 0.000 0.448 71 D N -1.244 119.146 120.400 -0.018 0.000 2.332 71 D HA 0.059 4.691 4.640 -0.012 0.000 0.244 71 D C 1.034 177.330 176.300 -0.007 0.000 1.136 71 D CA 0.810 54.802 54.000 -0.012 0.000 0.884 71 D CB -0.485 40.307 40.800 -0.014 0.000 0.906 71 D HN 0.296 nan 8.370 nan 0.000 0.520 72 G N -0.584 108.212 108.800 -0.005 0.000 2.168 72 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.257 72 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.257 72 G C 1.077 175.981 174.900 0.006 0.000 0.997 72 G CA 0.826 45.926 45.100 0.001 0.000 0.708 72 G HN 0.399 nan 8.290 nan 0.000 0.520 73 T N -1.103 113.455 114.554 0.007 0.000 2.904 73 T HA 0.307 4.649 4.350 -0.012 0.000 0.267 73 T C 1.283 175.999 174.700 0.027 0.000 1.059 73 T CA 1.766 63.875 62.100 0.016 0.000 1.137 73 T CB 0.023 68.900 68.868 0.015 0.000 0.879 73 T HN 1.572 nan 8.240 nan 0.000 0.467 74 V N -2.341 117.589 119.914 0.027 0.000 3.202 74 V HA 0.688 4.800 4.120 -0.012 0.000 0.306 74 V C -1.761 174.352 176.094 0.032 0.000 1.283 74 V CA -1.555 60.769 62.300 0.041 0.000 1.065 74 V CB 2.541 34.404 31.823 0.066 0.000 1.079 74 V HN -0.072 nan 8.190 nan 0.000 0.448 75 K N 0.080 120.506 120.400 0.043 0.000 2.295 75 K HA 0.592 4.904 4.320 -0.012 0.000 0.239 75 K C 0.631 177.260 176.600 0.049 0.000 0.991 75 K CA -1.069 55.240 56.287 0.037 0.000 0.845 75 K CB 1.995 34.519 32.500 0.040 0.000 1.197 75 K HN 0.562 nan 8.250 nan 0.000 0.441 76 R N 1.474 121.996 120.500 0.037 0.000 2.103 76 R HA -0.195 4.137 4.340 -0.012 0.000 0.242 76 R C 1.163 177.518 176.300 0.091 0.000 1.142 76 R CA 1.976 58.094 56.100 0.031 0.000 0.960 76 R CB -0.065 30.245 30.300 0.016 0.000 0.858 76 R HN 0.625 nan 8.270 nan 0.000 0.439 77 E N 0.290 120.559 120.200 0.115 0.000 2.209 77 E HA -0.155 4.188 4.350 -0.012 0.000 0.196 77 E C 1.447 178.132 176.600 0.143 0.000 0.993 77 E CA 1.230 57.714 56.400 0.140 0.000 0.819 77 E CB -0.161 29.601 29.700 0.104 0.000 0.745 77 E HN 0.331 nan 8.360 nan 0.000 0.477 78 D N -0.269 120.206 120.400 0.124 0.000 2.269 78 D HA -0.047 4.585 4.640 -0.012 0.000 0.208 78 D C 0.309 176.730 176.300 0.202 0.000 0.963 78 D CA 0.539 54.622 54.000 0.139 0.000 0.864 78 D CB 0.235 41.100 40.800 0.109 0.000 0.936 78 D HN 0.129 nan 8.370 nan 0.000 0.505 79 I N 0.752 121.451 120.570 0.214 0.000 2.385 79 I HA 0.188 4.350 4.170 -0.012 0.000 0.294 79 I C -0.312 176.009 176.117 0.340 0.000 0.988 79 I CA -0.760 60.723 61.300 0.305 0.000 1.265 79 I CB 0.851 38.993 38.000 0.237 0.000 1.388 79 I HN -0.226 nan 8.210 nan 0.000 0.480 80 F N 7.919 128.034 119.950 0.275 0.000 2.382 80 F HA 0.350 4.870 4.527 -0.012 0.000 0.361 80 F C -0.921 175.062 175.800 0.306 0.000 1.109 80 F CA -0.776 57.347 58.000 0.205 0.000 1.031 80 F CB 0.718 39.757 39.000 0.065 0.000 1.234 80 F HN 0.337 nan 8.300 nan 0.000 0.445 81 Y N 4.875 125.212 120.300 0.061 0.000 2.331 81 Y HA 0.531 5.073 4.550 -0.013 0.000 0.338 81 Y C -0.440 175.507 175.900 0.079 0.000 0.992 81 Y CA -0.395 57.805 58.100 0.167 0.000 1.121 81 Y CB 1.226 39.716 38.460 0.050 0.000 1.184 81 Y HN 0.523 nan 8.280 nan 0.000 0.469 82 T N 4.696 119.076 114.554 -0.291 0.000 2.823 82 T HA 0.512 4.854 4.350 -0.012 0.000 0.279 82 T C -0.913 173.545 174.700 -0.403 0.000 0.998 82 T CA -0.610 61.390 62.100 -0.166 0.000 0.994 82 T CB 1.371 70.305 68.868 0.110 0.000 0.960 82 T HN 0.584 nan 8.240 nan 0.000 0.448 83 S N 1.725 117.357 115.700 -0.113 0.000 2.667 83 S HA 0.732 5.195 4.470 -0.012 0.000 0.292 83 S C -1.633 172.915 174.600 -0.085 0.000 1.126 83 S CA -0.908 57.270 58.200 -0.036 0.000 0.881 83 S CB 1.039 64.392 63.200 0.254 0.000 1.132 83 S HN 0.623 nan 8.310 nan 0.000 0.492 84 K N 1.707 122.018 120.400 -0.149 0.000 2.422 84 K HA 0.439 4.752 4.320 -0.012 0.000 0.251 84 K C -1.299 175.221 176.600 -0.134 0.000 0.933 84 K CA -0.838 55.263 56.287 -0.312 0.000 0.798 84 K CB 1.770 34.026 32.500 -0.406 0.000 1.238 84 K HN 0.494 nan 8.250 nan 0.000 0.428 85 L N 3.600 124.641 121.223 -0.304 0.000 2.360 85 L HA 0.214 4.547 4.340 -0.012 0.000 0.276 85 L C -0.273 176.816 176.870 0.364 0.000 1.121 85 L CA -0.235 54.606 54.840 0.003 0.000 0.845 85 L CB 0.300 42.282 42.059 -0.127 0.000 1.143 85 L HN 0.752 nan 8.230 nan 0.000 0.452 86 W N 4.720 126.173 121.300 0.254 0.000 2.237 86 W HA 0.047 4.699 4.660 -0.013 0.000 0.335 86 W C 0.945 177.732 176.519 0.447 0.000 1.230 86 W CA -0.661 56.920 57.345 0.394 0.000 1.253 86 W CB 1.348 31.126 29.460 0.530 0.000 1.129 86 W HN 0.671 nan 8.180 nan 0.000 0.590 87 S N 1.440 116.429 115.700 -1.185 0.000 2.420 87 S HA -0.242 4.221 4.470 -0.012 0.000 0.237 87 S C 1.749 176.025 174.600 -0.539 0.000 1.023 87 S CA 2.271 59.844 58.200 -1.045 0.000 0.991 87 S CB -0.380 62.093 63.200 -1.211 0.000 0.792 87 S HN 0.702 nan 8.310 nan 0.000 0.488 88 T N -1.411 112.928 114.554 -0.358 0.000 3.118 88 T HA 0.112 4.455 4.350 -0.012 0.000 0.260 88 T C 0.713 175.264 174.700 -0.249 0.000 1.139 88 T CA 0.477 62.464 62.100 -0.188 0.000 1.085 88 T CB -0.421 68.395 68.868 -0.086 0.000 0.934 88 T HN 0.347 nan 8.240 nan 0.000 0.518 89 F N 0.393 120.390 119.950 0.077 0.000 2.772 89 F HA 0.431 4.965 4.527 0.012 0.000 0.302 89 F C 1.743 177.639 175.800 0.160 0.000 1.136 89 F CA -1.045 57.016 58.000 0.102 0.000 1.322 89 F CB -0.286 38.753 39.000 0.065 0.000 0.967 89 F HN 0.282 nan 8.300 nan 0.000 0.513 90 H N -0.200 118.928 119.070 0.097 0.000 2.524 90 H HA 0.096 4.642 4.556 -0.016 0.000 0.282 90 H C 0.875 176.250 175.328 0.079 0.000 1.016 90 H CA 0.183 56.279 56.048 0.080 0.000 1.270 90 H CB 0.365 30.146 29.762 0.032 0.000 1.394 90 H HN 0.087 nan 8.280 nan 0.000 0.568 91 R N 1.412 122.011 120.500 0.166 0.000 2.449 91 R HA -0.031 4.302 4.340 -0.012 0.000 0.296 91 R C -1.745 174.611 176.300 0.093 0.000 1.047 91 R CA -1.411 54.752 56.100 0.104 0.000 1.018 91 R CB 0.405 30.746 30.300 0.068 0.000 0.962 91 R HN 0.143 nan 8.270 nan 0.000 0.428 92 P HA -0.308 nan 4.420 nan 0.000 0.219 92 P C 0.886 178.218 177.300 0.054 0.000 1.158 92 P CA 1.519 64.651 63.100 0.053 0.000 0.895 92 P CB 0.154 31.880 31.700 0.044 0.000 0.792 93 E N -0.539 119.694 120.200 0.056 0.000 2.482 93 E HA -0.081 4.262 4.350 -0.012 0.000 0.196 93 E C 1.594 178.242 176.600 0.081 0.000 1.047 93 E CA 0.860 57.292 56.400 0.054 0.000 0.869 93 E CB -0.830 28.896 29.700 0.043 0.000 0.836 93 E HN 0.332 nan 8.360 nan 0.000 0.520 94 L N 0.304 121.598 121.223 0.119 0.000 2.556 94 L HA 0.071 4.404 4.340 -0.012 0.000 0.226 94 L C 2.324 179.345 176.870 0.251 0.000 1.089 94 L CA -0.076 54.893 54.840 0.216 0.000 0.864 94 L CB 0.164 42.362 42.059 0.232 0.000 1.067 94 L HN -0.111 nan 8.230 nan 0.000 0.477 95 V N 0.610 120.621 119.914 0.161 0.000 2.252 95 V HA -0.363 3.749 4.120 -0.012 0.000 0.249 95 V C 2.651 178.775 176.094 0.050 0.000 1.056 95 V CA 2.299 64.673 62.300 0.124 0.000 1.022 95 V CB -0.597 31.272 31.823 0.077 0.000 0.641 95 V HN 0.488 nan 8.190 nan 0.000 0.445 96 R N -0.585 119.921 120.500 0.011 0.000 2.189 96 R HA -0.130 4.203 4.340 -0.012 0.000 0.223 96 R C 2.219 178.477 176.300 -0.071 0.000 1.092 96 R CA 1.650 57.718 56.100 -0.054 0.000 0.989 96 R CB -0.279 29.996 30.300 -0.042 0.000 0.876 96 R HN 0.579 nan 8.270 nan 0.000 0.457 97 T N -0.373 114.172 114.554 -0.015 0.000 2.777 97 T HA -0.170 4.172 4.350 -0.012 0.000 0.266 97 T C 1.865 176.450 174.700 -0.192 0.000 1.040 97 T CA 1.259 63.350 62.100 -0.015 0.000 1.141 97 T CB -0.415 68.537 68.868 0.140 0.000 0.868 97 T HN 0.392 nan 8.240 nan 0.000 0.444 98 C N 1.145 120.199 119.300 -0.410 0.000 2.432 98 C HA 0.034 4.486 4.460 -0.012 0.000 0.277 98 C C 2.578 177.336 174.990 -0.386 0.000 1.249 98 C CA 0.496 59.006 59.018 -0.846 0.000 1.725 98 C CB -1.344 25.808 27.740 -0.980 0.000 2.028 98 C HN 0.500 nan 8.230 nan 0.000 0.477 99 L N 1.366 122.421 121.223 -0.280 0.000 2.046 99 L HA -0.094 4.238 4.340 -0.012 0.000 0.208 99 L C 2.351 179.083 176.870 -0.232 0.000 1.077 99 L CA 2.066 56.669 54.840 -0.394 0.000 0.747 99 L CB -1.046 40.622 42.059 -0.652 0.000 0.896 99 L HN 0.415 nan 8.230 nan 0.000 0.432 100 E N -0.730 119.369 120.200 -0.169 0.000 2.268 100 E HA -0.213 4.130 4.350 -0.012 0.000 0.195 100 E C 2.014 178.580 176.600 -0.055 0.000 0.995 100 E CA 0.913 57.253 56.400 -0.099 0.000 0.836 100 E CB 0.006 29.665 29.700 -0.068 0.000 0.763 100 E HN 0.543 nan 8.360 nan 0.000 0.491 101 K N -0.099 120.272 120.400 -0.048 0.000 2.116 101 K HA -0.029 4.284 4.320 -0.012 0.000 0.203 101 K C 2.210 178.855 176.600 0.075 0.000 1.052 101 K CA 1.156 57.467 56.287 0.041 0.000 0.952 101 K CB 0.026 32.590 32.500 0.108 0.000 0.729 101 K HN -0.027 nan 8.250 nan 0.000 0.446 102 T N 1.985 116.579 114.554 0.068 0.000 2.708 102 T HA -0.072 4.270 4.350 -0.012 0.000 0.266 102 T C 1.812 176.519 174.700 0.011 0.000 1.037 102 T CA 1.016 63.176 62.100 0.099 0.000 1.146 102 T CB -0.155 68.792 68.868 0.132 0.000 0.865 102 T HN 0.089 nan 8.240 nan 0.000 0.435 103 L N 0.538 121.736 121.223 -0.042 0.000 2.046 103 L HA -0.094 4.239 4.340 -0.012 0.000 0.208 103 L C 2.864 179.696 176.870 -0.064 0.000 1.077 103 L CA 1.131 55.926 54.840 -0.076 0.000 0.747 103 L CB -0.460 41.549 42.059 -0.083 0.000 0.896 103 L HN 0.086 nan 8.230 nan 0.000 0.432 104 K N 0.001 120.381 120.400 -0.035 0.000 2.057 104 K HA -0.100 4.213 4.320 -0.012 0.000 0.206 104 K C 2.273 178.858 176.600 -0.025 0.000 1.050 104 K CA 1.493 57.765 56.287 -0.024 0.000 0.935 104 K CB -0.100 32.399 32.500 -0.002 0.000 0.715 104 K HN 0.188 nan 8.250 nan 0.000 0.439 105 S N 0.144 115.839 115.700 -0.008 0.000 2.348 105 S HA -0.124 4.339 4.470 -0.012 0.000 0.221 105 S C 1.982 176.551 174.600 -0.051 0.000 1.033 105 S CA 2.118 60.313 58.200 -0.009 0.000 1.010 105 S CB -0.456 62.761 63.200 0.028 0.000 0.891 105 S HN 0.644 nan 8.310 nan 0.000 0.442 106 T N -0.937 113.561 114.554 -0.092 0.000 2.951 106 T HA 0.026 4.368 4.350 -0.012 0.000 0.268 106 T C 0.730 175.317 174.700 -0.188 0.000 1.073 106 T CA 0.966 62.953 62.100 -0.188 0.000 1.134 106 T CB -0.432 68.220 68.868 -0.360 0.000 0.884 106 T HN 0.426 nan 8.240 nan 0.000 0.479 107 Q N 0.199 119.912 119.800 -0.145 0.000 2.489 107 Q HA -0.106 4.227 4.340 -0.012 0.000 0.259 107 Q C -0.729 175.173 176.000 -0.163 0.000 0.934 107 Q CA 0.228 55.955 55.803 -0.126 0.000 1.131 107 Q CB -1.997 26.681 28.738 -0.101 0.000 1.472 107 Q HN 0.622 nan 8.270 nan 0.000 0.560 108 L N -0.127 120.959 121.223 -0.227 0.000 2.375 108 L HA 0.267 4.599 4.340 -0.012 0.000 0.268 108 L C 1.261 177.993 176.870 -0.230 0.000 1.058 108 L CA -0.532 54.132 54.840 -0.293 0.000 0.803 108 L CB 0.587 42.383 42.059 -0.438 0.000 1.212 108 L HN 0.044 nan 8.230 nan 0.000 0.451 109 D N 0.211 120.478 120.400 -0.222 0.000 2.349 109 D HA 0.043 4.676 4.640 -0.012 0.000 0.215 109 D C -0.662 175.676 176.300 0.064 0.000 1.016 109 D CA 0.886 54.863 54.000 -0.038 0.000 0.870 109 D CB 0.451 41.302 40.800 0.084 0.000 0.917 109 D HN 0.456 nan 8.370 nan 0.000 0.524 110 Y N -1.679 118.571 120.300 -0.084 0.000 2.702 110 Y HA 0.390 4.932 4.550 -0.013 0.000 0.336 110 Y C -1.132 174.728 175.900 -0.066 0.000 1.203 110 Y CA -1.727 56.320 58.100 -0.088 0.000 1.072 110 Y CB 0.711 39.118 38.460 -0.088 0.000 1.327 110 Y HN -0.251 nan 8.280 nan 0.000 0.456 111 V N -1.090 118.851 119.914 0.045 0.000 2.547 111 V HA 0.457 4.569 4.120 -0.012 0.000 0.299 111 V C 0.038 176.186 176.094 0.090 0.000 1.040 111 V CA -0.435 61.901 62.300 0.060 0.000 0.913 111 V CB 1.911 33.823 31.823 0.148 0.000 0.992 111 V HN 0.998 nan 8.190 nan 0.000 0.449 112 D N 1.779 122.118 120.400 -0.101 0.000 2.183 112 D HA 0.050 4.682 4.640 -0.012 0.000 0.203 112 D C 0.159 176.231 176.300 -0.379 0.000 0.969 112 D CA 1.456 55.229 54.000 -0.379 0.000 0.842 112 D CB 0.621 40.740 40.800 -1.135 0.000 0.957 112 D HN 0.452 nan 8.370 nan 0.000 0.484 113 L N 0.006 121.095 121.223 -0.223 0.000 2.505 113 L HA 0.326 4.658 4.340 -0.012 0.000 0.266 113 L C -1.974 174.967 176.870 0.119 0.000 0.954 113 L CA -0.948 53.897 54.840 0.008 0.000 0.852 113 L CB 2.070 44.232 42.059 0.171 0.000 1.282 113 L HN -0.229 nan 8.230 nan 0.000 0.403 114 Y N 6.034 126.315 120.300 -0.031 0.000 2.350 114 Y HA 0.761 5.302 4.550 -0.015 0.000 0.338 114 Y C -0.574 175.319 175.900 -0.011 0.000 0.961 114 Y CA -1.169 56.913 58.100 -0.030 0.000 1.100 114 Y CB 1.340 39.771 38.460 -0.047 0.000 1.179 114 Y HN 0.629 nan 8.280 nan 0.000 0.454 115 I N 3.507 123.849 120.570 -0.380 0.000 2.892 115 I HA 0.586 4.749 4.170 -0.012 0.000 0.306 115 I C -1.085 174.851 176.117 -0.302 0.000 1.078 115 I CA -1.258 59.894 61.300 -0.247 0.000 1.032 115 I CB 2.512 40.435 38.000 -0.129 0.000 1.229 115 I HN 0.457 nan 8.210 nan 0.000 0.435 116 I N 3.459 123.961 120.570 -0.113 0.000 2.421 116 I HA 0.077 4.240 4.170 -0.012 0.000 0.291 116 I C 1.286 177.480 176.117 0.129 0.000 1.089 116 I CA 0.222 61.535 61.300 0.023 0.000 1.354 116 I CB 0.345 38.434 38.000 0.148 0.000 1.413 116 I HN 0.762 nan 8.210 nan 0.000 0.513 117 H N 5.892 125.012 119.070 0.082 0.000 2.352 117 H HA -0.040 4.509 4.556 -0.012 0.000 0.299 117 H C -0.281 174.971 175.328 -0.126 0.000 1.097 117 H CA 1.321 57.403 56.048 0.057 0.000 1.311 117 H CB 0.390 30.347 29.762 0.326 0.000 1.377 117 H HN 0.418 nan 8.280 nan 0.000 0.504 118 F N -1.601 118.489 119.950 0.232 0.000 2.619 118 F HA 0.264 4.784 4.527 -0.012 0.000 0.308 118 F C -2.031 173.705 175.800 -0.105 0.000 1.097 118 F CA -2.368 55.589 58.000 -0.072 0.000 0.953 118 F CB 2.034 40.730 39.000 -0.507 0.000 1.287 118 F HN -0.119 nan 8.300 nan 0.000 0.446 119 P HA 0.141 nan 4.420 nan 0.000 0.243 119 P C -0.850 176.152 177.300 -0.495 0.000 1.668 119 P CA 0.547 63.362 63.100 -0.474 0.000 0.898 119 P CB -0.115 30.876 31.700 -1.181 0.000 1.637 120 M N 0.293 119.532 119.600 -0.601 0.000 2.204 120 M HA 0.551 5.024 4.480 -0.012 0.000 0.293 120 M C -0.331 175.542 176.300 -0.712 0.000 0.994 120 M CA -0.780 53.953 55.300 -0.945 0.000 0.925 120 M CB 2.937 34.576 32.600 -1.602 0.000 1.577 120 M HN -0.146 nan 8.290 nan 0.000 0.439 121 A N 4.636 127.271 122.820 -0.309 0.000 2.309 121 A HA 0.889 5.202 4.320 -0.012 0.000 0.298 121 A C -0.791 176.820 177.584 0.044 0.000 1.165 121 A CA -0.455 51.431 52.037 -0.251 0.000 0.821 121 A CB 0.623 19.634 19.000 0.018 0.000 1.102 121 A HN 0.898 nan 8.150 nan 0.000 0.500 122 L N 1.072 122.249 121.223 -0.076 0.000 2.323 122 L HA 0.430 4.762 4.340 -0.012 0.000 0.265 122 L C 0.508 177.372 176.870 -0.010 0.000 1.012 122 L CA -0.835 54.026 54.840 0.034 0.000 0.820 122 L CB 1.818 43.856 42.059 -0.035 0.000 1.334 122 L HN 0.918 nan 8.230 nan 0.000 0.427 123 Q N 2.213 122.020 119.800 0.011 0.000 2.286 123 Q HA 0.118 4.450 4.340 -0.012 0.000 0.290 123 Q C -2.294 173.667 176.000 -0.065 0.000 1.049 123 Q CA -1.133 54.656 55.803 -0.023 0.000 0.923 123 Q CB 0.838 29.561 28.738 -0.025 0.000 1.183 123 Q HN 0.220 nan 8.270 nan 0.000 0.383 124 P HA 0.168 nan 4.420 nan 0.000 0.268 124 P C -0.469 176.745 177.300 -0.144 0.000 1.208 124 P CA 0.385 63.377 63.100 -0.180 0.000 0.777 124 P CB 0.726 32.336 31.700 -0.151 0.000 0.875 125 G N 0.902 109.587 108.800 -0.193 0.000 2.352 125 G HA2 -0.008 3.945 3.960 -0.012 0.000 0.283 125 G HA3 -0.008 3.945 3.960 -0.012 0.000 0.283 125 G C -0.695 174.155 174.900 -0.083 0.000 1.308 125 G CA -0.452 44.585 45.100 -0.105 0.000 0.892 125 G HN 0.345 nan 8.290 nan 0.000 0.504 126 D N -0.495 119.877 120.400 -0.047 0.000 2.360 126 D HA 0.179 4.811 4.640 -0.012 0.000 0.210 126 D C 0.524 176.744 176.300 -0.134 0.000 1.047 126 D CA 0.590 54.560 54.000 -0.051 0.000 0.854 126 D CB 0.757 41.536 40.800 -0.035 0.000 0.936 126 D HN 0.174 nan 8.370 nan 0.000 0.514 127 I N 0.287 120.806 120.570 -0.084 0.000 2.392 127 I HA 0.105 4.267 4.170 -0.012 0.000 0.295 127 I C 1.050 177.186 176.117 0.032 0.000 0.985 127 I CA -0.590 60.662 61.300 -0.079 0.000 1.221 127 I CB 1.010 39.025 38.000 0.025 0.000 1.366 127 I HN -0.279 nan 8.210 nan 0.000 0.467 128 F N 3.577 123.637 119.950 0.183 0.000 2.134 128 F HA -0.024 4.496 4.527 -0.011 0.000 0.299 128 F C 1.000 176.889 175.800 0.148 0.000 1.097 128 F CA 1.260 59.395 58.000 0.224 0.000 1.264 128 F CB -0.371 38.577 39.000 -0.087 0.000 1.001 128 F HN 0.194 nan 8.300 nan 0.000 0.479 129 F N 1.679 121.840 119.950 0.352 0.000 2.453 129 F HA 0.336 4.857 4.527 -0.009 0.000 0.358 129 F C -2.260 173.605 175.800 0.108 0.000 1.129 129 F CA -2.742 55.371 58.000 0.188 0.000 1.200 129 F CB 0.157 39.210 39.000 0.089 0.000 1.431 129 F HN -0.269 nan 8.300 nan 0.000 0.503 130 P HA 0.219 nan 4.420 nan 0.000 0.271 130 P C -0.615 176.741 177.300 0.094 0.000 1.233 130 P CA -0.083 63.086 63.100 0.114 0.000 0.764 130 P CB 1.006 32.742 31.700 0.060 0.000 0.825 131 R N 1.832 122.373 120.500 0.068 0.000 2.807 131 R HA 0.365 4.698 4.340 -0.012 0.000 0.276 131 R C 0.168 176.470 176.300 0.004 0.000 0.979 131 R CA -0.851 55.274 56.100 0.041 0.000 0.928 131 R CB 1.231 31.564 30.300 0.054 0.000 1.191 131 R HN 0.455 nan 8.270 nan 0.000 0.471 132 D N -0.054 120.339 120.400 -0.010 0.000 2.414 132 D HA -0.075 4.558 4.640 -0.012 0.000 0.259 132 D C 0.725 176.983 176.300 -0.070 0.000 1.269 132 D CA -0.417 53.564 54.000 -0.033 0.000 1.028 132 D CB 0.395 41.187 40.800 -0.015 0.000 1.093 132 D HN 0.674 nan 8.370 nan 0.000 0.545 133 E N -1.479 118.624 120.200 -0.162 0.000 2.338 133 E HA -0.223 4.120 4.350 -0.012 0.000 0.197 133 E C 0.611 176.977 176.600 -0.389 0.000 1.007 133 E CA 0.915 57.141 56.400 -0.291 0.000 0.849 133 E CB -0.411 29.060 29.700 -0.382 0.000 0.774 133 E HN 0.454 nan 8.360 nan 0.000 0.506 134 H N -0.302 118.765 119.070 -0.005 0.000 2.505 134 H HA 0.241 4.789 4.556 -0.013 0.000 0.289 134 H C 1.224 176.553 175.328 0.001 0.000 1.052 134 H CA 0.427 56.474 56.048 -0.003 0.000 1.156 134 H CB 1.142 30.900 29.762 -0.007 0.000 1.507 134 H HN 0.446 nan 8.280 nan 0.000 0.548 135 G N 1.508 110.337 108.800 0.049 0.000 2.205 135 G HA2 -0.326 3.626 3.960 -0.012 0.000 0.261 135 G HA3 -0.326 3.626 3.960 -0.012 0.000 0.261 135 G C 0.597 175.528 174.900 0.051 0.000 0.980 135 G CA 0.414 45.542 45.100 0.046 0.000 0.632 135 G HN 0.429 nan 8.290 nan 0.000 0.533 136 K N 0.458 120.888 120.400 0.051 0.000 2.448 136 K HA 0.391 4.703 4.320 -0.012 0.000 0.278 136 K C 0.416 177.025 176.600 0.014 0.000 1.009 136 K CA -0.694 55.609 56.287 0.028 0.000 0.995 136 K CB 0.267 32.765 32.500 -0.003 0.000 0.917 136 K HN 0.220 nan 8.250 nan 0.000 0.481 137 L N 5.980 127.229 121.223 0.044 0.000 2.360 137 L HA 0.146 4.479 4.340 -0.012 0.000 0.276 137 L C -0.637 176.205 176.870 -0.047 0.000 1.121 137 L CA 0.291 55.182 54.840 0.085 0.000 0.845 137 L CB 0.519 42.711 42.059 0.222 0.000 1.143 137 L HN 0.566 nan 8.230 nan 0.000 0.452 138 L N 7.453 128.655 121.223 -0.035 0.000 2.375 138 L HA 0.236 4.568 4.340 -0.012 0.000 0.276 138 L C -0.350 176.489 176.870 -0.052 0.000 1.162 138 L CA -0.369 54.391 54.840 -0.134 0.000 0.991 138 L CB -0.876 41.142 42.059 -0.069 0.000 1.315 138 L HN 0.548 nan 8.230 nan 0.000 0.431 139 F N 0.312 120.243 119.950 -0.032 0.000 2.461 139 F HA 0.824 5.344 4.527 -0.012 0.000 0.332 139 F C 0.092 175.841 175.800 -0.085 0.000 1.073 139 F CA -1.401 56.563 58.000 -0.060 0.000 1.017 139 F CB 0.739 39.619 39.000 -0.200 0.000 1.301 139 F HN 0.155 nan 8.300 nan 0.000 0.492 140 E N -1.081 119.340 120.200 0.368 0.000 2.416 140 E HA 0.345 4.688 4.350 -0.012 0.000 0.273 140 E C -0.881 175.837 176.600 0.195 0.000 0.935 140 E CA -0.785 55.753 56.400 0.231 0.000 0.784 140 E CB 2.230 32.003 29.700 0.121 0.000 1.301 140 E HN 0.707 nan 8.360 nan 0.000 0.454 141 T N -1.907 112.728 114.554 0.136 0.000 3.258 141 T HA 0.221 4.564 4.350 -0.012 0.000 0.263 141 T C 0.352 175.104 174.700 0.087 0.000 0.983 141 T CA -0.422 61.734 62.100 0.094 0.000 0.907 141 T CB -0.519 68.388 68.868 0.065 0.000 1.096 141 T HN 0.097 nan 8.240 nan 0.000 0.556 142 V N 2.592 122.570 119.914 0.106 0.000 2.557 142 V HA 0.039 4.152 4.120 -0.012 0.000 0.301 142 V C 0.799 176.954 176.094 0.101 0.000 1.026 142 V CA -0.325 62.038 62.300 0.106 0.000 1.137 142 V CB -0.021 31.886 31.823 0.140 0.000 0.917 142 V HN 0.551 nan 8.190 nan 0.000 0.484 143 D N 3.761 124.209 120.400 0.080 0.000 2.417 143 D HA 0.079 4.712 4.640 -0.012 0.000 0.250 143 D C 1.312 177.668 176.300 0.094 0.000 1.166 143 D CA -0.165 53.876 54.000 0.069 0.000 0.881 143 D CB 0.848 41.683 40.800 0.059 0.000 1.164 143 D HN 0.501 nan 8.370 nan 0.000 0.467 144 I N 0.731 121.353 120.570 0.087 0.000 2.335 144 I HA -0.274 3.889 4.170 -0.012 0.000 0.251 144 I C 2.054 178.288 176.117 0.196 0.000 1.129 144 I CA 0.610 61.995 61.300 0.142 0.000 1.402 144 I CB -0.612 37.468 38.000 0.133 0.000 1.069 144 I HN 0.267 nan 8.210 nan 0.000 0.424 145 C N 1.651 121.042 119.300 0.151 0.000 2.422 145 C HA -0.122 4.330 4.460 -0.012 0.000 0.279 145 C C 2.420 177.524 174.990 0.190 0.000 1.305 145 C CA 1.051 60.177 59.018 0.180 0.000 1.757 145 C CB -1.201 26.606 27.740 0.111 0.000 1.962 145 C HN 0.591 nan 8.230 nan 0.000 0.499 146 D N 0.223 120.704 120.400 0.135 0.000 2.137 146 D HA -0.064 4.569 4.640 -0.012 0.000 0.202 146 D C 2.190 178.549 176.300 0.099 0.000 0.970 146 D CA 1.378 55.440 54.000 0.103 0.000 0.837 146 D CB -0.549 40.299 40.800 0.079 0.000 0.981 146 D HN 0.418 nan 8.370 nan 0.000 0.475 147 T N 0.380 114.998 114.554 0.105 0.000 2.867 147 T HA -0.138 4.204 4.350 -0.012 0.000 0.268 147 T C 1.636 176.387 174.700 0.085 0.000 1.057 147 T CA 0.473 62.604 62.100 0.052 0.000 1.136 147 T CB -0.178 68.658 68.868 -0.053 0.000 0.874 147 T HN 0.357 nan 8.240 nan 0.000 0.466 148 W N 2.265 123.570 121.300 0.008 0.000 2.358 148 W HA -0.127 4.524 4.660 -0.014 0.000 0.303 148 W C 1.772 178.313 176.519 0.037 0.000 1.208 148 W CA 1.203 58.561 57.345 0.022 0.000 1.274 148 W CB -0.073 29.410 29.460 0.038 0.000 1.138 148 W HN 0.418 nan 8.180 nan 0.000 0.515 149 E N 0.287 120.503 120.200 0.028 0.000 2.110 149 E HA -0.188 4.155 4.350 -0.012 0.000 0.193 149 E C 2.331 178.867 176.600 -0.107 0.000 0.988 149 E CA 1.306 57.676 56.400 -0.050 0.000 0.804 149 E CB -0.427 29.290 29.700 0.028 0.000 0.745 149 E HN 0.224 nan 8.360 nan 0.000 0.458 150 A N 1.059 123.835 122.820 -0.074 0.000 1.969 150 A HA -0.137 4.175 4.320 -0.012 0.000 0.218 150 A C 2.128 179.640 177.584 -0.121 0.000 1.169 150 A CA 1.003 53.002 52.037 -0.064 0.000 0.635 150 A CB -0.206 18.784 19.000 -0.016 0.000 0.810 150 A HN 0.108 nan 8.150 nan 0.000 0.445 151 M N -0.392 119.066 119.600 -0.236 0.000 2.200 151 M HA -0.104 4.369 4.480 -0.012 0.000 0.265 151 M C 1.843 177.930 176.300 -0.356 0.000 1.066 151 M CA 1.301 56.410 55.300 -0.320 0.000 1.127 151 M CB -1.291 30.971 32.600 -0.563 0.000 1.379 151 M HN 0.534 nan 8.290 nan 0.000 0.420 152 E N 0.457 120.408 120.200 -0.415 0.000 2.118 152 E HA -0.199 4.144 4.350 -0.012 0.000 0.195 152 E C 1.987 178.589 176.600 0.004 0.000 0.992 152 E CA 1.136 57.463 56.400 -0.121 0.000 0.804 152 E CB -0.136 29.519 29.700 -0.075 0.000 0.741 152 E HN 0.520 nan 8.360 nan 0.000 0.458 153 K N 0.147 120.515 120.400 -0.053 0.000 2.148 153 K HA -0.082 4.231 4.320 -0.012 0.000 0.204 153 K C 2.193 178.766 176.600 -0.045 0.000 1.050 153 K CA 1.054 57.325 56.287 -0.026 0.000 0.942 153 K CB -0.090 32.390 32.500 -0.033 0.000 0.724 153 K HN 0.167 nan 8.250 nan 0.000 0.446 154 C N 1.058 120.311 119.300 -0.078 0.000 2.432 154 C HA -0.049 4.403 4.460 -0.012 0.000 0.280 154 C C 2.542 177.468 174.990 -0.106 0.000 1.353 154 C CA 0.501 59.461 59.018 -0.098 0.000 1.766 154 C CB -0.440 27.228 27.740 -0.120 0.000 1.924 154 C HN 0.473 nan 8.230 nan 0.000 0.509 155 K N 0.953 121.281 120.400 -0.120 0.000 2.031 155 K HA -0.118 4.195 4.320 -0.012 0.000 0.205 155 K C 1.486 178.013 176.600 -0.121 0.000 1.049 155 K CA 1.512 57.693 56.287 -0.177 0.000 0.939 155 K CB -0.189 32.101 32.500 -0.351 0.000 0.717 155 K HN 0.300 nan 8.250 nan 0.000 0.438 156 D N 0.577 120.966 120.400 -0.018 0.000 2.178 156 D HA -0.130 4.503 4.640 -0.012 0.000 0.201 156 D C 1.561 177.850 176.300 -0.019 0.000 0.980 156 D CA 1.269 55.286 54.000 0.028 0.000 0.842 156 D CB -0.044 40.801 40.800 0.074 0.000 0.948 156 D HN 0.378 nan 8.370 nan 0.000 0.472 157 A N -0.331 122.466 122.820 -0.038 0.000 2.206 157 A HA 0.322 4.634 4.320 -0.012 0.000 0.211 157 A C 1.879 179.427 177.584 -0.060 0.000 1.158 157 A CA 1.332 53.343 52.037 -0.044 0.000 0.761 157 A CB -0.213 18.758 19.000 -0.047 0.000 0.801 157 A HN 0.271 nan 8.150 nan 0.000 0.473 158 G N -1.166 107.585 108.800 -0.081 0.000 2.179 158 G HA2 -0.284 3.668 3.960 -0.012 0.000 0.260 158 G HA3 -0.284 3.668 3.960 -0.012 0.000 0.260 158 G C 0.816 175.664 174.900 -0.087 0.000 0.977 158 G CA 0.524 45.561 45.100 -0.105 0.000 0.641 158 G HN 0.465 nan 8.290 nan 0.000 0.533 159 L N -0.214 120.965 121.223 -0.072 0.000 2.291 159 L HA 0.429 4.761 4.340 -0.012 0.000 0.214 159 L C 1.571 178.416 176.870 -0.041 0.000 1.120 159 L CA 1.245 56.053 54.840 -0.055 0.000 0.799 159 L CB -0.140 41.853 42.059 -0.110 0.000 0.925 159 L HN 0.597 nan 8.230 nan 0.000 0.446 160 A N -0.884 121.894 122.820 -0.071 0.000 2.375 160 A HA 0.434 4.746 4.320 -0.012 0.000 0.295 160 A C 0.392 177.928 177.584 -0.080 0.000 1.066 160 A CA -0.674 51.338 52.037 -0.043 0.000 0.722 160 A CB 1.188 20.161 19.000 -0.046 0.000 1.206 160 A HN -0.165 nan 8.150 nan 0.000 0.435 161 K N 0.698 121.060 120.400 -0.063 0.000 2.103 161 K HA 0.089 4.402 4.320 -0.012 0.000 0.204 161 K C 0.327 176.854 176.600 -0.121 0.000 1.052 161 K CA 1.153 57.367 56.287 -0.122 0.000 0.945 161 K CB -0.034 32.398 32.500 -0.113 0.000 0.722 161 K HN 0.581 nan 8.250 nan 0.000 0.443 162 S N -0.001 115.654 115.700 -0.075 0.000 2.595 162 S HA 0.633 5.095 4.470 -0.012 0.000 0.281 162 S C -0.377 174.218 174.600 -0.008 0.000 1.117 162 S CA -0.955 57.217 58.200 -0.048 0.000 0.873 162 S CB 2.149 65.372 63.200 0.037 0.000 1.108 162 S HN 0.244 nan 8.310 nan 0.000 0.477 163 I N -1.072 119.503 120.570 0.008 0.000 2.647 163 I HA 1.025 5.188 4.170 -0.012 0.000 0.295 163 I C -0.035 176.221 176.117 0.232 0.000 1.078 163 I CA -0.737 60.596 61.300 0.055 0.000 1.048 163 I CB 1.876 39.786 38.000 -0.151 0.000 1.239 163 I HN 0.756 nan 8.210 nan 0.000 0.421 164 G N 3.461 112.395 108.800 0.224 0.000 2.782 164 G HA2 0.714 4.667 3.960 -0.012 0.000 0.304 164 G HA3 0.714 4.667 3.960 -0.012 0.000 0.304 164 G C -1.112 173.817 174.900 0.048 0.000 1.315 164 G CA -0.246 44.956 45.100 0.170 0.000 0.791 164 G HN 1.074 nan 8.290 nan 0.000 0.519 165 V N -3.039 116.757 119.914 -0.196 0.000 3.158 165 V HA 0.964 5.076 4.120 -0.012 0.000 0.311 165 V C -0.318 175.627 176.094 -0.248 0.000 1.181 165 V CA -0.597 61.441 62.300 -0.437 0.000 1.054 165 V CB 1.429 32.456 31.823 -1.327 0.000 1.085 165 V HN 1.373 nan 8.190 nan 0.000 0.446 166 S N 0.872 116.490 115.700 -0.138 0.000 2.541 166 S HA 0.533 4.996 4.470 -0.012 0.000 0.271 166 S C -0.232 174.469 174.600 0.168 0.000 1.133 166 S CA -0.087 58.127 58.200 0.023 0.000 0.876 166 S CB 1.088 64.275 63.200 -0.022 0.000 1.105 166 S HN 1.305 nan 8.310 nan 0.000 0.470 167 N N 0.911 119.728 118.700 0.195 0.000 2.725 167 N HA -0.155 4.577 4.740 -0.012 0.000 0.249 167 N C -1.146 174.519 175.510 0.258 0.000 1.103 167 N CA 0.961 54.148 53.050 0.228 0.000 0.707 167 N CB -1.454 37.011 38.487 -0.037 0.000 1.043 167 N HN 0.440 nan 8.380 nan 0.000 0.553 168 F N 1.400 121.345 119.950 -0.009 0.000 2.399 168 F HA 0.325 4.844 4.527 -0.013 0.000 0.334 168 F C 1.336 177.123 175.800 -0.022 0.000 1.097 168 F CA -1.156 56.816 58.000 -0.047 0.000 1.076 168 F CB 0.853 39.813 39.000 -0.068 0.000 1.162 168 F HN 0.063 nan 8.300 nan 0.000 0.495 169 N N 0.338 119.076 118.700 0.064 0.000 2.447 169 N HA 0.152 4.885 4.740 -0.012 0.000 0.271 169 N C 0.578 176.051 175.510 -0.063 0.000 1.226 169 N CA -0.663 52.397 53.050 0.017 0.000 0.980 169 N CB -0.089 38.396 38.487 -0.003 0.000 1.206 169 N HN 0.535 nan 8.380 nan 0.000 0.558 170 C N -0.586 118.607 119.300 -0.178 0.000 2.413 170 C HA -0.040 4.413 4.460 -0.012 0.000 0.277 170 C C 2.520 177.340 174.990 -0.283 0.000 1.265 170 C CA 0.560 59.330 59.018 -0.413 0.000 1.752 170 C CB -1.225 26.184 27.740 -0.552 0.000 1.998 170 C HN 0.688 nan 8.230 nan 0.000 0.489 171 R N 0.411 120.813 120.500 -0.164 0.000 2.073 171 R HA -0.161 4.172 4.340 -0.012 0.000 0.234 171 R C 2.280 178.532 176.300 -0.080 0.000 1.134 171 R CA 1.460 57.495 56.100 -0.108 0.000 0.952 171 R CB -0.380 29.867 30.300 -0.088 0.000 0.850 171 R HN 0.656 nan 8.270 nan 0.000 0.433 172 Q N 0.151 119.900 119.800 -0.086 0.000 2.167 172 Q HA -0.123 4.209 4.340 -0.012 0.000 0.202 172 Q C 1.933 177.996 176.000 0.105 0.000 0.970 172 Q CA 0.857 56.618 55.803 -0.070 0.000 0.855 172 Q CB -0.001 28.558 28.738 -0.299 0.000 0.911 172 Q HN 0.131 nan 8.270 nan 0.000 0.438 173 L N 0.698 121.988 121.223 0.111 0.000 2.044 173 L HA -0.141 4.191 4.340 -0.012 0.000 0.205 173 L C 2.092 179.001 176.870 0.065 0.000 1.075 173 L CA 1.806 56.710 54.840 0.106 0.000 0.747 173 L CB -0.476 41.635 42.059 0.087 0.000 0.903 173 L HN 0.099 nan 8.230 nan 0.000 0.435 174 E N -0.460 119.768 120.200 0.046 0.000 2.110 174 E HA -0.242 4.101 4.350 -0.012 0.000 0.193 174 E C 2.422 179.037 176.600 0.025 0.000 0.988 174 E CA 1.113 57.558 56.400 0.075 0.000 0.804 174 E CB -0.149 29.574 29.700 0.038 0.000 0.745 174 E HN 0.282 nan 8.360 nan 0.000 0.458 175 R N -0.006 120.496 120.500 0.004 0.000 2.091 175 R HA -0.135 4.198 4.340 -0.012 0.000 0.238 175 R C 2.212 178.503 176.300 -0.014 0.000 1.136 175 R CA 1.735 57.834 56.100 -0.003 0.000 0.959 175 R CB -0.317 29.978 30.300 -0.009 0.000 0.856 175 R HN 0.272 nan 8.270 nan 0.000 0.437 176 I N 0.527 121.068 120.570 -0.048 0.000 2.406 176 I HA -0.233 3.930 4.170 -0.012 0.000 0.249 176 I C 2.069 178.098 176.117 -0.145 0.000 1.122 176 I CA 0.793 62.000 61.300 -0.155 0.000 1.431 176 I CB -0.064 37.703 38.000 -0.387 0.000 1.087 176 I HN 0.239 nan 8.210 nan 0.000 0.424 177 L N 0.508 121.673 121.223 -0.096 0.000 2.141 177 L HA -0.167 4.166 4.340 -0.012 0.000 0.209 177 L C 1.527 178.385 176.870 -0.020 0.000 1.094 177 L CA 1.074 55.880 54.840 -0.056 0.000 0.763 177 L CB -0.552 41.497 42.059 -0.016 0.000 0.908 177 L HN 0.345 nan 8.230 nan 0.000 0.437 178 N N 0.079 118.775 118.700 -0.007 0.000 2.280 178 N HA -0.010 4.723 4.740 -0.012 0.000 0.192 178 N C 0.488 176.002 175.510 0.008 0.000 1.109 178 N CA 0.154 53.207 53.050 0.004 0.000 0.855 178 N CB 0.203 38.697 38.487 0.011 0.000 0.974 178 N HN 0.293 nan 8.380 nan 0.000 0.482 179 K N 3.040 123.444 120.400 0.007 0.000 2.451 179 K HA 0.058 4.371 4.320 -0.012 0.000 0.280 179 K C -2.310 174.307 176.600 0.030 0.000 1.020 179 K CA -0.936 55.367 56.287 0.026 0.000 1.008 179 K CB 0.581 33.109 32.500 0.048 0.000 0.917 179 K HN -0.057 nan 8.250 nan 0.000 0.478 180 P HA 0.078 nan 4.420 nan 0.000 0.276 180 P C 0.270 177.585 177.300 0.025 0.000 1.235 180 P CA 0.388 63.501 63.100 0.021 0.000 0.772 180 P CB 0.922 32.632 31.700 0.017 0.000 0.871 181 G N 1.763 110.572 108.800 0.014 0.000 2.159 181 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.256 181 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.256 181 G C -0.044 174.861 174.900 0.009 0.000 0.977 181 G CA -0.051 45.052 45.100 0.005 0.000 0.652 181 G HN 0.616 nan 8.290 nan 0.000 0.531 182 L N 0.613 121.857 121.223 0.034 0.000 2.601 182 L HA 0.422 4.755 4.340 -0.012 0.000 0.277 182 L C 1.458 178.327 176.870 -0.001 0.000 1.219 182 L CA 1.830 56.713 54.840 0.070 0.000 0.915 182 L CB 0.627 42.728 42.059 0.071 0.000 1.160 182 L HN 0.294 nan 8.230 nan 0.000 0.494 183 K N 3.423 123.788 120.400 -0.057 0.000 2.262 183 K HA 0.115 4.427 4.320 -0.012 0.000 0.200 183 K C -0.667 175.690 176.600 -0.405 0.000 1.058 183 K CA 0.193 56.281 56.287 -0.332 0.000 0.974 183 K CB 0.322 32.475 32.500 -0.577 0.000 0.910 183 K HN 0.557 nan 8.250 nan 0.000 0.484 184 Y N 1.260 121.670 120.300 0.184 0.000 2.361 184 Y HA 0.373 4.915 4.550 -0.014 0.000 0.337 184 Y C -0.590 175.545 175.900 0.393 0.000 0.965 184 Y CA -1.244 56.984 58.100 0.213 0.000 1.091 184 Y CB 1.655 40.196 38.460 0.135 0.000 1.182 184 Y HN -0.202 nan 8.280 nan 0.000 0.450 185 K N 4.209 124.838 120.400 0.383 0.000 2.185 185 K HA 0.421 4.734 4.320 -0.012 0.000 0.271 185 K C -2.653 174.088 176.600 0.235 0.000 1.013 185 K CA -1.819 54.590 56.287 0.203 0.000 0.943 185 K CB 0.666 33.216 32.500 0.084 0.000 0.998 185 K HN 0.289 nan 8.250 nan 0.000 0.468 186 P HA -0.089 nan 4.420 nan 0.000 0.267 186 P C 0.420 177.736 177.300 0.028 0.000 1.205 186 P CA -0.146 62.949 63.100 -0.008 0.000 0.765 186 P CB 0.668 32.157 31.700 -0.351 0.000 0.828 187 V N 1.426 121.384 119.914 0.075 0.000 3.129 187 V HA 0.020 4.133 4.120 -0.012 0.000 0.259 187 V C 0.725 176.815 176.094 -0.007 0.000 1.116 187 V CA 0.859 63.173 62.300 0.024 0.000 1.127 187 V CB -1.228 30.614 31.823 0.032 0.000 0.742 187 V HN 0.715 nan 8.190 nan 0.000 0.474 188 C N -1.141 118.151 119.300 -0.013 0.000 3.306 188 C HA 0.755 5.208 4.460 -0.012 0.000 0.335 188 C C -1.100 173.860 174.990 -0.051 0.000 1.382 188 C CA -0.652 58.353 59.018 -0.021 0.000 1.254 188 C CB 1.098 28.841 27.740 0.004 0.000 1.555 188 C HN 0.382 nan 8.230 nan 0.000 0.463 189 N N 1.175 119.857 118.700 -0.030 0.000 2.549 189 N HA 0.293 5.026 4.740 -0.012 0.000 0.281 189 N C -1.236 174.286 175.510 0.020 0.000 1.084 189 N CA 0.079 53.108 53.050 -0.035 0.000 0.862 189 N CB 1.623 40.104 38.487 -0.010 0.000 1.333 189 N HN 0.926 nan 8.380 nan 0.000 0.523 190 Q N 3.378 123.205 119.800 0.044 0.000 2.361 190 Q HA 0.448 4.781 4.340 -0.012 0.000 0.250 190 Q C -0.607 175.516 176.000 0.205 0.000 1.023 190 Q CA -0.442 55.435 55.803 0.123 0.000 0.915 190 Q CB 0.418 29.235 28.738 0.131 0.000 1.238 190 Q HN 0.482 nan 8.270 nan 0.000 0.451 191 V N 0.349 120.314 119.914 0.085 0.000 3.141 191 V HA 0.523 4.635 4.120 -0.012 0.000 0.312 191 V C -0.571 175.134 176.094 -0.648 0.000 1.157 191 V CA -1.262 60.985 62.300 -0.088 0.000 1.041 191 V CB 1.770 33.572 31.823 -0.035 0.000 1.071 191 V HN 0.788 nan 8.190 nan 0.000 0.441 192 E N 0.144 119.759 120.200 -0.975 0.000 2.366 192 E HA 0.405 4.748 4.350 -0.012 0.000 0.266 192 E C -1.123 175.203 176.600 -0.457 0.000 1.015 192 E CA -0.093 55.751 56.400 -0.926 0.000 0.906 192 E CB 0.809 30.202 29.700 -0.511 0.000 0.979 192 E HN 0.935 nan 8.360 nan 0.000 0.443 193 C N 7.263 126.357 119.300 -0.342 0.000 2.716 193 C HA 0.505 4.958 4.460 -0.012 0.000 0.366 193 C C -1.132 173.760 174.990 -0.163 0.000 1.073 193 C CA -0.345 58.499 59.018 -0.291 0.000 1.260 193 C CB 0.326 27.974 27.740 -0.154 0.000 1.755 193 C HN 1.001 nan 8.230 nan 0.000 0.475 194 H N 2.787 121.898 119.070 0.068 0.000 3.054 194 H HA 0.342 4.890 4.556 -0.013 0.000 0.271 194 H C 0.149 175.523 175.328 0.078 0.000 1.551 194 H CA -0.575 55.515 56.048 0.070 0.000 1.196 194 H CB 0.527 30.315 29.762 0.044 0.000 1.867 194 H HN 0.428 nan 8.280 nan 0.000 0.637 195 L N -0.634 120.697 121.223 0.180 0.000 2.191 195 L HA -0.150 4.183 4.340 -0.012 0.000 0.212 195 L C 1.634 178.646 176.870 0.238 0.000 1.103 195 L CA 1.405 56.252 54.840 0.012 0.000 0.769 195 L CB -0.459 41.468 42.059 -0.221 0.000 0.908 195 L HN 0.437 nan 8.230 nan 0.000 0.438 196 Y N -0.986 119.566 120.300 0.421 0.000 2.482 196 Y HA 0.255 4.798 4.550 -0.013 0.000 0.270 196 Y C 0.591 176.631 175.900 0.233 0.000 1.152 196 Y CA -0.490 57.804 58.100 0.323 0.000 1.292 196 Y CB 0.245 38.925 38.460 0.365 0.000 1.070 196 Y HN 0.035 nan 8.280 nan 0.000 0.528 197 L N 1.436 122.768 121.223 0.183 0.000 2.420 197 L HA 0.296 4.629 4.340 -0.012 0.000 0.260 197 L C 0.292 177.068 176.870 -0.158 0.000 1.508 197 L CA -0.239 54.553 54.840 -0.081 0.000 0.835 197 L CB -0.035 41.859 42.059 -0.275 0.000 1.018 197 L HN 0.031 nan 8.230 nan 0.000 0.520 198 N N 0.242 118.945 118.700 0.004 0.000 2.494 198 N HA -0.063 4.669 4.740 -0.012 0.000 0.182 198 N C 0.022 175.533 175.510 0.002 0.000 1.076 198 N CA 0.409 53.489 53.050 0.051 0.000 0.908 198 N CB -0.112 38.496 38.487 0.202 0.000 0.967 198 N HN 0.540 nan 8.380 nan 0.000 0.449 199 Q N -0.540 119.245 119.800 -0.026 0.000 2.451 199 Q HA -0.194 4.139 4.340 -0.012 0.000 0.305 199 Q C 0.578 176.576 176.000 -0.004 0.000 1.345 199 Q CA 0.870 56.656 55.803 -0.028 0.000 0.854 199 Q CB -2.463 26.241 28.738 -0.056 0.000 1.162 199 Q HN 0.763 nan 8.270 nan 0.000 0.440 200 S N -0.991 114.717 115.700 0.013 0.000 2.382 200 S HA -0.136 4.326 4.470 -0.012 0.000 0.228 200 S C 1.591 176.205 174.600 0.023 0.000 1.027 200 S CA 0.789 59.000 58.200 0.018 0.000 0.991 200 S CB 0.162 63.380 63.200 0.030 0.000 0.823 200 S HN 0.278 nan 8.310 nan 0.000 0.469 201 K N 0.986 121.401 120.400 0.025 0.000 2.025 201 K HA 0.106 4.419 4.320 -0.012 0.000 0.207 201 K C 2.190 178.828 176.600 0.064 0.000 1.049 201 K CA 1.448 57.758 56.287 0.038 0.000 0.933 201 K CB -0.721 31.792 32.500 0.022 0.000 0.714 201 K HN 0.512 nan 8.250 nan 0.000 0.438 202 M N 1.020 120.646 119.600 0.043 0.000 2.117 202 M HA -0.129 4.343 4.480 -0.012 0.000 0.262 202 M C 1.937 178.295 176.300 0.096 0.000 1.065 202 M CA 1.211 56.552 55.300 0.068 0.000 1.114 202 M CB -0.346 32.269 32.600 0.025 0.000 1.361 202 M HN 0.068 nan 8.290 nan 0.000 0.408 203 L N 0.268 121.517 121.223 0.044 0.000 2.046 203 L HA -0.191 4.142 4.340 -0.012 0.000 0.208 203 L C 1.703 178.590 176.870 0.028 0.000 1.077 203 L CA 2.026 56.879 54.840 0.021 0.000 0.747 203 L CB -1.061 40.990 42.059 -0.013 0.000 0.896 203 L HN 0.329 nan 8.230 nan 0.000 0.432 204 D N -1.724 118.702 120.400 0.044 0.000 2.117 204 D HA -0.240 4.392 4.640 -0.012 0.000 0.198 204 D C 1.994 178.323 176.300 0.047 0.000 0.982 204 D CA 1.484 55.505 54.000 0.036 0.000 0.828 204 D CB -0.248 40.577 40.800 0.042 0.000 0.967 204 D HN 0.469 nan 8.370 nan 0.000 0.464 205 Y N 1.315 121.605 120.300 -0.018 0.000 2.145 205 Y HA -0.265 4.278 4.550 -0.012 0.000 0.286 205 Y C 2.463 178.349 175.900 -0.024 0.000 1.145 205 Y CA 1.337 59.427 58.100 -0.018 0.000 1.148 205 Y CB -0.496 37.956 38.460 -0.013 0.000 0.981 205 Y HN -0.016 nan 8.280 nan 0.000 0.507 206 C N 0.896 120.223 119.300 0.046 0.000 2.429 206 C HA -0.170 4.283 4.460 -0.012 0.000 0.277 206 C C 2.634 177.556 174.990 -0.114 0.000 1.262 206 C CA 1.462 60.453 59.018 -0.045 0.000 1.733 206 C CB -1.005 26.755 27.740 0.034 0.000 2.010 206 C HN 0.539 nan 8.230 nan 0.000 0.483 207 K N 1.402 121.754 120.400 -0.080 0.000 2.097 207 K HA -0.143 4.170 4.320 -0.012 0.000 0.206 207 K C 2.174 178.709 176.600 -0.109 0.000 1.049 207 K CA 1.907 58.146 56.287 -0.079 0.000 0.933 207 K CB -0.274 32.195 32.500 -0.052 0.000 0.717 207 K HN 0.664 nan 8.250 nan 0.000 0.442 208 S N 0.723 116.333 115.700 -0.150 0.000 2.453 208 S HA -0.018 4.444 4.470 -0.012 0.000 0.231 208 S C 1.402 175.880 174.600 -0.203 0.000 1.005 208 S CA 0.755 58.856 58.200 -0.164 0.000 0.949 208 S CB 0.078 63.175 63.200 -0.172 0.000 0.774 208 S HN 0.104 nan 8.310 nan 0.000 0.510 209 K N 0.821 121.058 120.400 -0.270 0.000 2.358 209 K HA 0.194 4.506 4.320 -0.012 0.000 0.197 209 K C -0.393 176.118 176.600 -0.148 0.000 1.025 209 K CA 0.193 56.334 56.287 -0.243 0.000 1.104 209 K CB -0.123 32.160 32.500 -0.363 0.000 0.855 209 K HN 0.235 nan 8.250 nan 0.000 0.531 210 D N 0.928 121.255 120.400 -0.121 0.000 2.800 210 D HA -0.181 4.451 4.640 -0.012 0.000 0.232 210 D C -0.514 175.740 176.300 -0.078 0.000 1.137 210 D CA 0.709 54.657 54.000 -0.086 0.000 0.718 210 D CB -1.440 39.318 40.800 -0.070 0.000 1.084 210 D HN 0.294 nan 8.370 nan 0.000 0.432 211 I N 1.233 121.753 120.570 -0.082 0.000 2.378 211 I HA 0.348 4.511 4.170 -0.012 0.000 0.291 211 I C 1.136 177.225 176.117 -0.046 0.000 0.992 211 I CA -1.114 60.150 61.300 -0.060 0.000 1.154 211 I CB 1.567 39.533 38.000 -0.056 0.000 1.315 211 I HN -0.002 nan 8.210 nan 0.000 0.448 212 I N 4.318 124.864 120.570 -0.040 0.000 2.532 212 I HA 0.421 4.584 4.170 -0.012 0.000 0.292 212 I C -0.843 175.265 176.117 -0.016 0.000 1.014 212 I CA -0.627 60.654 61.300 -0.033 0.000 1.340 212 I CB 1.397 39.373 38.000 -0.039 0.000 1.422 212 I HN 0.399 nan 8.210 nan 0.000 0.528 213 L N 7.081 128.296 121.223 -0.014 0.000 2.260 213 L HA 0.431 4.764 4.340 -0.012 0.000 0.289 213 L C -0.551 176.319 176.870 -0.000 0.000 1.057 213 L CA -0.110 54.727 54.840 -0.006 0.000 0.811 213 L CB 1.112 43.162 42.059 -0.015 0.000 1.184 213 L HN 0.524 nan 8.230 nan 0.000 0.429 214 V N 4.529 124.456 119.914 0.022 0.000 2.370 214 V HA 0.527 4.640 4.120 -0.012 0.000 0.279 214 V C 0.206 176.331 176.094 0.051 0.000 1.029 214 V CA -0.436 61.893 62.300 0.048 0.000 0.870 214 V CB 1.464 33.338 31.823 0.086 0.000 0.984 214 V HN 0.902 nan 8.190 nan 0.000 0.451 215 S N 5.227 120.948 115.700 0.035 0.000 2.565 215 S HA 0.818 5.280 4.470 -0.012 0.000 0.290 215 S C -0.850 173.813 174.600 0.106 0.000 1.150 215 S CA -0.606 57.601 58.200 0.011 0.000 1.058 215 S CB 1.438 64.627 63.200 -0.019 0.000 1.032 215 S HN 0.766 nan 8.310 nan 0.000 0.510 216 Y N -2.097 118.238 120.300 0.058 0.000 2.602 216 Y HA 0.657 5.200 4.550 -0.012 0.000 0.342 216 Y C 0.233 176.212 175.900 0.132 0.000 1.029 216 Y CA -1.838 56.303 58.100 0.068 0.000 1.080 216 Y CB 0.122 38.624 38.460 0.070 0.000 1.284 216 Y HN 0.872 nan 8.280 nan 0.000 0.485 217 C N 1.215 120.743 119.300 0.379 0.000 4.432 217 C HA -0.248 4.205 4.460 -0.012 0.000 0.294 217 C C 1.772 176.876 174.990 0.189 0.000 1.398 217 C CA 1.275 60.456 59.018 0.271 0.000 1.988 217 C CB -3.027 24.964 27.740 0.417 0.000 1.251 217 C HN 1.084 nan 8.230 nan 0.000 0.791 218 T N -0.025 114.606 114.554 0.129 0.000 2.759 218 T HA -0.129 4.213 4.350 -0.012 0.000 0.269 218 T C 1.269 175.997 174.700 0.046 0.000 1.042 218 T CA 1.542 63.703 62.100 0.102 0.000 1.140 218 T CB -0.026 68.877 68.868 0.058 0.000 0.864 218 T HN 0.720 nan 8.240 nan 0.000 0.455 219 L N 0.337 121.544 121.223 -0.027 0.000 2.741 219 L HA 0.385 4.717 4.340 -0.012 0.000 0.237 219 L C 1.546 178.290 176.870 -0.210 0.000 1.178 219 L CA -0.010 54.773 54.840 -0.094 0.000 0.973 219 L CB -0.183 41.828 42.059 -0.080 0.000 1.255 219 L HN 0.450 nan 8.230 nan 0.000 0.498 220 G N 0.635 109.249 108.800 -0.311 0.000 2.132 220 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.228 220 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.228 220 G C 0.287 174.727 174.900 -0.766 0.000 1.000 220 G CA 0.535 45.227 45.100 -0.679 0.000 0.693 220 G HN 0.745 nan 8.290 nan 0.000 0.515 221 S N -2.592 112.880 115.700 -0.379 0.000 3.849 221 S HA 0.042 4.505 4.470 -0.012 0.000 0.654 221 S C 1.334 175.793 174.600 -0.235 0.000 1.808 221 S CA 1.052 59.121 58.200 -0.219 0.000 1.951 221 S CB -1.236 61.822 63.200 -0.236 0.000 0.330 221 S HN 2.196 nan 8.310 nan 0.000 1.627 222 S N 0.623 116.225 115.700 -0.163 0.000 2.593 222 S HA 0.249 4.712 4.470 -0.012 0.000 0.217 222 S C 0.903 175.354 174.600 -0.249 0.000 0.966 222 S CA 0.425 58.517 58.200 -0.180 0.000 0.914 222 S CB -0.706 62.431 63.200 -0.106 0.000 0.776 222 S HN 1.176 nan 8.310 nan 0.000 0.523 223 R N 1.303 121.585 120.500 -0.365 0.000 3.516 223 R HA -0.136 4.197 4.340 -0.012 0.000 0.271 223 R C -0.808 175.287 176.300 -0.341 0.000 1.098 223 R CA 0.873 56.768 56.100 -0.341 0.000 0.732 223 R CB -2.192 27.988 30.300 -0.200 0.000 1.152 223 R HN 0.570 nan 8.270 nan 0.000 0.455 224 D N 1.688 121.794 120.400 -0.490 0.000 2.382 224 D HA -0.014 4.618 4.640 -0.012 0.000 0.259 224 D C 1.330 177.407 176.300 -0.372 0.000 1.224 224 D CA 0.277 54.070 54.000 -0.346 0.000 0.894 224 D CB 0.780 41.446 40.800 -0.224 0.000 1.127 224 D HN 0.375 nan 8.370 nan 0.000 0.487 225 K N 1.380 121.678 120.400 -0.171 0.000 2.360 225 K HA -0.145 4.167 4.320 -0.012 0.000 0.201 225 K C 1.438 178.014 176.600 -0.039 0.000 1.046 225 K CA 1.332 57.557 56.287 -0.103 0.000 0.945 225 K CB -0.292 32.176 32.500 -0.052 0.000 0.750 225 K HN 0.370 nan 8.250 nan 0.000 0.464 226 T N -1.645 112.915 114.554 0.010 0.000 2.995 226 T HA -0.075 4.268 4.350 -0.012 0.000 0.269 226 T C 1.405 176.241 174.700 0.227 0.000 1.091 226 T CA 0.557 62.722 62.100 0.109 0.000 1.128 226 T CB -0.429 68.523 68.868 0.140 0.000 0.891 226 T HN 0.720 nan 8.240 nan 0.000 0.492 227 W N -0.181 121.146 121.300 0.046 0.000 1.952 227 W HA 0.542 5.196 4.660 -0.010 0.000 0.236 227 W C -1.226 175.389 176.519 0.160 0.000 0.880 227 W CA -0.529 56.884 57.345 0.113 0.000 1.095 227 W CB 0.359 29.882 29.460 0.104 0.000 0.933 227 W HN -0.073 nan 8.180 nan 0.000 0.553 228 V N 3.524 123.180 119.914 -0.430 0.000 2.417 228 V HA 0.146 4.258 4.120 -0.012 0.000 0.291 228 V C -0.312 175.732 176.094 -0.083 0.000 1.024 228 V CA -0.384 61.724 62.300 -0.322 0.000 0.861 228 V CB 1.653 33.130 31.823 -0.578 0.000 0.985 228 V HN -0.093 nan 8.190 nan 0.000 0.436 229 D N 3.977 124.404 120.400 0.046 0.000 2.382 229 D HA 0.034 4.667 4.640 -0.012 0.000 0.259 229 D C 1.147 177.484 176.300 0.062 0.000 1.224 229 D CA 0.117 54.159 54.000 0.069 0.000 0.894 229 D CB 1.207 42.074 40.800 0.112 0.000 1.127 229 D HN 0.416 nan 8.370 nan 0.000 0.487 230 Q N 2.947 122.761 119.800 0.024 0.000 2.439 230 Q HA -0.103 4.229 4.340 -0.012 0.000 0.211 230 Q C 0.668 176.683 176.000 0.025 0.000 0.978 230 Q CA 0.955 56.765 55.803 0.012 0.000 0.897 230 Q CB -0.019 28.715 28.738 -0.007 0.000 0.956 230 Q HN 0.587 nan 8.270 nan 0.000 0.483 231 K N 0.931 121.355 120.400 0.039 0.000 2.500 231 K HA 0.104 4.416 4.320 -0.012 0.000 0.206 231 K C 0.245 176.858 176.600 0.022 0.000 1.034 231 K CA -0.148 56.153 56.287 0.023 0.000 1.179 231 K CB 0.519 33.031 32.500 0.019 0.000 0.884 231 K HN 0.071 nan 8.250 nan 0.000 0.493 232 S N 1.305 117.048 115.700 0.071 0.000 2.646 232 S HA 0.406 4.868 4.470 -0.012 0.000 0.276 232 S C -2.232 172.348 174.600 -0.033 0.000 1.222 232 S CA -1.516 56.715 58.200 0.053 0.000 1.014 232 S CB 0.802 64.219 63.200 0.361 0.000 0.991 232 S HN -0.024 nan 8.310 nan 0.000 0.533 233 P HA 0.170 nan 4.420 nan 0.000 0.271 233 P C -0.850 176.552 177.300 0.170 0.000 1.216 233 P CA -0.414 62.635 63.100 -0.085 0.000 0.776 233 P CB 0.473 32.010 31.700 -0.271 0.000 0.881 234 V N 5.157 125.138 119.914 0.112 0.000 2.353 234 V HA 0.016 4.129 4.120 -0.012 0.000 0.264 234 V C 2.018 178.150 176.094 0.063 0.000 1.049 234 V CA -0.089 62.253 62.300 0.069 0.000 0.896 234 V CB 0.339 32.167 31.823 0.009 0.000 1.025 234 V HN 0.578 nan 8.190 nan 0.000 0.475 235 L N 5.077 126.289 121.223 -0.019 0.000 2.012 235 L HA -0.147 4.185 4.340 -0.012 0.000 0.210 235 L C 1.947 178.714 176.870 -0.172 0.000 1.073 235 L CA 1.959 56.654 54.840 -0.242 0.000 0.748 235 L CB 0.000 41.801 42.059 -0.430 0.000 0.891 235 L HN 0.594 nan 8.230 nan 0.000 0.431 236 L N -0.520 120.627 121.223 -0.126 0.000 2.633 236 L HA -0.118 4.215 4.340 -0.012 0.000 0.235 236 L C 1.130 177.969 176.870 -0.051 0.000 1.163 236 L CA 0.296 55.083 54.840 -0.088 0.000 0.859 236 L CB -0.562 41.449 42.059 -0.080 0.000 0.973 236 L HN 0.318 nan 8.230 nan 0.000 0.451 237 D N -1.240 119.142 120.400 -0.031 0.000 2.360 237 D HA -0.032 4.601 4.640 -0.012 0.000 0.210 237 D C 0.663 176.967 176.300 0.007 0.000 1.047 237 D CA 0.195 54.189 54.000 -0.011 0.000 0.854 237 D CB 0.100 40.898 40.800 -0.004 0.000 0.936 237 D HN 0.167 nan 8.370 nan 0.000 0.514 238 D N 1.424 121.835 120.400 0.019 0.000 2.581 238 D HA -0.069 4.564 4.640 -0.012 0.000 0.238 238 D C -1.499 174.815 176.300 0.023 0.000 1.145 238 D CA -1.084 52.948 54.000 0.053 0.000 0.866 238 D CB 1.942 42.791 40.800 0.081 0.000 1.151 238 D HN -0.051 nan 8.370 nan 0.000 0.500 239 P HA -0.184 nan 4.420 nan 0.000 0.214 239 P C 1.617 178.925 177.300 0.013 0.000 1.163 239 P CA 0.639 63.747 63.100 0.012 0.000 0.889 239 P CB 0.258 31.963 31.700 0.010 0.000 0.790 240 V N -0.800 119.125 119.914 0.018 0.000 2.407 240 V HA -0.208 3.905 4.120 -0.012 0.000 0.248 240 V C 2.375 178.475 176.094 0.010 0.000 1.055 240 V CA 1.567 63.877 62.300 0.016 0.000 1.049 240 V CB -1.189 30.645 31.823 0.019 0.000 0.662 240 V HN 0.067 nan 8.190 nan 0.000 0.455 241 L N -0.209 121.013 121.223 -0.003 0.000 2.056 241 L HA -0.116 4.216 4.340 -0.012 0.000 0.207 241 L C 2.332 179.200 176.870 -0.004 0.000 1.078 241 L CA 2.065 56.893 54.840 -0.020 0.000 0.749 241 L CB -0.774 41.254 42.059 -0.052 0.000 0.901 241 L HN 0.332 nan 8.230 nan 0.000 0.433 242 C N -0.273 119.026 119.300 -0.002 0.000 2.435 242 C HA 0.024 4.477 4.460 -0.012 0.000 0.279 242 C C 2.979 177.975 174.990 0.009 0.000 1.321 242 C CA 0.461 59.478 59.018 -0.001 0.000 1.752 242 C CB -1.623 26.115 27.740 -0.004 0.000 1.959 242 C HN 0.716 nan 8.230 nan 0.000 0.500 243 A N 0.832 123.662 122.820 0.015 0.000 1.873 243 A HA -0.077 4.236 4.320 -0.012 0.000 0.215 243 A C 2.003 179.613 177.584 0.042 0.000 1.186 243 A CA 1.458 53.507 52.037 0.020 0.000 0.616 243 A CB -0.546 18.465 19.000 0.018 0.000 0.823 243 A HN 0.564 nan 8.150 nan 0.000 0.442 244 I N -0.147 120.465 120.570 0.071 0.000 2.226 244 I HA -0.266 3.897 4.170 -0.012 0.000 0.245 244 I C 2.952 179.192 176.117 0.205 0.000 1.100 244 I CA 1.022 62.418 61.300 0.159 0.000 1.374 244 I CB -0.367 37.721 38.000 0.147 0.000 1.057 244 I HN 0.354 nan 8.210 nan 0.000 0.413 245 A N 0.795 123.667 122.820 0.087 0.000 1.902 245 A HA -0.241 4.071 4.320 -0.012 0.000 0.217 245 A C 2.421 180.023 177.584 0.031 0.000 1.181 245 A CA 1.658 53.715 52.037 0.033 0.000 0.623 245 A CB -0.476 18.518 19.000 -0.010 0.000 0.818 245 A HN 0.263 nan 8.150 nan 0.000 0.443 246 K N 0.574 120.988 120.400 0.024 0.000 2.057 246 K HA -0.171 4.142 4.320 -0.012 0.000 0.207 246 K C 2.004 178.597 176.600 -0.012 0.000 1.049 246 K CA 1.987 58.273 56.287 -0.001 0.000 0.931 246 K CB -0.331 32.166 32.500 -0.004 0.000 0.714 246 K HN 0.529 nan 8.250 nan 0.000 0.440 247 K N -0.618 119.781 120.400 -0.002 0.000 2.209 247 K HA -0.153 4.160 4.320 -0.012 0.000 0.204 247 K C 0.929 177.392 176.600 -0.229 0.000 1.048 247 K CA 1.273 57.495 56.287 -0.108 0.000 0.940 247 K CB -0.036 32.389 32.500 -0.125 0.000 0.729 247 K HN 0.151 nan 8.250 nan 0.000 0.451 248 Y N -0.071 120.168 120.300 -0.101 0.000 2.467 248 Y HA 0.228 4.771 4.550 -0.012 0.000 0.250 248 Y C -0.045 175.733 175.900 -0.202 0.000 1.155 248 Y CA -0.385 57.619 58.100 -0.159 0.000 1.249 248 Y CB 0.798 39.096 38.460 -0.270 0.000 1.146 248 Y HN -0.072 nan 8.280 nan 0.000 0.524 249 K N 0.493 120.872 120.400 -0.034 0.000 3.129 249 K HA -0.193 4.120 4.320 -0.012 0.000 0.273 249 K C -0.598 175.941 176.600 -0.103 0.000 1.123 249 K CA 0.509 56.761 56.287 -0.058 0.000 0.800 249 K CB -1.095 31.377 32.500 -0.047 0.000 1.238 249 K HN 0.245 nan 8.250 nan 0.000 0.492 250 Q N -0.765 118.941 119.800 -0.156 0.000 2.378 250 Q HA 0.449 4.781 4.340 -0.012 0.000 0.276 250 Q C 0.335 176.261 176.000 -0.122 0.000 1.083 250 Q CA -0.240 55.424 55.803 -0.232 0.000 0.856 250 Q CB 1.586 29.971 28.738 -0.588 0.000 1.383 250 Q HN 0.330 nan 8.270 nan 0.000 0.458 251 T N -2.694 111.810 114.554 -0.082 0.000 2.882 251 T HA 0.282 4.625 4.350 -0.012 0.000 0.287 251 T C -1.942 172.742 174.700 -0.026 0.000 1.014 251 T CA -1.509 60.570 62.100 -0.035 0.000 1.049 251 T CB 0.868 69.731 68.868 -0.009 0.000 1.001 251 T HN 0.170 nan 8.240 nan 0.000 0.525 252 P HA -0.013 nan 4.420 nan 0.000 0.217 252 P C 1.699 178.993 177.300 -0.010 0.000 1.150 252 P CA 1.375 64.463 63.100 -0.020 0.000 0.832 252 P CB -0.265 31.418 31.700 -0.029 0.000 0.787 253 A N -0.442 122.375 122.820 -0.005 0.000 1.865 253 A HA -0.199 4.113 4.320 -0.012 0.000 0.217 253 A C 2.227 179.834 177.584 0.039 0.000 1.191 253 A CA 1.587 53.627 52.037 0.005 0.000 0.623 253 A CB -1.716 17.290 19.000 0.009 0.000 0.826 253 A HN 0.111 nan 8.150 nan 0.000 0.444 254 L N -0.547 120.717 121.223 0.068 0.000 2.083 254 L HA -0.166 4.167 4.340 -0.012 0.000 0.209 254 L C 2.498 179.506 176.870 0.231 0.000 1.083 254 L CA 1.055 55.986 54.840 0.152 0.000 0.752 254 L CB -0.355 41.821 42.059 0.195 0.000 0.899 254 L HN 0.275 nan 8.230 nan 0.000 0.433 255 V N -0.413 119.601 119.914 0.167 0.000 2.453 255 V HA -0.203 3.910 4.120 -0.012 0.000 0.247 255 V C 2.623 178.770 176.094 0.088 0.000 1.048 255 V CA 1.557 63.957 62.300 0.165 0.000 1.049 255 V CB -0.613 31.239 31.823 0.049 0.000 0.672 255 V HN 0.463 nan 8.190 nan 0.000 0.457 256 A N -0.274 122.571 122.820 0.041 0.000 1.930 256 A HA -0.137 4.175 4.320 -0.012 0.000 0.217 256 A C 2.116 179.749 177.584 0.081 0.000 1.175 256 A CA 1.794 53.847 52.037 0.026 0.000 0.627 256 A CB -0.412 18.576 19.000 -0.021 0.000 0.815 256 A HN 0.437 nan 8.150 nan 0.000 0.443 257 L N -0.459 120.792 121.223 0.046 0.000 2.044 257 L HA 0.014 4.347 4.340 -0.012 0.000 0.205 257 L C 2.370 179.208 176.870 -0.054 0.000 1.075 257 L CA 2.240 57.084 54.840 0.007 0.000 0.747 257 L CB -0.636 41.419 42.059 -0.007 0.000 0.903 257 L HN 0.357 nan 8.230 nan 0.000 0.435 258 R N -1.361 119.082 120.500 -0.096 0.000 2.105 258 R HA -0.279 4.053 4.340 -0.012 0.000 0.239 258 R C 2.295 178.509 176.300 -0.144 0.000 1.135 258 R CA 2.009 57.952 56.100 -0.261 0.000 0.967 258 R CB -1.133 28.888 30.300 -0.466 0.000 0.861 258 R HN 0.571 nan 8.270 nan 0.000 0.442 259 Y N 0.745 120.964 120.300 -0.136 0.000 2.165 259 Y HA -0.263 4.280 4.550 -0.013 0.000 0.286 259 Y C 1.851 177.702 175.900 -0.082 0.000 1.155 259 Y CA 1.978 60.023 58.100 -0.092 0.000 1.164 259 Y CB -0.134 38.297 38.460 -0.048 0.000 0.978 259 Y HN 0.140 nan 8.280 nan 0.000 0.513 260 Q N 0.382 120.113 119.800 -0.116 0.000 2.046 260 Q HA -0.152 4.180 4.340 -0.012 0.000 0.200 260 Q C 2.532 178.411 176.000 -0.201 0.000 0.975 260 Q CA 1.797 57.482 55.803 -0.197 0.000 0.836 260 Q CB -0.758 27.950 28.738 -0.049 0.000 0.896 260 Q HN 0.562 nan 8.270 nan 0.000 0.428 261 L N 0.876 121.994 121.223 -0.174 0.000 2.012 261 L HA -0.249 4.084 4.340 -0.012 0.000 0.210 261 L C 2.574 179.351 176.870 -0.155 0.000 1.073 261 L CA 1.382 56.124 54.840 -0.165 0.000 0.748 261 L CB -0.455 41.444 42.059 -0.266 0.000 0.891 261 L HN 0.306 nan 8.230 nan 0.000 0.431 262 Q N -0.054 119.629 119.800 -0.195 0.000 2.226 262 Q HA -0.188 4.145 4.340 -0.012 0.000 0.204 262 Q C 1.838 177.737 176.000 -0.169 0.000 0.975 262 Q CA 1.175 56.881 55.803 -0.162 0.000 0.866 262 Q CB -0.030 28.615 28.738 -0.154 0.000 0.915 262 Q HN 0.615 nan 8.270 nan 0.000 0.440 263 R N -1.036 119.316 120.500 -0.248 0.000 2.334 263 R HA 0.209 4.542 4.340 -0.012 0.000 0.220 263 R C 0.878 177.090 176.300 -0.147 0.000 0.917 263 R CA 0.688 56.651 56.100 -0.228 0.000 1.073 263 R CB 0.366 30.448 30.300 -0.364 0.000 1.056 263 R HN 0.157 nan 8.270 nan 0.000 0.506 264 G N 0.705 109.436 108.800 -0.115 0.000 2.159 264 G HA2 -0.230 3.722 3.960 -0.012 0.000 0.227 264 G HA3 -0.230 3.722 3.960 -0.012 0.000 0.227 264 G C -0.001 174.859 174.900 -0.066 0.000 0.986 264 G CA -0.051 45.005 45.100 -0.073 0.000 0.651 264 G HN 0.150 nan 8.290 nan 0.000 0.523 265 V N 0.857 120.720 119.914 -0.086 0.000 2.607 265 V HA 0.512 4.625 4.120 -0.012 0.000 0.289 265 V C 0.869 176.940 176.094 -0.038 0.000 1.053 265 V CA -0.562 61.701 62.300 -0.062 0.000 0.996 265 V CB 1.898 33.675 31.823 -0.078 0.000 0.995 265 V HN 0.190 nan 8.190 nan 0.000 0.476 266 V N 7.924 127.830 119.914 -0.014 0.000 2.320 266 V HA 0.290 4.403 4.120 -0.012 0.000 0.265 266 V C -1.944 174.159 176.094 0.015 0.000 1.048 266 V CA -1.368 60.938 62.300 0.011 0.000 0.865 266 V CB 1.269 33.108 31.823 0.026 0.000 1.043 266 V HN 0.773 nan 8.190 nan 0.000 0.474 267 P HA 0.398 nan 4.420 nan 0.000 0.284 267 P C -0.958 176.332 177.300 -0.017 0.000 1.258 267 P CA -0.464 62.636 63.100 -0.000 0.000 0.824 267 P CB 1.770 33.466 31.700 -0.007 0.000 1.038 268 L N 3.276 124.492 121.223 -0.012 0.000 2.317 268 L HA 0.559 4.892 4.340 -0.012 0.000 0.281 268 L C 0.521 177.367 176.870 -0.040 0.000 1.024 268 L CA -0.964 53.840 54.840 -0.060 0.000 0.810 268 L CB 1.268 43.307 42.059 -0.033 0.000 1.240 268 L HN 0.391 nan 8.230 nan 0.000 0.427 269 I N 0.326 120.843 120.570 -0.088 0.000 3.174 269 I HA 0.739 4.902 4.170 -0.012 0.000 0.313 269 I C -0.758 175.165 176.117 -0.324 0.000 1.155 269 I CA -0.830 60.403 61.300 -0.111 0.000 0.977 269 I CB 2.197 40.194 38.000 -0.005 0.000 1.248 269 I HN 0.543 nan 8.210 nan 0.000 0.453 270 R N 1.442 121.740 120.500 -0.337 0.000 2.536 270 R HA 0.691 5.024 4.340 -0.012 0.000 0.269 270 R C -1.888 174.228 176.300 -0.306 0.000 1.113 270 R CA -0.307 55.448 56.100 -0.576 0.000 0.948 270 R CB 1.760 31.737 30.300 -0.539 0.000 1.237 270 R HN 0.987 nan 8.270 nan 0.000 0.441 271 S N 3.886 119.505 115.700 -0.136 0.000 2.566 271 S HA 0.486 4.948 4.470 -0.012 0.000 0.273 271 S C -0.918 173.933 174.600 0.417 0.000 1.157 271 S CA -0.522 57.722 58.200 0.073 0.000 0.938 271 S CB 0.929 64.201 63.200 0.121 0.000 1.087 271 S HN 0.483 nan 8.310 nan 0.000 0.474 272 F N 2.786 122.779 119.950 0.073 0.000 2.664 272 F HA 0.408 4.928 4.527 -0.013 0.000 0.303 272 F C 1.168 177.012 175.800 0.073 0.000 1.092 272 F CA -0.611 57.448 58.000 0.099 0.000 1.305 272 F CB -0.217 38.819 39.000 0.060 0.000 1.054 272 F HN 0.557 nan 8.300 nan 0.000 0.565 273 N N 0.793 119.635 118.700 0.237 0.000 2.437 273 N HA 0.254 4.987 4.740 -0.012 0.000 0.259 273 N C 1.052 176.639 175.510 0.127 0.000 0.983 273 N CA 0.350 53.486 53.050 0.144 0.000 0.937 273 N CB 1.835 40.383 38.487 0.101 0.000 1.122 273 N HN 0.075 nan 8.380 nan 0.000 0.499 274 A N 4.590 127.469 122.820 0.098 0.000 1.986 274 A HA -0.168 4.145 4.320 -0.012 0.000 0.220 274 A C 2.096 179.731 177.584 0.085 0.000 1.171 274 A CA 1.229 53.315 52.037 0.083 0.000 0.640 274 A CB -0.214 18.821 19.000 0.058 0.000 0.811 274 A HN 0.660 nan 8.150 nan 0.000 0.451 275 K N -0.045 120.401 120.400 0.076 0.000 2.062 275 K HA -0.014 4.299 4.320 -0.012 0.000 0.205 275 K C 2.154 178.805 176.600 0.085 0.000 1.051 275 K CA 1.211 57.540 56.287 0.071 0.000 0.941 275 K CB -0.316 32.217 32.500 0.055 0.000 0.719 275 K HN 0.542 nan 8.250 nan 0.000 0.440 276 R N 0.111 120.665 120.500 0.089 0.000 2.115 276 R HA 0.040 4.373 4.340 -0.012 0.000 0.230 276 R C 2.444 178.827 176.300 0.139 0.000 1.111 276 R CA 0.921 57.079 56.100 0.097 0.000 0.976 276 R CB -0.210 30.137 30.300 0.078 0.000 0.870 276 R HN 0.186 nan 8.270 nan 0.000 0.445 277 I N 1.040 121.706 120.570 0.159 0.000 2.179 277 I HA -0.312 3.851 4.170 -0.012 0.000 0.242 277 I C 2.618 178.894 176.117 0.265 0.000 1.088 277 I CA 1.356 62.782 61.300 0.209 0.000 1.357 277 I CB -0.241 37.850 38.000 0.153 0.000 1.051 277 I HN 0.141 nan 8.210 nan 0.000 0.409 278 K N 1.188 121.699 120.400 0.185 0.000 2.097 278 K HA -0.254 4.059 4.320 -0.012 0.000 0.205 278 K C 2.085 178.774 176.600 0.147 0.000 1.050 278 K CA 1.639 58.023 56.287 0.161 0.000 0.938 278 K CB -0.102 32.465 32.500 0.111 0.000 0.718 278 K HN 0.272 nan 8.250 nan 0.000 0.442 279 E N 0.720 120.999 120.200 0.132 0.000 2.085 279 E HA -0.204 4.139 4.350 -0.012 0.000 0.194 279 E C 1.907 178.586 176.600 0.131 0.000 0.994 279 E CA 1.263 57.731 56.400 0.112 0.000 0.801 279 E CB -0.090 29.664 29.700 0.091 0.000 0.743 279 E HN 0.384 nan 8.360 nan 0.000 0.453 280 L N 0.792 122.120 121.223 0.175 0.000 2.362 280 L HA -0.102 4.231 4.340 -0.012 0.000 0.219 280 L C 2.678 179.638 176.870 0.150 0.000 1.134 280 L CA 1.372 56.325 54.840 0.188 0.000 0.807 280 L CB -0.571 41.656 42.059 0.279 0.000 0.927 280 L HN 0.304 nan 8.230 nan 0.000 0.447 281 T N -3.580 111.058 114.554 0.141 0.000 3.072 281 T HA -0.158 4.184 4.350 -0.012 0.000 0.266 281 T C 1.414 176.153 174.700 0.066 0.000 1.127 281 T CA 0.691 62.813 62.100 0.037 0.000 1.107 281 T CB -0.157 68.729 68.868 0.030 0.000 0.910 281 T HN 0.447 nan 8.240 nan 0.000 0.513 282 Q N 0.205 120.060 119.800 0.092 0.000 2.246 282 Q HA 0.374 4.707 4.340 -0.012 0.000 0.202 282 Q C 1.866 177.939 176.000 0.121 0.000 0.883 282 Q CA -0.210 55.662 55.803 0.116 0.000 0.952 282 Q CB 0.450 29.262 28.738 0.123 0.000 1.078 282 Q HN 0.396 nan 8.270 nan 0.000 0.493 283 V N -0.166 119.757 119.914 0.015 0.000 3.026 283 V HA -0.164 3.949 4.120 -0.012 0.000 0.265 283 V C 0.781 176.618 176.094 -0.429 0.000 1.121 283 V CA 1.508 63.708 62.300 -0.168 0.000 1.142 283 V CB -0.269 31.387 31.823 -0.279 0.000 0.730 283 V HN 0.355 nan 8.190 nan 0.000 0.503 284 F N 0.138 120.041 119.950 -0.078 0.000 2.776 284 F HA 0.250 4.770 4.527 -0.013 0.000 0.300 284 F C 2.043 177.813 175.800 -0.051 0.000 1.116 284 F CA 0.304 58.240 58.000 -0.108 0.000 1.375 284 F CB 0.043 38.998 39.000 -0.075 0.000 1.109 284 F HN 0.248 nan 8.300 nan 0.000 0.585 285 E N 0.128 120.432 120.200 0.174 0.000 2.511 285 E HA -0.003 4.340 4.350 -0.012 0.000 0.196 285 E C -0.286 176.498 176.600 0.306 0.000 1.066 285 E CA 0.255 56.785 56.400 0.217 0.000 0.871 285 E CB -0.043 29.784 29.700 0.212 0.000 0.863 285 E HN 0.414 nan 8.360 nan 0.000 0.520 286 F N -1.643 118.334 119.950 0.046 0.000 2.745 286 F HA 0.511 5.031 4.527 -0.012 0.000 0.316 286 F C -1.559 174.247 175.800 0.010 0.000 1.155 286 F CA -1.309 56.718 58.000 0.045 0.000 0.937 286 F CB 1.410 40.436 39.000 0.044 0.000 1.361 286 F HN -0.347 nan 8.300 nan 0.000 0.472 287 Q N 1.966 121.863 119.800 0.162 0.000 2.281 287 Q HA 0.495 4.828 4.340 -0.012 0.000 0.263 287 Q C -2.059 173.996 176.000 0.093 0.000 0.989 287 Q CA -0.708 55.076 55.803 -0.031 0.000 0.852 287 Q CB 2.416 31.169 28.738 0.025 0.000 1.337 287 Q HN 0.915 nan 8.270 nan 0.000 0.418 288 L N 2.500 123.688 121.223 -0.059 0.000 2.416 288 L HA 0.527 4.860 4.340 -0.012 0.000 0.272 288 L C 0.410 177.358 176.870 0.130 0.000 1.161 288 L CA -0.337 54.490 54.840 -0.021 0.000 0.845 288 L CB 0.891 42.913 42.059 -0.061 0.000 1.119 288 L HN 0.696 nan 8.230 nan 0.000 0.464 289 A N 2.417 125.392 122.820 0.258 0.000 2.322 289 A HA 0.340 4.652 4.320 -0.012 0.000 0.269 289 A C 1.267 178.933 177.584 0.136 0.000 1.094 289 A CA -0.279 51.870 52.037 0.188 0.000 0.807 289 A CB 0.696 19.816 19.000 0.200 0.000 1.047 289 A HN 0.866 nan 8.150 nan 0.000 0.487 290 S N 1.082 116.839 115.700 0.096 0.000 2.378 290 S HA -0.276 4.186 4.470 -0.012 0.000 0.229 290 S C 1.884 176.536 174.600 0.086 0.000 1.052 290 S CA 1.966 60.213 58.200 0.078 0.000 1.084 290 S CB -0.466 62.769 63.200 0.058 0.000 0.950 290 S HN 0.920 nan 8.310 nan 0.000 0.440 291 E N 1.981 122.233 120.200 0.086 0.000 2.118 291 E HA -0.242 4.101 4.350 -0.012 0.000 0.195 291 E C 1.088 177.746 176.600 0.098 0.000 0.992 291 E CA 1.543 57.991 56.400 0.080 0.000 0.804 291 E CB -0.600 29.141 29.700 0.068 0.000 0.741 291 E HN 0.537 nan 8.360 nan 0.000 0.458 292 D N 0.267 120.747 120.400 0.134 0.000 2.183 292 D HA -0.052 4.581 4.640 -0.012 0.000 0.203 292 D C 2.063 178.440 176.300 0.127 0.000 0.969 292 D CA 0.819 54.910 54.000 0.152 0.000 0.842 292 D CB 0.005 40.957 40.800 0.253 0.000 0.957 292 D HN 0.201 nan 8.370 nan 0.000 0.484 293 M N 0.703 120.386 119.600 0.139 0.000 2.132 293 M HA -0.100 4.373 4.480 -0.012 0.000 0.263 293 M C 2.010 178.411 176.300 0.169 0.000 1.065 293 M CA 1.174 56.587 55.300 0.188 0.000 1.122 293 M CB -0.614 32.077 32.600 0.153 0.000 1.365 293 M HN -0.181 nan 8.290 nan 0.000 0.411 294 K N 0.474 120.943 120.400 0.115 0.000 2.147 294 K HA -0.022 4.291 4.320 -0.012 0.000 0.205 294 K C 2.032 178.674 176.600 0.071 0.000 1.049 294 K CA 1.455 57.796 56.287 0.090 0.000 0.936 294 K CB -0.548 31.993 32.500 0.068 0.000 0.722 294 K HN 0.338 nan 8.250 nan 0.000 0.446 295 A N 0.473 123.330 122.820 0.062 0.000 1.855 295 A HA -0.102 4.211 4.320 -0.012 0.000 0.215 295 A C 2.090 179.677 177.584 0.005 0.000 1.191 295 A CA 1.266 53.326 52.037 0.038 0.000 0.613 295 A CB -0.651 18.376 19.000 0.045 0.000 0.829 295 A HN 0.194 nan 8.150 nan 0.000 0.442 296 L N -0.439 120.764 121.223 -0.033 0.000 2.083 296 L HA -0.172 4.161 4.340 -0.012 0.000 0.209 296 L C 1.944 178.704 176.870 -0.184 0.000 1.083 296 L CA 1.208 55.932 54.840 -0.193 0.000 0.752 296 L CB -0.604 41.213 42.059 -0.405 0.000 0.899 296 L HN 0.302 nan 8.230 nan 0.000 0.433 297 D N 0.242 120.646 120.400 0.006 0.000 2.218 297 D HA -0.136 4.497 4.640 -0.012 0.000 0.204 297 D C 2.082 178.422 176.300 0.066 0.000 0.976 297 D CA 1.465 55.534 54.000 0.115 0.000 0.853 297 D CB -0.095 40.800 40.800 0.158 0.000 0.939 297 D HN 0.383 nan 8.370 nan 0.000 0.481 298 G N 0.103 108.927 108.800 0.040 0.000 2.650 298 G HA2 -0.084 3.868 3.960 -0.012 0.000 0.214 298 G HA3 -0.084 3.868 3.960 -0.012 0.000 0.214 298 G C 1.621 176.546 174.900 0.041 0.000 1.136 298 G CA -0.128 44.995 45.100 0.038 0.000 0.789 298 G HN 0.260 nan 8.290 nan 0.000 0.536 299 L N 0.161 121.411 121.223 0.044 0.000 2.478 299 L HA 0.076 4.409 4.340 -0.012 0.000 0.223 299 L C 1.144 178.121 176.870 0.179 0.000 1.140 299 L CA -0.375 54.530 54.840 0.108 0.000 0.842 299 L CB -0.425 41.706 42.059 0.119 0.000 0.953 299 L HN 0.134 nan 8.230 nan 0.000 0.452 300 N N 1.700 120.479 118.700 0.133 0.000 2.412 300 N HA -0.093 4.640 4.740 -0.012 0.000 0.258 300 N C 0.838 176.405 175.510 0.095 0.000 1.236 300 N CA 0.354 53.493 53.050 0.149 0.000 0.882 300 N CB 0.407 38.959 38.487 0.108 0.000 1.066 300 N HN 0.218 nan 8.380 nan 0.000 0.465 301 R N 1.353 121.916 120.500 0.105 0.000 2.592 301 R HA 0.258 4.590 4.340 -0.012 0.000 0.439 301 R C -0.442 175.903 176.300 0.074 0.000 0.995 301 R CA -0.578 55.539 56.100 0.028 0.000 1.141 301 R CB -0.705 29.531 30.300 -0.106 0.000 1.495 301 R HN 0.396 nan 8.270 nan 0.000 0.579 302 N N 1.193 119.950 118.700 0.095 0.000 2.699 302 N HA -0.250 4.483 4.740 -0.012 0.000 0.256 302 N C -1.531 174.028 175.510 0.081 0.000 0.993 302 N CA 1.071 54.158 53.050 0.061 0.000 0.759 302 N CB -1.018 37.480 38.487 0.018 0.000 0.906 302 N HN 0.496 nan 8.380 nan 0.000 0.541 303 F N 0.619 120.571 119.950 0.002 0.000 2.411 303 F HA 0.442 4.962 4.527 -0.011 0.000 0.352 303 F C 0.493 176.277 175.800 -0.027 0.000 1.123 303 F CA -0.912 57.057 58.000 -0.051 0.000 1.044 303 F CB 0.778 39.708 39.000 -0.117 0.000 1.135 303 F HN -0.074 nan 8.300 nan 0.000 0.461 304 R N 5.429 125.388 120.500 -0.901 0.000 2.346 304 R HA 0.212 4.545 4.340 -0.012 0.000 0.311 304 R C -0.313 175.484 176.300 -0.838 0.000 0.983 304 R CA -0.481 55.252 56.100 -0.612 0.000 0.880 304 R CB 1.118 31.172 30.300 -0.410 0.000 1.100 304 R HN 0.784 nan 8.270 nan 0.000 0.453 305 Y N 0.295 120.499 120.300 -0.161 0.000 2.448 305 Y HA 0.024 4.566 4.550 -0.013 0.000 0.289 305 Y C 0.886 176.929 175.900 0.239 0.000 1.114 305 Y CA 0.433 58.548 58.100 0.025 0.000 1.235 305 Y CB 0.301 38.857 38.460 0.160 0.000 1.045 305 Y HN 0.436 nan 8.280 nan 0.000 0.554 306 N N 0.585 119.572 118.700 0.477 0.000 2.707 306 N HA 0.107 4.839 4.740 -0.012 0.000 0.235 306 N C -0.102 175.646 175.510 0.396 0.000 1.028 306 N CA -0.045 53.377 53.050 0.619 0.000 0.906 306 N CB -0.082 38.875 38.487 0.783 0.000 1.131 306 N HN 0.062 nan 8.380 nan 0.000 0.509 307 N N 2.312 121.225 118.700 0.355 0.000 2.463 307 N HA 0.003 4.736 4.740 -0.012 0.000 0.181 307 N C 0.164 175.976 175.510 0.502 0.000 1.078 307 N CA 0.647 53.897 53.050 0.332 0.000 0.902 307 N CB 0.085 38.676 38.487 0.173 0.000 0.970 307 N HN 0.644 nan 8.380 nan 0.000 0.451 308 A N 1.130 124.113 122.820 0.272 0.000 2.791 308 A HA -0.247 4.066 4.320 -0.012 0.000 0.292 308 A C 1.205 178.628 177.584 -0.268 0.000 1.487 308 A CA 0.879 52.704 52.037 -0.353 0.000 0.760 308 A CB -2.163 16.803 19.000 -0.057 0.000 1.031 308 A HN 0.352 nan 8.150 nan 0.000 0.503 309 K N -1.322 118.955 120.400 -0.205 0.000 2.432 309 K HA -0.036 4.277 4.320 -0.012 0.000 0.196 309 K C 1.215 177.782 176.600 -0.056 0.000 1.038 309 K CA 1.539 57.814 56.287 -0.020 0.000 0.986 309 K CB -0.161 32.374 32.500 0.058 0.000 0.782 309 K HN 1.016 nan 8.250 nan 0.000 0.485 310 Y N -2.560 117.784 120.300 0.074 0.000 2.632 310 Y HA 0.038 4.579 4.550 -0.015 0.000 0.301 310 Y C 1.046 176.834 175.900 -0.188 0.000 1.172 310 Y CA 0.005 57.984 58.100 -0.200 0.000 1.328 310 Y CB -0.506 37.644 38.460 -0.517 0.000 1.016 310 Y HN -0.113 nan 8.280 nan 0.000 0.529 311 F N 1.005 120.933 119.950 -0.037 0.000 2.641 311 F HA 0.209 4.726 4.527 -0.017 0.000 0.302 311 F C 0.591 176.487 175.800 0.160 0.000 1.098 311 F CA -0.831 57.227 58.000 0.098 0.000 1.318 311 F CB -0.243 38.645 39.000 -0.186 0.000 1.035 311 F HN -0.025 nan 8.300 nan 0.000 0.551 312 D N 0.633 121.173 120.400 0.233 0.000 3.750 312 D HA -0.330 4.303 4.640 -0.012 0.000 0.149 312 D C 0.644 177.060 176.300 0.193 0.000 0.867 312 D CA 2.251 56.363 54.000 0.186 0.000 1.010 312 D CB -0.791 40.122 40.800 0.189 0.000 0.462 312 D HN 0.379 nan 8.370 nan 0.000 0.436 313 D N -0.341 120.171 120.400 0.186 0.000 2.615 313 D HA 0.080 4.712 4.640 -0.012 0.000 0.236 313 D C 0.311 176.656 176.300 0.077 0.000 1.233 313 D CA -0.363 53.708 54.000 0.119 0.000 0.829 313 D CB -0.603 40.254 40.800 0.095 0.000 1.024 313 D HN 0.422 nan 8.370 nan 0.000 0.490 314 H N 2.471 121.520 119.070 -0.034 0.000 3.140 314 H HA -0.025 4.523 4.556 -0.013 0.000 0.316 314 H C -1.102 173.995 175.328 -0.384 0.000 0.986 314 H CA -0.768 55.020 56.048 -0.433 0.000 1.397 314 H CB 1.222 30.810 29.762 -0.290 0.000 1.377 314 H HN 0.034 nan 8.280 nan 0.000 0.585 315 P HA -0.145 nan 4.420 nan 0.000 0.221 315 P C 0.293 177.574 177.300 -0.030 0.000 1.145 315 P CA 1.067 64.068 63.100 -0.166 0.000 0.795 315 P CB 0.519 32.073 31.700 -0.244 0.000 0.775 316 N N -1.233 117.533 118.700 0.110 0.000 2.251 316 N HA -0.013 4.719 4.740 -0.012 0.000 0.217 316 N C 0.533 175.848 175.510 -0.325 0.000 1.124 316 N CA -0.069 52.882 53.050 -0.165 0.000 0.843 316 N CB -0.875 37.441 38.487 -0.284 0.000 1.024 316 N HN 0.296 nan 8.380 nan 0.000 0.501 317 H N 3.256 122.143 119.070 -0.304 0.000 3.107 317 H HA 0.006 4.554 4.556 -0.012 0.000 0.301 317 H C -1.122 173.988 175.328 -0.363 0.000 0.981 317 H CA -0.530 55.294 56.048 -0.373 0.000 1.443 317 H CB 1.316 30.943 29.762 -0.225 0.000 1.479 317 H HN 0.117 nan 8.280 nan 0.000 0.564 318 P HA -0.107 nan 4.420 nan 0.000 0.219 318 P C -0.000 177.311 177.300 0.019 0.000 1.150 318 P CA 0.947 63.850 63.100 -0.329 0.000 0.814 318 P CB 0.310 31.684 31.700 -0.544 0.000 0.787 319 F N 0.000 120.119 119.950 0.282 0.000 2.286 319 F HA 0.000 4.521 4.527 -0.009 0.000 0.279 319 F CA 0.000 58.105 58.000 0.175 0.000 1.383 319 F CB 0.000 39.118 39.000 0.197 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574