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 3ge8_1_F DATA FIRST_RESID 3 DATA SEQUENCE FESKKPMRTW SHLAEMRKKP SEYDIVSRKL HYSTNNPDSP WELSPDSPMN DATA SEQUENCE LWYKQYRNAS PLKHDNWDAF TDPDQLVYRT YNLMQDGQES YVQSLFDQFN DATA SEQUENCE EREHDQMVRE GWEHTMARCY SPLRYLFHCL QMSSAYVQQM APASTISNCC DATA SEQUENCE ILQTADSLRW LTHTAYRTHE LSLTYPDAGL GEHERELWEK EPGWQGLREL DATA SEQUENCE MEKQLTAFDW GEAFVSLNLV VKPMIVESIF KPLQQQAWEN NDTLLPLLID DATA SEQUENCE SQLKDAERHS RWSKALVKHA LENPDNHAVI EGWIEKWRPL ADRAAEAYLS DATA SEQUENCE MLSSD 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.803 175.800 0.005 0.000 0.967 3 F CA 0.000 58.003 58.000 0.005 0.000 1.383 3 F CB 0.000 39.002 39.000 0.004 0.000 1.145 4 E N 0.138 120.452 120.200 0.191 0.000 2.249 4 E HA 0.602 4.951 4.350 -0.002 0.000 0.263 4 E C -1.042 175.618 176.600 0.101 0.000 0.950 4 E CA -1.252 55.214 56.400 0.109 0.000 0.827 4 E CB 2.279 32.018 29.700 0.066 0.000 1.220 4 E HN 0.375 nan 8.360 nan 0.000 0.411 5 S N 0.756 116.495 115.700 0.065 0.000 2.537 5 S HA 0.293 4.762 4.470 -0.002 0.000 0.275 5 S C -0.718 173.907 174.600 0.041 0.000 1.272 5 S CA -0.324 57.905 58.200 0.048 0.000 1.050 5 S CB 0.249 63.469 63.200 0.033 0.000 0.961 5 S HN 0.359 nan 8.310 nan 0.000 0.496 6 K N 2.650 123.072 120.400 0.038 0.000 2.469 6 K HA 0.401 4.720 4.320 -0.002 0.000 0.254 6 K C -0.907 175.708 176.600 0.025 0.000 0.939 6 K CA -0.903 55.404 56.287 0.034 0.000 0.812 6 K CB 1.797 34.322 32.500 0.043 0.000 1.301 6 K HN 0.552 nan 8.250 nan 0.000 0.433 7 K N 1.706 122.118 120.400 0.020 0.000 2.202 7 K HA 0.252 4.571 4.320 -0.002 0.000 0.264 7 K C -2.282 174.326 176.600 0.013 0.000 1.010 7 K CA -1.609 54.685 56.287 0.013 0.000 0.940 7 K CB 0.012 32.517 32.500 0.008 0.000 0.983 7 K HN 0.328 nan 8.250 nan 0.000 0.475 8 P HA -0.050 nan 4.420 nan 0.000 0.265 8 P C -0.705 176.594 177.300 -0.002 0.000 1.187 8 P CA 0.538 63.641 63.100 0.005 0.000 0.766 8 P CB 0.438 32.136 31.700 -0.004 0.000 0.820 9 M N 1.948 121.547 119.600 -0.001 0.000 2.444 9 M HA 0.302 4.781 4.480 -0.002 0.000 0.319 9 M C 1.679 177.949 176.300 -0.050 0.000 1.183 9 M CA -0.398 54.894 55.300 -0.014 0.000 1.032 9 M CB 1.438 34.043 32.600 0.007 0.000 1.569 9 M HN 0.318 nan 8.290 nan 0.000 0.468 10 R N -0.736 119.725 120.500 -0.066 0.000 2.276 10 R HA 0.132 4.471 4.340 -0.002 0.000 0.203 10 R C 0.608 176.807 176.300 -0.168 0.000 1.017 10 R CA 0.610 56.651 56.100 -0.098 0.000 1.010 10 R CB -0.039 30.213 30.300 -0.081 0.000 0.900 10 R HN 0.666 nan 8.270 nan 0.000 0.469 11 T N -1.419 113.025 114.554 -0.183 0.000 2.626 11 T HA 0.289 4.638 4.350 -0.002 0.000 0.299 11 T C -1.489 173.080 174.700 -0.218 0.000 1.181 11 T CA -0.999 60.905 62.100 -0.326 0.000 1.053 11 T CB 0.218 68.918 68.868 -0.280 0.000 1.566 11 T HN 0.312 nan 8.240 nan 0.000 0.486 12 W N 2.020 123.268 121.300 -0.085 0.000 2.209 12 W HA 0.203 4.862 4.660 -0.002 0.000 0.344 12 W C 2.114 178.587 176.519 -0.077 0.000 1.285 12 W CA -0.026 57.285 57.345 -0.058 0.000 1.267 12 W CB 0.331 29.764 29.460 -0.045 0.000 1.167 12 W HN 0.847 nan 8.180 nan 0.000 0.574 13 S N 0.584 116.455 115.700 0.285 0.000 2.374 13 S HA -0.375 4.094 4.470 -0.002 0.000 0.227 13 S C 1.404 176.097 174.600 0.154 0.000 1.037 13 S CA 1.911 60.214 58.200 0.173 0.000 1.024 13 S CB -0.979 62.320 63.200 0.164 0.000 0.861 13 S HN 0.766 nan 8.310 nan 0.000 0.456 14 H N 0.595 119.750 119.070 0.141 0.000 2.524 14 H HA 0.313 4.868 4.556 -0.002 0.000 0.282 14 H C 1.606 176.999 175.328 0.107 0.000 1.016 14 H CA 0.934 57.042 56.048 0.100 0.000 1.270 14 H CB -0.303 29.502 29.762 0.071 0.000 1.394 14 H HN 0.380 nan 8.280 nan 0.000 0.568 15 L N -0.011 121.041 121.223 -0.286 0.000 2.616 15 L HA 0.385 4.724 4.340 -0.002 0.000 0.229 15 L C 2.237 179.058 176.870 -0.083 0.000 1.110 15 L CA 0.363 55.073 54.840 -0.218 0.000 0.884 15 L CB 0.096 41.981 42.059 -0.290 0.000 1.115 15 L HN 0.449 nan 8.230 nan 0.000 0.481 16 A N -0.120 122.674 122.820 -0.042 0.000 2.216 16 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 16 A C 1.753 179.333 177.584 -0.006 0.000 1.160 16 A CA 0.952 52.976 52.037 -0.022 0.000 0.725 16 A CB -0.141 18.858 19.000 -0.001 0.000 0.784 16 A HN 0.256 nan 8.150 nan 0.000 0.472 17 E N -0.478 119.725 120.200 0.005 0.000 2.479 17 E HA 0.126 4.475 4.350 -0.002 0.000 0.193 17 E C 0.337 176.943 176.600 0.010 0.000 1.049 17 E CA -0.032 56.376 56.400 0.013 0.000 0.870 17 E CB -0.229 29.488 29.700 0.027 0.000 0.944 17 E HN 0.650 nan 8.360 nan 0.000 0.492 18 M N 0.538 120.139 119.600 0.001 0.000 2.249 18 M HA 0.030 4.509 4.480 -0.002 0.000 0.340 18 M C 1.516 177.816 176.300 0.001 0.000 1.166 18 M CA 0.486 55.788 55.300 0.003 0.000 1.115 18 M CB 0.736 33.332 32.600 -0.007 0.000 1.606 18 M HN -0.146 nan 8.290 nan 0.000 0.448 19 R N 1.786 122.290 120.500 0.007 0.000 2.062 19 R HA 0.000 4.339 4.340 -0.002 0.000 0.226 19 R C 0.942 177.241 176.300 -0.002 0.000 1.125 19 R CA 1.205 57.307 56.100 0.004 0.000 0.966 19 R CB -0.234 30.071 30.300 0.008 0.000 0.861 19 R HN 0.690 nan 8.270 nan 0.000 0.433 20 K N 2.196 122.596 120.400 -0.000 0.000 2.138 20 K HA 0.116 4.435 4.320 -0.002 0.000 0.251 20 K C -0.246 176.346 176.600 -0.014 0.000 1.015 20 K CA -0.430 55.855 56.287 -0.005 0.000 0.917 20 K CB 0.185 32.685 32.500 -0.000 0.000 1.021 20 K HN 0.071 nan 8.250 nan 0.000 0.485 21 K N 2.670 123.058 120.400 -0.019 0.000 2.472 21 K HA 0.045 4.364 4.320 -0.002 0.000 0.280 21 K C -1.896 174.687 176.600 -0.028 0.000 1.028 21 K CA -1.131 55.137 56.287 -0.031 0.000 1.045 21 K CB 0.319 32.800 32.500 -0.032 0.000 0.902 21 K HN 0.548 nan 8.250 nan 0.000 0.478 22 P HA -0.043 nan 4.420 nan 0.000 0.268 22 P C -0.604 176.685 177.300 -0.017 0.000 1.204 22 P CA -0.182 62.899 63.100 -0.032 0.000 0.768 22 P CB 0.975 32.631 31.700 -0.074 0.000 0.842 23 S N 1.086 116.801 115.700 0.026 0.000 2.624 23 S HA 0.069 4.539 4.470 -0.002 0.000 0.263 23 S C 1.334 175.968 174.600 0.057 0.000 1.287 23 S CA -0.476 57.752 58.200 0.046 0.000 0.990 23 S CB 0.952 64.202 63.200 0.083 0.000 0.950 23 S HN 0.599 nan 8.310 nan 0.000 0.561 24 E N 0.152 120.389 120.200 0.061 0.000 2.086 24 E HA -0.303 4.046 4.350 -0.002 0.000 0.205 24 E C 1.708 178.373 176.600 0.107 0.000 1.027 24 E CA 1.966 58.410 56.400 0.073 0.000 0.830 24 E CB -0.378 29.368 29.700 0.077 0.000 0.751 24 E HN 0.832 nan 8.360 nan 0.000 0.456 25 Y N 1.938 122.251 120.300 0.022 0.000 2.081 25 Y HA -0.297 4.253 4.550 -0.002 0.000 0.280 25 Y C 1.974 177.895 175.900 0.035 0.000 1.163 25 Y CA 2.350 60.461 58.100 0.020 0.000 1.135 25 Y CB -0.340 38.118 38.460 -0.004 0.000 0.970 25 Y HN 0.112 nan 8.280 nan 0.000 0.498 26 D N 0.336 120.789 120.400 0.089 0.000 2.104 26 D HA -0.232 4.407 4.640 -0.002 0.000 0.194 26 D C 2.331 178.658 176.300 0.046 0.000 0.994 26 D CA 2.143 56.160 54.000 0.029 0.000 0.830 26 D CB -0.448 40.400 40.800 0.079 0.000 0.959 26 D HN 0.486 nan 8.370 nan 0.000 0.452 27 I N 0.767 121.389 120.570 0.087 0.000 2.286 27 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 27 I C 2.331 178.644 176.117 0.328 0.000 1.115 27 I CA 0.865 62.311 61.300 0.244 0.000 1.392 27 I CB 0.005 38.056 38.000 0.085 0.000 1.065 27 I HN -0.036 nan 8.210 nan 0.000 0.418 28 V N -4.247 115.726 119.914 0.098 0.000 3.660 28 V HA 0.205 4.324 4.120 -0.002 0.000 0.276 28 V C 1.439 177.477 176.094 -0.093 0.000 1.317 28 V CA 0.821 63.147 62.300 0.044 0.000 1.097 28 V CB 0.388 32.233 31.823 0.035 0.000 0.863 28 V HN 0.261 nan 8.190 nan 0.000 0.438 29 S N -0.627 114.942 115.700 -0.219 0.000 2.593 29 S HA 0.386 4.855 4.470 -0.002 0.000 0.235 29 S C 0.814 175.240 174.600 -0.290 0.000 1.059 29 S CA -0.360 57.627 58.200 -0.354 0.000 0.953 29 S CB 0.342 63.091 63.200 -0.752 0.000 0.897 29 S HN 0.507 nan 8.310 nan 0.000 0.507 30 R N 2.109 122.504 120.500 -0.174 0.000 2.349 30 R HA 0.378 4.717 4.340 -0.002 0.000 0.299 30 R C -0.389 175.836 176.300 -0.124 0.000 1.027 30 R CA -0.315 55.738 56.100 -0.077 0.000 0.958 30 R CB 0.395 30.757 30.300 0.103 0.000 1.047 30 R HN 0.135 nan 8.270 nan 0.000 0.468 31 K N 2.386 122.689 120.400 -0.162 0.000 3.393 31 K HA -0.172 4.147 4.320 -0.002 0.000 0.272 31 K C -0.143 176.293 176.600 -0.274 0.000 1.004 31 K CA 0.224 56.371 56.287 -0.233 0.000 0.764 31 K CB -0.804 31.482 32.500 -0.356 0.000 1.373 31 K HN 0.613 nan 8.250 nan 0.000 0.458 32 L N 0.149 121.219 121.223 -0.256 0.000 2.701 32 L HA 0.150 4.489 4.340 -0.002 0.000 0.238 32 L C 0.476 177.292 176.870 -0.090 0.000 1.106 32 L CA -0.593 54.131 54.840 -0.194 0.000 0.898 32 L CB 0.157 42.092 42.059 -0.207 0.000 1.188 32 L HN 0.253 nan 8.230 nan 0.000 0.508 33 H N 0.892 119.861 119.070 -0.170 0.000 3.015 33 H HA 0.036 4.591 4.556 -0.002 0.000 0.268 33 H C 0.414 175.580 175.328 -0.271 0.000 1.113 33 H CA -0.319 55.563 56.048 -0.277 0.000 1.479 33 H CB 0.309 29.903 29.762 -0.280 0.000 1.493 33 H HN 0.204 nan 8.280 nan 0.000 0.486 34 Y N 0.593 120.861 120.300 -0.053 0.000 2.523 34 Y HA 0.017 4.566 4.550 -0.001 0.000 0.279 34 Y C 1.871 177.631 175.900 -0.233 0.000 1.139 34 Y CA 0.278 58.306 58.100 -0.120 0.000 1.296 34 Y CB -0.156 38.248 38.460 -0.092 0.000 1.045 34 Y HN 0.400 nan 8.280 nan 0.000 0.538 35 S N -0.110 115.120 115.700 -0.784 0.000 2.603 35 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 35 S C 1.419 175.672 174.600 -0.579 0.000 0.972 35 S CA 0.831 58.449 58.200 -0.971 0.000 0.935 35 S CB -1.221 60.821 63.200 -1.930 0.000 0.769 35 S HN 0.629 nan 8.310 nan 0.000 0.536 36 T N -1.668 112.691 114.554 -0.325 0.000 3.086 36 T HA 0.253 4.602 4.350 -0.002 0.000 0.250 36 T C 1.325 175.971 174.700 -0.088 0.000 1.074 36 T CA -0.187 61.812 62.100 -0.168 0.000 0.988 36 T CB -0.243 68.581 68.868 -0.074 0.000 0.988 36 T HN 0.219 nan 8.240 nan 0.000 0.530 37 N N 2.554 121.206 118.700 -0.081 0.000 2.106 37 N HA -0.016 4.723 4.740 -0.002 0.000 0.188 37 N C 0.536 176.028 175.510 -0.030 0.000 1.029 37 N CA 0.950 53.981 53.050 -0.031 0.000 0.848 37 N CB -0.344 38.140 38.487 -0.005 0.000 1.007 37 N HN 0.412 nan 8.380 nan 0.000 0.423 38 N N 0.791 119.460 118.700 -0.051 0.000 2.511 38 N HA 0.225 4.964 4.740 -0.002 0.000 0.249 38 N C -2.138 173.344 175.510 -0.047 0.000 0.971 38 N CA -1.996 51.031 53.050 -0.038 0.000 0.938 38 N CB 1.795 40.263 38.487 -0.033 0.000 1.131 38 N HN -0.141 nan 8.380 nan 0.000 0.505 39 P HA -0.078 nan 4.420 nan 0.000 0.218 39 P C 0.586 177.882 177.300 -0.006 0.000 1.148 39 P CA 0.989 64.084 63.100 -0.008 0.000 0.822 39 P CB 0.475 32.182 31.700 0.012 0.000 0.784 40 D N -1.346 119.051 120.400 -0.005 0.000 2.194 40 D HA -0.012 4.627 4.640 -0.002 0.000 0.204 40 D C -0.015 176.288 176.300 0.004 0.000 0.964 40 D CA 0.930 54.933 54.000 0.005 0.000 0.846 40 D CB 0.007 40.813 40.800 0.009 0.000 0.962 40 D HN -0.103 nan 8.370 nan 0.000 0.490 41 S N 0.015 115.705 115.700 -0.018 0.000 2.279 41 S HA 0.269 4.738 4.470 -0.002 0.000 0.176 41 S C -2.154 172.383 174.600 -0.105 0.000 1.554 41 S CA -0.936 57.251 58.200 -0.021 0.000 1.242 41 S CB 1.838 65.041 63.200 0.005 0.000 1.163 41 S HN 0.009 nan 8.310 nan 0.000 0.449 42 P HA -0.061 nan 4.420 nan 0.000 0.215 42 P C -0.276 176.614 177.300 -0.684 0.000 1.157 42 P CA 1.266 64.046 63.100 -0.532 0.000 0.874 42 P CB 0.230 31.514 31.700 -0.692 0.000 0.790 43 W N -1.487 119.764 121.300 -0.081 0.000 2.578 43 W HA 0.376 5.035 4.660 -0.002 0.000 0.353 43 W C 0.596 177.116 176.519 0.002 0.000 1.088 43 W CA -0.820 56.495 57.345 -0.050 0.000 1.235 43 W CB 0.462 29.855 29.460 -0.112 0.000 1.362 43 W HN -0.335 nan 8.180 nan 0.000 0.592 44 E N 2.223 122.607 120.200 0.307 0.000 2.222 44 E HA 0.290 4.639 4.350 -0.002 0.000 0.312 44 E C -1.038 175.631 176.600 0.114 0.000 1.263 44 E CA 0.361 56.852 56.400 0.153 0.000 1.356 44 E CB -0.758 29.006 29.700 0.107 0.000 1.180 44 E HN 0.353 nan 8.360 nan 0.000 0.494 45 L N -0.639 120.654 121.223 0.116 0.000 2.485 45 L HA 0.421 4.760 4.340 -0.002 0.000 0.245 45 L C 0.100 177.013 176.870 0.071 0.000 1.137 45 L CA -1.471 53.422 54.840 0.087 0.000 0.954 45 L CB 1.209 43.329 42.059 0.102 0.000 1.560 45 L HN -0.117 nan 8.230 nan 0.000 0.403 46 S N 0.650 116.386 115.700 0.059 0.000 2.546 46 S HA 0.081 4.550 4.470 -0.002 0.000 0.290 46 S C -1.768 172.872 174.600 0.066 0.000 1.290 46 S CA -0.802 57.430 58.200 0.053 0.000 1.069 46 S CB 0.709 63.935 63.200 0.045 0.000 0.846 46 S HN 0.286 nan 8.310 nan 0.000 0.495 47 P HA -0.040 nan 4.420 nan 0.000 0.222 47 P C 0.139 177.480 177.300 0.067 0.000 1.147 47 P CA 1.037 64.171 63.100 0.056 0.000 0.790 47 P CB 0.058 31.781 31.700 0.039 0.000 0.780 48 D N -1.145 119.292 120.400 0.063 0.000 2.358 48 D HA 0.037 4.676 4.640 -0.002 0.000 0.224 48 D C 0.481 176.830 176.300 0.081 0.000 1.123 48 D CA 0.190 54.230 54.000 0.067 0.000 0.833 48 D CB 0.116 40.946 40.800 0.050 0.000 0.946 48 D HN 0.227 nan 8.370 nan 0.000 0.505 49 S N 1.145 116.901 115.700 0.094 0.000 2.584 49 S HA 0.108 4.577 4.470 -0.002 0.000 0.270 49 S C -1.615 173.059 174.600 0.125 0.000 1.346 49 S CA -0.886 57.370 58.200 0.094 0.000 1.018 49 S CB 1.681 64.933 63.200 0.088 0.000 0.899 49 S HN -0.220 nan 8.310 nan 0.000 0.542 50 P HA -0.082 nan 4.420 nan 0.000 0.216 50 P C 1.446 178.884 177.300 0.230 0.000 1.150 50 P CA 0.960 64.149 63.100 0.148 0.000 0.837 50 P CB -0.036 31.724 31.700 0.099 0.000 0.786 51 M N -0.913 118.809 119.600 0.203 0.000 2.254 51 M HA -0.034 4.445 4.480 -0.002 0.000 0.265 51 M C 1.545 178.164 176.300 0.531 0.000 1.066 51 M CA 1.486 56.982 55.300 0.325 0.000 1.123 51 M CB -1.033 31.631 32.600 0.106 0.000 1.388 51 M HN -0.229 nan 8.290 nan 0.000 0.425 52 N N 0.166 119.102 118.700 0.394 0.000 2.104 52 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 52 N C 1.677 177.358 175.510 0.284 0.000 1.024 52 N CA 1.487 54.729 53.050 0.320 0.000 0.853 52 N CB -0.473 38.133 38.487 0.199 0.000 1.008 52 N HN 0.396 nan 8.380 nan 0.000 0.424 53 L N -0.689 120.683 121.223 0.249 0.000 2.093 53 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 53 L C 2.446 179.439 176.870 0.204 0.000 1.085 53 L CA 0.776 55.723 54.840 0.179 0.000 0.755 53 L CB -0.393 41.751 42.059 0.141 0.000 0.904 53 L HN 0.351 nan 8.230 nan 0.000 0.435 54 W N 0.527 121.935 121.300 0.181 0.000 2.335 54 W HA -0.283 4.376 4.660 -0.002 0.000 0.311 54 W C 2.372 179.012 176.519 0.201 0.000 1.213 54 W CA 1.753 59.225 57.345 0.213 0.000 1.274 54 W CB -0.502 29.105 29.460 0.246 0.000 1.148 54 W HN 0.142 nan 8.180 nan 0.000 0.498 55 Y N 0.776 121.305 120.300 0.381 0.000 2.314 55 Y HA -0.117 4.432 4.550 -0.001 0.000 0.293 55 Y C 2.614 178.559 175.900 0.076 0.000 1.129 55 Y CA 1.945 60.192 58.100 0.245 0.000 1.201 55 Y CB -0.557 38.024 38.460 0.201 0.000 0.999 55 Y HN -0.117 nan 8.280 nan 0.000 0.541 56 K N -0.144 120.357 120.400 0.169 0.000 2.057 56 K HA -0.242 4.077 4.320 -0.002 0.000 0.206 56 K C 2.107 178.691 176.600 -0.026 0.000 1.050 56 K CA 1.559 57.884 56.287 0.064 0.000 0.935 56 K CB -0.176 32.354 32.500 0.050 0.000 0.715 56 K HN 0.378 nan 8.250 nan 0.000 0.439 57 Q N -0.255 119.450 119.800 -0.158 0.000 2.049 57 Q HA -0.149 4.190 4.340 -0.002 0.000 0.198 57 Q C 1.321 177.096 176.000 -0.377 0.000 0.971 57 Q CA 1.525 57.099 55.803 -0.382 0.000 0.833 57 Q CB 0.123 28.407 28.738 -0.756 0.000 0.896 57 Q HN 0.324 nan 8.270 nan 0.000 0.434 58 Y N -0.852 119.346 120.300 -0.169 0.000 2.497 58 Y HA 0.184 4.733 4.550 -0.002 0.000 0.265 58 Y C 2.106 178.048 175.900 0.070 0.000 1.111 58 Y CA 0.347 58.371 58.100 -0.126 0.000 1.288 58 Y CB 0.256 38.500 38.460 -0.359 0.000 1.082 58 Y HN 0.062 nan 8.280 nan 0.000 0.536 59 R N 0.012 120.624 120.500 0.188 0.000 2.009 59 R HA 0.006 4.345 4.340 -0.002 0.000 0.206 59 R C 1.530 177.998 176.300 0.280 0.000 1.356 59 R CA 0.820 57.081 56.100 0.267 0.000 1.088 59 R CB -0.170 30.179 30.300 0.081 0.000 0.959 59 R HN 0.090 nan 8.270 nan 0.000 0.469 60 N N 1.429 120.234 118.700 0.174 0.000 2.094 60 N HA -0.159 4.580 4.740 -0.002 0.000 0.191 60 N C 1.338 176.955 175.510 0.178 0.000 1.023 60 N CA 1.847 54.996 53.050 0.165 0.000 0.857 60 N CB -0.422 38.125 38.487 0.100 0.000 1.013 60 N HN 0.372 nan 8.380 nan 0.000 0.426 61 A N -0.004 122.894 122.820 0.130 0.000 2.259 61 A HA 0.106 4.425 4.320 -0.002 0.000 0.208 61 A C 0.977 178.658 177.584 0.162 0.000 1.201 61 A CA -0.134 51.969 52.037 0.111 0.000 0.824 61 A CB -0.347 18.675 19.000 0.036 0.000 0.838 61 A HN 0.198 nan 8.150 nan 0.000 0.485 62 S N 0.852 116.697 115.700 0.242 0.000 2.558 62 S HA 0.182 4.651 4.470 -0.002 0.000 0.288 62 S C -0.973 173.776 174.600 0.248 0.000 1.318 62 S CA -0.745 57.610 58.200 0.260 0.000 1.056 62 S CB 0.677 64.026 63.200 0.249 0.000 0.853 62 S HN 0.334 nan 8.310 nan 0.000 0.505 63 P HA 0.048 nan 4.420 nan 0.000 0.233 63 P C 0.219 177.590 177.300 0.118 0.000 1.167 63 P CA 0.154 63.331 63.100 0.129 0.000 0.770 63 P CB -0.025 31.698 31.700 0.038 0.000 0.837 64 L N 1.016 122.366 121.223 0.210 0.000 2.325 64 L HA 0.198 4.537 4.340 -0.002 0.000 0.284 64 L C 0.105 177.316 176.870 0.568 0.000 1.089 64 L CA 0.397 55.410 54.840 0.288 0.000 0.836 64 L CB -0.264 41.935 42.059 0.234 0.000 1.184 64 L HN -0.183 nan 8.230 nan 0.000 0.444 65 K N 4.065 124.758 120.400 0.488 0.000 2.443 65 K HA 0.582 4.901 4.320 -0.002 0.000 0.251 65 K C -1.361 175.289 176.600 0.083 0.000 0.972 65 K CA -1.085 55.468 56.287 0.444 0.000 0.833 65 K CB 2.350 34.984 32.500 0.224 0.000 1.317 65 K HN 0.510 nan 8.250 nan 0.000 0.441 66 H N 1.339 120.166 119.070 -0.405 0.000 3.112 66 H HA 0.018 4.573 4.556 -0.002 0.000 0.347 66 H C -1.032 173.973 175.328 -0.538 0.000 1.188 66 H CA -0.446 55.122 56.048 -0.800 0.000 1.240 66 H CB 1.885 30.581 29.762 -1.777 0.000 1.920 66 H HN 0.822 nan 8.280 nan 0.000 0.535 67 D N 1.370 121.528 120.400 -0.403 0.000 2.355 67 D HA -0.044 4.595 4.640 -0.002 0.000 0.218 67 D C 0.232 176.539 176.300 0.012 0.000 1.004 67 D CA 0.320 54.234 54.000 -0.144 0.000 0.880 67 D CB 0.464 41.175 40.800 -0.148 0.000 0.911 67 D HN 0.192 nan 8.370 nan 0.000 0.528 68 N N -0.467 118.369 118.700 0.227 0.000 2.697 68 N HA 0.107 4.846 4.740 -0.002 0.000 0.253 68 N C -0.558 175.180 175.510 0.380 0.000 1.604 68 N CA -0.635 52.593 53.050 0.297 0.000 0.772 68 N CB -0.351 38.288 38.487 0.254 0.000 1.267 68 N HN 0.098 nan 8.380 nan 0.000 0.510 69 W N 0.323 121.803 121.300 0.300 0.000 2.350 69 W HA -0.074 4.585 4.660 -0.002 0.000 0.289 69 W C 1.488 178.040 176.519 0.054 0.000 1.215 69 W CA 0.211 57.637 57.345 0.136 0.000 1.236 69 W CB 0.302 29.791 29.460 0.048 0.000 1.130 69 W HN 0.323 nan 8.180 nan 0.000 0.541 70 D N -0.002 120.567 120.400 0.282 0.000 2.309 70 D HA -0.106 4.533 4.640 -0.002 0.000 0.212 70 D C 2.071 178.449 176.300 0.130 0.000 0.968 70 D CA 1.286 55.377 54.000 0.152 0.000 0.882 70 D CB -0.274 40.587 40.800 0.102 0.000 0.918 70 D HN 0.152 nan 8.370 nan 0.000 0.503 71 A N 0.483 123.402 122.820 0.166 0.000 2.168 71 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 71 A C 0.881 178.444 177.584 -0.035 0.000 1.152 71 A CA -0.238 51.882 52.037 0.139 0.000 0.716 71 A CB -0.634 18.543 19.000 0.295 0.000 0.794 71 A HN 0.174 nan 8.150 nan 0.000 0.465 72 F N 1.337 121.055 119.950 -0.387 0.000 2.595 72 F HA 0.309 4.835 4.527 -0.002 0.000 0.359 72 F C -0.011 175.742 175.800 -0.079 0.000 1.147 72 F CA 0.830 58.578 58.000 -0.419 0.000 1.341 72 F CB 0.523 39.333 39.000 -0.316 0.000 1.104 72 F HN -0.072 nan 8.300 nan 0.000 0.603 73 T N 5.643 119.537 114.554 -1.099 0.000 2.881 73 T HA 0.107 4.456 4.350 -0.002 0.000 0.291 73 T C -1.227 172.773 174.700 -1.166 0.000 0.990 73 T CA -0.636 60.993 62.100 -0.786 0.000 0.976 73 T CB 0.798 69.465 68.868 -0.336 0.000 0.970 73 T HN 0.598 nan 8.240 nan 0.000 0.438 74 D N 4.947 124.894 120.400 -0.756 0.000 2.502 74 D HA 0.004 4.643 4.640 -0.002 0.000 0.249 74 D C -0.938 175.146 176.300 -0.359 0.000 1.188 74 D CA -1.577 52.185 54.000 -0.398 0.000 0.890 74 D CB 1.118 41.806 40.800 -0.187 0.000 1.140 74 D HN 0.139 nan 8.370 nan 0.000 0.505 75 P HA -0.114 nan 4.420 nan 0.000 0.220 75 P C 0.260 177.506 177.300 -0.090 0.000 1.148 75 P CA 0.975 64.027 63.100 -0.080 0.000 0.803 75 P CB 0.310 32.042 31.700 0.053 0.000 0.782 76 D N -0.854 119.511 120.400 -0.059 0.000 2.347 76 D HA -0.015 4.624 4.640 -0.002 0.000 0.213 76 D C 0.568 176.766 176.300 -0.170 0.000 0.985 76 D CA 0.168 54.132 54.000 -0.060 0.000 0.879 76 D CB -0.386 40.434 40.800 0.034 0.000 0.919 76 D HN 0.100 nan 8.370 nan 0.000 0.526 77 Q N -0.211 119.344 119.800 -0.409 0.000 2.435 77 Q HA -0.205 4.134 4.340 -0.002 0.000 0.286 77 Q C -0.635 175.244 176.000 -0.202 0.000 1.229 77 Q CA 0.048 55.377 55.803 -0.789 0.000 0.884 77 Q CB -1.435 26.927 28.738 -0.627 0.000 1.245 77 Q HN 0.484 nan 8.270 nan 0.000 0.488 78 L N 0.466 121.681 121.223 -0.013 0.000 2.456 78 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 78 L C 0.794 177.823 176.870 0.265 0.000 1.189 78 L CA -0.209 54.717 54.840 0.143 0.000 0.846 78 L CB 0.448 42.603 42.059 0.160 0.000 1.111 78 L HN 0.084 nan 8.230 nan 0.000 0.475 79 V N 0.281 120.328 119.914 0.223 0.000 3.113 79 V HA 0.250 4.369 4.120 -0.002 0.000 0.316 79 V C 0.687 176.901 176.094 0.200 0.000 1.125 79 V CA -0.674 61.744 62.300 0.197 0.000 1.026 79 V CB 1.372 33.300 31.823 0.175 0.000 1.080 79 V HN 0.708 nan 8.190 nan 0.000 0.444 80 Y N 1.026 121.359 120.300 0.055 0.000 2.151 80 Y HA -0.217 4.332 4.550 -0.002 0.000 0.284 80 Y C 2.829 178.802 175.900 0.120 0.000 1.166 80 Y CA 2.852 60.989 58.100 0.061 0.000 1.163 80 Y CB -0.026 38.443 38.460 0.014 0.000 0.974 80 Y HN 0.819 nan 8.280 nan 0.000 0.511 81 R N -0.292 120.334 120.500 0.210 0.000 2.073 81 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 81 R C 2.221 178.540 176.300 0.033 0.000 1.134 81 R CA 2.234 58.398 56.100 0.106 0.000 0.952 81 R CB -0.624 29.756 30.300 0.133 0.000 0.850 81 R HN 0.547 nan 8.270 nan 0.000 0.433 82 T N -2.154 112.442 114.554 0.070 0.000 2.985 82 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 82 T C 1.803 176.524 174.700 0.034 0.000 1.076 82 T CA 0.855 62.981 62.100 0.043 0.000 1.135 82 T CB -0.524 68.379 68.868 0.059 0.000 0.890 82 T HN 0.431 nan 8.240 nan 0.000 0.480 83 Y N 2.951 123.215 120.300 -0.060 0.000 2.181 83 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 83 Y C 2.177 177.999 175.900 -0.129 0.000 1.146 83 Y CA 1.670 59.722 58.100 -0.080 0.000 1.164 83 Y CB -0.509 37.901 38.460 -0.084 0.000 0.982 83 Y HN 0.127 nan 8.280 nan 0.000 0.515 84 N N 0.315 118.951 118.700 -0.107 0.000 2.216 84 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 84 N C 1.938 177.344 175.510 -0.173 0.000 1.017 84 N CA 1.334 54.267 53.050 -0.195 0.000 0.861 84 N CB -0.386 37.953 38.487 -0.246 0.000 0.986 84 N HN 0.413 nan 8.380 nan 0.000 0.428 85 L N 0.658 121.810 121.223 -0.119 0.000 1.994 85 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 85 L C 2.533 179.332 176.870 -0.119 0.000 1.071 85 L CA 1.052 55.838 54.840 -0.090 0.000 0.745 85 L CB -0.325 41.703 42.059 -0.052 0.000 0.892 85 L HN 0.190 nan 8.230 nan 0.000 0.431 86 M N -0.903 118.610 119.600 -0.146 0.000 2.080 86 M HA -0.265 4.214 4.480 -0.002 0.000 0.260 86 M C 2.304 178.475 176.300 -0.215 0.000 1.068 86 M CA 1.792 56.993 55.300 -0.164 0.000 1.109 86 M CB -0.064 32.438 32.600 -0.163 0.000 1.342 86 M HN 0.229 nan 8.290 nan 0.000 0.405 87 Q N -0.191 119.397 119.800 -0.353 0.000 2.245 87 Q HA -0.140 4.199 4.340 -0.002 0.000 0.201 87 Q C 1.572 177.465 176.000 -0.179 0.000 0.955 87 Q CA 1.492 57.096 55.803 -0.333 0.000 0.870 87 Q CB -0.528 27.850 28.738 -0.600 0.000 0.945 87 Q HN 0.621 nan 8.270 nan 0.000 0.461 88 D N 0.196 120.503 120.400 -0.155 0.000 2.117 88 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 88 D C 1.876 178.139 176.300 -0.061 0.000 0.987 88 D CA 1.574 55.522 54.000 -0.087 0.000 0.829 88 D CB -0.328 40.430 40.800 -0.070 0.000 0.961 88 D HN 0.287 nan 8.370 nan 0.000 0.460 89 G N -0.085 108.673 108.800 -0.070 0.000 2.491 89 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 89 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 89 G C 1.584 176.471 174.900 -0.023 0.000 1.180 89 G CA 0.844 45.913 45.100 -0.051 0.000 0.774 89 G HN 0.242 nan 8.290 nan 0.000 0.562 90 Q N 0.022 119.801 119.800 -0.036 0.000 2.084 90 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 90 Q C 2.387 178.433 176.000 0.076 0.000 0.978 90 Q CA 1.541 57.362 55.803 0.031 0.000 0.844 90 Q CB -0.357 28.380 28.738 -0.002 0.000 0.898 90 Q HN 0.567 nan 8.270 nan 0.000 0.426 91 E N 0.617 120.823 120.200 0.010 0.000 2.112 91 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 91 E C 1.943 178.510 176.600 -0.055 0.000 0.979 91 E CA 1.288 57.685 56.400 -0.005 0.000 0.814 91 E CB -0.070 29.628 29.700 -0.004 0.000 0.762 91 E HN 0.280 nan 8.360 nan 0.000 0.460 92 S N -0.715 114.968 115.700 -0.028 0.000 2.428 92 S HA -0.175 4.294 4.470 -0.002 0.000 0.230 92 S C 2.118 176.701 174.600 -0.029 0.000 1.014 92 S CA 0.804 58.981 58.200 -0.039 0.000 0.957 92 S CB -0.717 62.474 63.200 -0.015 0.000 0.784 92 S HN 0.464 nan 8.310 nan 0.000 0.499 93 Y N 2.629 122.857 120.300 -0.121 0.000 2.128 93 Y HA -0.131 4.417 4.550 -0.002 0.000 0.284 93 Y C 2.204 177.971 175.900 -0.221 0.000 1.154 93 Y CA 1.762 59.782 58.100 -0.134 0.000 1.149 93 Y CB -0.812 37.579 38.460 -0.116 0.000 0.976 93 Y HN 0.148 nan 8.280 nan 0.000 0.505 94 V N 0.891 120.500 119.914 -0.507 0.000 2.343 94 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 94 V C 2.440 177.919 176.094 -1.025 0.000 1.051 94 V CA 2.119 63.896 62.300 -0.872 0.000 1.036 94 V CB -0.698 30.682 31.823 -0.739 0.000 0.654 94 V HN 0.432 nan 8.190 nan 0.000 0.451 95 Q N -0.247 119.158 119.800 -0.659 0.000 2.135 95 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 95 Q C 2.502 178.344 176.000 -0.263 0.000 0.981 95 Q CA 1.924 57.447 55.803 -0.466 0.000 0.856 95 Q CB -0.627 27.985 28.738 -0.211 0.000 0.902 95 Q HN 0.608 nan 8.270 nan 0.000 0.425 96 S N 0.781 116.345 115.700 -0.226 0.000 2.383 96 S HA -0.017 4.452 4.470 -0.002 0.000 0.227 96 S C 2.095 176.647 174.600 -0.080 0.000 1.026 96 S CA 0.500 58.641 58.200 -0.099 0.000 0.981 96 S CB -0.150 63.019 63.200 -0.053 0.000 0.818 96 S HN 0.264 nan 8.310 nan 0.000 0.472 97 L N 0.383 121.449 121.223 -0.261 0.000 2.012 97 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 97 L C 2.172 179.101 176.870 0.098 0.000 1.073 97 L CA 1.634 56.374 54.840 -0.168 0.000 0.748 97 L CB -0.682 41.037 42.059 -0.567 0.000 0.891 97 L HN 0.350 nan 8.230 nan 0.000 0.431 98 F N -0.076 119.802 119.950 -0.120 0.000 2.095 98 F HA -0.318 4.208 4.527 -0.002 0.000 0.298 98 F C 2.527 178.388 175.800 0.102 0.000 1.104 98 F CA 0.966 58.960 58.000 -0.010 0.000 1.232 98 F CB -0.334 38.630 39.000 -0.060 0.000 0.987 98 F HN 0.229 nan 8.300 nan 0.000 0.475 99 D N 0.292 120.847 120.400 0.258 0.000 2.104 99 D HA -0.220 4.419 4.640 -0.002 0.000 0.194 99 D C 2.027 178.432 176.300 0.176 0.000 0.994 99 D CA 1.328 55.443 54.000 0.192 0.000 0.830 99 D CB -0.242 40.630 40.800 0.120 0.000 0.959 99 D HN 0.088 nan 8.370 nan 0.000 0.452 100 Q N -0.641 119.268 119.800 0.182 0.000 2.083 100 Q HA -0.010 4.329 4.340 -0.002 0.000 0.198 100 Q C 2.071 178.135 176.000 0.107 0.000 0.969 100 Q CA 1.342 57.222 55.803 0.128 0.000 0.838 100 Q CB -0.784 28.020 28.738 0.109 0.000 0.900 100 Q HN 0.405 nan 8.270 nan 0.000 0.436 101 F N 0.727 120.702 119.950 0.042 0.000 2.234 101 F HA -0.113 4.412 4.527 -0.002 0.000 0.299 101 F C 2.268 178.118 175.800 0.084 0.000 1.087 101 F CA 1.220 59.245 58.000 0.043 0.000 1.340 101 F CB -0.280 38.687 39.000 -0.057 0.000 1.031 101 F HN 0.311 nan 8.300 nan 0.000 0.500 102 N N 0.683 119.535 118.700 0.253 0.000 2.188 102 N HA -0.181 4.558 4.740 -0.002 0.000 0.184 102 N C 1.614 177.184 175.510 0.101 0.000 1.018 102 N CA 1.215 54.364 53.050 0.166 0.000 0.858 102 N CB -0.074 38.509 38.487 0.160 0.000 0.989 102 N HN 0.270 nan 8.380 nan 0.000 0.426 103 E N 0.415 120.665 120.200 0.083 0.000 2.204 103 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 103 E C 1.373 177.981 176.600 0.013 0.000 0.989 103 E CA 0.617 57.042 56.400 0.040 0.000 0.824 103 E CB 0.004 29.722 29.700 0.030 0.000 0.756 103 E HN 0.281 nan 8.360 nan 0.000 0.477 104 R N 0.616 121.114 120.500 -0.002 0.000 2.310 104 R HA 0.057 4.396 4.340 -0.002 0.000 0.202 104 R C 0.032 176.339 176.300 0.012 0.000 0.933 104 R CA -0.021 56.060 56.100 -0.031 0.000 1.054 104 R CB -0.179 30.047 30.300 -0.124 0.000 0.985 104 R HN 0.229 nan 8.270 nan 0.000 0.489 105 E N -0.288 119.943 120.200 0.051 0.000 2.476 105 E HA -0.263 4.086 4.350 -0.002 0.000 0.251 105 E C 0.877 177.534 176.600 0.094 0.000 1.130 105 E CA 0.695 57.128 56.400 0.055 0.000 0.736 105 E CB -1.359 28.345 29.700 0.006 0.000 1.298 105 E HN 0.471 nan 8.360 nan 0.000 0.400 106 H N 0.827 119.931 119.070 0.057 0.000 2.394 106 H HA -0.188 4.367 4.556 -0.002 0.000 0.297 106 H C 1.343 176.743 175.328 0.121 0.000 1.113 106 H CA 2.266 58.377 56.048 0.105 0.000 1.277 106 H CB 0.407 30.332 29.762 0.272 0.000 1.370 106 H HN 0.287 nan 8.280 nan 0.000 0.506 107 D N 0.555 121.070 120.400 0.192 0.000 2.149 107 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 107 D C 2.422 178.794 176.300 0.120 0.000 0.972 107 D CA 0.763 54.869 54.000 0.177 0.000 0.835 107 D CB -0.255 40.672 40.800 0.212 0.000 0.966 107 D HN 0.587 nan 8.370 nan 0.000 0.476 108 Q N -0.694 119.113 119.800 0.011 0.000 2.291 108 Q HA -0.074 4.265 4.340 -0.002 0.000 0.206 108 Q C 1.278 177.294 176.000 0.028 0.000 0.976 108 Q CA 0.805 56.605 55.803 -0.004 0.000 0.875 108 Q CB -0.009 28.698 28.738 -0.053 0.000 0.927 108 Q HN 0.183 nan 8.270 nan 0.000 0.450 109 M N -0.112 119.461 119.600 -0.044 0.000 2.428 109 M HA 0.055 4.534 4.480 -0.002 0.000 0.239 109 M C 0.070 176.295 176.300 -0.125 0.000 1.121 109 M CA -0.135 55.117 55.300 -0.080 0.000 1.019 109 M CB 0.664 33.203 32.600 -0.101 0.000 1.485 109 M HN -0.019 nan 8.290 nan 0.000 0.484 110 V N -0.959 118.886 119.914 -0.115 0.000 3.237 110 V HA 0.261 4.380 4.120 -0.002 0.000 0.305 110 V C 0.618 176.667 176.094 -0.076 0.000 1.096 110 V CA -1.092 61.122 62.300 -0.144 0.000 1.130 110 V CB 0.320 32.129 31.823 -0.023 0.000 1.048 110 V HN 0.360 nan 8.190 nan 0.000 0.484 111 R N 0.961 121.384 120.500 -0.129 0.000 2.623 111 R HA 0.110 4.449 4.340 -0.002 0.000 0.271 111 R C 0.372 176.679 176.300 0.012 0.000 1.043 111 R CA -0.013 56.042 56.100 -0.074 0.000 1.083 111 R CB 0.222 30.453 30.300 -0.116 0.000 0.974 111 R HN 0.999 nan 8.270 nan 0.000 0.436 112 E N 2.386 122.594 120.200 0.012 0.000 2.608 112 E HA -0.041 4.308 4.350 -0.002 0.000 0.259 112 E C 0.822 177.457 176.600 0.058 0.000 0.951 112 E CA 1.904 58.324 56.400 0.033 0.000 0.945 112 E CB 0.132 29.852 29.700 0.033 0.000 0.916 112 E HN 0.729 nan 8.360 nan 0.000 0.477 113 G N 4.631 113.459 108.800 0.047 0.000 2.205 113 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.261 113 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.261 113 G C 0.861 175.808 174.900 0.079 0.000 0.980 113 G CA 0.361 45.527 45.100 0.111 0.000 0.632 113 G HN 0.729 nan 8.290 nan 0.000 0.533 114 W N 1.964 123.169 121.300 -0.157 0.000 2.342 114 W HA -0.171 4.488 4.660 -0.002 0.000 0.297 114 W C 2.353 178.746 176.519 -0.210 0.000 1.213 114 W CA 1.971 59.228 57.345 -0.146 0.000 1.251 114 W CB 0.083 29.461 29.460 -0.136 0.000 1.136 114 W HN 0.577 nan 8.180 nan 0.000 0.526 115 E N -0.165 119.775 120.200 -0.433 0.000 2.160 115 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 115 E C 1.606 177.915 176.600 -0.485 0.000 0.991 115 E CA 1.567 57.583 56.400 -0.639 0.000 0.810 115 E CB -1.326 27.677 29.700 -1.161 0.000 0.742 115 E HN 0.407 nan 8.360 nan 0.000 0.466 116 H N 1.026 119.967 119.070 -0.216 0.000 2.389 116 H HA 0.019 4.574 4.556 -0.002 0.000 0.299 116 H C 2.016 177.252 175.328 -0.154 0.000 1.081 116 H CA 2.002 57.973 56.048 -0.128 0.000 1.345 116 H CB -0.373 29.348 29.762 -0.069 0.000 1.393 116 H HN 0.279 nan 8.280 nan 0.000 0.520 117 T N 1.536 116.009 114.554 -0.136 0.000 2.821 117 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 117 T C 2.237 176.723 174.700 -0.357 0.000 1.046 117 T CA 0.779 62.736 62.100 -0.238 0.000 1.139 117 T CB -0.016 68.686 68.868 -0.276 0.000 0.871 117 T HN 0.127 nan 8.240 nan 0.000 0.454 118 M N 1.534 120.776 119.600 -0.597 0.000 2.065 118 M HA -0.003 4.476 4.480 -0.002 0.000 0.259 118 M C 2.870 179.162 176.300 -0.012 0.000 1.069 118 M CA 1.610 56.690 55.300 -0.366 0.000 1.110 118 M CB -1.531 30.775 32.600 -0.489 0.000 1.328 118 M HN 0.336 nan 8.290 nan 0.000 0.405 119 A N -0.307 122.498 122.820 -0.026 0.000 2.019 119 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 119 A C 2.357 180.027 177.584 0.143 0.000 1.164 119 A CA 2.029 54.111 52.037 0.075 0.000 0.644 119 A CB -0.648 18.401 19.000 0.082 0.000 0.805 119 A HN 0.555 nan 8.150 nan 0.000 0.449 120 R N -2.008 118.577 120.500 0.143 0.000 2.175 120 R HA 0.062 4.401 4.340 -0.002 0.000 0.202 120 R C 1.237 177.788 176.300 0.418 0.000 1.018 120 R CA 1.439 57.681 56.100 0.238 0.000 1.029 120 R CB -0.078 30.305 30.300 0.137 0.000 0.959 120 R HN 0.439 nan 8.270 nan 0.000 0.480 121 C N -0.778 118.703 119.300 0.301 0.000 3.364 121 C HA 0.285 4.744 4.460 -0.002 0.000 0.340 121 C C 1.423 176.756 174.990 0.571 0.000 1.336 121 C CA -0.622 58.614 59.018 0.363 0.000 1.778 121 C CB -0.382 27.381 27.740 0.037 0.000 2.398 121 C HN 0.601 nan 8.230 nan 0.000 0.667 122 Y N 1.772 122.230 120.300 0.264 0.000 2.576 122 Y HA 0.055 4.604 4.550 -0.002 0.000 0.282 122 Y C 2.498 178.502 175.900 0.173 0.000 1.139 122 Y CA 1.582 59.812 58.100 0.216 0.000 1.265 122 Y CB -0.337 38.171 38.460 0.080 0.000 1.376 122 Y HN 0.144 nan 8.280 nan 0.000 0.511 123 S N 0.309 116.031 115.700 0.038 0.000 2.453 123 S HA 0.036 4.505 4.470 -0.002 0.000 0.231 123 S C -1.069 173.408 174.600 -0.205 0.000 1.005 123 S CA 0.542 58.659 58.200 -0.139 0.000 0.949 123 S CB -1.425 61.817 63.200 0.070 0.000 0.774 123 S HN 0.364 nan 8.310 nan 0.000 0.510 124 P HA 0.143 nan 4.420 nan 0.000 0.237 124 P C 1.175 178.091 177.300 -0.641 0.000 1.178 124 P CA 0.376 63.204 63.100 -0.453 0.000 0.766 124 P CB -0.263 30.863 31.700 -0.957 0.000 0.876 125 L N 0.023 120.948 121.223 -0.496 0.000 2.357 125 L HA -0.220 4.120 4.340 -0.002 0.000 0.220 125 L C 2.624 179.031 176.870 -0.771 0.000 1.123 125 L CA 1.403 55.843 54.840 -0.667 0.000 0.782 125 L CB -0.631 40.985 42.059 -0.739 0.000 0.910 125 L HN 0.132 nan 8.230 nan 0.000 0.442 126 R N -1.090 119.095 120.500 -0.524 0.000 2.148 126 R HA -0.188 4.151 4.340 -0.002 0.000 0.227 126 R C 1.927 177.897 176.300 -0.550 0.000 1.103 126 R CA 1.362 57.221 56.100 -0.402 0.000 0.983 126 R CB -0.632 29.439 30.300 -0.381 0.000 0.874 126 R HN 0.232 nan 8.270 nan 0.000 0.451 127 Y N 0.900 120.779 120.300 -0.701 0.000 2.184 127 Y HA -0.112 4.437 4.550 -0.001 0.000 0.290 127 Y C 2.250 177.627 175.900 -0.872 0.000 1.129 127 Y CA 1.005 58.517 58.100 -0.980 0.000 1.144 127 Y CB -0.385 36.895 38.460 -1.967 0.000 0.995 127 Y HN 0.031 nan 8.280 nan 0.000 0.513 128 L N -0.456 120.319 121.223 -0.747 0.000 2.013 128 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 128 L C 1.978 178.840 176.870 -0.014 0.000 1.073 128 L CA 1.863 56.534 54.840 -0.282 0.000 0.753 128 L CB -1.006 40.953 42.059 -0.167 0.000 0.890 128 L HN 0.240 nan 8.230 nan 0.000 0.432 129 F N -1.884 118.061 119.950 -0.009 0.000 2.259 129 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 129 F C 2.520 178.340 175.800 0.032 0.000 1.088 129 F CA 0.785 58.851 58.000 0.110 0.000 1.358 129 F CB -0.296 38.834 39.000 0.217 0.000 1.040 129 F HN 0.297 nan 8.300 nan 0.000 0.505 130 H N -0.217 118.885 119.070 0.052 0.000 2.357 130 H HA -0.143 4.412 4.556 -0.002 0.000 0.301 130 H C 2.150 177.477 175.328 -0.002 0.000 1.082 130 H CA 1.596 57.628 56.048 -0.026 0.000 1.342 130 H CB -0.526 29.153 29.762 -0.139 0.000 1.389 130 H HN 0.193 nan 8.280 nan 0.000 0.511 131 C N 0.244 119.507 119.300 -0.061 0.000 2.401 131 C HA -0.145 4.314 4.460 -0.002 0.000 0.276 131 C C 2.909 177.874 174.990 -0.041 0.000 1.233 131 C CA 1.092 60.085 59.018 -0.042 0.000 1.753 131 C CB -1.222 26.575 27.740 0.094 0.000 2.029 131 C HN 0.548 nan 8.230 nan 0.000 0.478 132 L N 0.346 121.588 121.223 0.032 0.000 2.083 132 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 132 L C 2.771 179.599 176.870 -0.070 0.000 1.083 132 L CA 1.596 56.447 54.840 0.018 0.000 0.752 132 L CB -0.887 41.235 42.059 0.106 0.000 0.899 132 L HN 0.501 nan 8.230 nan 0.000 0.433 133 Q N 0.406 120.139 119.800 -0.112 0.000 2.020 133 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 133 Q C 2.373 178.274 176.000 -0.165 0.000 0.982 133 Q CA 1.711 57.422 55.803 -0.153 0.000 0.838 133 Q CB -0.059 28.596 28.738 -0.138 0.000 0.899 133 Q HN 0.443 nan 8.270 nan 0.000 0.423 134 M N -0.190 119.254 119.600 -0.260 0.000 2.082 134 M HA -0.207 4.272 4.480 -0.002 0.000 0.258 134 M C 2.532 178.810 176.300 -0.037 0.000 1.069 134 M CA 1.775 56.975 55.300 -0.167 0.000 1.102 134 M CB -0.371 32.106 32.600 -0.206 0.000 1.336 134 M HN 0.194 nan 8.290 nan 0.000 0.404 135 S N -0.336 115.342 115.700 -0.036 0.000 2.368 135 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 135 S C 1.963 176.600 174.600 0.062 0.000 1.029 135 S CA 1.753 59.967 58.200 0.022 0.000 0.988 135 S CB -0.150 63.034 63.200 -0.027 0.000 0.838 135 S HN 0.443 nan 8.310 nan 0.000 0.462 136 S N 1.407 117.109 115.700 0.005 0.000 2.382 136 S HA -0.026 4.443 4.470 -0.002 0.000 0.228 136 S C 2.164 176.774 174.600 0.016 0.000 1.027 136 S CA 1.085 59.291 58.200 0.010 0.000 0.991 136 S CB -0.607 62.554 63.200 -0.065 0.000 0.823 136 S HN 0.692 nan 8.310 nan 0.000 0.469 137 A N 0.067 122.891 122.820 0.005 0.000 1.969 137 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 137 A C 1.886 179.498 177.584 0.047 0.000 1.169 137 A CA 1.202 53.242 52.037 0.006 0.000 0.635 137 A CB -0.763 18.235 19.000 -0.003 0.000 0.810 137 A HN 0.618 nan 8.150 nan 0.000 0.445 138 Y N 0.283 120.584 120.300 0.001 0.000 2.163 138 Y HA -0.150 4.399 4.550 -0.001 0.000 0.288 138 Y C 2.309 178.246 175.900 0.062 0.000 1.136 138 Y CA 1.881 60.003 58.100 0.038 0.000 1.147 138 Y CB -0.012 38.490 38.460 0.071 0.000 0.987 138 Y HN 0.085 nan 8.280 nan 0.000 0.509 139 V N 1.180 121.128 119.914 0.056 0.000 2.407 139 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 139 V C 2.437 178.489 176.094 -0.070 0.000 1.055 139 V CA 2.087 64.409 62.300 0.036 0.000 1.049 139 V CB -0.840 31.113 31.823 0.217 0.000 0.662 139 V HN 0.498 nan 8.190 nan 0.000 0.455 140 Q N 1.334 121.097 119.800 -0.061 0.000 2.045 140 Q HA -0.301 4.038 4.340 -0.002 0.000 0.206 140 Q C 2.340 178.279 176.000 -0.102 0.000 0.991 140 Q CA 2.711 58.463 55.803 -0.086 0.000 0.851 140 Q CB -0.333 28.363 28.738 -0.070 0.000 0.911 140 Q HN 0.895 nan 8.270 nan 0.000 0.418 141 Q N -1.563 118.159 119.800 -0.130 0.000 2.297 141 Q HA -0.078 4.261 4.340 -0.002 0.000 0.204 141 Q C 1.481 177.409 176.000 -0.120 0.000 0.962 141 Q CA 0.956 56.704 55.803 -0.092 0.000 0.879 141 Q CB 0.003 28.702 28.738 -0.065 0.000 0.947 141 Q HN 0.295 nan 8.270 nan 0.000 0.462 142 M N 0.405 119.819 119.600 -0.310 0.000 2.461 142 M HA 0.330 4.809 4.480 -0.002 0.000 0.255 142 M C 0.641 176.703 176.300 -0.397 0.000 1.137 142 M CA -0.084 55.010 55.300 -0.343 0.000 1.086 142 M CB -0.088 32.234 32.600 -0.463 0.000 1.356 142 M HN 0.189 nan 8.290 nan 0.000 0.487 143 A N 3.038 125.599 122.820 -0.433 0.000 2.511 143 A HA 0.253 4.572 4.320 -0.002 0.000 0.242 143 A C -1.421 175.735 177.584 -0.714 0.000 1.069 143 A CA -0.634 50.922 52.037 -0.800 0.000 0.763 143 A CB -0.412 18.252 19.000 -0.561 0.000 1.001 143 A HN 0.189 nan 8.150 nan 0.000 0.498 144 P HA 0.228 nan 4.420 nan 0.000 0.253 144 P C -0.099 177.086 177.300 -0.190 0.000 1.260 144 P CA 1.057 63.823 63.100 -0.556 0.000 0.800 144 P CB 0.109 31.394 31.700 -0.692 0.000 1.162 145 A N -0.212 122.500 122.820 -0.180 0.000 2.455 145 A HA 0.479 4.798 4.320 -0.002 0.000 0.300 145 A C 1.241 178.618 177.584 -0.345 0.000 1.040 145 A CA -0.134 51.838 52.037 -0.110 0.000 0.697 145 A CB 0.927 19.906 19.000 -0.036 0.000 1.265 145 A HN -0.039 nan 8.150 nan 0.000 0.407 146 S N 1.023 116.311 115.700 -0.686 0.000 2.383 146 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 146 S C 1.749 176.149 174.600 -0.333 0.000 1.030 146 S CA 2.368 60.123 58.200 -0.742 0.000 1.002 146 S CB -1.141 61.671 63.200 -0.647 0.000 0.829 146 S HN 1.478 nan 8.310 nan 0.000 0.467 147 T N 1.189 115.638 114.554 -0.175 0.000 2.833 147 T HA 0.055 4.404 4.350 -0.002 0.000 0.269 147 T C 1.808 176.568 174.700 0.100 0.000 1.054 147 T CA 1.199 63.297 62.100 -0.003 0.000 1.135 147 T CB -0.847 68.088 68.868 0.112 0.000 0.869 147 T HN 0.479 nan 8.240 nan 0.000 0.466 148 I N 1.497 122.059 120.570 -0.014 0.000 2.163 148 I HA -0.143 4.026 4.170 -0.002 0.000 0.240 148 I C 3.003 178.892 176.117 -0.379 0.000 1.081 148 I CA 1.232 62.342 61.300 -0.316 0.000 1.353 148 I CB -0.633 37.062 38.000 -0.508 0.000 1.054 148 I HN 0.223 nan 8.210 nan 0.000 0.407 149 S N 1.050 116.587 115.700 -0.272 0.000 2.374 149 S HA -0.193 4.276 4.470 -0.002 0.000 0.227 149 S C 1.771 176.235 174.600 -0.226 0.000 1.037 149 S CA 1.655 59.735 58.200 -0.200 0.000 1.024 149 S CB -0.495 62.668 63.200 -0.061 0.000 0.861 149 S HN 0.422 nan 8.310 nan 0.000 0.456 150 N N 1.203 119.769 118.700 -0.224 0.000 2.069 150 N HA -0.092 4.647 4.740 -0.002 0.000 0.191 150 N C 1.778 177.129 175.510 -0.265 0.000 1.031 150 N CA 1.369 54.303 53.050 -0.193 0.000 0.852 150 N CB -0.986 37.420 38.487 -0.135 0.000 1.018 150 N HN 0.427 nan 8.380 nan 0.000 0.423 151 C N -0.117 118.924 119.300 -0.432 0.000 2.422 151 C HA -0.059 4.400 4.460 -0.002 0.000 0.279 151 C C 2.889 177.525 174.990 -0.589 0.000 1.305 151 C CA -0.016 58.554 59.018 -0.747 0.000 1.757 151 C CB -1.306 25.331 27.740 -1.838 0.000 1.962 151 C HN 0.537 nan 8.230 nan 0.000 0.499 152 C N 0.665 119.689 119.300 -0.460 0.000 2.457 152 C HA -0.004 4.455 4.460 -0.002 0.000 0.278 152 C C 2.514 177.412 174.990 -0.153 0.000 1.309 152 C CA 0.565 59.477 59.018 -0.176 0.000 1.735 152 C CB -1.265 26.419 27.740 -0.093 0.000 1.992 152 C HN 0.579 nan 8.230 nan 0.000 0.493 153 I N 1.076 121.540 120.570 -0.177 0.000 2.127 153 I HA -0.242 3.927 4.170 -0.002 0.000 0.241 153 I C 2.426 178.413 176.117 -0.215 0.000 1.075 153 I CA 1.691 62.894 61.300 -0.162 0.000 1.334 153 I CB -0.527 37.385 38.000 -0.147 0.000 1.040 153 I HN 0.301 nan 8.210 nan 0.000 0.405 154 L N 0.070 121.129 121.223 -0.272 0.000 2.083 154 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 154 L C 2.704 179.474 176.870 -0.165 0.000 1.083 154 L CA 1.442 56.051 54.840 -0.384 0.000 0.752 154 L CB -0.682 41.184 42.059 -0.322 0.000 0.899 154 L HN 0.395 nan 8.230 nan 0.000 0.433 155 Q N -0.175 119.547 119.800 -0.130 0.000 2.119 155 Q HA -0.178 4.161 4.340 -0.002 0.000 0.201 155 Q C 2.008 177.845 176.000 -0.271 0.000 0.972 155 Q CA 2.010 57.656 55.803 -0.262 0.000 0.847 155 Q CB 0.058 28.618 28.738 -0.296 0.000 0.903 155 Q HN 0.438 nan 8.270 nan 0.000 0.433 156 T N 0.576 115.019 114.554 -0.186 0.000 2.708 156 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 156 T C 1.813 176.423 174.700 -0.149 0.000 1.037 156 T CA 1.326 63.331 62.100 -0.157 0.000 1.146 156 T CB -0.416 68.387 68.868 -0.109 0.000 0.865 156 T HN 0.475 nan 8.240 nan 0.000 0.435 157 A N 1.971 124.712 122.820 -0.132 0.000 1.933 157 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 157 A C 2.110 179.656 177.584 -0.064 0.000 1.175 157 A CA 1.708 53.702 52.037 -0.072 0.000 0.628 157 A CB -0.630 18.323 19.000 -0.077 0.000 0.814 157 A HN 0.344 nan 8.150 nan 0.000 0.444 158 D N -0.028 120.322 120.400 -0.084 0.000 2.144 158 D HA -0.071 4.568 4.640 -0.002 0.000 0.199 158 D C 2.262 178.163 176.300 -0.664 0.000 0.984 158 D CA 1.519 55.398 54.000 -0.201 0.000 0.834 158 D CB -0.281 40.507 40.800 -0.019 0.000 0.955 158 D HN 0.418 nan 8.370 nan 0.000 0.465 159 S N 0.642 115.977 115.700 -0.608 0.000 2.383 159 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 159 S C 1.859 176.312 174.600 -0.245 0.000 1.026 159 S CA 0.306 58.145 58.200 -0.602 0.000 0.981 159 S CB -0.151 62.842 63.200 -0.345 0.000 0.818 159 S HN 0.165 nan 8.310 nan 0.000 0.472 160 L N 2.447 123.581 121.223 -0.149 0.000 2.093 160 L HA 0.074 4.413 4.340 -0.002 0.000 0.208 160 L C 2.303 179.141 176.870 -0.054 0.000 1.085 160 L CA 1.551 56.369 54.840 -0.037 0.000 0.755 160 L CB -0.670 41.381 42.059 -0.015 0.000 0.904 160 L HN 0.159 nan 8.230 nan 0.000 0.435 161 R N -1.166 119.263 120.500 -0.118 0.000 2.094 161 R HA -0.244 4.095 4.340 -0.002 0.000 0.239 161 R C 2.119 178.270 176.300 -0.250 0.000 1.137 161 R CA 2.407 58.400 56.100 -0.179 0.000 0.943 161 R CB -0.575 29.656 30.300 -0.115 0.000 0.850 161 R HN 0.462 nan 8.270 nan 0.000 0.433 162 W N 0.985 122.118 121.300 -0.279 0.000 2.355 162 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 162 W C 2.211 178.735 176.519 0.009 0.000 1.206 162 W CA 0.379 57.590 57.345 -0.224 0.000 1.284 162 W CB -1.283 27.797 29.460 -0.633 0.000 1.145 162 W HN 0.203 nan 8.180 nan 0.000 0.502 163 L N 0.231 121.638 121.223 0.306 0.000 2.043 163 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 163 L C 2.097 179.080 176.870 0.188 0.000 1.075 163 L CA 2.227 57.249 54.840 0.302 0.000 0.752 163 L CB -0.718 41.455 42.059 0.190 0.000 0.891 163 L HN -0.049 nan 8.230 nan 0.000 0.432 164 T N -1.767 112.853 114.554 0.110 0.000 2.857 164 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 164 T C 1.487 176.346 174.700 0.266 0.000 1.048 164 T CA 1.386 63.556 62.100 0.118 0.000 1.139 164 T CB -0.475 68.419 68.868 0.043 0.000 0.874 164 T HN 0.570 nan 8.240 nan 0.000 0.455 165 H N 0.931 120.188 119.070 0.312 0.000 2.289 165 H HA -0.105 4.450 4.556 -0.002 0.000 0.296 165 H C 2.635 178.198 175.328 0.393 0.000 1.091 165 H CA 1.535 57.830 56.048 0.411 0.000 1.274 165 H CB -0.284 29.724 29.762 0.409 0.000 1.364 165 H HN 0.243 nan 8.280 nan 0.000 0.490 166 T N 0.539 115.374 114.554 0.467 0.000 2.720 166 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 166 T C 2.330 177.141 174.700 0.185 0.000 1.037 166 T CA 1.061 63.311 62.100 0.250 0.000 1.144 166 T CB -0.478 68.455 68.868 0.109 0.000 0.864 166 T HN 0.486 nan 8.240 nan 0.000 0.444 167 A N 0.638 123.558 122.820 0.166 0.000 1.877 167 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 167 A C 2.122 179.804 177.584 0.164 0.000 1.186 167 A CA 1.704 53.806 52.037 0.109 0.000 0.620 167 A CB -1.154 17.889 19.000 0.071 0.000 0.822 167 A HN 0.589 nan 8.150 nan 0.000 0.443 168 Y N 0.098 120.470 120.300 0.119 0.000 2.181 168 Y HA -0.189 4.360 4.550 -0.002 0.000 0.288 168 Y C 2.501 178.412 175.900 0.019 0.000 1.146 168 Y CA 2.051 60.202 58.100 0.084 0.000 1.164 168 Y CB -0.023 38.503 38.460 0.110 0.000 0.982 168 Y HN 0.130 nan 8.280 nan 0.000 0.515 169 R N -0.551 120.045 120.500 0.161 0.000 2.153 169 R HA -0.040 4.299 4.340 -0.002 0.000 0.218 169 R C 2.062 178.423 176.300 0.102 0.000 1.072 169 R CA 1.359 57.497 56.100 0.063 0.000 0.990 169 R CB -0.932 29.483 30.300 0.192 0.000 0.889 169 R HN 0.357 nan 8.270 nan 0.000 0.452 170 T N -0.186 114.465 114.554 0.162 0.000 2.701 170 T HA -0.160 4.189 4.350 -0.002 0.000 0.263 170 T C 1.669 176.394 174.700 0.042 0.000 1.040 170 T CA 1.773 63.947 62.100 0.123 0.000 1.147 170 T CB -0.385 68.539 68.868 0.093 0.000 0.865 170 T HN 0.414 nan 8.240 nan 0.000 0.426 171 H N 1.171 120.194 119.070 -0.077 0.000 2.321 171 H HA -0.035 4.520 4.556 -0.002 0.000 0.300 171 H C 2.328 177.560 175.328 -0.160 0.000 1.087 171 H CA 2.196 58.169 56.048 -0.125 0.000 1.319 171 H CB -0.184 29.476 29.762 -0.171 0.000 1.379 171 H HN 0.490 nan 8.280 nan 0.000 0.501 172 E N -0.485 119.504 120.200 -0.352 0.000 2.031 172 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 172 E C 2.185 178.651 176.600 -0.222 0.000 0.994 172 E CA 1.170 57.344 56.400 -0.377 0.000 0.800 172 E CB -0.236 29.248 29.700 -0.360 0.000 0.752 172 E HN 0.409 nan 8.360 nan 0.000 0.447 173 L N 1.172 122.338 121.223 -0.096 0.000 2.081 173 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 173 L C 2.521 179.395 176.870 0.007 0.000 1.080 173 L CA 2.300 57.155 54.840 0.025 0.000 0.754 173 L CB -0.788 41.316 42.059 0.075 0.000 0.893 173 L HN 0.303 nan 8.230 nan 0.000 0.433 174 S N -1.611 114.040 115.700 -0.082 0.000 2.442 174 S HA -0.167 4.302 4.470 -0.002 0.000 0.236 174 S C 1.954 176.472 174.600 -0.136 0.000 1.007 174 S CA 1.188 59.342 58.200 -0.077 0.000 0.965 174 S CB -0.689 62.453 63.200 -0.096 0.000 0.773 174 S HN 0.508 nan 8.310 nan 0.000 0.504 175 L N 0.601 121.687 121.223 -0.228 0.000 2.179 175 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 175 L C 2.699 179.446 176.870 -0.204 0.000 1.096 175 L CA 1.332 56.038 54.840 -0.224 0.000 0.779 175 L CB -0.752 41.148 42.059 -0.264 0.000 0.922 175 L HN 0.373 nan 8.230 nan 0.000 0.443 176 T N -2.001 112.397 114.554 -0.260 0.000 3.009 176 T HA -0.022 4.327 4.350 -0.002 0.000 0.258 176 T C -0.004 174.277 174.700 -0.698 0.000 1.063 176 T CA 0.789 62.594 62.100 -0.492 0.000 1.139 176 T CB -0.021 68.485 68.868 -0.603 0.000 0.890 176 T HN 0.121 nan 8.240 nan 0.000 0.471 177 Y N 1.573 121.829 120.300 -0.073 0.000 2.837 177 Y HA 0.301 4.850 4.550 -0.002 0.000 0.356 177 Y C -1.947 173.912 175.900 -0.068 0.000 1.035 177 Y CA -2.358 55.696 58.100 -0.075 0.000 1.165 177 Y CB 1.409 39.808 38.460 -0.103 0.000 1.147 177 Y HN 0.063 nan 8.280 nan 0.000 0.628 178 P HA -0.017 nan 4.420 nan 0.000 0.241 178 P C -0.059 177.266 177.300 0.043 0.000 1.191 178 P CA 0.934 64.044 63.100 0.016 0.000 0.771 178 P CB 0.589 32.282 31.700 -0.012 0.000 0.929 179 D N -0.157 120.289 120.400 0.078 0.000 2.643 179 D HA 0.282 4.921 4.640 -0.002 0.000 0.244 179 D C 0.953 177.333 176.300 0.133 0.000 1.257 179 D CA -0.094 53.962 54.000 0.094 0.000 0.831 179 D CB 0.628 41.487 40.800 0.099 0.000 1.043 179 D HN 0.133 nan 8.370 nan 0.000 0.488 180 A N -0.425 122.458 122.820 0.106 0.000 2.469 180 A HA 0.509 4.828 4.320 -0.002 0.000 0.245 180 A C 1.592 179.271 177.584 0.158 0.000 1.221 180 A CA 0.392 52.512 52.037 0.140 0.000 0.946 180 A CB 0.379 19.357 19.000 -0.037 0.000 1.049 180 A HN 0.180 nan 8.150 nan 0.000 0.529 181 G N -0.256 108.604 108.800 0.101 0.000 2.148 181 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.254 181 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.254 181 G C 0.141 175.021 174.900 -0.034 0.000 0.981 181 G CA 0.285 45.391 45.100 0.009 0.000 0.670 181 G HN 0.498 nan 8.290 nan 0.000 0.528 182 L N 0.220 121.447 121.223 0.006 0.000 2.597 182 L HA 0.393 4.732 4.340 -0.002 0.000 0.271 182 L C 1.774 178.636 176.870 -0.013 0.000 1.157 182 L CA 1.414 56.261 54.840 0.012 0.000 0.928 182 L CB 0.256 42.328 42.059 0.021 0.000 1.216 182 L HN 1.033 nan 8.230 nan 0.000 0.481 183 G N 2.348 111.144 108.800 -0.007 0.000 2.176 183 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 183 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 183 G C 0.645 175.513 174.900 -0.053 0.000 0.979 183 G CA 0.417 45.509 45.100 -0.013 0.000 0.641 183 G HN 0.694 nan 8.290 nan 0.000 0.530 184 E N -1.628 118.498 120.200 -0.122 0.000 2.399 184 E HA 0.182 4.531 4.350 -0.002 0.000 0.206 184 E C 1.281 177.759 176.600 -0.205 0.000 0.812 184 E CA -0.010 56.244 56.400 -0.244 0.000 1.138 184 E CB 0.304 29.702 29.700 -0.502 0.000 1.140 184 E HN 0.460 nan 8.360 nan 0.000 0.536 185 H N 0.147 119.240 119.070 0.038 0.000 2.784 185 H HA 0.225 4.780 4.556 -0.002 0.000 0.273 185 H C 0.843 176.185 175.328 0.023 0.000 1.112 185 H CA 0.210 56.277 56.048 0.032 0.000 1.162 185 H CB 0.771 30.555 29.762 0.036 0.000 1.586 185 H HN 0.060 nan 8.280 nan 0.000 0.548 186 E N 1.103 121.376 120.200 0.122 0.000 2.110 186 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 186 E C 2.284 178.882 176.600 -0.003 0.000 0.988 186 E CA 0.778 57.225 56.400 0.078 0.000 0.804 186 E CB 0.193 29.962 29.700 0.115 0.000 0.745 186 E HN 0.277 nan 8.360 nan 0.000 0.458 187 R N 0.752 121.265 120.500 0.022 0.000 2.073 187 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 187 R C 1.929 178.151 176.300 -0.130 0.000 1.134 187 R CA 1.348 57.313 56.100 -0.225 0.000 0.952 187 R CB -0.013 30.265 30.300 -0.036 0.000 0.850 187 R HN 0.076 nan 8.270 nan 0.000 0.433 188 E N 0.810 120.998 120.200 -0.020 0.000 2.070 188 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 188 E C 2.095 178.684 176.600 -0.019 0.000 1.004 188 E CA 1.389 57.782 56.400 -0.012 0.000 0.805 188 E CB -0.279 29.426 29.700 0.009 0.000 0.744 188 E HN 0.404 nan 8.360 nan 0.000 0.451 189 L N -0.183 121.037 121.223 -0.006 0.000 1.994 189 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 189 L C 2.599 179.457 176.870 -0.019 0.000 1.071 189 L CA 1.419 56.275 54.840 0.027 0.000 0.745 189 L CB -0.603 41.483 42.059 0.044 0.000 0.892 189 L HN 0.350 nan 8.230 nan 0.000 0.431 190 W N 1.473 122.499 121.300 -0.458 0.000 2.321 190 W HA -0.260 4.399 4.660 -0.001 0.000 0.306 190 W C 2.080 178.473 176.519 -0.210 0.000 1.217 190 W CA 1.985 59.045 57.345 -0.474 0.000 1.257 190 W CB 0.029 29.015 29.460 -0.790 0.000 1.145 190 W HN 0.267 nan 8.180 nan 0.000 0.509 191 E N -0.357 119.754 120.200 -0.148 0.000 2.158 191 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 191 E C 1.857 178.376 176.600 -0.135 0.000 0.982 191 E CA 1.086 57.369 56.400 -0.194 0.000 0.823 191 E CB 0.090 29.728 29.700 -0.103 0.000 0.766 191 E HN 0.159 nan 8.360 nan 0.000 0.468 192 K N -0.180 120.182 120.400 -0.062 0.000 2.511 192 K HA 0.075 4.394 4.320 -0.002 0.000 0.206 192 K C -0.027 176.578 176.600 0.009 0.000 1.333 192 K CA -0.125 56.142 56.287 -0.034 0.000 0.957 192 K CB 0.919 33.403 32.500 -0.028 0.000 1.172 192 K HN -0.150 nan 8.250 nan 0.000 0.547 193 E N 1.804 122.049 120.200 0.075 0.000 2.376 193 E HA 0.021 4.370 4.350 -0.002 0.000 0.266 193 E C -2.059 174.597 176.600 0.093 0.000 1.009 193 E CA -1.758 54.714 56.400 0.120 0.000 0.902 193 E CB 1.017 30.872 29.700 0.258 0.000 0.972 193 E HN -0.148 nan 8.360 nan 0.000 0.439 194 P HA -0.102 nan 4.420 nan 0.000 0.215 194 P C 1.038 178.321 177.300 -0.028 0.000 1.153 194 P CA 1.658 64.752 63.100 -0.010 0.000 0.853 194 P CB 0.102 31.785 31.700 -0.028 0.000 0.788 195 G N -2.080 106.677 108.800 -0.072 0.000 2.498 195 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 195 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 195 G C 0.895 175.656 174.900 -0.233 0.000 1.119 195 G CA 0.247 45.230 45.100 -0.196 0.000 0.766 195 G HN 0.309 nan 8.290 nan 0.000 0.552 196 W N -0.470 120.844 121.300 0.023 0.000 3.114 196 W HA 0.273 4.932 4.660 -0.002 0.000 0.279 196 W C 2.345 178.754 176.519 -0.183 0.000 1.277 196 W CA -0.334 57.014 57.345 0.005 0.000 1.630 196 W CB 0.573 30.058 29.460 0.042 0.000 1.087 196 W HN 0.049 nan 8.180 nan 0.000 0.637 197 Q N -0.337 119.467 119.800 0.007 0.000 2.187 197 Q HA 0.037 4.376 4.340 -0.002 0.000 0.199 197 Q C 2.315 178.256 176.000 -0.100 0.000 0.957 197 Q CA 1.508 57.248 55.803 -0.104 0.000 0.857 197 Q CB -1.009 27.681 28.738 -0.079 0.000 0.929 197 Q HN 0.389 nan 8.270 nan 0.000 0.453 198 G N 0.499 109.270 108.800 -0.048 0.000 2.394 198 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.215 198 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.215 198 G C 1.535 176.429 174.900 -0.009 0.000 1.165 198 G CA 0.253 45.336 45.100 -0.029 0.000 0.784 198 G HN 0.263 nan 8.290 nan 0.000 0.535 199 L N -0.100 121.134 121.223 0.018 0.000 2.046 199 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 199 L C 2.899 179.772 176.870 0.005 0.000 1.077 199 L CA 1.500 56.390 54.840 0.084 0.000 0.747 199 L CB -0.251 41.953 42.059 0.242 0.000 0.896 199 L HN 0.206 nan 8.230 nan 0.000 0.432 200 R N 0.143 120.470 120.500 -0.289 0.000 2.119 200 R HA -0.176 4.163 4.340 -0.002 0.000 0.222 200 R C 2.205 178.392 176.300 -0.187 0.000 1.088 200 R CA 1.328 57.099 56.100 -0.548 0.000 0.984 200 R CB -0.079 29.458 30.300 -1.272 0.000 0.884 200 R HN 0.388 nan 8.270 nan 0.000 0.447 201 E N 0.563 120.679 120.200 -0.139 0.000 2.051 201 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 201 E C 2.001 178.615 176.600 0.024 0.000 0.991 201 E CA 1.299 57.664 56.400 -0.058 0.000 0.799 201 E CB -0.152 29.514 29.700 -0.056 0.000 0.748 201 E HN 0.325 nan 8.360 nan 0.000 0.449 202 L N 0.558 121.814 121.223 0.056 0.000 2.013 202 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 202 L C 2.264 179.228 176.870 0.156 0.000 1.073 202 L CA 1.889 56.816 54.840 0.145 0.000 0.753 202 L CB -0.355 41.785 42.059 0.135 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.432 203 M N -0.757 118.920 119.600 0.129 0.000 2.200 203 M HA -0.108 4.371 4.480 -0.002 0.000 0.265 203 M C 2.221 178.577 176.300 0.093 0.000 1.066 203 M CA 1.345 56.723 55.300 0.129 0.000 1.127 203 M CB -1.125 31.624 32.600 0.248 0.000 1.379 203 M HN 0.378 nan 8.290 nan 0.000 0.420 204 E N 0.142 120.396 120.200 0.090 0.000 2.110 204 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 204 E C 2.015 178.631 176.600 0.027 0.000 0.988 204 E CA 1.161 57.595 56.400 0.056 0.000 0.804 204 E CB 0.023 29.743 29.700 0.034 0.000 0.745 204 E HN 0.496 nan 8.360 nan 0.000 0.458 205 K N 0.387 120.832 120.400 0.075 0.000 2.062 205 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 205 K C 2.297 179.001 176.600 0.173 0.000 1.051 205 K CA 0.676 57.039 56.287 0.127 0.000 0.941 205 K CB -0.019 32.584 32.500 0.172 0.000 0.719 205 K HN -0.030 nan 8.250 nan 0.000 0.440 206 Q N 1.353 121.217 119.800 0.107 0.000 2.096 206 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 206 Q C 1.920 177.748 176.000 -0.286 0.000 0.982 206 Q CA 1.569 57.188 55.803 -0.307 0.000 0.850 206 Q CB -0.173 28.344 28.738 -0.369 0.000 0.901 206 Q HN 0.353 nan 8.270 nan 0.000 0.422 207 L N 0.458 121.572 121.223 -0.181 0.000 2.456 207 L HA -0.100 4.239 4.340 -0.002 0.000 0.224 207 L C 1.763 178.386 176.870 -0.410 0.000 1.148 207 L CA 1.457 56.170 54.840 -0.212 0.000 0.825 207 L CB -0.179 41.832 42.059 -0.080 0.000 0.937 207 L HN 0.268 nan 8.230 nan 0.000 0.450 208 T N -4.109 110.146 114.554 -0.498 0.000 3.129 208 T HA 0.392 4.741 4.350 -0.002 0.000 0.267 208 T C 0.590 174.614 174.700 -1.127 0.000 1.018 208 T CA -0.067 61.438 62.100 -0.993 0.000 0.903 208 T CB 0.259 68.854 68.868 -0.455 0.000 1.067 208 T HN 0.116 nan 8.240 nan 0.000 0.549 209 A N 0.984 123.377 122.820 -0.712 0.000 2.376 209 A HA 0.666 4.985 4.320 -0.002 0.000 0.298 209 A C 0.265 177.500 177.584 -0.582 0.000 1.271 209 A CA -0.638 51.092 52.037 -0.512 0.000 0.926 209 A CB -0.597 18.248 19.000 -0.258 0.000 1.141 209 A HN 0.558 nan 8.150 nan 0.000 0.539 210 F N 0.735 120.478 119.950 -0.346 0.000 2.731 210 F HA 0.061 4.587 4.527 -0.002 0.000 0.298 210 F C 1.267 176.954 175.800 -0.188 0.000 1.106 210 F CA -0.399 57.292 58.000 -0.514 0.000 1.329 210 F CB 0.468 38.689 39.000 -1.298 0.000 1.100 210 F HN 0.559 nan 8.300 nan 0.000 0.592 211 D N 1.640 122.100 120.400 0.100 0.000 2.458 211 D HA -0.134 4.505 4.640 -0.002 0.000 0.243 211 D C 1.065 177.430 176.300 0.109 0.000 1.146 211 D CA -0.077 54.042 54.000 0.199 0.000 0.877 211 D CB 0.736 41.595 40.800 0.098 0.000 1.176 211 D HN 0.461 nan 8.370 nan 0.000 0.461 212 W N 4.187 125.529 121.300 0.070 0.000 2.388 212 W HA -0.042 4.617 4.660 -0.001 0.000 0.294 212 W C 1.130 177.632 176.519 -0.030 0.000 1.212 212 W CA 0.890 58.228 57.345 -0.011 0.000 1.271 212 W CB -0.906 28.494 29.460 -0.100 0.000 1.126 212 W HN 0.459 nan 8.180 nan 0.000 0.535 213 G N 1.034 109.106 108.800 -1.214 0.000 2.403 213 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.216 213 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.216 213 G C 1.536 175.935 174.900 -0.834 0.000 1.154 213 G CA 1.075 45.452 45.100 -1.206 0.000 0.784 213 G HN 0.478 nan 8.290 nan 0.000 0.538 214 E N 0.392 119.841 120.200 -1.250 0.000 2.047 214 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 214 E C 2.801 178.925 176.600 -0.793 0.000 0.987 214 E CA 0.916 56.368 56.400 -1.581 0.000 0.799 214 E CB -0.212 28.664 29.700 -1.375 0.000 0.752 214 E HN 0.308 nan 8.360 nan 0.000 0.449 215 A N 0.878 123.425 122.820 -0.454 0.000 1.865 215 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 215 A C 2.052 179.531 177.584 -0.175 0.000 1.191 215 A CA 1.645 53.539 52.037 -0.239 0.000 0.623 215 A CB -1.058 18.006 19.000 0.108 0.000 0.826 215 A HN 0.552 nan 8.150 nan 0.000 0.444 216 F N 0.733 120.570 119.950 -0.187 0.000 2.095 216 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 216 F C 2.160 177.849 175.800 -0.184 0.000 1.104 216 F CA 2.071 60.011 58.000 -0.100 0.000 1.232 216 F CB -0.508 38.502 39.000 0.017 0.000 0.987 216 F HN 0.019 nan 8.300 nan 0.000 0.475 217 V N 0.575 120.147 119.914 -0.569 0.000 2.358 217 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 217 V C 2.688 178.464 176.094 -0.529 0.000 1.047 217 V CA 2.053 64.012 62.300 -0.568 0.000 1.035 217 V CB -0.969 30.820 31.823 -0.057 0.000 0.658 217 V HN 0.608 nan 8.190 nan 0.000 0.452 218 S N -0.005 115.324 115.700 -0.618 0.000 2.371 218 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 218 S C 1.929 176.208 174.600 -0.535 0.000 1.029 218 S CA 1.401 59.145 58.200 -0.760 0.000 0.978 218 S CB -0.514 61.725 63.200 -1.602 0.000 0.833 218 S HN 0.367 nan 8.310 nan 0.000 0.466 219 L N 2.272 123.215 121.223 -0.466 0.000 1.988 219 L HA 0.122 4.461 4.340 -0.002 0.000 0.207 219 L C 1.789 178.500 176.870 -0.264 0.000 1.071 219 L CA 2.005 56.670 54.840 -0.292 0.000 0.744 219 L CB -1.052 40.898 42.059 -0.182 0.000 0.893 219 L HN 0.211 nan 8.230 nan 0.000 0.433 220 N N -1.748 116.701 118.700 -0.417 0.000 2.409 220 N HA 0.105 4.844 4.740 -0.002 0.000 0.174 220 N C 1.465 176.752 175.510 -0.372 0.000 1.037 220 N CA 0.726 53.530 53.050 -0.410 0.000 0.898 220 N CB 0.167 38.294 38.487 -0.600 0.000 1.010 220 N HN 0.289 nan 8.380 nan 0.000 0.445 221 L N -1.105 119.864 121.223 -0.423 0.000 2.556 221 L HA 0.249 4.589 4.340 -0.002 0.000 0.226 221 L C 1.034 177.822 176.870 -0.137 0.000 1.089 221 L CA 0.195 54.879 54.840 -0.261 0.000 0.864 221 L CB 0.359 42.258 42.059 -0.268 0.000 1.067 221 L HN -0.012 nan 8.230 nan 0.000 0.477 222 V N -1.763 118.065 119.914 -0.142 0.000 2.870 222 V HA 0.024 4.143 4.120 -0.002 0.000 0.232 222 V C 2.132 178.206 176.094 -0.033 0.000 1.161 222 V CA 0.393 62.660 62.300 -0.054 0.000 1.204 222 V CB 0.604 32.418 31.823 -0.015 0.000 1.003 222 V HN -0.028 nan 8.190 nan 0.000 0.499 223 V N 0.577 120.448 119.914 -0.072 0.000 2.255 223 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 223 V C 2.438 178.549 176.094 0.028 0.000 1.051 223 V CA 2.406 64.694 62.300 -0.020 0.000 1.018 223 V CB -0.730 31.061 31.823 -0.053 0.000 0.641 223 V HN 0.493 nan 8.190 nan 0.000 0.445 224 K N -0.379 120.036 120.400 0.025 0.000 2.062 224 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 224 K C -0.073 176.610 176.600 0.138 0.000 1.051 224 K CA 1.507 57.871 56.287 0.128 0.000 0.941 224 K CB -1.172 31.420 32.500 0.154 0.000 0.719 224 K HN 0.446 nan 8.250 nan 0.000 0.440 225 P HA -0.192 nan 4.420 nan 0.000 0.217 225 P C 1.329 178.676 177.300 0.079 0.000 1.150 225 P CA 1.042 64.190 63.100 0.080 0.000 0.832 225 P CB 0.014 31.738 31.700 0.040 0.000 0.787 226 M N -0.704 118.930 119.600 0.058 0.000 2.108 226 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 226 M C 1.837 178.156 176.300 0.032 0.000 1.066 226 M CA 1.956 57.284 55.300 0.046 0.000 1.107 226 M CB -1.044 31.579 32.600 0.037 0.000 1.356 226 M HN -0.083 nan 8.290 nan 0.000 0.406 227 I N -0.529 120.062 120.570 0.035 0.000 2.315 227 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 227 I C 2.304 178.418 176.117 -0.006 0.000 1.117 227 I CA 0.735 62.006 61.300 -0.050 0.000 1.404 227 I CB -0.424 37.569 38.000 -0.011 0.000 1.071 227 I HN 0.077 nan 8.210 nan 0.000 0.419 228 V N 1.753 121.782 119.914 0.190 0.000 2.295 228 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 228 V C 2.480 178.692 176.094 0.197 0.000 1.049 228 V CA 2.426 64.919 62.300 0.321 0.000 1.024 228 V CB -0.807 31.171 31.823 0.258 0.000 0.648 228 V HN 0.607 nan 8.190 nan 0.000 0.447 229 E N -0.398 119.875 120.200 0.122 0.000 2.230 229 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 229 E C 1.845 178.499 176.600 0.090 0.000 0.987 229 E CA 1.334 57.792 56.400 0.098 0.000 0.841 229 E CB -0.112 29.633 29.700 0.074 0.000 0.783 229 E HN 0.501 nan 8.360 nan 0.000 0.481 230 S N -0.269 115.470 115.700 0.066 0.000 2.523 230 S HA 0.314 4.783 4.470 -0.002 0.000 0.217 230 S C 1.477 176.117 174.600 0.067 0.000 0.996 230 S CA -0.229 58.014 58.200 0.071 0.000 0.921 230 S CB 0.337 63.567 63.200 0.049 0.000 0.829 230 S HN 0.252 nan 8.310 nan 0.000 0.495 231 I N -1.036 119.518 120.570 -0.027 0.000 3.650 231 I HA 0.180 4.349 4.170 -0.002 0.000 0.261 231 I C 1.254 177.405 176.117 0.057 0.000 1.154 231 I CA 0.283 61.507 61.300 -0.127 0.000 1.418 231 I CB -0.211 37.473 38.000 -0.527 0.000 1.539 231 I HN 0.149 nan 8.210 nan 0.000 0.449 232 F N 2.201 122.201 119.950 0.082 0.000 2.046 232 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 232 F C 2.561 178.421 175.800 0.100 0.000 1.123 232 F CA 1.546 59.596 58.000 0.084 0.000 1.199 232 F CB -0.197 38.806 39.000 0.006 0.000 0.972 232 F HN -0.111 nan 8.300 nan 0.000 0.474 233 K N -0.528 120.038 120.400 0.275 0.000 2.097 233 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 233 K C -0.749 175.956 176.600 0.175 0.000 1.050 233 K CA 1.254 57.651 56.287 0.184 0.000 0.938 233 K CB -1.324 31.253 32.500 0.129 0.000 0.718 233 K HN 0.210 nan 8.250 nan 0.000 0.442 234 P HA -0.103 nan 4.420 nan 0.000 0.219 234 P C 1.224 178.665 177.300 0.235 0.000 1.150 234 P CA 0.943 64.154 63.100 0.185 0.000 0.814 234 P CB 0.131 31.943 31.700 0.187 0.000 0.787 235 L N -0.890 120.509 121.223 0.293 0.000 2.083 235 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 235 L C 2.535 179.599 176.870 0.324 0.000 1.083 235 L CA 1.584 56.638 54.840 0.356 0.000 0.752 235 L CB -0.662 41.643 42.059 0.411 0.000 0.899 235 L HN 0.039 nan 8.230 nan 0.000 0.433 236 Q N -0.849 119.105 119.800 0.257 0.000 2.050 236 Q HA -0.295 4.044 4.340 -0.002 0.000 0.202 236 Q C 2.137 178.254 176.000 0.194 0.000 0.980 236 Q CA 1.695 57.618 55.803 0.201 0.000 0.840 236 Q CB -0.145 28.677 28.738 0.140 0.000 0.898 236 Q HN 0.348 nan 8.270 nan 0.000 0.424 237 Q N 0.722 120.625 119.800 0.172 0.000 2.045 237 Q HA -0.236 4.103 4.340 -0.002 0.000 0.206 237 Q C 2.057 178.186 176.000 0.215 0.000 0.991 237 Q CA 1.731 57.641 55.803 0.179 0.000 0.851 237 Q CB -0.114 28.703 28.738 0.132 0.000 0.911 237 Q HN 0.253 nan 8.270 nan 0.000 0.418 238 Q N -0.593 119.331 119.800 0.208 0.000 2.124 238 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 238 Q C 2.012 177.964 176.000 -0.080 0.000 0.977 238 Q CA 1.583 57.494 55.803 0.179 0.000 0.850 238 Q CB -0.538 28.426 28.738 0.376 0.000 0.901 238 Q HN 0.538 nan 8.270 nan 0.000 0.429 239 A N -0.401 122.404 122.820 -0.026 0.000 1.930 239 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 239 A C 1.846 179.264 177.584 -0.276 0.000 1.175 239 A CA 1.140 52.955 52.037 -0.369 0.000 0.627 239 A CB -0.998 18.023 19.000 0.036 0.000 0.815 239 A HN 0.531 nan 8.150 nan 0.000 0.443 240 W N 1.141 122.340 121.300 -0.169 0.000 2.363 240 W HA -0.152 4.507 4.660 -0.002 0.000 0.296 240 W C 1.791 178.220 176.519 -0.150 0.000 1.212 240 W CA 1.868 59.143 57.345 -0.117 0.000 1.260 240 W CB -0.047 29.384 29.460 -0.047 0.000 1.131 240 W HN 0.476 nan 8.180 nan 0.000 0.530 241 E N -0.850 119.274 120.200 -0.126 0.000 2.418 241 E HA -0.103 4.246 4.350 -0.002 0.000 0.197 241 E C 0.912 177.281 176.600 -0.385 0.000 1.026 241 E CA 0.574 56.814 56.400 -0.267 0.000 0.862 241 E CB -0.225 29.450 29.700 -0.041 0.000 0.799 241 E HN 0.353 nan 8.360 nan 0.000 0.518 242 N N 1.124 119.499 118.700 -0.540 0.000 2.338 242 N HA 0.012 4.751 4.740 -0.002 0.000 0.251 242 N C -0.355 174.804 175.510 -0.585 0.000 1.199 242 N CA -0.069 52.619 53.050 -0.602 0.000 0.879 242 N CB 0.631 38.563 38.487 -0.925 0.000 1.159 242 N HN 0.014 nan 8.380 nan 0.000 0.514 243 N N 1.909 120.315 118.700 -0.489 0.000 2.721 243 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 243 N C -1.199 174.126 175.510 -0.308 0.000 1.072 243 N CA 0.586 53.420 53.050 -0.360 0.000 0.710 243 N CB -0.904 37.413 38.487 -0.283 0.000 0.993 243 N HN 0.295 nan 8.380 nan 0.000 0.547 244 D N -0.604 119.591 120.400 -0.342 0.000 2.443 244 D HA 0.284 4.923 4.640 -0.002 0.000 0.221 244 D C 1.220 177.626 176.300 0.177 0.000 1.097 244 D CA 0.246 54.227 54.000 -0.031 0.000 0.865 244 D CB 0.445 41.141 40.800 -0.173 0.000 1.034 244 D HN 0.352 nan 8.370 nan 0.000 0.511 245 T N 0.913 115.737 114.554 0.450 0.000 3.044 245 T HA -0.042 4.307 4.350 -0.002 0.000 0.250 245 T C 1.748 176.511 174.700 0.106 0.000 1.081 245 T CA -0.137 62.148 62.100 0.310 0.000 1.040 245 T CB 0.136 69.238 68.868 0.390 0.000 0.962 245 T HN 0.242 nan 8.240 nan 0.000 0.506 246 L N 0.983 122.113 121.223 -0.154 0.000 2.023 246 L HA 0.286 4.625 4.340 -0.002 0.000 0.205 246 L C 2.216 178.930 176.870 -0.261 0.000 1.073 246 L CA 1.375 55.838 54.840 -0.628 0.000 0.745 246 L CB -1.159 40.393 42.059 -0.846 0.000 0.900 246 L HN 0.265 nan 8.230 nan 0.000 0.435 247 L N 0.337 121.525 121.223 -0.058 0.000 2.043 247 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 247 L C -0.555 176.336 176.870 0.034 0.000 1.075 247 L CA 2.140 56.991 54.840 0.020 0.000 0.752 247 L CB -1.785 40.344 42.059 0.116 0.000 0.891 247 L HN 0.192 nan 8.230 nan 0.000 0.432 248 P HA -0.147 nan 4.420 nan 0.000 0.217 248 P C 2.044 179.342 177.300 -0.004 0.000 1.150 248 P CA 1.424 64.557 63.100 0.055 0.000 0.832 248 P CB -0.002 31.754 31.700 0.093 0.000 0.787 249 L N -1.680 119.510 121.223 -0.055 0.000 2.056 249 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 249 L C 2.334 179.131 176.870 -0.122 0.000 1.078 249 L CA 0.869 55.660 54.840 -0.082 0.000 0.749 249 L CB -1.018 40.948 42.059 -0.155 0.000 0.901 249 L HN 0.003 nan 8.230 nan 0.000 0.433 250 L N 0.258 121.385 121.223 -0.160 0.000 1.994 250 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 250 L C 2.327 179.103 176.870 -0.157 0.000 1.071 250 L CA 1.844 56.576 54.840 -0.179 0.000 0.745 250 L CB -0.430 41.587 42.059 -0.069 0.000 0.892 250 L HN 0.091 nan 8.230 nan 0.000 0.431 251 I N -0.398 120.116 120.570 -0.094 0.000 2.286 251 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 251 I C 2.029 177.986 176.117 -0.267 0.000 1.115 251 I CA 1.254 62.442 61.300 -0.187 0.000 1.392 251 I CB -0.600 37.390 38.000 -0.016 0.000 1.065 251 I HN 0.314 nan 8.210 nan 0.000 0.418 252 D N 0.248 120.564 120.400 -0.140 0.000 2.149 252 D HA -0.189 4.450 4.640 -0.002 0.000 0.198 252 D C 2.294 178.517 176.300 -0.129 0.000 0.990 252 D CA 1.468 55.395 54.000 -0.121 0.000 0.839 252 D CB -0.064 40.707 40.800 -0.049 0.000 0.948 252 D HN 0.180 nan 8.370 nan 0.000 0.460 253 S N -0.081 115.558 115.700 -0.101 0.000 2.368 253 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 253 S C 1.835 176.371 174.600 -0.106 0.000 1.029 253 S CA 1.077 59.245 58.200 -0.053 0.000 0.988 253 S CB 0.004 63.209 63.200 0.008 0.000 0.838 253 S HN 0.251 nan 8.310 nan 0.000 0.462 254 Q N 0.403 120.043 119.800 -0.267 0.000 2.124 254 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 254 Q C 2.246 177.947 176.000 -0.498 0.000 0.977 254 Q CA 1.420 56.942 55.803 -0.469 0.000 0.850 254 Q CB -0.343 27.740 28.738 -1.092 0.000 0.901 254 Q HN 0.506 nan 8.270 nan 0.000 0.429 255 L N 0.813 121.707 121.223 -0.548 0.000 2.127 255 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 255 L C 2.229 179.006 176.870 -0.155 0.000 1.089 255 L CA 1.237 55.859 54.840 -0.362 0.000 0.757 255 L CB -0.376 41.520 42.059 -0.273 0.000 0.899 255 L HN 0.187 nan 8.230 nan 0.000 0.434 256 K N -0.062 120.271 120.400 -0.112 0.000 2.063 256 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 256 K C 1.688 178.264 176.600 -0.040 0.000 1.048 256 K CA 1.721 57.974 56.287 -0.056 0.000 0.928 256 K CB -0.292 32.182 32.500 -0.043 0.000 0.713 256 K HN 0.342 nan 8.250 nan 0.000 0.442 257 D N 0.787 121.188 120.400 0.001 0.000 2.097 257 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 257 D C 1.944 178.024 176.300 -0.367 0.000 0.989 257 D CA 1.424 55.389 54.000 -0.059 0.000 0.827 257 D CB -0.326 40.619 40.800 0.242 0.000 0.966 257 D HN 0.214 nan 8.370 nan 0.000 0.456 258 A N 0.940 123.750 122.820 -0.017 0.000 1.902 258 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 258 A C 2.144 179.740 177.584 0.019 0.000 1.181 258 A CA 1.927 54.025 52.037 0.102 0.000 0.623 258 A CB -0.484 18.670 19.000 0.256 0.000 0.818 258 A HN 0.147 nan 8.150 nan 0.000 0.443 259 E N 0.172 120.366 120.200 -0.009 0.000 2.106 259 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 259 E C 2.089 178.711 176.600 0.036 0.000 0.984 259 E CA 1.399 57.810 56.400 0.018 0.000 0.806 259 E CB -0.311 29.392 29.700 0.004 0.000 0.750 259 E HN 0.591 nan 8.360 nan 0.000 0.458 260 R N -0.786 119.721 120.500 0.012 0.000 2.081 260 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 260 R C 2.154 178.604 176.300 0.250 0.000 1.131 260 R CA 1.906 58.075 56.100 0.114 0.000 0.960 260 R CB -0.433 29.934 30.300 0.111 0.000 0.856 260 R HN 0.455 nan 8.270 nan 0.000 0.436 261 H N -0.882 118.326 119.070 0.230 0.000 2.387 261 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 261 H C 2.302 177.518 175.328 -0.187 0.000 1.090 261 H CA 1.206 57.334 56.048 0.133 0.000 1.332 261 H CB 0.086 29.945 29.762 0.161 0.000 1.386 261 H HN 0.195 nan 8.280 nan 0.000 0.516 262 S N 0.241 115.972 115.700 0.051 0.000 2.382 262 S HA -0.127 4.342 4.470 -0.002 0.000 0.228 262 S C 2.065 176.661 174.600 -0.007 0.000 1.027 262 S CA 0.915 59.102 58.200 -0.022 0.000 0.991 262 S CB -0.048 63.170 63.200 0.031 0.000 0.823 262 S HN 0.363 nan 8.310 nan 0.000 0.469 263 R N 0.487 121.035 120.500 0.080 0.000 2.081 263 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 263 R C 2.498 178.948 176.300 0.249 0.000 1.131 263 R CA 1.685 57.874 56.100 0.148 0.000 0.960 263 R CB -0.358 30.041 30.300 0.165 0.000 0.856 263 R HN 0.721 nan 8.270 nan 0.000 0.436 264 W N 0.125 121.577 121.300 0.253 0.000 2.453 264 W HA 0.058 4.718 4.660 -0.001 0.000 0.289 264 W C 1.391 178.136 176.519 0.375 0.000 1.215 264 W CA 0.287 57.839 57.345 0.346 0.000 1.297 264 W CB -0.803 28.880 29.460 0.373 0.000 1.113 264 W HN -0.091 nan 8.180 nan 0.000 0.551 265 S N 1.892 117.302 115.700 -0.483 0.000 2.368 265 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 265 S C 1.891 176.575 174.600 0.140 0.000 1.044 265 S CA 2.156 60.162 58.200 -0.324 0.000 1.062 265 S CB -0.405 62.544 63.200 -0.418 0.000 0.931 265 S HN 0.126 nan 8.310 nan 0.000 0.440 266 K N 1.460 121.926 120.400 0.110 0.000 2.097 266 K HA 0.080 4.399 4.320 -0.002 0.000 0.206 266 K C 2.211 178.965 176.600 0.256 0.000 1.049 266 K CA 1.210 57.597 56.287 0.167 0.000 0.933 266 K CB -0.782 31.793 32.500 0.124 0.000 0.717 266 K HN 0.395 nan 8.250 nan 0.000 0.442 267 A N 0.943 123.965 122.820 0.336 0.000 1.968 267 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 267 A C 2.151 180.066 177.584 0.552 0.000 1.169 267 A CA 0.882 53.181 52.037 0.437 0.000 0.638 267 A CB -0.348 18.940 19.000 0.479 0.000 0.812 267 A HN 0.208 nan 8.150 nan 0.000 0.446 268 L N -0.147 121.357 121.223 0.469 0.000 2.072 268 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 268 L C 2.333 179.400 176.870 0.328 0.000 1.079 268 L CA 1.668 56.620 54.840 0.187 0.000 0.752 268 L CB -0.580 41.309 42.059 -0.284 0.000 0.906 268 L HN 0.132 nan 8.230 nan 0.000 0.436 269 V N 0.320 120.450 119.914 0.361 0.000 2.250 269 V HA -0.405 3.714 4.120 -0.002 0.000 0.250 269 V C 2.692 178.972 176.094 0.310 0.000 1.060 269 V CA 2.444 64.953 62.300 0.348 0.000 1.030 269 V CB -0.796 31.198 31.823 0.286 0.000 0.643 269 V HN 0.571 nan 8.190 nan 0.000 0.445 270 K N -0.741 119.837 120.400 0.296 0.000 2.057 270 K HA -0.263 4.056 4.320 -0.002 0.000 0.207 270 K C 2.240 179.014 176.600 0.290 0.000 1.049 270 K CA 1.997 58.439 56.287 0.259 0.000 0.931 270 K CB -0.303 32.337 32.500 0.233 0.000 0.714 270 K HN 0.660 nan 8.250 nan 0.000 0.440 271 H N -0.110 119.112 119.070 0.253 0.000 2.352 271 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 271 H C 1.662 177.102 175.328 0.187 0.000 1.097 271 H CA 2.139 58.313 56.048 0.211 0.000 1.311 271 H CB -0.145 29.771 29.762 0.256 0.000 1.377 271 H HN 0.350 nan 8.280 nan 0.000 0.504 272 A N 0.567 123.595 122.820 0.346 0.000 1.902 272 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 272 A C 2.380 180.100 177.584 0.226 0.000 1.181 272 A CA 1.439 53.670 52.037 0.324 0.000 0.623 272 A CB -0.861 18.448 19.000 0.515 0.000 0.818 272 A HN 0.488 nan 8.150 nan 0.000 0.443 273 L N -0.305 121.044 121.223 0.210 0.000 2.549 273 L HA -0.183 4.156 4.340 -0.002 0.000 0.230 273 L C 2.214 179.142 176.870 0.097 0.000 1.162 273 L CA 0.843 55.781 54.840 0.163 0.000 0.834 273 L CB -0.619 41.546 42.059 0.176 0.000 0.947 273 L HN 0.516 nan 8.230 nan 0.000 0.452 274 E N 0.112 120.359 120.200 0.079 0.000 2.118 274 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 274 E C 0.949 177.519 176.600 -0.050 0.000 0.992 274 E CA 0.666 57.072 56.400 0.010 0.000 0.804 274 E CB -0.076 29.622 29.700 -0.002 0.000 0.741 274 E HN 0.303 nan 8.360 nan 0.000 0.458 275 N N 1.132 119.797 118.700 -0.058 0.000 2.402 275 N HA 0.002 4.741 4.740 -0.002 0.000 0.252 275 N C -1.876 173.631 175.510 -0.005 0.000 1.118 275 N CA -1.926 51.074 53.050 -0.083 0.000 0.945 275 N CB 1.007 39.417 38.487 -0.128 0.000 1.147 275 N HN -0.162 nan 8.380 nan 0.000 0.495 276 P HA -0.151 nan 4.420 nan 0.000 0.218 276 P C 0.253 177.573 177.300 0.033 0.000 1.146 276 P CA 1.143 64.250 63.100 0.012 0.000 0.813 276 P CB 0.423 32.116 31.700 -0.012 0.000 0.778 277 D N -0.655 119.754 120.400 0.014 0.000 2.263 277 D HA -0.108 4.531 4.640 -0.002 0.000 0.208 277 D C 1.586 177.901 176.300 0.024 0.000 0.971 277 D CA 0.709 54.718 54.000 0.015 0.000 0.867 277 D CB -0.613 40.186 40.800 -0.002 0.000 0.929 277 D HN 0.161 nan 8.370 nan 0.000 0.492 278 N N 0.008 118.742 118.700 0.056 0.000 2.396 278 N HA -0.127 4.612 4.740 -0.002 0.000 0.180 278 N C 1.580 177.118 175.510 0.046 0.000 1.028 278 N CA 0.464 53.552 53.050 0.063 0.000 0.893 278 N CB -0.237 38.335 38.487 0.141 0.000 0.967 278 N HN 0.448 nan 8.380 nan 0.000 0.440 279 H N 0.567 119.640 119.070 0.006 0.000 2.326 279 H HA 0.083 4.638 4.556 -0.002 0.000 0.301 279 H C 1.838 177.150 175.328 -0.027 0.000 1.081 279 H CA 1.977 58.031 56.048 0.010 0.000 1.334 279 H CB -0.029 29.743 29.762 0.016 0.000 1.385 279 H HN 0.157 nan 8.280 nan 0.000 0.504 280 A N 0.133 122.926 122.820 -0.044 0.000 1.930 280 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 280 A C 2.647 180.091 177.584 -0.234 0.000 1.175 280 A CA 1.485 53.450 52.037 -0.120 0.000 0.627 280 A CB -0.898 18.077 19.000 -0.042 0.000 0.815 280 A HN 0.340 nan 8.150 nan 0.000 0.443 281 V N 0.267 120.020 119.914 -0.268 0.000 2.255 281 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 281 V C 2.423 178.162 176.094 -0.592 0.000 1.051 281 V CA 2.266 64.253 62.300 -0.522 0.000 1.018 281 V CB -0.694 30.827 31.823 -0.503 0.000 0.641 281 V HN 0.584 nan 8.190 nan 0.000 0.445 282 I N -0.513 119.887 120.570 -0.284 0.000 2.252 282 I HA -0.151 4.018 4.170 -0.002 0.000 0.245 282 I C 2.623 178.699 176.117 -0.067 0.000 1.102 282 I CA 1.187 62.446 61.300 -0.069 0.000 1.385 282 I CB -0.366 37.647 38.000 0.021 0.000 1.064 282 I HN 0.291 nan 8.210 nan 0.000 0.414 283 E N 0.823 120.905 120.200 -0.197 0.000 2.150 283 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 283 E C 2.225 178.782 176.600 -0.071 0.000 0.985 283 E CA 1.182 57.493 56.400 -0.149 0.000 0.814 283 E CB -0.469 29.081 29.700 -0.250 0.000 0.752 283 E HN 0.539 nan 8.360 nan 0.000 0.466 284 G N 0.527 109.248 108.800 -0.130 0.000 2.421 284 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 284 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 284 G C 1.210 176.156 174.900 0.077 0.000 1.171 284 G CA 0.494 45.540 45.100 -0.090 0.000 0.775 284 G HN 0.212 nan 8.290 nan 0.000 0.543 285 W N 1.006 122.335 121.300 0.047 0.000 2.363 285 W HA 0.069 4.728 4.660 -0.002 0.000 0.296 285 W C 2.544 179.174 176.519 0.185 0.000 1.212 285 W CA 0.193 57.628 57.345 0.150 0.000 1.260 285 W CB -0.923 28.604 29.460 0.112 0.000 1.131 285 W HN 0.189 nan 8.180 nan 0.000 0.530 286 I N 0.436 121.179 120.570 0.289 0.000 2.179 286 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 286 I C 2.329 178.540 176.117 0.157 0.000 1.088 286 I CA 1.469 62.880 61.300 0.185 0.000 1.357 286 I CB -0.737 37.313 38.000 0.084 0.000 1.051 286 I HN -0.082 nan 8.210 nan 0.000 0.409 287 E N 1.299 121.558 120.200 0.099 0.000 2.085 287 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 287 E C 2.021 178.644 176.600 0.039 0.000 0.994 287 E CA 1.237 57.669 56.400 0.053 0.000 0.801 287 E CB -0.463 29.248 29.700 0.019 0.000 0.743 287 E HN 0.503 nan 8.360 nan 0.000 0.453 288 K N -0.129 120.303 120.400 0.053 0.000 2.097 288 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 288 K C 1.623 178.097 176.600 -0.209 0.000 1.049 288 K CA 1.419 57.654 56.287 -0.087 0.000 0.933 288 K CB -0.089 32.362 32.500 -0.083 0.000 0.717 288 K HN 0.119 nan 8.250 nan 0.000 0.442 289 W N 0.191 121.502 121.300 0.018 0.000 2.872 289 W HA 0.241 4.900 4.660 -0.001 0.000 0.266 289 W C 2.169 178.681 176.519 -0.012 0.000 1.276 289 W CA -0.346 56.992 57.345 -0.012 0.000 1.471 289 W CB 0.206 29.645 29.460 -0.035 0.000 1.071 289 W HN -0.002 nan 8.180 nan 0.000 0.619 290 R N 0.773 121.376 120.500 0.172 0.000 2.091 290 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 290 R C -0.742 175.597 176.300 0.065 0.000 1.136 290 R CA 1.683 57.848 56.100 0.108 0.000 0.959 290 R CB -1.415 28.930 30.300 0.075 0.000 0.856 290 R HN 0.043 nan 8.270 nan 0.000 0.437 291 P HA -0.195 nan 4.420 nan 0.000 0.214 291 P C 1.313 178.619 177.300 0.010 0.000 1.163 291 P CA 1.324 64.426 63.100 0.004 0.000 0.889 291 P CB -0.104 31.577 31.700 -0.032 0.000 0.790 292 L N -1.323 119.908 121.223 0.013 0.000 2.042 292 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 292 L C 2.405 179.320 176.870 0.074 0.000 1.076 292 L CA 1.867 56.731 54.840 0.039 0.000 0.749 292 L CB -1.009 41.092 42.059 0.070 0.000 0.893 292 L HN -0.017 nan 8.230 nan 0.000 0.432 293 A N -0.684 122.197 122.820 0.102 0.000 1.897 293 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 293 A C 1.884 179.501 177.584 0.055 0.000 1.181 293 A CA 1.610 53.700 52.037 0.088 0.000 0.620 293 A CB -0.392 18.666 19.000 0.096 0.000 0.821 293 A HN 0.344 nan 8.150 nan 0.000 0.443 294 D N -0.396 120.031 120.400 0.046 0.000 2.144 294 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 294 D C 2.156 178.470 176.300 0.024 0.000 0.978 294 D CA 0.963 54.983 54.000 0.032 0.000 0.833 294 D CB -0.277 40.539 40.800 0.026 0.000 0.961 294 D HN 0.410 nan 8.370 nan 0.000 0.470 295 R N 0.565 121.076 120.500 0.018 0.000 2.075 295 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 295 R C 2.324 178.630 176.300 0.011 0.000 1.126 295 R CA 1.087 57.191 56.100 0.007 0.000 0.963 295 R CB -0.229 30.069 30.300 -0.003 0.000 0.858 295 R HN 0.076 nan 8.270 nan 0.000 0.435 296 A N 1.346 124.179 122.820 0.022 0.000 1.884 296 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 296 A C 2.375 179.979 177.584 0.033 0.000 1.197 296 A CA 2.144 54.197 52.037 0.027 0.000 0.637 296 A CB -0.972 18.053 19.000 0.041 0.000 0.827 296 A HN 0.444 nan 8.150 nan 0.000 0.450 297 A N -0.480 122.361 122.820 0.036 0.000 1.883 297 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 297 A C 1.919 179.542 177.584 0.065 0.000 1.186 297 A CA 1.877 53.947 52.037 0.054 0.000 0.624 297 A CB -0.671 18.356 19.000 0.045 0.000 0.822 297 A HN 0.666 nan 8.150 nan 0.000 0.444 298 E N -0.265 119.954 120.200 0.032 0.000 2.058 298 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 298 E C 2.317 178.911 176.600 -0.010 0.000 0.997 298 E CA 1.170 57.577 56.400 0.011 0.000 0.801 298 E CB -0.332 29.369 29.700 0.002 0.000 0.746 298 E HN 0.616 nan 8.360 nan 0.000 0.450 299 A N 0.566 123.378 122.820 -0.013 0.000 1.930 299 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 299 A C 2.047 179.575 177.584 -0.092 0.000 1.175 299 A CA 1.312 53.319 52.037 -0.049 0.000 0.627 299 A CB -0.738 18.236 19.000 -0.044 0.000 0.815 299 A HN 0.391 nan 8.150 nan 0.000 0.443 300 Y N 0.491 120.677 120.300 -0.189 0.000 2.128 300 Y HA -0.170 4.379 4.550 -0.002 0.000 0.284 300 Y C 1.940 177.717 175.900 -0.205 0.000 1.154 300 Y CA 1.940 59.865 58.100 -0.290 0.000 1.149 300 Y CB -0.296 37.993 38.460 -0.284 0.000 0.976 300 Y HN 0.219 nan 8.280 nan 0.000 0.505 301 L N -0.863 120.293 121.223 -0.110 0.000 2.141 301 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 301 L C 2.411 179.185 176.870 -0.161 0.000 1.094 301 L CA 1.357 56.119 54.840 -0.131 0.000 0.763 301 L CB -0.593 41.467 42.059 0.002 0.000 0.908 301 L HN 0.169 nan 8.230 nan 0.000 0.437 302 S N -0.098 115.522 115.700 -0.133 0.000 2.368 302 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 302 S C 1.909 176.416 174.600 -0.154 0.000 1.030 302 S CA 1.590 59.723 58.200 -0.112 0.000 0.999 302 S CB -0.350 62.801 63.200 -0.083 0.000 0.844 302 S HN 0.424 nan 8.310 nan 0.000 0.459 303 M N 1.018 120.477 119.600 -0.236 0.000 2.132 303 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 303 M C 2.095 178.218 176.300 -0.295 0.000 1.065 303 M CA 1.364 56.506 55.300 -0.263 0.000 1.122 303 M CB -0.212 32.183 32.600 -0.342 0.000 1.365 303 M HN 0.333 nan 8.290 nan 0.000 0.411 304 L N 0.152 121.115 121.223 -0.433 0.000 2.093 304 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 304 L C 2.168 178.960 176.870 -0.130 0.000 1.085 304 L CA 1.802 56.441 54.840 -0.336 0.000 0.755 304 L CB -0.663 41.133 42.059 -0.438 0.000 0.904 304 L HN 0.279 nan 8.230 nan 0.000 0.435 305 S N -0.853 114.781 115.700 -0.109 0.000 2.402 305 S HA -0.046 4.423 4.470 -0.002 0.000 0.229 305 S C 1.128 175.711 174.600 -0.027 0.000 1.021 305 S CA 0.763 58.938 58.200 -0.042 0.000 0.974 305 S CB -0.414 62.762 63.200 -0.040 0.000 0.800 305 S HN 0.761 nan 8.310 nan 0.000 0.484 306 S N 0.861 116.531 115.700 -0.050 0.000 2.686 306 S HA 0.382 4.851 4.470 -0.002 0.000 0.270 306 S C -0.373 174.216 174.600 -0.018 0.000 1.194 306 S CA -0.873 57.306 58.200 -0.034 0.000 0.990 306 S CB 0.620 63.791 63.200 -0.049 0.000 1.029 306 S HN 0.109 nan 8.310 nan 0.000 0.560 307 D N 0.000 120.391 120.400 -0.016 0.000 6.856 307 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 307 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 307 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683