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 1gx3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AMDLGGYLTR IGLDGRPRPD LGTLHAIVAA HNRSIPFENL DPLLGIPVAD DATA SEQUENCE LSAEALFAKL VDRRRGGYCY EHNGLLGYVL EELGFEVERL SGRVVWMRAD DATA SEQUENCE DAPLPAQTHN VLSVAVPGAD GRYLVDVGFG GQTLTSPIRL EAGPVQQTRH DATA SEQUENCE EPYRLTRHGD DHTLAAQVRG EWQPLYTFTT EPRPRIDLEV GSWYVSTHPG DATA SEQUENCE SHFVTGLTVA VVTDDARYNL RGRNLAVHRS GATEHIRFDS AAQVLDAIVN DATA SEQUENCE RFGIDLGDLA GRDVQARVAE VLDT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 M N 1.887 121.438 119.600 -0.082 0.000 2.314 3 M HA 0.181 4.661 4.480 -0.000 0.000 0.342 3 M C 1.164 177.396 176.300 -0.113 0.000 1.171 3 M CA -0.550 54.657 55.300 -0.155 0.000 1.098 3 M CB 1.097 33.552 32.600 -0.242 0.000 1.559 3 M HN 0.969 nan 8.290 nan 0.000 0.459 4 D N 2.245 122.561 120.400 -0.139 0.000 2.120 4 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 4 D C 1.378 177.681 176.300 0.005 0.000 0.994 4 D CA 2.124 56.087 54.000 -0.063 0.000 0.838 4 D CB 0.208 40.968 40.800 -0.067 0.000 0.976 4 D HN 0.729 nan 8.370 nan 0.000 0.447 5 L N -2.262 118.985 121.223 0.040 0.000 4.982 5 L HA -0.268 4.072 4.340 -0.000 0.000 0.402 5 L C 1.897 178.909 176.870 0.237 0.000 0.863 5 L CA 0.751 55.719 54.840 0.213 0.000 1.876 5 L CB -1.810 40.354 42.059 0.176 0.000 1.554 5 L HN 0.283 nan 8.230 nan 0.000 0.603 6 G N 0.112 108.997 108.800 0.143 0.000 2.459 6 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 6 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 6 G C 1.326 176.306 174.900 0.133 0.000 1.183 6 G CA 1.274 46.443 45.100 0.116 0.000 0.776 6 G HN 0.564 nan 8.290 nan 0.000 0.552 7 G N -0.593 108.302 108.800 0.158 0.000 2.448 7 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 7 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 7 G C 1.608 176.606 174.900 0.163 0.000 1.127 7 G CA 1.116 46.303 45.100 0.146 0.000 0.766 7 G HN 0.465 nan 8.290 nan 0.000 0.552 8 Y N 1.018 121.399 120.300 0.135 0.000 2.184 8 Y HA 0.080 4.630 4.550 -0.000 0.000 0.290 8 Y C 2.543 178.471 175.900 0.047 0.000 1.129 8 Y CA 1.095 59.240 58.100 0.075 0.000 1.144 8 Y CB -0.278 38.264 38.460 0.136 0.000 0.995 8 Y HN 0.094 nan 8.280 nan 0.000 0.513 9 L N -0.685 120.573 121.223 0.059 0.000 2.079 9 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 9 L C 2.303 179.120 176.870 -0.089 0.000 1.081 9 L CA 1.864 56.684 54.840 -0.033 0.000 0.752 9 L CB -0.958 41.151 42.059 0.083 0.000 0.896 9 L HN 0.208 nan 8.230 nan 0.000 0.433 10 T N -1.085 113.443 114.554 -0.043 0.000 2.737 10 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 10 T C 2.015 176.655 174.700 -0.099 0.000 1.038 10 T CA 1.332 63.404 62.100 -0.047 0.000 1.144 10 T CB -0.178 68.683 68.868 -0.011 0.000 0.866 10 T HN 0.143 nan 8.240 nan 0.000 0.434 11 R N 1.698 122.110 120.500 -0.146 0.000 2.096 11 R HA -0.038 4.302 4.340 -0.000 0.000 0.240 11 R C 2.134 178.288 176.300 -0.242 0.000 1.139 11 R CA 1.409 57.395 56.100 -0.189 0.000 0.952 11 R CB -0.664 29.501 30.300 -0.226 0.000 0.854 11 R HN 0.666 nan 8.270 nan 0.000 0.436 12 I N -3.077 117.280 120.570 -0.355 0.000 3.812 12 I HA 0.377 4.547 4.170 -0.000 0.000 0.320 12 I C 0.730 176.756 176.117 -0.152 0.000 1.276 12 I CA 0.504 61.631 61.300 -0.288 0.000 1.164 12 I CB -0.034 37.730 38.000 -0.394 0.000 1.009 12 I HN 0.298 nan 8.210 nan 0.000 0.431 13 G N 1.987 110.714 108.800 -0.121 0.000 2.176 13 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 13 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 13 G C -0.052 174.824 174.900 -0.041 0.000 1.024 13 G CA 0.474 45.535 45.100 -0.065 0.000 0.755 13 G HN 0.463 nan 8.290 nan 0.000 0.507 14 L N 0.073 121.269 121.223 -0.045 0.000 2.376 14 L HA 0.767 5.107 4.340 -0.000 0.000 0.267 14 L C 0.260 177.133 176.870 0.005 0.000 1.035 14 L CA -0.856 53.979 54.840 -0.008 0.000 0.800 14 L CB 1.191 43.256 42.059 0.009 0.000 1.290 14 L HN 0.415 nan 8.230 nan 0.000 0.462 15 D N -0.701 119.712 120.400 0.022 0.000 2.579 15 D HA 0.527 5.167 4.640 -0.000 0.000 0.257 15 D C 0.018 176.341 176.300 0.039 0.000 1.176 15 D CA 0.048 54.065 54.000 0.027 0.000 0.914 15 D CB 1.938 42.749 40.800 0.019 0.000 1.431 15 D HN 0.711 nan 8.370 nan 0.000 0.454 16 G N 0.217 109.040 108.800 0.039 0.000 2.641 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 16 G C -0.708 174.227 174.900 0.057 0.000 1.315 16 G CA -0.472 44.653 45.100 0.041 0.000 0.907 16 G HN 0.685 nan 8.290 nan 0.000 0.572 17 R N 0.779 121.312 120.500 0.055 0.000 2.439 17 R HA 0.458 4.798 4.340 -0.000 0.000 0.310 17 R C -1.566 174.774 176.300 0.066 0.000 0.955 17 R CA -1.153 54.987 56.100 0.068 0.000 0.853 17 R CB 1.231 31.564 30.300 0.055 0.000 1.171 17 R HN 0.449 nan 8.270 nan 0.000 0.449 18 P HA 0.116 nan 4.420 nan 0.000 0.313 18 P C -0.665 176.670 177.300 0.059 0.000 1.332 18 P CA -0.283 62.873 63.100 0.095 0.000 0.777 18 P CB 0.491 32.285 31.700 0.156 0.000 1.599 19 R N -0.738 119.796 120.500 0.055 0.000 2.522 19 R HA 0.222 4.562 4.340 -0.000 0.000 0.273 19 R C -2.840 173.394 176.300 -0.110 0.000 1.133 19 R CA -1.590 54.495 56.100 -0.025 0.000 0.969 19 R CB 1.454 31.748 30.300 -0.010 0.000 1.235 19 R HN 0.137 nan 8.270 nan 0.000 0.433 20 P HA -0.028 nan 4.420 nan 0.000 0.219 20 P C -1.469 175.605 177.300 -0.377 0.000 1.501 20 P CA 0.761 63.381 63.100 -0.800 0.000 1.124 20 P CB -0.432 30.879 31.700 -0.648 0.000 1.848 21 D N -1.365 118.993 120.400 -0.069 0.000 2.583 21 D HA 0.176 4.816 4.640 -0.000 0.000 0.248 21 D C 0.651 177.044 176.300 0.156 0.000 1.209 21 D CA -0.892 53.135 54.000 0.045 0.000 0.848 21 D CB 0.249 41.058 40.800 0.015 0.000 1.431 21 D HN -0.193 nan 8.370 nan 0.000 0.436 22 L N 1.433 122.697 121.223 0.068 0.000 1.976 22 L HA -0.030 4.310 4.340 -0.000 0.000 0.223 22 L C 2.343 179.325 176.870 0.187 0.000 1.081 22 L CA 2.995 57.858 54.840 0.039 0.000 0.784 22 L CB -1.279 40.777 42.059 -0.006 0.000 0.896 22 L HN 0.822 nan 8.230 nan 0.000 0.438 23 G N -1.948 106.927 108.800 0.125 0.000 2.703 23 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.222 23 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.222 23 G C 1.405 176.395 174.900 0.149 0.000 1.183 23 G CA 2.016 47.175 45.100 0.099 0.000 0.775 23 G HN 0.515 nan 8.290 nan 0.000 0.615 24 T N 1.158 115.802 114.554 0.150 0.000 2.708 24 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 24 T C 2.253 177.042 174.700 0.149 0.000 1.037 24 T CA 1.205 63.406 62.100 0.168 0.000 1.146 24 T CB -0.382 68.621 68.868 0.226 0.000 0.865 24 T HN 0.106 nan 8.240 nan 0.000 0.435 25 L N 1.372 122.670 121.223 0.125 0.000 1.997 25 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 25 L C 2.480 179.294 176.870 -0.094 0.000 1.074 25 L CA 1.886 56.663 54.840 -0.105 0.000 0.763 25 L CB -0.974 40.939 42.059 -0.243 0.000 0.890 25 L HN 0.413 nan 8.230 nan 0.000 0.434 26 H N -0.936 118.108 119.070 -0.043 0.000 2.319 26 H HA -0.150 4.406 4.556 0.000 0.000 0.299 26 H C 2.068 177.401 175.328 0.008 0.000 1.092 26 H CA 1.517 57.553 56.048 -0.020 0.000 1.302 26 H CB -0.348 29.407 29.762 -0.010 0.000 1.373 26 H HN 0.527 nan 8.280 nan 0.000 0.497 27 A N 1.547 124.464 122.820 0.162 0.000 1.873 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 27 A C 2.663 180.301 177.584 0.090 0.000 1.193 27 A CA 1.820 53.922 52.037 0.109 0.000 0.629 27 A CB -0.950 18.108 19.000 0.096 0.000 0.826 27 A HN 0.323 nan 8.150 nan 0.000 0.447 28 I N -0.527 120.094 120.570 0.085 0.000 2.226 28 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 28 I C 2.325 178.505 176.117 0.106 0.000 1.100 28 I CA 1.208 62.570 61.300 0.103 0.000 1.374 28 I CB -0.589 37.475 38.000 0.106 0.000 1.057 28 I HN 0.155 nan 8.210 nan 0.000 0.413 29 V N 1.269 121.205 119.914 0.037 0.000 2.343 29 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 29 V C 2.792 178.935 176.094 0.082 0.000 1.051 29 V CA 2.039 64.352 62.300 0.021 0.000 1.036 29 V CB -0.933 30.846 31.823 -0.073 0.000 0.654 29 V HN 0.495 nan 8.190 nan 0.000 0.451 30 A N -0.055 122.816 122.820 0.085 0.000 1.877 30 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 30 A C 2.443 180.088 177.584 0.101 0.000 1.186 30 A CA 2.129 54.227 52.037 0.102 0.000 0.620 30 A CB -0.869 18.192 19.000 0.102 0.000 0.822 30 A HN 0.559 nan 8.150 nan 0.000 0.443 31 A N -0.933 121.939 122.820 0.087 0.000 1.865 31 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 31 A C 2.013 179.631 177.584 0.057 0.000 1.191 31 A CA 2.162 54.230 52.037 0.052 0.000 0.623 31 A CB -1.117 17.894 19.000 0.019 0.000 0.826 31 A HN 0.774 nan 8.150 nan 0.000 0.444 32 H N 0.248 119.330 119.070 0.021 0.000 2.289 32 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 32 H C 2.176 177.549 175.328 0.076 0.000 1.091 32 H CA 2.172 58.254 56.048 0.057 0.000 1.274 32 H CB -0.029 29.807 29.762 0.123 0.000 1.364 32 H HN 0.467 nan 8.280 nan 0.000 0.490 33 N N 0.314 119.164 118.700 0.251 0.000 2.060 33 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 33 N C 1.989 177.577 175.510 0.131 0.000 1.028 33 N CA 2.010 55.163 53.050 0.173 0.000 0.861 33 N CB -0.329 38.228 38.487 0.116 0.000 1.029 33 N HN 0.641 nan 8.380 nan 0.000 0.428 34 R N -0.279 120.278 120.500 0.097 0.000 2.246 34 R HA 0.261 4.601 4.340 -0.000 0.000 0.199 34 R C 1.705 178.024 176.300 0.032 0.000 0.984 34 R CA 0.785 56.927 56.100 0.071 0.000 1.015 34 R CB -0.004 30.332 30.300 0.060 0.000 0.930 34 R HN -0.031 nan 8.270 nan 0.000 0.475 35 S N 0.869 116.568 115.700 -0.001 0.000 2.412 35 S HA 0.269 4.739 4.470 -0.000 0.000 0.223 35 S C 0.767 175.334 174.600 -0.056 0.000 1.048 35 S CA 0.173 58.339 58.200 -0.057 0.000 0.954 35 S CB 0.239 63.360 63.200 -0.133 0.000 0.840 35 S HN 0.138 nan 8.310 nan 0.000 0.503 36 I N 3.488 124.020 120.570 -0.065 0.000 2.355 36 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 36 I C -2.729 173.523 176.117 0.226 0.000 0.999 36 I CA -2.480 58.816 61.300 -0.006 0.000 1.163 36 I CB 1.991 39.875 38.000 -0.194 0.000 1.316 36 I HN 0.009 nan 8.210 nan 0.000 0.454 37 P HA 0.174 nan 4.420 nan 0.000 0.281 37 P C -0.775 176.734 177.300 0.347 0.000 1.249 37 P CA -0.418 62.832 63.100 0.250 0.000 0.810 37 P CB 0.742 32.557 31.700 0.191 0.000 1.008 38 F N 2.255 122.283 119.950 0.130 0.000 2.456 38 F HA 0.280 4.807 4.527 0.000 0.000 0.358 38 F C 0.404 176.222 175.800 0.031 0.000 1.095 38 F CA 0.542 58.605 58.000 0.105 0.000 1.216 38 F CB 0.491 39.466 39.000 -0.041 0.000 1.125 38 F HN 0.401 nan 8.300 nan 0.000 0.549 39 E N 3.184 123.204 120.200 -0.300 0.000 2.388 39 E HA 0.229 4.579 4.350 -0.000 0.000 0.280 39 E C -1.591 174.818 176.600 -0.320 0.000 1.019 39 E CA -1.004 55.295 56.400 -0.168 0.000 0.806 39 E CB 0.954 30.584 29.700 -0.117 0.000 1.246 39 E HN 0.448 nan 8.360 nan 0.000 0.443 40 N N 2.655 121.279 118.700 -0.127 0.000 2.433 40 N HA 0.126 4.866 4.740 -0.000 0.000 0.270 40 N C 0.162 175.612 175.510 -0.100 0.000 1.354 40 N CA -0.303 52.662 53.050 -0.141 0.000 0.889 40 N CB -0.044 38.520 38.487 0.129 0.000 1.285 40 N HN 0.620 nan 8.380 nan 0.000 0.503 41 L N -0.095 121.059 121.223 -0.114 0.000 2.079 41 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 41 L C 1.589 178.398 176.870 -0.102 0.000 1.081 41 L CA 1.464 56.251 54.840 -0.088 0.000 0.752 41 L CB -0.315 41.693 42.059 -0.084 0.000 0.896 41 L HN 0.083 nan 8.230 nan 0.000 0.433 42 D N -0.351 119.960 120.400 -0.148 0.000 2.088 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 42 D C -0.450 175.769 176.300 -0.135 0.000 0.992 42 D CA 1.522 55.433 54.000 -0.148 0.000 0.831 42 D CB -1.459 39.226 40.800 -0.193 0.000 0.973 42 D HN 0.201 nan 8.370 nan 0.000 0.447 43 P HA -0.116 nan 4.420 nan 0.000 0.215 43 P C 1.773 179.041 177.300 -0.054 0.000 1.157 43 P CA 0.715 63.755 63.100 -0.102 0.000 0.868 43 P CB -0.085 31.584 31.700 -0.052 0.000 0.788 44 L N -1.003 120.202 121.223 -0.030 0.000 2.081 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 44 L C 1.792 178.639 176.870 -0.037 0.000 1.080 44 L CA 1.881 56.709 54.840 -0.020 0.000 0.754 44 L CB -1.202 40.849 42.059 -0.013 0.000 0.893 44 L HN -0.100 nan 8.230 nan 0.000 0.433 45 L N -0.685 120.507 121.223 -0.050 0.000 2.741 45 L HA 0.332 4.672 4.340 -0.000 0.000 0.237 45 L C 1.264 178.102 176.870 -0.053 0.000 1.178 45 L CA 0.372 55.184 54.840 -0.048 0.000 0.973 45 L CB -0.403 41.627 42.059 -0.048 0.000 1.255 45 L HN 0.489 nan 8.230 nan 0.000 0.498 46 G N 0.922 109.683 108.800 -0.065 0.000 2.136 46 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 46 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 46 G C 0.052 174.905 174.900 -0.079 0.000 0.989 46 G CA -0.208 44.848 45.100 -0.073 0.000 0.682 46 G HN 0.311 nan 8.290 nan 0.000 0.522 47 I N 1.785 122.302 120.570 -0.088 0.000 2.330 47 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 47 I C -2.072 173.975 176.117 -0.116 0.000 1.025 47 I CA -2.480 58.771 61.300 -0.081 0.000 1.197 47 I CB 1.797 39.753 38.000 -0.073 0.000 1.358 47 I HN -0.149 nan 8.210 nan 0.000 0.467 48 P HA 0.024 nan 4.420 nan 0.000 0.269 48 P C -0.428 176.830 177.300 -0.070 0.000 1.209 48 P CA -0.171 62.837 63.100 -0.153 0.000 0.776 48 P CB 0.655 32.277 31.700 -0.130 0.000 0.876 49 V N 2.799 122.664 119.914 -0.082 0.000 2.258 49 V HA 0.276 4.396 4.120 -0.000 0.000 0.258 49 V C 1.161 177.312 176.094 0.095 0.000 1.121 49 V CA 0.410 62.686 62.300 -0.041 0.000 0.942 49 V CB -0.267 31.461 31.823 -0.159 0.000 1.170 49 V HN 0.707 nan 8.190 nan 0.000 0.487 50 A N 2.815 125.728 122.820 0.155 0.000 2.035 50 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 50 A C 0.974 178.632 177.584 0.123 0.000 1.206 50 A CA 0.264 52.446 52.037 0.241 0.000 0.773 50 A CB 0.165 19.371 19.000 0.345 0.000 0.878 50 A HN 0.606 nan 8.150 nan 0.000 0.469 51 D N 0.351 120.804 120.400 0.088 0.000 2.392 51 D HA 0.438 5.078 4.640 -0.000 0.000 0.228 51 D C -0.105 176.244 176.300 0.081 0.000 1.074 51 D CA -0.209 53.832 54.000 0.069 0.000 0.838 51 D CB 0.809 41.640 40.800 0.051 0.000 1.067 51 D HN 0.193 nan 8.370 nan 0.000 0.511 52 L N 2.861 124.146 121.223 0.102 0.000 2.848 52 L HA 0.136 4.476 4.340 -0.000 0.000 0.240 52 L C 0.933 177.942 176.870 0.232 0.000 1.232 52 L CA -0.367 54.568 54.840 0.158 0.000 1.031 52 L CB -0.173 41.980 42.059 0.156 0.000 1.338 52 L HN 0.271 nan 8.230 nan 0.000 0.509 53 S N -0.613 115.171 115.700 0.141 0.000 2.585 53 S HA 0.361 4.831 4.470 -0.000 0.000 0.273 53 S C 1.500 176.062 174.600 -0.062 0.000 1.339 53 S CA -0.040 58.205 58.200 0.075 0.000 1.028 53 S CB 1.993 65.198 63.200 0.007 0.000 0.906 53 S HN 0.235 nan 8.310 nan 0.000 0.528 54 A N 1.852 124.356 122.820 -0.527 0.000 1.892 54 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 54 A C 2.041 179.570 177.584 -0.093 0.000 1.188 54 A CA 2.119 53.764 52.037 -0.653 0.000 0.631 54 A CB -1.366 17.052 19.000 -0.971 0.000 0.822 54 A HN 0.911 nan 8.150 nan 0.000 0.447 55 E N -0.012 120.108 120.200 -0.133 0.000 2.033 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 55 E C 2.325 178.942 176.600 0.028 0.000 1.011 55 E CA 1.666 58.034 56.400 -0.053 0.000 0.815 55 E CB -0.677 28.984 29.700 -0.064 0.000 0.755 55 E HN 0.589 nan 8.360 nan 0.000 0.451 56 A N 0.633 123.463 122.820 0.017 0.000 1.865 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 56 A C 2.306 179.920 177.584 0.049 0.000 1.191 56 A CA 1.609 53.666 52.037 0.032 0.000 0.623 56 A CB -0.855 18.165 19.000 0.034 0.000 0.826 56 A HN 0.207 nan 8.150 nan 0.000 0.444 57 L N -2.300 118.966 121.223 0.071 0.000 1.994 57 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 57 L C 2.585 179.450 176.870 -0.009 0.000 1.071 57 L CA 1.512 56.373 54.840 0.036 0.000 0.745 57 L CB -0.757 41.349 42.059 0.079 0.000 0.892 57 L HN 0.369 nan 8.230 nan 0.000 0.431 58 F N 0.430 120.358 119.950 -0.037 0.000 2.065 58 F HA -0.303 4.225 4.527 0.000 0.000 0.298 58 F C 2.685 178.475 175.800 -0.016 0.000 1.112 58 F CA 1.634 59.622 58.000 -0.019 0.000 1.212 58 F CB -0.837 38.136 39.000 -0.045 0.000 0.975 58 F HN 0.041 nan 8.300 nan 0.000 0.476 59 A N -0.488 122.424 122.820 0.154 0.000 1.892 59 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 59 A C 2.267 179.866 177.584 0.024 0.000 1.188 59 A CA 2.275 54.355 52.037 0.072 0.000 0.631 59 A CB -0.790 18.235 19.000 0.043 0.000 0.822 59 A HN 0.393 nan 8.150 nan 0.000 0.447 60 K N -1.265 119.133 120.400 -0.003 0.000 2.044 60 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 60 K C 1.582 178.144 176.600 -0.064 0.000 1.049 60 K CA 1.068 57.331 56.287 -0.040 0.000 0.945 60 K CB -0.161 32.303 32.500 -0.061 0.000 0.724 60 K HN 0.314 nan 8.250 nan 0.000 0.440 61 L N 0.243 121.413 121.223 -0.090 0.000 2.446 61 L HA -0.000 4.340 4.340 -0.000 0.000 0.219 61 L C 1.656 178.469 176.870 -0.094 0.000 1.116 61 L CA 0.640 55.404 54.840 -0.126 0.000 0.844 61 L CB 0.651 42.598 42.059 -0.186 0.000 0.970 61 L HN -0.004 nan 8.230 nan 0.000 0.457 62 V N -2.061 117.822 119.914 -0.051 0.000 3.219 62 V HA 0.075 4.195 4.120 -0.000 0.000 0.240 62 V C 1.433 177.543 176.094 0.027 0.000 1.222 62 V CA 0.541 62.840 62.300 -0.001 0.000 1.181 62 V CB 0.346 32.208 31.823 0.065 0.000 0.941 62 V HN 0.187 nan 8.190 nan 0.000 0.471 63 D N 0.799 121.224 120.400 0.041 0.000 2.201 63 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 63 D C 2.012 178.317 176.300 0.009 0.000 0.961 63 D CA 0.821 54.842 54.000 0.036 0.000 0.861 63 D CB -0.046 40.782 40.800 0.048 0.000 0.997 63 D HN 0.323 nan 8.370 nan 0.000 0.486 64 R N 0.640 121.138 120.500 -0.004 0.000 2.334 64 R HA 0.236 4.576 4.340 -0.000 0.000 0.220 64 R C -0.002 176.283 176.300 -0.025 0.000 0.917 64 R CA -0.259 55.832 56.100 -0.015 0.000 1.073 64 R CB 0.474 30.762 30.300 -0.020 0.000 1.056 64 R HN -0.076 nan 8.270 nan 0.000 0.506 65 R N 1.577 122.060 120.500 -0.028 0.000 3.405 65 R HA -0.158 4.182 4.340 -0.000 0.000 0.258 65 R C -0.363 175.912 176.300 -0.043 0.000 1.030 65 R CA 0.728 56.806 56.100 -0.037 0.000 0.691 65 R CB -1.330 28.953 30.300 -0.028 0.000 1.093 65 R HN 0.274 nan 8.270 nan 0.000 0.448 66 R N -0.505 119.960 120.500 -0.058 0.000 2.700 66 R HA 0.599 4.939 4.340 -0.000 0.000 0.253 66 R C 1.062 177.310 176.300 -0.087 0.000 1.091 66 R CA 0.105 56.164 56.100 -0.069 0.000 1.104 66 R CB 1.032 31.282 30.300 -0.082 0.000 1.202 66 R HN 0.235 nan 8.270 nan 0.000 0.532 67 G N -1.375 107.371 108.800 -0.090 0.000 2.671 67 G HA2 0.658 4.618 3.960 -0.000 0.000 0.275 67 G HA3 0.658 4.618 3.960 -0.000 0.000 0.275 67 G C -0.683 174.106 174.900 -0.186 0.000 1.368 67 G CA -0.231 44.814 45.100 -0.093 0.000 1.044 67 G HN 0.625 nan 8.290 nan 0.000 0.543 68 G N -2.206 106.465 108.800 -0.217 0.000 2.548 68 G HA2 0.577 4.537 3.960 -0.000 0.000 0.301 68 G HA3 0.577 4.537 3.960 -0.000 0.000 0.301 68 G C -0.956 173.735 174.900 -0.348 0.000 1.349 68 G CA -0.386 44.527 45.100 -0.312 0.000 0.792 68 G HN 0.948 nan 8.290 nan 0.000 0.481 69 Y N -1.971 118.038 120.300 -0.486 0.000 2.645 69 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 69 Y C 2.319 178.148 175.900 -0.118 0.000 1.234 69 Y CA -0.249 57.404 58.100 -0.746 0.000 1.352 69 Y CB 0.274 38.203 38.460 -0.885 0.000 1.556 69 Y HN 0.801 nan 8.280 nan 0.000 0.607 70 C N -0.985 118.379 119.300 0.107 0.000 2.413 70 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 70 C C 2.222 177.235 174.990 0.039 0.000 1.236 70 C CA 0.905 59.978 59.018 0.091 0.000 1.735 70 C CB -2.141 25.620 27.740 0.035 0.000 2.031 70 C HN 0.880 nan 8.230 nan 0.000 0.474 71 Y N 1.953 122.288 120.300 0.059 0.000 2.274 71 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 71 Y C 2.723 178.692 175.900 0.115 0.000 1.145 71 Y CA 2.146 60.296 58.100 0.083 0.000 1.203 71 Y CB -0.462 38.081 38.460 0.138 0.000 0.984 71 Y HN 0.474 nan 8.280 nan 0.000 0.533 72 E N -1.204 119.184 120.200 0.313 0.000 2.046 72 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 72 E C 1.989 178.604 176.600 0.025 0.000 0.982 72 E CA 0.858 57.326 56.400 0.114 0.000 0.800 72 E CB -0.182 29.519 29.700 0.002 0.000 0.756 72 E HN 0.533 nan 8.360 nan 0.000 0.449 73 H N 0.812 119.933 119.070 0.086 0.000 2.253 73 H HA -0.055 4.501 4.556 0.000 0.000 0.296 73 H C 1.910 177.215 175.328 -0.038 0.000 1.074 73 H CA 1.374 57.470 56.048 0.079 0.000 1.263 73 H CB -0.078 29.742 29.762 0.096 0.000 1.363 73 H HN 0.112 nan 8.280 nan 0.000 0.489 74 N N 0.291 119.030 118.700 0.064 0.000 2.459 74 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 74 N C 2.039 177.491 175.510 -0.096 0.000 1.046 74 N CA 0.721 53.721 53.050 -0.083 0.000 0.904 74 N CB -0.358 38.033 38.487 -0.160 0.000 0.964 74 N HN 0.379 nan 8.380 nan 0.000 0.444 75 G N 1.470 110.259 108.800 -0.019 0.000 2.414 75 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 75 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 75 G C 1.573 176.487 174.900 0.025 0.000 1.188 75 G CA 0.383 45.473 45.100 -0.018 0.000 0.783 75 G HN 0.226 nan 8.290 nan 0.000 0.537 76 L N 0.281 121.540 121.223 0.059 0.000 1.955 76 L HA -0.029 4.311 4.340 -0.000 0.000 0.213 76 L C 2.613 179.431 176.870 -0.087 0.000 1.072 76 L CA 1.926 56.759 54.840 -0.013 0.000 0.755 76 L CB -0.798 41.193 42.059 -0.113 0.000 0.888 76 L HN 0.185 nan 8.230 nan 0.000 0.432 77 L N 0.074 121.233 121.223 -0.107 0.000 2.081 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 77 L C 2.310 179.086 176.870 -0.158 0.000 1.080 77 L CA 2.171 56.911 54.840 -0.167 0.000 0.754 77 L CB -1.422 40.505 42.059 -0.221 0.000 0.893 77 L HN 0.412 nan 8.230 nan 0.000 0.433 78 G N -1.777 106.917 108.800 -0.176 0.000 2.440 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 78 G C 1.431 176.238 174.900 -0.156 0.000 1.154 78 G CA 1.159 46.129 45.100 -0.216 0.000 0.767 78 G HN 0.513 nan 8.290 nan 0.000 0.552 79 Y N 0.203 120.499 120.300 -0.007 0.000 2.114 79 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 79 Y C 3.096 179.026 175.900 0.049 0.000 1.143 79 Y CA 0.768 58.902 58.100 0.058 0.000 1.135 79 Y CB -0.524 38.040 38.460 0.173 0.000 0.980 79 Y HN 0.030 nan 8.280 nan 0.000 0.499 80 V N 0.687 120.681 119.914 0.133 0.000 2.231 80 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 80 V C 2.290 178.428 176.094 0.074 0.000 1.054 80 V CA 2.081 64.386 62.300 0.007 0.000 1.015 80 V CB -0.910 30.677 31.823 -0.393 0.000 0.638 80 V HN 0.419 nan 8.190 nan 0.000 0.444 81 L N -0.523 120.713 121.223 0.021 0.000 2.127 81 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 81 L C 2.618 179.639 176.870 0.252 0.000 1.089 81 L CA 1.647 56.544 54.840 0.095 0.000 0.757 81 L CB -0.717 41.236 42.059 -0.176 0.000 0.899 81 L HN 0.472 nan 8.230 nan 0.000 0.434 82 E N 0.097 120.385 120.200 0.146 0.000 2.028 82 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 82 E C 1.816 178.500 176.600 0.140 0.000 0.988 82 E CA 1.021 57.506 56.400 0.142 0.000 0.799 82 E CB -0.029 29.734 29.700 0.105 0.000 0.755 82 E HN 0.280 nan 8.360 nan 0.000 0.447 83 E N 0.476 120.760 120.200 0.139 0.000 2.510 83 E HA -0.093 4.257 4.350 -0.000 0.000 0.202 83 E C 1.078 177.742 176.600 0.107 0.000 1.072 83 E CA 0.394 56.857 56.400 0.106 0.000 0.883 83 E CB -0.040 29.720 29.700 0.099 0.000 0.818 83 E HN 0.169 nan 8.360 nan 0.000 0.548 84 L N -2.338 118.975 121.223 0.150 0.000 2.966 84 L HA 0.373 4.713 4.340 -0.000 0.000 0.262 84 L C 1.250 178.125 176.870 0.007 0.000 1.165 84 L CA 0.235 55.153 54.840 0.129 0.000 0.978 84 L CB 0.876 43.090 42.059 0.257 0.000 1.337 84 L HN 0.233 nan 8.230 nan 0.000 0.563 85 G N -0.397 108.414 108.800 0.018 0.000 2.163 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 85 G C 0.048 174.858 174.900 -0.150 0.000 0.991 85 G CA -0.575 44.470 45.100 -0.091 0.000 0.653 85 G HN 0.098 nan 8.290 nan 0.000 0.518 86 F N 0.978 120.934 119.950 0.009 0.000 2.371 86 F HA 0.589 5.116 4.527 -0.000 0.000 0.329 86 F C 0.890 176.691 175.800 0.002 0.000 1.107 86 F CA -0.696 57.306 58.000 0.002 0.000 1.137 86 F CB 0.934 39.930 39.000 -0.008 0.000 1.214 86 F HN -0.092 nan 8.300 nan 0.000 0.536 87 E N 2.111 122.427 120.200 0.192 0.000 2.130 87 E HA 0.312 4.662 4.350 -0.000 0.000 0.284 87 E C -1.400 175.253 176.600 0.088 0.000 1.018 87 E CA -0.254 56.209 56.400 0.106 0.000 0.817 87 E CB 1.226 30.970 29.700 0.074 0.000 1.078 87 E HN 0.348 nan 8.360 nan 0.000 0.396 88 V N 5.003 124.945 119.914 0.046 0.000 2.417 88 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 88 V C 0.005 176.082 176.094 -0.029 0.000 1.024 88 V CA -0.685 61.611 62.300 -0.007 0.000 0.861 88 V CB 1.609 33.405 31.823 -0.045 0.000 0.985 88 V HN 0.561 nan 8.190 nan 0.000 0.436 89 E N 3.645 123.821 120.200 -0.040 0.000 2.176 89 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 89 E C -0.992 175.560 176.600 -0.080 0.000 0.893 89 E CA -1.067 55.306 56.400 -0.045 0.000 0.761 89 E CB 2.256 31.942 29.700 -0.023 0.000 1.133 89 E HN 0.458 nan 8.360 nan 0.000 0.409 90 R N 2.141 122.589 120.500 -0.086 0.000 2.265 90 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 90 R C -0.456 175.791 176.300 -0.089 0.000 1.053 90 R CA -0.052 55.981 56.100 -0.111 0.000 0.931 90 R CB 0.359 30.596 30.300 -0.105 0.000 1.024 90 R HN 0.359 nan 8.270 nan 0.000 0.457 91 L N 0.872 122.015 121.223 -0.133 0.000 2.319 91 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 91 L C -0.002 176.781 176.870 -0.146 0.000 1.011 91 L CA -0.947 53.835 54.840 -0.098 0.000 0.818 91 L CB 2.129 44.137 42.059 -0.084 0.000 1.316 91 L HN 0.716 nan 8.230 nan 0.000 0.432 92 S N -0.499 115.166 115.700 -0.059 0.000 2.600 92 S HA 0.974 5.444 4.470 -0.000 0.000 0.300 92 S C -0.445 174.161 174.600 0.009 0.000 1.087 92 S CA -0.489 57.671 58.200 -0.067 0.000 0.965 92 S CB 2.300 65.512 63.200 0.020 0.000 1.089 92 S HN 0.920 nan 8.310 nan 0.000 0.496 93 G N 0.457 109.254 108.800 -0.005 0.000 2.682 93 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 93 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 93 G C -1.814 173.164 174.900 0.130 0.000 1.425 93 G CA -1.114 44.058 45.100 0.121 0.000 0.807 93 G HN 0.741 nan 8.290 nan 0.000 0.482 94 R N -0.327 120.292 120.500 0.198 0.000 2.494 94 R HA 0.555 4.895 4.340 -0.000 0.000 0.305 94 R C -0.878 175.572 176.300 0.249 0.000 0.959 94 R CA -0.706 55.506 56.100 0.187 0.000 0.864 94 R CB 2.520 32.913 30.300 0.155 0.000 1.159 94 R HN 0.271 nan 8.270 nan 0.000 0.446 95 V N 4.044 124.099 119.914 0.234 0.000 2.432 95 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 95 V C 1.082 177.331 176.094 0.258 0.000 1.046 95 V CA -0.102 62.378 62.300 0.299 0.000 0.945 95 V CB 1.352 33.350 31.823 0.291 0.000 0.992 95 V HN 0.769 nan 8.190 nan 0.000 0.471 96 V N 1.140 121.226 119.914 0.287 0.000 3.477 96 V HA 0.305 4.425 4.120 -0.000 0.000 0.297 96 V C 0.383 176.635 176.094 0.263 0.000 1.433 96 V CA -0.546 61.886 62.300 0.220 0.000 1.052 96 V CB -0.374 31.552 31.823 0.171 0.000 0.895 96 V HN 0.735 nan 8.190 nan 0.000 0.438 97 W N 3.112 124.495 121.300 0.137 0.000 2.534 97 W HA 0.282 4.942 4.660 -0.000 0.000 0.340 97 W C 0.979 177.528 176.519 0.051 0.000 1.352 97 W CA 0.195 57.611 57.345 0.118 0.000 1.305 97 W CB 0.170 29.757 29.460 0.212 0.000 1.299 97 W HN 0.324 nan 8.180 nan 0.000 0.572 98 M N 3.079 122.545 119.600 -0.223 0.000 2.703 98 M HA -0.326 4.154 4.480 -0.000 0.000 0.186 98 M C 0.362 176.583 176.300 -0.130 0.000 0.582 98 M CA 1.173 56.290 55.300 -0.305 0.000 0.578 98 M CB -2.154 30.093 32.600 -0.590 0.000 2.115 98 M HN 0.543 nan 8.290 nan 0.000 0.611 99 R N 0.127 120.609 120.500 -0.030 0.000 2.490 99 R HA 0.592 4.932 4.340 -0.000 0.000 0.280 99 R C 0.894 177.187 176.300 -0.011 0.000 1.077 99 R CA 0.344 56.440 56.100 -0.006 0.000 1.065 99 R CB 0.734 31.056 30.300 0.038 0.000 1.003 99 R HN 0.416 nan 8.270 nan 0.000 0.470 100 A N 2.424 125.236 122.820 -0.013 0.000 2.583 100 A HA -0.122 4.198 4.320 -0.000 0.000 0.231 100 A C -0.044 177.541 177.584 0.001 0.000 1.065 100 A CA 0.054 52.085 52.037 -0.010 0.000 0.760 100 A CB 0.053 19.049 19.000 -0.007 0.000 1.001 100 A HN 0.760 nan 8.150 nan 0.000 0.509 101 D N 0.593 120.992 120.400 -0.000 0.000 2.414 101 D HA 0.237 4.877 4.640 -0.000 0.000 0.242 101 D C -0.054 176.250 176.300 0.008 0.000 1.129 101 D CA 0.859 54.862 54.000 0.005 0.000 0.885 101 D CB 0.206 41.007 40.800 0.002 0.000 1.198 101 D HN 0.536 nan 8.370 nan 0.000 0.437 102 D N 0.971 121.378 120.400 0.012 0.000 2.708 102 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 102 D C -0.458 175.850 176.300 0.014 0.000 1.146 102 D CA 0.917 54.924 54.000 0.011 0.000 0.662 102 D CB -1.332 39.472 40.800 0.006 0.000 1.059 102 D HN 0.419 nan 8.370 nan 0.000 0.428 103 A N 0.175 123.006 122.820 0.018 0.000 2.246 103 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 103 A C -1.806 175.794 177.584 0.026 0.000 1.103 103 A CA -0.965 51.085 52.037 0.021 0.000 0.844 103 A CB 0.277 19.290 19.000 0.022 0.000 1.136 103 A HN -0.030 nan 8.150 nan 0.000 0.500 104 P HA 0.241 nan 4.420 nan 0.000 0.269 104 P C -0.401 176.921 177.300 0.037 0.000 1.209 104 P CA -0.407 62.711 63.100 0.030 0.000 0.776 104 P CB 0.160 31.878 31.700 0.031 0.000 0.876 105 L N 5.435 126.679 121.223 0.035 0.000 2.601 105 L HA 0.102 4.442 4.340 -0.000 0.000 0.277 105 L C -2.038 174.862 176.870 0.049 0.000 1.219 105 L CA -0.686 54.179 54.840 0.042 0.000 0.915 105 L CB -0.893 41.187 42.059 0.035 0.000 1.160 105 L HN 0.344 nan 8.230 nan 0.000 0.494 106 P HA 0.353 nan 4.420 nan 0.000 0.276 106 P C -1.011 176.330 177.300 0.067 0.000 1.244 106 P CA -0.585 62.560 63.100 0.076 0.000 0.801 106 P CB 0.689 32.451 31.700 0.103 0.000 1.006 107 A N 1.646 124.506 122.820 0.066 0.000 2.429 107 A HA 0.064 4.384 4.320 -0.000 0.000 0.242 107 A C 0.101 177.729 177.584 0.074 0.000 1.088 107 A CA -0.195 51.858 52.037 0.027 0.000 0.784 107 A CB -0.438 18.555 19.000 -0.011 0.000 1.038 107 A HN 0.577 nan 8.150 nan 0.000 0.501 108 Q N 0.470 120.302 119.800 0.054 0.000 2.348 108 Q HA 0.247 4.587 4.340 -0.000 0.000 0.251 108 Q C 0.594 176.687 176.000 0.154 0.000 1.113 108 Q CA 0.596 56.456 55.803 0.095 0.000 0.902 108 Q CB 0.195 28.980 28.738 0.079 0.000 1.333 108 Q HN 0.836 nan 8.270 nan 0.000 0.457 109 T N -2.415 112.241 114.554 0.170 0.000 3.058 109 T HA 0.085 4.435 4.350 -0.000 0.000 0.278 109 T C -0.136 174.602 174.700 0.063 0.000 0.974 109 T CA -0.249 61.993 62.100 0.236 0.000 0.893 109 T CB 0.236 69.263 68.868 0.265 0.000 1.138 109 T HN 0.458 nan 8.240 nan 0.000 0.529 110 H N 1.740 120.703 119.070 -0.178 0.000 2.569 110 H HA 0.678 5.234 4.556 -0.000 0.000 0.357 110 H C -1.110 173.918 175.328 -0.501 0.000 1.153 110 H CA -1.318 54.485 56.048 -0.409 0.000 1.193 110 H CB 1.688 31.218 29.762 -0.387 0.000 1.602 110 H HN 0.346 nan 8.280 nan 0.000 0.523 111 N N 3.859 122.017 118.700 -0.904 0.000 2.430 111 N HA 0.490 5.230 4.740 -0.000 0.000 0.290 111 N C -1.496 173.522 175.510 -0.820 0.000 1.063 111 N CA -0.505 52.120 53.050 -0.708 0.000 0.883 111 N CB 1.661 39.788 38.487 -0.600 0.000 1.465 111 N HN 0.381 nan 8.380 nan 0.000 0.493 112 V N 0.763 120.270 119.914 -0.677 0.000 3.158 112 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 112 V C -0.952 174.910 176.094 -0.386 0.000 1.181 112 V CA -0.876 61.068 62.300 -0.594 0.000 1.054 112 V CB 1.908 33.295 31.823 -0.727 0.000 1.085 112 V HN 0.468 nan 8.190 nan 0.000 0.446 113 L N 1.724 122.758 121.223 -0.316 0.000 2.346 113 L HA 0.732 5.072 4.340 -0.000 0.000 0.274 113 L C -0.042 176.716 176.870 -0.186 0.000 1.007 113 L CA -0.465 54.238 54.840 -0.227 0.000 0.818 113 L CB 1.958 43.894 42.059 -0.206 0.000 1.284 113 L HN 0.876 nan 8.230 nan 0.000 0.424 114 S N 2.439 118.064 115.700 -0.125 0.000 2.601 114 S HA 0.586 5.056 4.470 -0.000 0.000 0.312 114 S C -0.769 173.814 174.600 -0.028 0.000 1.107 114 S CA -0.520 57.639 58.200 -0.068 0.000 1.129 114 S CB 0.717 63.892 63.200 -0.043 0.000 0.982 114 S HN 0.306 nan 8.310 nan 0.000 0.469 115 V N 4.274 124.188 119.914 -0.000 0.000 2.435 115 V HA 0.763 4.883 4.120 -0.000 0.000 0.290 115 V C 0.483 176.659 176.094 0.138 0.000 1.030 115 V CA -0.783 61.536 62.300 0.033 0.000 0.881 115 V CB 1.314 33.098 31.823 -0.066 0.000 0.983 115 V HN 0.991 nan 8.190 nan 0.000 0.445 116 A N 4.657 127.571 122.820 0.157 0.000 2.260 116 A HA 0.701 5.021 4.320 -0.000 0.000 0.308 116 A C -0.434 177.287 177.584 0.229 0.000 1.254 116 A CA -0.431 51.713 52.037 0.178 0.000 0.874 116 A CB 0.823 19.893 19.000 0.117 0.000 1.153 116 A HN 0.690 nan 8.150 nan 0.000 0.527 117 V N 5.698 125.749 119.914 0.228 0.000 2.334 117 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 117 V C -2.199 173.950 176.094 0.092 0.000 1.040 117 V CA -1.481 60.928 62.300 0.182 0.000 0.866 117 V CB 0.765 32.649 31.823 0.102 0.000 1.019 117 V HN 0.745 nan 8.190 nan 0.000 0.468 118 P HA 0.195 nan 4.420 nan 0.000 0.262 118 P C 1.121 178.418 177.300 -0.004 0.000 1.182 118 P CA 1.451 64.541 63.100 -0.016 0.000 0.761 118 P CB 0.677 32.325 31.700 -0.087 0.000 0.795 119 G N 1.851 110.659 108.800 0.014 0.000 2.299 119 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.237 119 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.237 119 G C 0.356 175.284 174.900 0.046 0.000 1.027 119 G CA 0.075 45.187 45.100 0.020 0.000 0.619 119 G HN 0.877 nan 8.290 nan 0.000 0.513 120 A N 0.423 123.287 122.820 0.073 0.000 2.303 120 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 120 A C -0.406 177.264 177.584 0.144 0.000 1.149 120 A CA -0.210 51.901 52.037 0.123 0.000 0.822 120 A CB 0.686 19.780 19.000 0.157 0.000 1.131 120 A HN 0.203 nan 8.150 nan 0.000 0.493 121 D N 0.855 121.339 120.400 0.140 0.000 2.264 121 D HA 0.503 5.143 4.640 -0.000 0.000 0.250 121 D C 0.900 177.258 176.300 0.097 0.000 1.113 121 D CA 1.725 55.784 54.000 0.099 0.000 0.871 121 D CB 1.326 42.164 40.800 0.064 0.000 1.167 121 D HN 1.154 nan 8.370 nan 0.000 0.447 122 G N 2.387 111.223 108.800 0.059 0.000 2.615 122 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 122 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 122 G C -0.632 174.296 174.900 0.047 0.000 1.339 122 G CA -0.820 44.283 45.100 0.005 0.000 0.884 122 G HN 0.567 nan 8.290 nan 0.000 0.559 123 R N -1.152 119.323 120.500 -0.042 0.000 2.854 123 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 123 R C -1.478 174.748 176.300 -0.124 0.000 0.996 123 R CA -0.755 55.366 56.100 0.035 0.000 0.961 123 R CB 1.712 32.022 30.300 0.017 0.000 1.182 123 R HN 0.460 nan 8.270 nan 0.000 0.479 124 Y N 0.807 121.097 120.300 -0.016 0.000 2.364 124 Y HA 0.291 4.841 4.550 -0.000 0.000 0.340 124 Y C -0.152 175.699 175.900 -0.083 0.000 0.975 124 Y CA -1.065 57.008 58.100 -0.045 0.000 1.089 124 Y CB 1.500 39.922 38.460 -0.064 0.000 1.192 124 Y HN 0.350 nan 8.280 nan 0.000 0.454 125 L N 4.546 125.777 121.223 0.013 0.000 2.361 125 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 125 L C -0.970 175.848 176.870 -0.088 0.000 1.113 125 L CA -0.010 54.789 54.840 -0.067 0.000 0.849 125 L CB 0.104 42.120 42.059 -0.070 0.000 1.155 125 L HN 0.418 nan 8.230 nan 0.000 0.452 126 V N 4.703 124.530 119.914 -0.144 0.000 2.540 126 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 126 V C -0.984 174.991 176.094 -0.200 0.000 1.035 126 V CA -0.551 61.646 62.300 -0.172 0.000 0.873 126 V CB 1.799 33.505 31.823 -0.194 0.000 0.992 126 V HN 0.796 nan 8.190 nan 0.000 0.428 127 D N 2.976 123.272 120.400 -0.173 0.000 2.318 127 D HA 0.215 4.855 4.640 -0.000 0.000 0.233 127 D C -0.014 176.229 176.300 -0.095 0.000 1.348 127 D CA -0.245 53.670 54.000 -0.141 0.000 0.983 127 D CB 1.821 42.572 40.800 -0.081 0.000 1.416 127 D HN 0.371 nan 8.370 nan 0.000 0.558 128 V N 1.715 121.554 119.914 -0.126 0.000 3.444 128 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 128 V C 1.137 177.163 176.094 -0.113 0.000 1.371 128 V CA 0.676 62.902 62.300 -0.124 0.000 1.141 128 V CB 0.722 32.395 31.823 -0.250 0.000 1.037 128 V HN 0.440 nan 8.190 nan 0.000 0.433 129 G N -0.939 107.869 108.800 0.013 0.000 3.453 129 G HA2 0.121 4.081 3.960 -0.000 0.000 0.263 129 G HA3 0.121 4.081 3.960 -0.000 0.000 0.263 129 G C 0.628 175.698 174.900 0.283 0.000 1.060 129 G CA 0.036 45.204 45.100 0.113 0.000 0.793 129 G HN 0.434 nan 8.290 nan 0.000 0.532 130 F N 2.040 121.986 119.950 -0.006 0.000 2.811 130 F HA 0.368 4.895 4.527 -0.000 0.000 0.301 130 F C 1.517 177.043 175.800 -0.458 0.000 1.151 130 F CA 0.589 58.455 58.000 -0.223 0.000 1.412 130 F CB 0.279 39.175 39.000 -0.174 0.000 1.113 130 F HN 0.340 nan 8.300 nan 0.000 0.579 131 G N 0.156 108.618 108.800 -0.564 0.000 2.475 131 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 131 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 131 G C 1.059 175.703 174.900 -0.428 0.000 1.201 131 G CA -0.244 44.279 45.100 -0.962 0.000 0.962 131 G HN 0.582 nan 8.290 nan 0.000 0.586 132 G N -0.673 107.896 108.800 -0.385 0.000 2.450 132 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 132 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 132 G C 1.431 176.241 174.900 -0.150 0.000 1.130 132 G CA 2.149 47.157 45.100 -0.154 0.000 0.760 132 G HN 0.905 nan 8.290 nan 0.000 0.557 133 Q N 0.132 119.782 119.800 -0.249 0.000 2.189 133 Q HA 0.276 4.616 4.340 -0.000 0.000 0.221 133 Q C 0.683 176.753 176.000 0.117 0.000 0.848 133 Q CA -0.230 55.500 55.803 -0.121 0.000 1.007 133 Q CB -0.283 28.238 28.738 -0.362 0.000 1.116 133 Q HN 0.216 nan 8.270 nan 0.000 0.481 134 T N -0.074 114.529 114.554 0.080 0.000 2.926 134 T HA 0.206 4.556 4.350 -0.000 0.000 0.307 134 T C 0.123 174.822 174.700 -0.002 0.000 1.059 134 T CA -0.282 61.891 62.100 0.122 0.000 1.122 134 T CB 0.195 69.095 68.868 0.053 0.000 0.972 134 T HN 0.369 nan 8.240 nan 0.000 0.545 135 L N 3.920 125.078 121.223 -0.108 0.000 2.559 135 L HA 0.085 4.425 4.340 -0.000 0.000 0.282 135 L C 1.689 178.442 176.870 -0.194 0.000 1.232 135 L CA 0.303 54.936 54.840 -0.345 0.000 0.885 135 L CB 0.610 42.458 42.059 -0.351 0.000 1.131 135 L HN 0.888 nan 8.230 nan 0.000 0.498 136 T N -2.541 111.910 114.554 -0.172 0.000 3.228 136 T HA 0.341 4.691 4.350 -0.000 0.000 0.278 136 T C 0.158 174.865 174.700 0.013 0.000 1.014 136 T CA -0.403 61.679 62.100 -0.030 0.000 0.904 136 T CB 0.170 69.082 68.868 0.073 0.000 1.110 136 T HN 0.429 nan 8.240 nan 0.000 0.541 137 S N 1.888 117.544 115.700 -0.074 0.000 2.547 137 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 137 S C -3.114 171.385 174.600 -0.168 0.000 1.150 137 S CA -1.078 57.083 58.200 -0.066 0.000 0.850 137 S CB 2.197 65.430 63.200 0.056 0.000 1.118 137 S HN 0.088 nan 8.310 nan 0.000 0.461 138 P HA 0.552 nan 4.420 nan 0.000 0.278 138 P C -0.821 176.454 177.300 -0.042 0.000 1.238 138 P CA -0.546 62.437 63.100 -0.194 0.000 0.794 138 P CB 0.280 31.790 31.700 -0.316 0.000 0.955 139 I N -1.851 118.749 120.570 0.050 0.000 3.002 139 I HA 0.605 4.775 4.170 -0.000 0.000 0.310 139 I C -0.264 175.896 176.117 0.071 0.000 1.087 139 I CA -1.731 59.631 61.300 0.103 0.000 1.017 139 I CB 2.125 40.142 38.000 0.028 0.000 1.226 139 I HN 0.044 nan 8.210 nan 0.000 0.443 140 R N 2.524 122.973 120.500 -0.083 0.000 2.449 140 R HA 0.213 4.553 4.340 -0.000 0.000 0.296 140 R C -0.469 175.698 176.300 -0.221 0.000 1.047 140 R CA -0.735 55.101 56.100 -0.441 0.000 1.018 140 R CB 0.625 30.726 30.300 -0.331 0.000 0.962 140 R HN 0.451 nan 8.270 nan 0.000 0.428 141 L N 4.529 125.609 121.223 -0.237 0.000 2.451 141 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 141 L C -0.047 176.790 176.870 -0.056 0.000 1.258 141 L CA 0.971 55.762 54.840 -0.082 0.000 1.132 141 L CB -1.229 40.789 42.059 -0.068 0.000 1.361 141 L HN 0.681 nan 8.230 nan 0.000 0.438 142 E N 2.720 122.905 120.200 -0.025 0.000 2.311 142 E HA 0.585 4.935 4.350 -0.000 0.000 0.281 142 E C -1.326 175.267 176.600 -0.012 0.000 0.905 142 E CA -0.676 55.713 56.400 -0.018 0.000 0.778 142 E CB 1.610 31.276 29.700 -0.058 0.000 1.240 142 E HN 0.526 nan 8.360 nan 0.000 0.410 143 A N 2.589 125.393 122.820 -0.025 0.000 2.371 143 A HA 0.707 5.027 4.320 -0.000 0.000 0.257 143 A C 1.062 178.591 177.584 -0.092 0.000 1.089 143 A CA 0.842 52.830 52.037 -0.082 0.000 0.794 143 A CB 0.486 19.390 19.000 -0.159 0.000 1.029 143 A HN 1.150 nan 8.150 nan 0.000 0.488 144 G N 1.350 110.081 108.800 -0.116 0.000 3.597 144 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.202 144 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.202 144 G C -2.196 172.645 174.900 -0.098 0.000 1.702 144 G CA -0.122 44.912 45.100 -0.110 0.000 1.354 144 G HN 0.936 nan 8.290 nan 0.000 0.609 145 P HA 0.536 nan 4.420 nan 0.000 0.276 145 P C 0.162 177.452 177.300 -0.017 0.000 1.253 145 P CA -0.089 62.992 63.100 -0.031 0.000 0.766 145 P CB 1.367 33.060 31.700 -0.011 0.000 0.845 146 V N 4.881 124.794 119.914 -0.002 0.000 2.529 146 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 146 V C 0.865 177.030 176.094 0.118 0.000 1.028 146 V CA 0.405 62.744 62.300 0.065 0.000 1.074 146 V CB -0.454 31.444 31.823 0.124 0.000 0.958 146 V HN 0.518 nan 8.190 nan 0.000 0.481 147 Q N 3.438 123.337 119.800 0.165 0.000 2.333 147 Q HA 0.451 4.791 4.340 -0.000 0.000 0.267 147 Q C -0.577 175.541 176.000 0.196 0.000 1.012 147 Q CA -0.665 55.231 55.803 0.156 0.000 0.824 147 Q CB 2.581 31.398 28.738 0.131 0.000 1.290 147 Q HN 0.756 nan 8.270 nan 0.000 0.449 148 Q N 1.330 121.224 119.800 0.156 0.000 2.299 148 Q HA 0.329 4.669 4.340 -0.000 0.000 0.246 148 Q C -0.584 175.502 176.000 0.144 0.000 0.935 148 Q CA 0.065 55.957 55.803 0.149 0.000 0.887 148 Q CB 1.092 29.894 28.738 0.107 0.000 1.223 148 Q HN 0.726 nan 8.270 nan 0.000 0.439 149 T N -0.472 114.172 114.554 0.149 0.000 2.864 149 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 149 T C 0.548 175.320 174.700 0.120 0.000 1.082 149 T CA -0.843 61.331 62.100 0.125 0.000 1.009 149 T CB 1.074 69.989 68.868 0.078 0.000 1.234 149 T HN 0.727 nan 8.240 nan 0.000 0.526 150 R N -0.170 120.406 120.500 0.126 0.000 2.261 150 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 150 R C 1.374 177.612 176.300 -0.104 0.000 1.141 150 R CA 1.565 57.694 56.100 0.048 0.000 1.001 150 R CB -0.368 29.999 30.300 0.112 0.000 0.866 150 R HN 0.647 nan 8.270 nan 0.000 0.468 151 H N -0.475 118.640 119.070 0.075 0.000 5.245 151 H HA 0.197 4.753 4.556 0.000 0.000 0.096 151 H C 0.041 175.427 175.328 0.098 0.000 1.319 151 H CA -0.528 55.571 56.048 0.084 0.000 0.437 151 H CB 0.116 29.936 29.762 0.096 0.000 1.673 151 H HN -0.074 nan 8.280 nan 0.000 0.157 152 E N 1.907 122.294 120.200 0.312 0.000 2.312 152 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 152 E C -2.489 174.267 176.600 0.260 0.000 1.122 152 E CA -1.875 54.630 56.400 0.175 0.000 0.922 152 E CB 0.248 29.975 29.700 0.044 0.000 1.109 152 E HN 0.197 nan 8.360 nan 0.000 0.442 153 P HA 0.132 nan 4.420 nan 0.000 0.280 153 P C -1.275 176.225 177.300 0.333 0.000 1.244 153 P CA 0.008 63.247 63.100 0.232 0.000 0.784 153 P CB 0.305 32.091 31.700 0.144 0.000 0.913 154 Y N 1.546 121.992 120.300 0.243 0.000 2.549 154 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 154 Y C 0.788 176.849 175.900 0.269 0.000 1.053 154 Y CA -0.670 57.602 58.100 0.287 0.000 1.105 154 Y CB 2.257 40.786 38.460 0.116 0.000 1.258 154 Y HN 0.243 nan 8.280 nan 0.000 0.478 155 R N 2.048 122.714 120.500 0.277 0.000 2.604 155 R HA 0.634 4.974 4.340 -0.000 0.000 0.281 155 R C -2.288 173.980 176.300 -0.053 0.000 1.020 155 R CA -0.574 55.510 56.100 -0.026 0.000 0.899 155 R CB 1.247 31.271 30.300 -0.460 0.000 1.205 155 R HN 0.778 nan 8.270 nan 0.000 0.450 156 L N 3.548 124.746 121.223 -0.042 0.000 2.295 156 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 156 L C -0.148 176.650 176.870 -0.121 0.000 1.035 156 L CA -0.509 54.312 54.840 -0.031 0.000 0.806 156 L CB 2.042 44.134 42.059 0.055 0.000 1.214 156 L HN 0.824 nan 8.230 nan 0.000 0.426 157 T N 0.516 114.963 114.554 -0.178 0.000 2.908 157 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 157 T C -0.541 173.922 174.700 -0.396 0.000 1.034 157 T CA -0.965 60.966 62.100 -0.281 0.000 1.010 157 T CB 2.545 71.225 68.868 -0.313 0.000 1.068 157 T HN 0.552 nan 8.240 nan 0.000 0.481 158 R N 0.040 120.232 120.500 -0.512 0.000 2.795 158 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 158 R C -1.472 174.452 176.300 -0.627 0.000 0.981 158 R CA -0.784 54.953 56.100 -0.605 0.000 0.917 158 R CB 1.215 31.183 30.300 -0.554 0.000 1.202 158 R HN 0.822 nan 8.270 nan 0.000 0.469 159 H N 2.104 121.019 119.070 -0.258 0.000 2.895 159 H HA 0.260 4.816 4.556 -0.000 0.000 0.282 159 H C 0.395 175.627 175.328 -0.161 0.000 1.338 159 H CA 0.254 56.202 56.048 -0.167 0.000 1.595 159 H CB 1.348 31.035 29.762 -0.124 0.000 1.771 159 H HN 1.002 nan 8.280 nan 0.000 0.573 160 G N 2.392 111.162 108.800 -0.049 0.000 2.552 160 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 160 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 160 G C 0.598 175.423 174.900 -0.126 0.000 1.174 160 G CA 0.415 45.478 45.100 -0.062 0.000 0.955 160 G HN 0.511 nan 8.290 nan 0.000 0.546 161 D N 1.024 121.373 120.400 -0.084 0.000 2.369 161 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 161 D C 0.026 176.283 176.300 -0.071 0.000 1.077 161 D CA 0.199 54.166 54.000 -0.056 0.000 0.842 161 D CB 0.019 40.837 40.800 0.030 0.000 0.947 161 D HN 0.223 nan 8.370 nan 0.000 0.509 162 D N 0.689 121.014 120.400 -0.126 0.000 2.383 162 D HA 0.012 4.652 4.640 -0.000 0.000 0.245 162 D C -0.335 175.796 176.300 -0.281 0.000 1.263 162 D CA 0.250 54.183 54.000 -0.112 0.000 0.936 162 D CB -0.064 40.719 40.800 -0.029 0.000 1.053 162 D HN 0.191 nan 8.370 nan 0.000 0.507 163 H N 2.267 121.065 119.070 -0.452 0.000 2.487 163 H HA 0.325 4.881 4.556 -0.000 0.000 0.333 163 H C -0.048 175.049 175.328 -0.385 0.000 1.114 163 H CA -0.265 55.429 56.048 -0.590 0.000 1.310 163 H CB 1.360 30.391 29.762 -1.219 0.000 1.462 163 H HN 0.216 nan 8.280 nan 0.000 0.516 164 T N 3.842 118.320 114.554 -0.127 0.000 2.807 164 T HA 0.202 4.552 4.350 -0.000 0.000 0.279 164 T C -0.278 174.401 174.700 -0.035 0.000 0.993 164 T CA -0.691 61.387 62.100 -0.037 0.000 0.970 164 T CB 1.313 70.144 68.868 -0.061 0.000 0.950 164 T HN 0.196 nan 8.240 nan 0.000 0.441 165 L N 3.773 124.940 121.223 -0.094 0.000 2.275 165 L HA 0.822 5.162 4.340 -0.000 0.000 0.288 165 L C -0.372 176.386 176.870 -0.187 0.000 1.046 165 L CA -0.201 54.528 54.840 -0.186 0.000 0.805 165 L CB 0.341 42.103 42.059 -0.496 0.000 1.193 165 L HN 0.786 nan 8.230 nan 0.000 0.426 166 A N 4.172 126.958 122.820 -0.056 0.000 2.454 166 A HA 0.976 5.296 4.320 -0.000 0.000 0.302 166 A C -1.149 176.459 177.584 0.041 0.000 1.079 166 A CA -0.166 51.886 52.037 0.025 0.000 0.731 166 A CB 1.541 20.619 19.000 0.129 0.000 1.299 166 A HN 1.070 nan 8.150 nan 0.000 0.413 167 A N 0.546 123.282 122.820 -0.139 0.000 2.374 167 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 167 A C -0.427 176.900 177.584 -0.428 0.000 1.094 167 A CA -0.551 51.151 52.037 -0.558 0.000 0.765 167 A CB 1.113 19.375 19.000 -1.230 0.000 1.268 167 A HN 0.863 nan 8.150 nan 0.000 0.438 168 Q N 1.516 120.791 119.800 -0.876 0.000 2.361 168 Q HA 0.507 4.847 4.340 -0.000 0.000 0.250 168 Q C -1.488 174.193 176.000 -0.532 0.000 1.023 168 Q CA -0.177 54.957 55.803 -1.115 0.000 0.915 168 Q CB 0.602 28.323 28.738 -1.696 0.000 1.238 168 Q HN 0.508 nan 8.270 nan 0.000 0.451 169 V N 6.044 125.744 119.914 -0.357 0.000 2.357 169 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 169 V C -0.073 175.926 176.094 -0.159 0.000 1.018 169 V CA -0.786 61.397 62.300 -0.195 0.000 0.841 169 V CB 1.326 33.091 31.823 -0.096 0.000 0.991 169 V HN 0.936 nan 8.190 nan 0.000 0.437 170 R N 4.084 124.509 120.500 -0.125 0.000 3.038 170 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 170 R C 1.278 177.514 176.300 -0.107 0.000 0.866 170 R CA 0.674 56.721 56.100 -0.089 0.000 0.601 170 R CB -1.703 28.572 30.300 -0.042 0.000 1.107 170 R HN 1.517 nan 8.270 nan 0.000 0.492 171 G N -0.562 108.145 108.800 -0.156 0.000 2.336 171 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.233 171 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.233 171 G C 0.002 174.789 174.900 -0.189 0.000 1.053 171 G CA 0.522 45.534 45.100 -0.146 0.000 0.625 171 G HN 0.513 nan 8.290 nan 0.000 0.511 172 E N -0.421 119.667 120.200 -0.186 0.000 2.179 172 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 172 E C -0.781 175.694 176.600 -0.208 0.000 0.945 172 E CA -0.981 55.340 56.400 -0.132 0.000 0.792 172 E CB 1.073 30.743 29.700 -0.049 0.000 1.125 172 E HN 0.332 nan 8.360 nan 0.000 0.397 173 W N 1.994 123.277 121.300 -0.028 0.000 2.304 173 W HA 0.134 4.794 4.660 -0.000 0.000 0.313 173 W C 0.207 176.711 176.519 -0.025 0.000 1.323 173 W CA -0.073 57.248 57.345 -0.039 0.000 1.223 173 W CB 0.713 30.150 29.460 -0.038 0.000 1.237 173 W HN 0.272 nan 8.180 nan 0.000 0.535 174 Q N 5.077 125.006 119.800 0.215 0.000 2.320 174 Q HA 0.273 4.613 4.340 -0.000 0.000 0.268 174 Q C -2.301 173.821 176.000 0.202 0.000 1.023 174 Q CA -2.224 53.686 55.803 0.178 0.000 0.744 174 Q CB 1.946 30.794 28.738 0.182 0.000 1.246 174 Q HN 0.034 nan 8.270 nan 0.000 0.462 175 P HA -0.006 nan 4.420 nan 0.000 0.268 175 P C -0.033 177.377 177.300 0.182 0.000 1.204 175 P CA 0.171 63.340 63.100 0.114 0.000 0.768 175 P CB 0.945 32.701 31.700 0.093 0.000 0.842 176 L N 2.338 123.557 121.223 -0.006 0.000 2.265 176 L HA 0.167 4.507 4.340 -0.000 0.000 0.195 176 L C 0.353 177.270 176.870 0.077 0.000 1.083 176 L CA 1.010 55.805 54.840 -0.075 0.000 0.798 176 L CB -0.345 41.332 42.059 -0.637 0.000 0.989 176 L HN 0.465 nan 8.230 nan 0.000 0.472 177 Y N -1.936 118.355 120.300 -0.016 0.000 2.677 177 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 177 Y C -0.517 175.480 175.900 0.162 0.000 1.196 177 Y CA -1.741 56.403 58.100 0.073 0.000 1.059 177 Y CB 0.509 38.986 38.460 0.027 0.000 1.315 177 Y HN -0.038 nan 8.280 nan 0.000 0.455 178 T N 0.231 115.048 114.554 0.438 0.000 2.945 178 T HA 0.871 5.221 4.350 -0.000 0.000 0.286 178 T C -0.961 174.040 174.700 0.501 0.000 1.025 178 T CA -0.525 61.789 62.100 0.356 0.000 1.039 178 T CB 1.813 70.792 68.868 0.185 0.000 1.068 178 T HN 1.270 nan 8.240 nan 0.000 0.497 179 F N -1.534 118.530 119.950 0.189 0.000 2.719 179 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 179 F C -0.703 175.177 175.800 0.134 0.000 1.138 179 F CA -0.981 57.098 58.000 0.132 0.000 0.943 179 F CB 1.082 40.144 39.000 0.104 0.000 1.304 179 F HN 0.903 nan 8.300 nan 0.000 0.445 180 T N -2.369 112.281 114.554 0.161 0.000 2.942 180 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 180 T C 0.427 175.206 174.700 0.133 0.000 1.044 180 T CA -0.044 62.102 62.100 0.078 0.000 1.023 180 T CB 1.445 70.359 68.868 0.077 0.000 1.123 180 T HN 1.092 nan 8.240 nan 0.000 0.512 181 T N -1.992 112.597 114.554 0.058 0.000 3.235 181 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 181 T C 0.384 175.112 174.700 0.047 0.000 1.060 181 T CA -0.374 61.755 62.100 0.048 0.000 0.949 181 T CB -0.446 68.416 68.868 -0.009 0.000 1.020 181 T HN 0.783 nan 8.240 nan 0.000 0.564 182 E N 2.923 123.155 120.200 0.053 0.000 2.299 182 E HA 0.195 4.545 4.350 -0.000 0.000 0.272 182 E C -2.471 174.146 176.600 0.029 0.000 1.043 182 E CA -2.381 54.041 56.400 0.038 0.000 0.895 182 E CB 0.577 30.300 29.700 0.038 0.000 1.011 182 E HN 0.196 nan 8.360 nan 0.000 0.432 183 P HA 0.049 nan 4.420 nan 0.000 0.268 183 P C -1.055 176.251 177.300 0.009 0.000 1.204 183 P CA 0.065 63.168 63.100 0.006 0.000 0.768 183 P CB 0.538 32.239 31.700 0.003 0.000 0.842 184 R N 3.725 124.227 120.500 0.003 0.000 2.514 184 R HA 0.484 4.824 4.340 -0.000 0.000 0.301 184 R C -2.288 174.019 176.300 0.011 0.000 0.962 184 R CA -2.142 53.966 56.100 0.014 0.000 0.882 184 R CB 0.505 30.819 30.300 0.023 0.000 1.143 184 R HN 0.398 nan 8.270 nan 0.000 0.452 185 P HA 0.219 nan 4.420 nan 0.000 0.274 185 P C 0.379 177.696 177.300 0.029 0.000 1.231 185 P CA -0.472 62.640 63.100 0.020 0.000 0.790 185 P CB 1.198 32.910 31.700 0.020 0.000 0.951 186 R N 0.950 121.470 120.500 0.034 0.000 2.105 186 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 186 R C 1.978 178.304 176.300 0.043 0.000 1.135 186 R CA 1.193 57.323 56.100 0.049 0.000 0.967 186 R CB -0.540 29.803 30.300 0.072 0.000 0.861 186 R HN 0.374 nan 8.270 nan 0.000 0.442 187 I N 1.321 121.910 120.570 0.031 0.000 2.315 187 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 187 I C 0.983 177.114 176.117 0.022 0.000 1.117 187 I CA 1.681 62.993 61.300 0.020 0.000 1.404 187 I CB -0.254 37.752 38.000 0.009 0.000 1.071 187 I HN 0.131 nan 8.210 nan 0.000 0.419 188 D N 0.200 120.618 120.400 0.031 0.000 2.117 188 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 188 D C 2.315 178.651 176.300 0.059 0.000 0.982 188 D CA 1.404 55.428 54.000 0.040 0.000 0.828 188 D CB -0.304 40.522 40.800 0.043 0.000 0.967 188 D HN 0.345 nan 8.370 nan 0.000 0.464 189 L N 0.737 122.003 121.223 0.072 0.000 2.046 189 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 189 L C 2.258 179.073 176.870 -0.091 0.000 1.077 189 L CA 1.189 56.093 54.840 0.106 0.000 0.747 189 L CB -0.458 41.708 42.059 0.178 0.000 0.896 189 L HN 0.038 nan 8.230 nan 0.000 0.432 190 E N -0.251 119.927 120.200 -0.036 0.000 2.153 190 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 190 E C 2.291 178.901 176.600 0.017 0.000 0.988 190 E CA 1.123 57.502 56.400 -0.035 0.000 0.811 190 E CB -0.064 29.644 29.700 0.014 0.000 0.746 190 E HN 0.293 nan 8.360 nan 0.000 0.466 191 V N 0.798 120.732 119.914 0.033 0.000 2.358 191 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 191 V C 2.333 178.518 176.094 0.151 0.000 1.047 191 V CA 1.957 64.316 62.300 0.098 0.000 1.035 191 V CB -0.811 31.047 31.823 0.059 0.000 0.658 191 V HN 0.395 nan 8.190 nan 0.000 0.452 192 G N -1.193 107.646 108.800 0.064 0.000 2.402 192 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 192 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 192 G C 1.928 176.828 174.900 -0.001 0.000 1.162 192 G CA 1.197 46.364 45.100 0.111 0.000 0.777 192 G HN 0.480 nan 8.290 nan 0.000 0.539 193 S N -0.861 114.546 115.700 -0.488 0.000 2.382 193 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 193 S C 1.883 176.526 174.600 0.072 0.000 1.027 193 S CA 1.344 59.267 58.200 -0.462 0.000 0.991 193 S CB -0.460 62.337 63.200 -0.673 0.000 0.823 193 S HN 0.582 nan 8.310 nan 0.000 0.469 194 W N 0.802 122.094 121.300 -0.013 0.000 2.318 194 W HA -0.267 4.393 4.660 0.000 0.000 0.313 194 W C 2.004 178.624 176.519 0.168 0.000 1.221 194 W CA 1.743 59.133 57.345 0.075 0.000 1.266 194 W CB -0.827 28.672 29.460 0.066 0.000 1.150 194 W HN 0.510 nan 8.180 nan 0.000 0.496 195 Y N 1.101 121.494 120.300 0.155 0.000 2.114 195 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 195 Y C 2.468 178.434 175.900 0.109 0.000 1.143 195 Y CA 2.832 61.006 58.100 0.123 0.000 1.135 195 Y CB -0.898 37.664 38.460 0.170 0.000 0.980 195 Y HN -0.241 nan 8.280 nan 0.000 0.499 196 V N 0.055 120.119 119.914 0.249 0.000 2.515 196 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 196 V C 2.326 178.563 176.094 0.238 0.000 1.058 196 V CA 2.058 64.512 62.300 0.257 0.000 1.064 196 V CB -0.904 31.132 31.823 0.355 0.000 0.675 196 V HN 0.645 nan 8.190 nan 0.000 0.461 197 S N -0.673 115.113 115.700 0.144 0.000 2.548 197 S HA -0.038 4.432 4.470 -0.000 0.000 0.215 197 S C 1.582 176.066 174.600 -0.193 0.000 0.976 197 S CA 0.760 58.980 58.200 0.034 0.000 0.908 197 S CB 0.121 63.311 63.200 -0.017 0.000 0.781 197 S HN 0.709 nan 8.310 nan 0.000 0.519 198 T N -2.843 111.511 114.554 -0.333 0.000 2.969 198 T HA 0.222 4.572 4.350 -0.000 0.000 0.258 198 T C 0.382 174.909 174.700 -0.289 0.000 0.962 198 T CA -0.326 61.516 62.100 -0.430 0.000 0.903 198 T CB -0.514 67.845 68.868 -0.850 0.000 1.177 198 T HN 0.457 nan 8.240 nan 0.000 0.511 199 H N 3.698 122.554 119.070 -0.356 0.000 2.848 199 H HA 0.226 4.782 4.556 0.000 0.000 0.317 199 H C -1.857 173.343 175.328 -0.214 0.000 1.046 199 H CA -1.550 54.298 56.048 -0.334 0.000 1.470 199 H CB 1.785 31.125 29.762 -0.702 0.000 1.483 199 H HN 0.011 nan 8.280 nan 0.000 0.548 200 P HA -0.065 nan 4.420 nan 0.000 0.221 200 P C 1.148 178.446 177.300 -0.003 0.000 1.145 200 P CA 1.352 64.352 63.100 -0.166 0.000 0.795 200 P CB 0.071 31.644 31.700 -0.211 0.000 0.775 201 G N -1.029 107.901 108.800 0.217 0.000 3.042 201 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.212 201 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.212 201 G C 0.400 175.364 174.900 0.106 0.000 1.166 201 G CA 0.047 45.266 45.100 0.197 0.000 0.767 201 G HN 0.324 nan 8.290 nan 0.000 0.546 202 S N -0.237 115.511 115.700 0.081 0.000 2.531 202 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 202 S C 1.488 176.106 174.600 0.031 0.000 1.305 202 S CA -0.447 57.775 58.200 0.036 0.000 1.058 202 S CB 0.368 63.599 63.200 0.051 0.000 0.899 202 S HN 0.438 nan 8.310 nan 0.000 0.493 203 H N 4.196 123.162 119.070 -0.173 0.000 2.394 203 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 203 H C 0.665 175.773 175.328 -0.367 0.000 1.113 203 H CA 2.253 58.094 56.048 -0.345 0.000 1.277 203 H CB -0.076 29.332 29.762 -0.590 0.000 1.370 203 H HN 0.836 nan 8.280 nan 0.000 0.506 204 F N -0.618 119.451 119.950 0.199 0.000 2.811 204 F HA 0.011 4.538 4.527 -0.000 0.000 0.301 204 F C 2.072 177.913 175.800 0.069 0.000 1.151 204 F CA -0.152 57.951 58.000 0.171 0.000 1.412 204 F CB 0.472 39.673 39.000 0.335 0.000 1.113 204 F HN -0.024 nan 8.300 nan 0.000 0.579 205 V N -1.257 118.729 119.914 0.119 0.000 3.379 205 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 205 V C 2.061 178.148 176.094 -0.011 0.000 1.184 205 V CA 1.568 63.891 62.300 0.039 0.000 1.106 205 V CB -0.072 31.751 31.823 -0.000 0.000 0.826 205 V HN 0.397 nan 8.190 nan 0.000 0.465 206 T N -2.179 112.350 114.554 -0.043 0.000 3.065 206 T HA 0.434 4.784 4.350 -0.000 0.000 0.252 206 T C 0.775 175.426 174.700 -0.081 0.000 1.099 206 T CA 0.713 62.776 62.100 -0.061 0.000 1.063 206 T CB 0.512 69.338 68.868 -0.070 0.000 0.948 206 T HN 0.531 nan 8.240 nan 0.000 0.506 207 G N 0.570 109.310 108.800 -0.100 0.000 2.645 207 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 207 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 207 G C -2.184 172.690 174.900 -0.043 0.000 1.415 207 G CA -1.037 44.003 45.100 -0.100 0.000 0.785 207 G HN 0.363 nan 8.290 nan 0.000 0.483 208 L N 0.122 121.333 121.223 -0.020 0.000 2.295 208 L HA 0.847 5.186 4.340 -0.000 0.000 0.285 208 L C -0.410 176.499 176.870 0.065 0.000 1.035 208 L CA -0.075 54.783 54.840 0.030 0.000 0.806 208 L CB 2.095 44.162 42.059 0.012 0.000 1.214 208 L HN 0.445 nan 8.230 nan 0.000 0.426 209 T N 4.661 119.311 114.554 0.160 0.000 2.949 209 T HA 0.660 5.010 4.350 -0.000 0.000 0.300 209 T C -1.156 173.691 174.700 0.245 0.000 0.988 209 T CA -0.348 61.899 62.100 0.244 0.000 0.993 209 T CB 1.305 70.461 68.868 0.481 0.000 0.984 209 T HN 0.383 nan 8.240 nan 0.000 0.442 210 V N 2.120 122.074 119.914 0.067 0.000 2.841 210 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 210 V C -0.540 175.444 176.094 -0.184 0.000 1.090 210 V CA -0.780 61.444 62.300 -0.128 0.000 0.930 210 V CB 1.954 33.453 31.823 -0.540 0.000 1.014 210 V HN 1.085 nan 8.190 nan 0.000 0.425 211 A N 2.820 125.601 122.820 -0.066 0.000 2.594 211 A HA 0.952 5.272 4.320 -0.000 0.000 0.295 211 A C -1.726 176.050 177.584 0.321 0.000 1.071 211 A CA -0.614 51.517 52.037 0.158 0.000 0.685 211 A CB 2.222 21.263 19.000 0.068 0.000 1.285 211 A HN 1.323 nan 8.150 nan 0.000 0.405 212 V N 0.789 120.978 119.914 0.460 0.000 3.120 212 V HA 0.697 4.817 4.120 -0.000 0.000 0.303 212 V C -1.622 174.649 176.094 0.294 0.000 1.238 212 V CA -0.419 62.081 62.300 0.333 0.000 1.008 212 V CB 2.372 34.388 31.823 0.321 0.000 1.064 212 V HN 1.173 nan 8.190 nan 0.000 0.434 213 V N 4.432 124.464 119.914 0.196 0.000 2.443 213 V HA 0.606 4.726 4.120 -0.000 0.000 0.293 213 V C 0.297 176.503 176.094 0.186 0.000 1.021 213 V CA -0.086 62.313 62.300 0.166 0.000 0.848 213 V CB 1.536 33.358 31.823 -0.002 0.000 0.998 213 V HN 1.061 nan 8.190 nan 0.000 0.424 214 T N -0.523 114.192 114.554 0.268 0.000 2.897 214 T HA 0.294 4.644 4.350 -0.000 0.000 0.278 214 T C 0.774 175.655 174.700 0.301 0.000 0.981 214 T CA -0.539 61.705 62.100 0.240 0.000 0.973 214 T CB 1.250 70.261 68.868 0.238 0.000 1.092 214 T HN 0.481 nan 8.240 nan 0.000 0.543 215 D N 0.380 120.899 120.400 0.199 0.000 2.158 215 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 215 D C 1.272 177.617 176.300 0.076 0.000 0.995 215 D CA 1.391 55.464 54.000 0.123 0.000 0.846 215 D CB -0.096 40.736 40.800 0.055 0.000 0.941 215 D HN 0.601 nan 8.370 nan 0.000 0.456 216 D N -0.652 119.829 120.400 0.136 0.000 2.392 216 D HA 0.287 4.927 4.640 -0.000 0.000 0.206 216 D C 0.459 176.840 176.300 0.135 0.000 1.046 216 D CA 0.298 54.353 54.000 0.092 0.000 0.865 216 D CB 0.947 41.788 40.800 0.069 0.000 0.969 216 D HN 0.093 nan 8.370 nan 0.000 0.509 217 A N 0.255 123.202 122.820 0.212 0.000 2.594 217 A HA 0.679 4.999 4.320 -0.000 0.000 0.295 217 A C -0.981 176.670 177.584 0.112 0.000 1.071 217 A CA -0.726 51.353 52.037 0.070 0.000 0.685 217 A CB 1.627 20.483 19.000 -0.240 0.000 1.285 217 A HN -0.113 nan 8.150 nan 0.000 0.405 218 R N 0.628 121.142 120.500 0.022 0.000 2.295 218 R HA 0.490 4.830 4.340 -0.000 0.000 0.324 218 R C -1.789 174.546 176.300 0.058 0.000 0.968 218 R CA -0.174 55.986 56.100 0.099 0.000 0.837 218 R CB 1.132 31.485 30.300 0.090 0.000 1.133 218 R HN 0.650 nan 8.270 nan 0.000 0.450 219 Y N 1.653 122.054 120.300 0.170 0.000 2.331 219 Y HA 0.257 4.807 4.550 0.000 0.000 0.338 219 Y C 0.150 176.222 175.900 0.287 0.000 0.976 219 Y CA -0.786 57.435 58.100 0.201 0.000 1.137 219 Y CB 1.343 39.908 38.460 0.175 0.000 1.172 219 Y HN 0.467 nan 8.280 nan 0.000 0.478 220 N N 3.623 122.539 118.700 0.360 0.000 2.491 220 N HA 0.370 5.110 4.740 -0.000 0.000 0.274 220 N C -2.109 173.564 175.510 0.272 0.000 1.023 220 N CA -0.572 52.650 53.050 0.288 0.000 0.902 220 N CB 1.059 39.700 38.487 0.258 0.000 1.267 220 N HN 0.604 nan 8.380 nan 0.000 0.503 221 L N 2.878 124.246 121.223 0.241 0.000 2.307 221 L HA 0.718 5.058 4.340 -0.000 0.000 0.284 221 L C -0.734 176.223 176.870 0.145 0.000 1.023 221 L CA -0.548 54.422 54.840 0.217 0.000 0.810 221 L CB 0.922 43.101 42.059 0.200 0.000 1.231 221 L HN 0.544 nan 8.230 nan 0.000 0.423 222 R N 4.162 124.751 120.500 0.147 0.000 2.468 222 R HA 0.706 5.046 4.340 -0.000 0.000 0.302 222 R C 0.218 176.571 176.300 0.088 0.000 1.041 222 R CA 0.290 56.450 56.100 0.100 0.000 0.899 222 R CB 0.855 31.215 30.300 0.099 0.000 1.167 222 R HN 1.010 nan 8.270 nan 0.000 0.483 223 G N 4.603 113.442 108.800 0.065 0.000 2.556 223 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.283 223 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.283 223 G C 0.473 175.451 174.900 0.130 0.000 1.177 223 G CA 0.495 45.636 45.100 0.068 0.000 0.978 223 G HN 0.745 nan 8.290 nan 0.000 0.554 224 R N 0.890 121.480 120.500 0.150 0.000 2.299 224 R HA 0.178 4.518 4.340 -0.000 0.000 0.197 224 R C 0.290 176.780 176.300 0.318 0.000 0.971 224 R CA 0.901 57.160 56.100 0.265 0.000 1.030 224 R CB -0.170 30.249 30.300 0.199 0.000 0.932 224 R HN 0.356 nan 8.270 nan 0.000 0.477 225 N N 1.751 120.575 118.700 0.207 0.000 2.457 225 N HA 0.152 4.892 4.740 -0.000 0.000 0.250 225 N C -1.460 174.170 175.510 0.199 0.000 0.982 225 N CA -0.498 52.646 53.050 0.157 0.000 0.941 225 N CB 2.013 40.566 38.487 0.112 0.000 1.120 225 N HN 0.063 nan 8.380 nan 0.000 0.505 226 L N 2.053 123.382 121.223 0.176 0.000 2.307 226 L HA 0.706 5.046 4.340 -0.000 0.000 0.284 226 L C -0.588 176.336 176.870 0.091 0.000 1.023 226 L CA -0.712 54.258 54.840 0.217 0.000 0.810 226 L CB 1.269 43.522 42.059 0.323 0.000 1.231 226 L HN 0.544 nan 8.230 nan 0.000 0.423 227 A N 5.019 127.871 122.820 0.052 0.000 2.331 227 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 227 A C -1.303 176.065 177.584 -0.360 0.000 1.138 227 A CA -0.544 51.348 52.037 -0.241 0.000 0.790 227 A CB 1.382 20.250 19.000 -0.220 0.000 1.206 227 A HN 0.528 nan 8.150 nan 0.000 0.470 228 V N 4.661 124.249 119.914 -0.543 0.000 2.350 228 V HA 0.317 4.437 4.120 -0.000 0.000 0.285 228 V C -0.697 175.069 176.094 -0.548 0.000 1.014 228 V CA -0.575 61.410 62.300 -0.524 0.000 0.831 228 V CB 1.030 32.594 31.823 -0.433 0.000 1.000 228 V HN 0.872 nan 8.190 nan 0.000 0.433 229 H N 5.329 124.252 119.070 -0.245 0.000 2.556 229 H HA 0.606 5.162 4.556 -0.000 0.000 0.310 229 H C -0.091 175.162 175.328 -0.126 0.000 1.057 229 H CA -0.254 55.707 56.048 -0.144 0.000 1.264 229 H CB 1.458 31.178 29.762 -0.069 0.000 1.404 229 H HN 0.529 nan 8.280 nan 0.000 0.462 230 R N 0.799 121.296 120.500 -0.005 0.000 2.854 230 R HA 0.263 4.603 4.340 -0.000 0.000 0.271 230 R C -0.175 176.134 176.300 0.016 0.000 0.994 230 R CA -0.929 55.166 56.100 -0.008 0.000 0.945 230 R CB 1.782 32.050 30.300 -0.053 0.000 1.194 230 R HN 0.623 nan 8.270 nan 0.000 0.476 231 S N 0.181 115.891 115.700 0.016 0.000 2.575 231 S HA 0.122 4.592 4.470 -0.000 0.000 0.295 231 S C 1.113 175.713 174.600 0.001 0.000 1.267 231 S CA 0.212 58.418 58.200 0.009 0.000 1.074 231 S CB 0.552 63.752 63.200 -0.000 0.000 0.829 231 S HN 0.970 nan 8.310 nan 0.000 0.497 232 G N 1.562 110.363 108.800 0.001 0.000 2.233 232 G HA2 0.107 4.067 3.960 -0.000 0.000 0.270 232 G HA3 0.107 4.067 3.960 -0.000 0.000 0.270 232 G C 0.228 175.125 174.900 -0.005 0.000 1.011 232 G CA 0.125 45.223 45.100 -0.003 0.000 0.762 232 G HN 2.106 nan 8.290 nan 0.000 0.511 233 A N -1.070 121.747 122.820 -0.006 0.000 2.522 233 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 233 A C -0.249 177.303 177.584 -0.054 0.000 1.047 233 A CA 0.437 52.459 52.037 -0.024 0.000 0.935 233 A CB 0.685 19.666 19.000 -0.031 0.000 1.451 233 A HN 0.770 nan 8.150 nan 0.000 0.398 234 T N 2.826 117.339 114.554 -0.068 0.000 2.749 234 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 234 T C -0.219 174.309 174.700 -0.288 0.000 0.970 234 T CA -0.063 61.917 62.100 -0.200 0.000 0.980 234 T CB 0.785 69.558 68.868 -0.160 0.000 0.924 234 T HN 0.657 nan 8.240 nan 0.000 0.456 235 E N 2.568 122.544 120.200 -0.374 0.000 2.191 235 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 235 E C -0.617 175.715 176.600 -0.447 0.000 0.948 235 E CA -0.951 55.273 56.400 -0.293 0.000 0.802 235 E CB 1.282 30.872 29.700 -0.184 0.000 1.137 235 E HN 0.578 nan 8.360 nan 0.000 0.397 236 H N 2.547 121.554 119.070 -0.106 0.000 2.638 236 H HA 0.358 4.914 4.556 -0.000 0.000 0.317 236 H C -0.513 174.743 175.328 -0.120 0.000 1.006 236 H CA -0.479 55.509 56.048 -0.101 0.000 1.222 236 H CB 0.770 30.487 29.762 -0.075 0.000 1.419 236 H HN 0.357 nan 8.280 nan 0.000 0.489 237 I N 3.088 123.615 120.570 -0.072 0.000 2.377 237 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 237 I C 0.498 176.407 176.117 -0.348 0.000 0.987 237 I CA -0.451 60.704 61.300 -0.241 0.000 1.185 237 I CB 1.569 39.364 38.000 -0.341 0.000 1.341 237 I HN 0.262 nan 8.210 nan 0.000 0.455 238 R N 6.658 126.949 120.500 -0.349 0.000 2.310 238 R HA 0.487 4.827 4.340 -0.000 0.000 0.324 238 R C -1.497 174.620 176.300 -0.305 0.000 0.955 238 R CA -0.523 55.429 56.100 -0.246 0.000 0.830 238 R CB 0.871 31.116 30.300 -0.092 0.000 1.154 238 R HN 0.373 nan 8.270 nan 0.000 0.458 239 F N 2.551 122.529 119.950 0.047 0.000 2.375 239 F HA 0.150 4.677 4.527 0.000 0.000 0.333 239 F C 1.295 177.113 175.800 0.030 0.000 1.104 239 F CA -0.315 57.709 58.000 0.041 0.000 1.149 239 F CB 1.337 40.366 39.000 0.049 0.000 1.190 239 F HN 0.607 nan 8.300 nan 0.000 0.533 240 D N 0.362 120.888 120.400 0.211 0.000 2.084 240 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 240 D C 1.296 177.660 176.300 0.107 0.000 0.981 240 D CA 1.483 55.554 54.000 0.118 0.000 0.841 240 D CB 0.017 40.871 40.800 0.090 0.000 0.997 240 D HN 0.483 nan 8.370 nan 0.000 0.454 241 S N -1.004 114.759 115.700 0.105 0.000 2.521 241 S HA 0.641 5.111 4.470 -0.000 0.000 0.278 241 S C 0.999 175.632 174.600 0.055 0.000 1.140 241 S CA -0.018 58.221 58.200 0.064 0.000 1.028 241 S CB 1.194 64.421 63.200 0.044 0.000 1.203 241 S HN 0.082 nan 8.310 nan 0.000 0.491 242 A N -0.474 122.358 122.820 0.021 0.000 2.085 242 A HA 0.646 4.966 4.320 -0.000 0.000 0.208 242 A C 2.151 179.714 177.584 -0.035 0.000 1.191 242 A CA 0.729 52.763 52.037 -0.005 0.000 0.799 242 A CB -1.286 17.711 19.000 -0.004 0.000 0.877 242 A HN 1.188 nan 8.150 nan 0.000 0.473 243 A N 0.071 122.879 122.820 -0.021 0.000 1.978 243 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 243 A C 2.022 179.566 177.584 -0.067 0.000 1.170 243 A CA 1.929 53.946 52.037 -0.032 0.000 0.636 243 A CB -0.420 18.574 19.000 -0.011 0.000 0.810 243 A HN 0.549 nan 8.150 nan 0.000 0.448 244 Q N -0.693 119.057 119.800 -0.083 0.000 2.123 244 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 244 Q C 2.036 177.761 176.000 -0.459 0.000 0.966 244 Q CA 1.400 57.092 55.803 -0.185 0.000 0.845 244 Q CB -0.380 28.330 28.738 -0.047 0.000 0.907 244 Q HN 0.449 nan 8.270 nan 0.000 0.439 245 V N 0.307 119.972 119.914 -0.414 0.000 2.295 245 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 245 V C 1.918 177.885 176.094 -0.212 0.000 1.049 245 V CA 1.328 63.386 62.300 -0.404 0.000 1.024 245 V CB -0.490 31.218 31.823 -0.191 0.000 0.648 245 V HN 0.267 nan 8.190 nan 0.000 0.447 246 L N 0.323 121.466 121.223 -0.133 0.000 2.043 246 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 246 L C 2.352 179.177 176.870 -0.075 0.000 1.075 246 L CA 2.242 57.035 54.840 -0.078 0.000 0.752 246 L CB -1.051 40.975 42.059 -0.054 0.000 0.891 246 L HN 0.435 nan 8.230 nan 0.000 0.432 247 D N -0.431 119.906 120.400 -0.105 0.000 2.092 247 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 247 D C 2.073 178.329 176.300 -0.073 0.000 0.994 247 D CA 1.605 55.556 54.000 -0.081 0.000 0.828 247 D CB 0.314 41.066 40.800 -0.079 0.000 0.963 247 D HN 0.320 nan 8.370 nan 0.000 0.450 248 A N 0.845 123.584 122.820 -0.135 0.000 1.902 248 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 248 A C 2.555 180.221 177.584 0.137 0.000 1.181 248 A CA 1.013 53.019 52.037 -0.051 0.000 0.623 248 A CB -0.737 18.185 19.000 -0.131 0.000 0.818 248 A HN 0.360 nan 8.150 nan 0.000 0.443 249 I N -0.408 120.229 120.570 0.111 0.000 2.127 249 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 249 I C 2.320 178.513 176.117 0.126 0.000 1.075 249 I CA 1.504 62.902 61.300 0.164 0.000 1.334 249 I CB -0.265 37.753 38.000 0.029 0.000 1.040 249 I HN 0.181 nan 8.210 nan 0.000 0.405 250 V N 0.654 120.593 119.914 0.041 0.000 2.453 250 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 250 V C 1.700 177.798 176.094 0.007 0.000 1.048 250 V CA 2.090 64.400 62.300 0.017 0.000 1.049 250 V CB -0.842 30.977 31.823 -0.006 0.000 0.672 250 V HN 0.457 nan 8.190 nan 0.000 0.457 251 N N -0.476 118.217 118.700 -0.011 0.000 2.414 251 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 251 N C 2.053 177.507 175.510 -0.093 0.000 1.039 251 N CA 0.304 53.329 53.050 -0.042 0.000 0.889 251 N CB -0.031 38.430 38.487 -0.043 0.000 1.085 251 N HN 0.235 nan 8.380 nan 0.000 0.442 252 R N 0.167 120.576 120.500 -0.152 0.000 2.075 252 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 252 R C 1.016 177.026 176.300 -0.483 0.000 1.126 252 R CA 1.138 57.011 56.100 -0.377 0.000 0.963 252 R CB -0.202 29.774 30.300 -0.539 0.000 0.858 252 R HN 0.265 nan 8.270 nan 0.000 0.435 253 F N -0.514 119.388 119.950 -0.081 0.000 2.749 253 F HA 0.252 4.779 4.527 -0.000 0.000 0.300 253 F C 1.292 177.064 175.800 -0.047 0.000 1.103 253 F CA 0.254 58.217 58.000 -0.061 0.000 1.342 253 F CB 0.677 39.665 39.000 -0.019 0.000 1.098 253 F HN 0.155 nan 8.300 nan 0.000 0.586 254 G N 2.147 110.994 108.800 0.078 0.000 2.295 254 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.287 254 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.287 254 G C -0.087 174.837 174.900 0.040 0.000 1.055 254 G CA -0.104 45.016 45.100 0.034 0.000 0.922 254 G HN 0.357 nan 8.290 nan 0.000 0.503 255 I N 0.420 121.022 120.570 0.054 0.000 2.321 255 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 255 I C 0.162 176.280 176.117 0.001 0.000 0.998 255 I CA -0.757 60.556 61.300 0.021 0.000 1.227 255 I CB 1.429 39.440 38.000 0.018 0.000 1.368 255 I HN 0.153 nan 8.210 nan 0.000 0.466 256 D N 7.102 127.495 120.400 -0.011 0.000 2.359 256 D HA 0.100 4.740 4.640 -0.000 0.000 0.250 256 D C 0.705 176.993 176.300 -0.021 0.000 1.264 256 D CA 0.090 54.081 54.000 -0.016 0.000 0.911 256 D CB 0.695 41.484 40.800 -0.018 0.000 1.056 256 D HN 0.444 nan 8.370 nan 0.000 0.499 257 L N 3.327 124.538 121.223 -0.020 0.000 2.650 257 L HA 0.152 4.492 4.340 -0.000 0.000 0.235 257 L C 2.190 179.046 176.870 -0.023 0.000 1.149 257 L CA 0.201 55.027 54.840 -0.024 0.000 0.887 257 L CB -0.151 41.894 42.059 -0.023 0.000 1.021 257 L HN 0.575 nan 8.230 nan 0.000 0.441 258 G N -0.022 108.766 108.800 -0.021 0.000 2.414 258 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 258 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 258 G C 1.118 176.006 174.900 -0.020 0.000 1.188 258 G CA 0.542 45.630 45.100 -0.019 0.000 0.783 258 G HN 0.330 nan 8.290 nan 0.000 0.537 259 D N 0.621 121.007 120.400 -0.023 0.000 2.203 259 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 259 D C 1.923 178.208 176.300 -0.026 0.000 0.997 259 D CA 0.673 54.658 54.000 -0.025 0.000 0.863 259 D CB -0.080 40.702 40.800 -0.030 0.000 0.928 259 D HN 0.283 nan 8.370 nan 0.000 0.458 260 L N 0.954 122.159 121.223 -0.029 0.000 2.715 260 L HA 0.169 4.509 4.340 -0.000 0.000 0.238 260 L C 0.680 177.536 176.870 -0.023 0.000 1.212 260 L CA -0.593 54.230 54.840 -0.029 0.000 1.017 260 L CB -0.174 41.865 42.059 -0.033 0.000 1.269 260 L HN -0.157 nan 8.230 nan 0.000 0.452 261 A N -0.078 122.730 122.820 -0.020 0.000 2.491 261 A HA 0.474 4.794 4.320 -0.000 0.000 0.261 261 A C 1.231 178.806 177.584 -0.015 0.000 1.101 261 A CA 0.808 52.835 52.037 -0.016 0.000 0.772 261 A CB 0.081 19.072 19.000 -0.014 0.000 1.043 261 A HN 0.614 nan 8.150 nan 0.000 0.501 262 G N 2.810 111.602 108.800 -0.014 0.000 2.792 262 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 262 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 262 G C 0.420 175.311 174.900 -0.014 0.000 1.322 262 G CA -0.146 44.947 45.100 -0.013 0.000 0.910 262 G HN 0.952 nan 8.290 nan 0.000 0.535 263 R N 1.586 122.075 120.500 -0.017 0.000 2.640 263 R HA 0.255 4.595 4.340 -0.000 0.000 0.270 263 R C -0.780 175.509 176.300 -0.019 0.000 1.024 263 R CA 0.279 56.368 56.100 -0.019 0.000 1.085 263 R CB 0.473 30.758 30.300 -0.024 0.000 0.963 263 R HN 0.251 nan 8.270 nan 0.000 0.426 264 D N 3.118 123.508 120.400 -0.018 0.000 2.631 264 D HA 0.062 4.702 4.640 -0.000 0.000 0.227 264 D C 1.120 177.408 176.300 -0.019 0.000 1.146 264 D CA -0.127 53.863 54.000 -0.017 0.000 1.009 264 D CB 0.629 41.420 40.800 -0.014 0.000 1.057 264 D HN 0.283 nan 8.370 nan 0.000 0.509 265 V N 2.239 122.140 119.914 -0.022 0.000 2.252 265 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 265 V C 2.601 178.682 176.094 -0.022 0.000 1.056 265 V CA 1.846 64.131 62.300 -0.025 0.000 1.022 265 V CB -0.608 31.199 31.823 -0.027 0.000 0.641 265 V HN 0.493 nan 8.190 nan 0.000 0.445 266 Q N -0.187 119.601 119.800 -0.020 0.000 2.061 266 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 266 Q C 2.262 178.253 176.000 -0.014 0.000 0.984 266 Q CA 2.146 57.938 55.803 -0.018 0.000 0.846 266 Q CB -0.353 28.375 28.738 -0.016 0.000 0.902 266 Q HN 0.654 nan 8.270 nan 0.000 0.421 267 A N 0.512 123.325 122.820 -0.013 0.000 1.933 267 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 267 A C 2.031 179.608 177.584 -0.012 0.000 1.175 267 A CA 1.625 53.656 52.037 -0.010 0.000 0.628 267 A CB -0.543 18.451 19.000 -0.010 0.000 0.814 267 A HN 0.304 nan 8.150 nan 0.000 0.444 268 R N 0.017 120.508 120.500 -0.015 0.000 2.062 268 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 268 R C 1.840 178.131 176.300 -0.015 0.000 1.136 268 R CA 2.142 58.232 56.100 -0.017 0.000 0.948 268 R CB -1.236 29.051 30.300 -0.022 0.000 0.845 268 R HN 0.229 nan 8.270 nan 0.000 0.430 269 V N 1.302 121.207 119.914 -0.016 0.000 2.392 269 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 269 V C 2.397 178.488 176.094 -0.005 0.000 1.059 269 V CA 1.951 64.244 62.300 -0.012 0.000 1.051 269 V CB -1.122 30.691 31.823 -0.017 0.000 0.658 269 V HN 0.548 nan 8.190 nan 0.000 0.455 270 A N -0.244 122.573 122.820 -0.005 0.000 1.940 270 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 270 A C 2.147 179.732 177.584 0.002 0.000 1.176 270 A CA 1.998 54.036 52.037 0.002 0.000 0.631 270 A CB -0.500 18.500 19.000 0.001 0.000 0.814 270 A HN 0.638 nan 8.150 nan 0.000 0.446 271 E N -0.556 119.641 120.200 -0.004 0.000 2.268 271 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 271 E C 1.076 177.672 176.600 -0.007 0.000 0.995 271 E CA 1.195 57.591 56.400 -0.006 0.000 0.836 271 E CB -0.092 29.602 29.700 -0.010 0.000 0.763 271 E HN 0.641 nan 8.360 nan 0.000 0.491 272 V N -1.703 118.208 119.914 -0.006 0.000 2.940 272 V HA 0.212 4.332 4.120 -0.000 0.000 0.366 272 V C 1.125 177.220 176.094 0.001 0.000 1.353 272 V CA -0.152 62.143 62.300 -0.010 0.000 1.232 272 V CB -0.501 31.310 31.823 -0.019 0.000 1.278 272 V HN 0.116 nan 8.190 nan 0.000 0.546 273 L N -0.246 120.985 121.223 0.013 0.000 1.989 273 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 273 L C 1.538 178.423 176.870 0.025 0.000 1.071 273 L CA 1.790 56.648 54.840 0.030 0.000 0.749 273 L CB -0.335 41.746 42.059 0.037 0.000 0.890 273 L HN 0.414 nan 8.230 nan 0.000 0.431 274 D N -0.351 120.056 120.400 0.012 0.000 2.491 274 D HA 0.081 4.721 4.640 -0.000 0.000 0.228 274 D C 0.758 177.053 176.300 -0.007 0.000 1.183 274 D CA 0.189 54.192 54.000 0.006 0.000 0.827 274 D CB 0.170 40.973 40.800 0.005 0.000 0.989 274 D HN 0.356 nan 8.370 nan 0.000 0.494 275 T N 0.000 114.542 114.554 -0.019 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 275 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658