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 2zz4_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVANIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.159 176.094 0.108 0.000 1.182 11 V CA 0.000 62.387 62.300 0.145 0.000 1.235 11 V CB 0.000 31.939 31.823 0.193 0.000 1.184 12 M N 3.265 122.914 119.600 0.083 0.000 2.327 12 M HA 0.300 4.782 4.480 0.003 0.000 0.353 12 M C 0.973 177.322 176.300 0.082 0.000 1.539 12 M CA 1.838 57.181 55.300 0.072 0.000 1.039 12 M CB -0.901 31.735 32.600 0.059 0.000 1.967 12 M HN 1.066 nan 8.290 nan 0.000 0.459 13 N N 2.973 121.719 118.700 0.077 0.000 2.778 13 N HA -0.243 4.498 4.740 0.003 0.000 0.249 13 N C -0.592 174.958 175.510 0.068 0.000 1.069 13 N CA 0.957 54.052 53.050 0.074 0.000 0.831 13 N CB -0.793 37.750 38.487 0.093 0.000 1.142 13 N HN 0.857 nan 8.380 nan 0.000 0.573 14 R N -2.454 118.096 120.500 0.084 0.000 3.875 14 R HA -0.199 4.142 4.340 0.003 0.000 0.321 14 R C -0.948 175.391 176.300 0.065 0.000 1.196 14 R CA 1.043 57.195 56.100 0.087 0.000 0.868 14 R CB -1.548 28.788 30.300 0.061 0.000 1.333 14 R HN 0.333 nan 8.270 nan 0.000 0.522 15 L N 0.833 122.097 121.223 0.068 0.000 2.376 15 L HA 0.574 4.915 4.340 0.003 0.000 0.275 15 L C -0.572 176.332 176.870 0.056 0.000 0.987 15 L CA -0.628 54.242 54.840 0.050 0.000 0.828 15 L CB 1.608 43.694 42.059 0.044 0.000 1.249 15 L HN 0.090 nan 8.230 nan 0.000 0.409 16 I N 5.468 126.061 120.570 0.039 0.000 2.378 16 I HA 0.329 4.501 4.170 0.003 0.000 0.291 16 I C -0.727 175.405 176.117 0.025 0.000 0.992 16 I CA -0.870 60.448 61.300 0.031 0.000 1.154 16 I CB 1.855 39.859 38.000 0.007 0.000 1.315 16 I HN 0.504 nan 8.210 nan 0.000 0.448 17 L N 7.027 128.270 121.223 0.034 0.000 2.305 17 L HA 0.573 4.915 4.340 0.003 0.000 0.281 17 L C 0.209 177.108 176.870 0.048 0.000 1.085 17 L CA 0.141 55.012 54.840 0.051 0.000 0.813 17 L CB 1.084 43.177 42.059 0.057 0.000 1.157 17 L HN 0.687 nan 8.230 nan 0.000 0.436 18 A N 6.206 129.075 122.820 0.081 0.000 2.391 18 A HA 0.481 4.803 4.320 0.003 0.000 0.316 18 A C -0.118 177.543 177.584 0.130 0.000 1.381 18 A CA -0.507 51.576 52.037 0.078 0.000 0.998 18 A CB -0.247 18.809 19.000 0.093 0.000 1.147 18 A HN 0.754 nan 8.150 nan 0.000 0.545 19 M N 3.114 122.717 119.600 0.006 0.000 2.435 19 M HA 0.275 4.756 4.480 0.003 0.000 0.344 19 M C -0.726 175.446 176.300 -0.212 0.000 1.329 19 M CA -0.748 54.494 55.300 -0.098 0.000 1.320 19 M CB -0.294 32.280 32.600 -0.043 0.000 1.309 19 M HN 0.502 nan 8.290 nan 0.000 0.451 20 D N 3.654 123.824 120.400 -0.384 0.000 2.402 20 D HA 0.186 4.827 4.640 0.003 0.000 0.216 20 D C 0.141 176.174 176.300 -0.445 0.000 1.128 20 D CA 0.172 53.992 54.000 -0.299 0.000 0.833 20 D CB 0.160 40.938 40.800 -0.037 0.000 0.971 20 D HN 0.487 nan 8.370 nan 0.000 0.503 21 L N 0.278 121.120 121.223 -0.635 0.000 2.473 21 L HA 0.168 4.509 4.340 0.003 0.000 0.268 21 L C 1.625 178.398 176.870 -0.163 0.000 1.215 21 L CA 0.165 54.784 54.840 -0.368 0.000 0.823 21 L CB 0.676 42.563 42.059 -0.287 0.000 1.099 21 L HN -0.207 nan 8.230 nan 0.000 0.483 22 M N 0.970 120.520 119.600 -0.083 0.000 2.333 22 M HA 0.128 4.609 4.480 0.003 0.000 0.257 22 M C 0.069 176.361 176.300 -0.013 0.000 1.078 22 M CA 0.124 55.401 55.300 -0.039 0.000 1.005 22 M CB 0.171 32.758 32.600 -0.022 0.000 1.444 22 M HN 0.501 nan 8.290 nan 0.000 0.496 23 N N 1.182 119.879 118.700 -0.006 0.000 2.372 23 N HA 0.205 4.947 4.740 0.003 0.000 0.285 23 N C 0.379 175.916 175.510 0.045 0.000 1.008 23 N CA -0.049 53.012 53.050 0.019 0.000 0.880 23 N CB 1.730 40.229 38.487 0.019 0.000 1.239 23 N HN 0.178 nan 8.380 nan 0.000 0.484 24 R N 3.040 123.578 120.500 0.064 0.000 2.091 24 R HA -0.143 4.199 4.340 0.003 0.000 0.238 24 R C 0.380 176.748 176.300 0.113 0.000 1.136 24 R CA 1.820 57.986 56.100 0.111 0.000 0.959 24 R CB 0.065 30.427 30.300 0.103 0.000 0.856 24 R HN 0.587 nan 8.270 nan 0.000 0.437 25 D N 0.506 120.950 120.400 0.074 0.000 2.117 25 D HA -0.142 4.500 4.640 0.003 0.000 0.197 25 D C 1.430 177.770 176.300 0.067 0.000 0.987 25 D CA 1.258 55.297 54.000 0.064 0.000 0.829 25 D CB -0.322 40.504 40.800 0.044 0.000 0.961 25 D HN 0.305 nan 8.370 nan 0.000 0.460 26 D N 0.574 121.008 120.400 0.057 0.000 2.117 26 D HA -0.057 4.584 4.640 0.003 0.000 0.198 26 D C 2.049 178.387 176.300 0.063 0.000 0.982 26 D CA 1.093 55.122 54.000 0.050 0.000 0.828 26 D CB -0.288 40.532 40.800 0.032 0.000 0.967 26 D HN 0.112 nan 8.370 nan 0.000 0.464 27 A N 0.831 123.704 122.820 0.089 0.000 1.902 27 A HA -0.128 4.194 4.320 0.003 0.000 0.217 27 A C 2.394 180.110 177.584 0.221 0.000 1.181 27 A CA 0.943 53.077 52.037 0.162 0.000 0.623 27 A CB -0.777 18.361 19.000 0.230 0.000 0.818 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 L N -1.182 120.156 121.223 0.193 0.000 2.056 28 L HA -0.155 4.187 4.340 0.003 0.000 0.207 28 L C 2.800 179.725 176.870 0.091 0.000 1.078 28 L CA 1.630 56.549 54.840 0.132 0.000 0.749 28 L CB -0.460 41.670 42.059 0.118 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 R N 0.121 120.663 120.500 0.069 0.000 2.070 29 R HA -0.149 4.192 4.340 0.003 0.000 0.233 29 R C 2.195 178.505 176.300 0.017 0.000 1.137 29 R CA 1.796 57.924 56.100 0.047 0.000 0.945 29 R CB -0.243 30.085 30.300 0.046 0.000 0.845 29 R HN 0.146 nan 8.270 nan 0.000 0.430 30 V N 0.605 120.530 119.914 0.019 0.000 2.358 30 V HA -0.204 3.918 4.120 0.003 0.000 0.246 30 V C 2.273 178.329 176.094 -0.064 0.000 1.047 30 V CA 2.273 64.581 62.300 0.014 0.000 1.035 30 V CB -0.567 31.293 31.823 0.061 0.000 0.658 30 V HN 0.487 nan 8.190 nan 0.000 0.452 31 T N 0.425 114.878 114.554 -0.168 0.000 2.746 31 T HA -0.121 4.230 4.350 0.003 0.000 0.267 31 T C 1.917 176.245 174.700 -0.620 0.000 1.039 31 T CA 1.547 63.375 62.100 -0.454 0.000 1.142 31 T CB -0.633 67.790 68.868 -0.741 0.000 0.866 31 T HN 0.618 nan 8.240 nan 0.000 0.444 32 G N 1.154 109.686 108.800 -0.447 0.000 2.422 32 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 32 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 32 G C 1.437 176.298 174.900 -0.066 0.000 1.146 32 G CA 0.535 45.563 45.100 -0.120 0.000 0.769 32 G HN 0.510 nan 8.290 nan 0.000 0.547 33 E N -0.225 119.949 120.200 -0.043 0.000 2.204 33 E HA -0.051 4.300 4.350 0.003 0.000 0.194 33 E C 2.419 179.040 176.600 0.035 0.000 0.989 33 E CA 1.159 57.564 56.400 0.008 0.000 0.824 33 E CB 0.053 29.772 29.700 0.032 0.000 0.756 33 E HN 0.499 nan 8.360 nan 0.000 0.477 34 V N -1.398 118.523 119.914 0.011 0.000 3.483 34 V HA 0.246 4.368 4.120 0.003 0.000 0.301 34 V C 1.705 177.818 176.094 0.032 0.000 1.389 34 V CA -0.089 62.283 62.300 0.121 0.000 1.101 34 V CB 0.428 32.329 31.823 0.130 0.000 0.971 34 V HN -0.039 nan 8.190 nan 0.000 0.434 35 R N 3.134 123.579 120.500 -0.092 0.000 2.127 35 R HA -0.168 4.173 4.340 0.003 0.000 0.238 35 R C 2.093 178.324 176.300 -0.114 0.000 1.134 35 R CA 2.239 58.275 56.100 -0.105 0.000 0.975 35 R CB -0.669 29.580 30.300 -0.085 0.000 0.865 35 R HN 0.845 nan 8.270 nan 0.000 0.447 36 E N -1.376 118.678 120.200 -0.242 0.000 2.338 36 E HA -0.204 4.147 4.350 0.003 0.000 0.197 36 E C 0.709 177.058 176.600 -0.420 0.000 1.007 36 E CA 1.067 57.249 56.400 -0.364 0.000 0.849 36 E CB -0.245 29.143 29.700 -0.521 0.000 0.774 36 E HN 0.490 nan 8.360 nan 0.000 0.506 37 Y N 0.585 120.882 120.300 -0.005 0.000 2.481 37 Y HA 0.399 4.950 4.550 0.002 0.000 0.258 37 Y C 0.791 176.694 175.900 0.004 0.000 1.103 37 Y CA -0.139 57.961 58.100 0.000 0.000 1.287 37 Y CB 0.757 39.215 38.460 -0.003 0.000 1.108 37 Y HN -0.068 nan 8.280 nan 0.000 0.529 38 I N 0.746 121.382 120.570 0.111 0.000 2.569 38 I HA 0.195 4.367 4.170 0.003 0.000 0.290 38 I C -0.536 175.608 176.117 0.045 0.000 1.088 38 I CA -0.588 60.759 61.300 0.079 0.000 1.047 38 I CB 2.161 40.206 38.000 0.076 0.000 1.237 38 I HN -0.049 nan 8.210 nan 0.000 0.421 39 D N 1.853 122.285 120.400 0.055 0.000 2.469 39 D HA 0.096 4.737 4.640 0.003 0.000 0.215 39 D C -0.132 176.207 176.300 0.065 0.000 1.154 39 D CA 0.020 54.053 54.000 0.055 0.000 0.832 39 D CB 0.711 41.540 40.800 0.048 0.000 1.008 39 D HN 0.314 nan 8.370 nan 0.000 0.506 40 T N 0.299 114.892 114.554 0.065 0.000 2.881 40 T HA 0.491 4.842 4.350 0.003 0.000 0.291 40 T C -0.776 173.953 174.700 0.050 0.000 0.990 40 T CA -0.554 61.584 62.100 0.063 0.000 0.976 40 T CB 2.367 71.278 68.868 0.073 0.000 0.970 40 T HN -0.143 nan 8.240 nan 0.000 0.438 41 V N 3.465 123.411 119.914 0.054 0.000 2.495 41 V HA 0.524 4.646 4.120 0.003 0.000 0.298 41 V C 0.037 176.118 176.094 -0.022 0.000 1.031 41 V CA -0.961 61.367 62.300 0.046 0.000 0.871 41 V CB 1.941 33.847 31.823 0.138 0.000 0.988 41 V HN 0.724 nan 8.190 nan 0.000 0.432 42 K N 4.958 125.324 120.400 -0.056 0.000 2.240 42 K HA 0.652 4.973 4.320 0.003 0.000 0.271 42 K C -1.206 175.309 176.600 -0.141 0.000 1.018 42 K CA -0.422 55.791 56.287 -0.124 0.000 0.874 42 K CB 0.892 33.320 32.500 -0.120 0.000 1.098 42 K HN 0.627 nan 8.250 nan 0.000 0.458 43 I N 3.399 123.847 120.570 -0.204 0.000 2.433 43 I HA 0.404 4.576 4.170 0.003 0.000 0.292 43 I C 0.449 176.456 176.117 -0.183 0.000 1.001 43 I CA -0.720 60.448 61.300 -0.220 0.000 1.119 43 I CB 2.072 39.893 38.000 -0.298 0.000 1.289 43 I HN 0.809 nan 8.210 nan 0.000 0.438 44 G N 3.289 112.042 108.800 -0.079 0.000 3.175 44 G HA2 0.321 4.282 3.960 0.003 0.000 0.255 44 G HA3 0.321 4.282 3.960 0.003 0.000 0.255 44 G C 0.040 175.000 174.900 0.100 0.000 1.352 44 G CA -0.242 44.864 45.100 0.010 0.000 1.037 44 G HN 0.577 nan 8.290 nan 0.000 0.556 45 Y N 0.467 120.847 120.300 0.134 0.000 2.274 45 Y HA -0.045 4.507 4.550 0.002 0.000 0.290 45 Y C 0.028 175.907 175.900 -0.035 0.000 1.145 45 Y CA 1.088 59.167 58.100 -0.034 0.000 1.203 45 Y CB -0.606 37.778 38.460 -0.127 0.000 0.984 45 Y HN 0.308 nan 8.280 nan 0.000 0.533 46 P HA -0.223 nan 4.420 nan 0.000 0.216 46 P C 1.590 178.899 177.300 0.015 0.000 1.153 46 P CA 1.314 64.442 63.100 0.046 0.000 0.858 46 P CB 0.020 31.730 31.700 0.017 0.000 0.789 47 L N -1.106 120.113 121.223 -0.007 0.000 2.095 47 L HA -0.029 4.313 4.340 0.003 0.000 0.204 47 L C 2.168 179.037 176.870 -0.003 0.000 1.080 47 L CA 1.570 56.388 54.840 -0.036 0.000 0.759 47 L CB -1.048 40.943 42.059 -0.113 0.000 0.914 47 L HN -0.224 nan 8.230 nan 0.000 0.439 48 V N -0.186 119.754 119.914 0.043 0.000 2.427 48 V HA -0.249 3.873 4.120 0.003 0.000 0.248 48 V C 2.406 178.533 176.094 0.055 0.000 1.051 48 V CA 1.771 64.115 62.300 0.074 0.000 1.048 48 V CB -0.425 31.501 31.823 0.172 0.000 0.666 48 V HN 0.407 nan 8.190 nan 0.000 0.456 49 L N -0.865 120.390 121.223 0.054 0.000 2.395 49 L HA -0.023 4.318 4.340 0.003 0.000 0.218 49 L C 2.347 179.214 176.870 -0.005 0.000 1.130 49 L CA 0.838 55.678 54.840 -0.001 0.000 0.826 49 L CB -0.337 41.698 42.059 -0.041 0.000 0.941 49 L HN 0.275 nan 8.230 nan 0.000 0.451 50 S N -0.811 114.892 115.700 0.005 0.000 2.439 50 S HA 0.007 4.479 4.470 0.003 0.000 0.224 50 S C 1.508 176.112 174.600 0.007 0.000 1.029 50 S CA 0.663 58.864 58.200 0.001 0.000 0.946 50 S CB 0.229 63.429 63.200 0.000 0.000 0.797 50 S HN 0.360 nan 8.310 nan 0.000 0.504 51 E N 0.126 120.334 120.200 0.013 0.000 2.572 51 E HA 0.343 4.694 4.350 0.003 0.000 0.220 51 E C 0.666 177.282 176.600 0.026 0.000 0.945 51 E CA 0.221 56.634 56.400 0.022 0.000 1.070 51 E CB 1.134 30.854 29.700 0.033 0.000 1.090 51 E HN 0.391 nan 8.360 nan 0.000 0.506 52 G N 1.757 110.572 108.800 0.024 0.000 2.675 52 G HA2 -0.197 3.764 3.960 0.003 0.000 0.686 52 G HA3 -0.197 3.764 3.960 0.003 0.000 0.686 52 G C 0.584 175.510 174.900 0.044 0.000 1.215 52 G CA -0.243 44.874 45.100 0.030 0.000 0.777 52 G HN -0.080 nan 8.290 nan 0.000 0.638 53 M N 0.408 120.040 119.600 0.053 0.000 2.358 53 M HA -0.043 4.438 4.480 0.003 0.000 0.264 53 M C 1.811 178.148 176.300 0.062 0.000 1.064 53 M CA 1.613 56.958 55.300 0.075 0.000 1.093 53 M CB -0.843 31.808 32.600 0.086 0.000 1.401 53 M HN 0.615 nan 8.290 nan 0.000 0.440 54 D N 0.433 120.865 120.400 0.053 0.000 2.309 54 D HA -0.109 4.533 4.640 0.003 0.000 0.212 54 D C 1.766 178.108 176.300 0.070 0.000 0.968 54 D CA 0.640 54.673 54.000 0.055 0.000 0.882 54 D CB -0.282 40.546 40.800 0.047 0.000 0.918 54 D HN 0.299 nan 8.370 nan 0.000 0.503 55 I N 0.547 121.156 120.570 0.064 0.000 2.454 55 I HA -0.188 3.983 4.170 0.003 0.000 0.254 55 I C 1.932 178.098 176.117 0.080 0.000 1.156 55 I CA 0.737 62.089 61.300 0.087 0.000 1.433 55 I CB 0.029 38.038 38.000 0.015 0.000 1.082 55 I HN -0.053 nan 8.210 nan 0.000 0.432 56 I N 0.129 120.717 120.570 0.030 0.000 2.142 56 I HA -0.290 3.881 4.170 0.003 0.000 0.240 56 I C 2.558 178.742 176.117 0.112 0.000 1.078 56 I CA 1.419 62.736 61.300 0.027 0.000 1.343 56 I CB -0.628 37.377 38.000 0.008 0.000 1.046 56 I HN 0.244 nan 8.210 nan 0.000 0.405 57 A N 0.011 122.888 122.820 0.094 0.000 1.969 57 A HA -0.247 4.075 4.320 0.003 0.000 0.218 57 A C 2.287 179.930 177.584 0.099 0.000 1.169 57 A CA 1.763 53.852 52.037 0.087 0.000 0.635 57 A CB -0.605 18.432 19.000 0.061 0.000 0.810 57 A HN 0.516 nan 8.150 nan 0.000 0.445 58 E N -1.252 119.024 120.200 0.127 0.000 2.077 58 E HA -0.188 4.163 4.350 0.003 0.000 0.193 58 E C 1.623 178.290 176.600 0.112 0.000 0.989 58 E CA 1.221 57.683 56.400 0.104 0.000 0.800 58 E CB -0.236 29.544 29.700 0.133 0.000 0.746 58 E HN 0.533 nan 8.360 nan 0.000 0.452 59 F N 1.041 121.006 119.950 0.024 0.000 2.113 59 F HA -0.051 4.478 4.527 0.002 0.000 0.297 59 F C 2.670 178.526 175.800 0.093 0.000 1.103 59 F CA 1.435 59.510 58.000 0.125 0.000 1.248 59 F CB -0.479 38.657 39.000 0.227 0.000 0.999 59 F HN -0.038 nan 8.300 nan 0.000 0.475 60 R N 0.451 121.113 120.500 0.269 0.000 2.103 60 R HA -0.232 4.110 4.340 0.003 0.000 0.242 60 R C 2.348 178.686 176.300 0.063 0.000 1.142 60 R CA 2.021 58.217 56.100 0.159 0.000 0.960 60 R CB -0.244 30.125 30.300 0.115 0.000 0.858 60 R HN 0.225 nan 8.270 nan 0.000 0.439 61 K N -0.062 120.342 120.400 0.007 0.000 2.007 61 K HA -0.156 4.166 4.320 0.003 0.000 0.206 61 K C 2.228 178.738 176.600 -0.150 0.000 1.047 61 K CA 1.269 57.525 56.287 -0.052 0.000 0.937 61 K CB -0.091 32.380 32.500 -0.049 0.000 0.718 61 K HN 0.026 nan 8.250 nan 0.000 0.438 62 R N -0.710 119.604 120.500 -0.311 0.000 2.091 62 R HA -0.100 4.242 4.340 0.003 0.000 0.238 62 R C 1.633 177.536 176.300 -0.662 0.000 1.136 62 R CA 2.068 57.801 56.100 -0.611 0.000 0.959 62 R CB -0.099 29.558 30.300 -1.073 0.000 0.856 62 R HN 0.251 nan 8.270 nan 0.000 0.437 63 F N -1.551 118.344 119.950 -0.092 0.000 2.704 63 F HA 0.316 4.845 4.527 0.003 0.000 0.304 63 F C 1.348 177.131 175.800 -0.029 0.000 1.094 63 F CA 0.107 58.060 58.000 -0.077 0.000 1.275 63 F CB 0.856 39.792 39.000 -0.106 0.000 1.073 63 F HN 0.153 nan 8.300 nan 0.000 0.586 64 G N 1.145 109.998 108.800 0.089 0.000 2.305 64 G HA2 -0.303 3.659 3.960 0.003 0.000 0.287 64 G HA3 -0.303 3.659 3.960 0.003 0.000 0.287 64 G C 0.018 174.975 174.900 0.096 0.000 1.036 64 G CA 0.222 45.364 45.100 0.070 0.000 0.887 64 G HN 0.388 nan 8.290 nan 0.000 0.505 65 C N -0.715 118.671 119.300 0.143 0.000 2.484 65 C HA 0.853 5.315 4.460 0.003 0.000 0.409 65 C C 0.917 175.970 174.990 0.105 0.000 1.434 65 C CA -1.121 57.971 59.018 0.124 0.000 1.913 65 C CB 1.351 29.182 27.740 0.151 0.000 2.028 65 C HN 0.570 nan 8.230 nan 0.000 0.516 66 R N 1.173 121.724 120.500 0.086 0.000 2.486 66 R HA 0.607 4.948 4.340 0.003 0.000 0.286 66 R C -0.966 175.375 176.300 0.069 0.000 0.999 66 R CA -0.347 55.794 56.100 0.069 0.000 0.993 66 R CB 0.906 31.240 30.300 0.056 0.000 1.084 66 R HN 0.501 nan 8.270 nan 0.000 0.487 67 I N 4.129 124.729 120.570 0.049 0.000 2.436 67 I HA 0.395 4.567 4.170 0.003 0.000 0.289 67 I C 0.224 176.314 176.117 -0.044 0.000 1.010 67 I CA -0.718 60.587 61.300 0.008 0.000 1.098 67 I CB 1.633 39.640 38.000 0.012 0.000 1.266 67 I HN 0.422 nan 8.210 nan 0.000 0.434 68 I N 4.970 125.473 120.570 -0.112 0.000 2.321 68 I HA 0.401 4.573 4.170 0.003 0.000 0.291 68 I C 0.568 176.506 176.117 -0.298 0.000 0.998 68 I CA -0.604 60.580 61.300 -0.194 0.000 1.227 68 I CB 1.813 39.632 38.000 -0.301 0.000 1.368 68 I HN 0.628 nan 8.210 nan 0.000 0.466 69 A N 4.809 127.380 122.820 -0.414 0.000 2.310 69 A HA 0.167 4.489 4.320 0.003 0.000 0.300 69 A C -0.079 177.054 177.584 -0.752 0.000 1.269 69 A CA -0.331 51.208 52.037 -0.830 0.000 0.909 69 A CB -0.003 18.180 19.000 -1.363 0.000 1.144 69 A HN 0.680 nan 8.150 nan 0.000 0.540 70 D N 3.098 123.177 120.400 -0.534 0.000 2.558 70 D HA 0.241 4.883 4.640 0.003 0.000 0.221 70 D C -0.279 175.967 176.300 -0.090 0.000 1.143 70 D CA -0.172 53.668 54.000 -0.267 0.000 1.010 70 D CB -0.300 40.404 40.800 -0.160 0.000 1.068 70 D HN 0.345 nan 8.370 nan 0.000 0.511 71 F N 1.250 120.989 119.950 -0.351 0.000 2.720 71 F HA 0.239 4.767 4.527 0.002 0.000 0.301 71 F C 1.283 177.049 175.800 -0.057 0.000 1.103 71 F CA -0.530 57.199 58.000 -0.451 0.000 1.291 71 F CB -0.306 38.433 39.000 -0.434 0.000 1.086 71 F HN 0.189 nan 8.300 nan 0.000 0.592 72 K N 1.181 121.649 120.400 0.114 0.000 3.540 72 K HA -0.163 4.159 4.320 0.003 0.000 0.274 72 K C -0.319 176.422 176.600 0.234 0.000 0.890 72 K CA -0.133 56.197 56.287 0.072 0.000 0.701 72 K CB -1.384 31.105 32.500 -0.019 0.000 1.523 72 K HN -0.055 nan 8.250 nan 0.000 0.450 73 V N 0.523 120.562 119.914 0.209 0.000 2.617 73 V HA 0.076 4.197 4.120 0.003 0.000 0.304 73 V C 1.129 177.359 176.094 0.226 0.000 1.040 73 V CA 1.220 63.646 62.300 0.210 0.000 1.149 73 V CB 1.115 33.031 31.823 0.156 0.000 0.914 73 V HN 0.586 nan 8.190 nan 0.000 0.487 74 A N 4.801 127.732 122.820 0.186 0.000 3.106 74 A HA 0.423 4.744 4.320 0.003 0.000 0.227 74 A C 0.145 177.780 177.584 0.086 0.000 0.920 74 A CA -0.619 51.509 52.037 0.151 0.000 1.088 74 A CB -0.143 18.925 19.000 0.114 0.000 1.233 74 A HN 0.728 nan 8.150 nan 0.000 0.503 75 N N 0.052 118.799 118.700 0.078 0.000 2.813 75 N HA 0.568 5.309 4.740 0.003 0.000 0.320 75 N C 0.290 175.826 175.510 0.043 0.000 1.315 75 N CA -0.497 52.582 53.050 0.048 0.000 0.871 75 N CB 0.940 39.450 38.487 0.039 0.000 1.241 75 N HN 0.565 nan 8.380 nan 0.000 0.602 76 I N -1.603 118.984 120.570 0.029 0.000 3.004 76 I HA 0.248 4.420 4.170 0.003 0.000 0.287 76 I C -1.707 174.428 176.117 0.030 0.000 1.144 76 I CA -1.523 59.792 61.300 0.025 0.000 1.353 76 I CB 0.188 38.197 38.000 0.015 0.000 1.417 76 I HN 0.218 nan 8.210 nan 0.000 0.602 77 P HA -0.177 nan 4.420 nan 0.000 0.215 77 P C 1.132 178.451 177.300 0.031 0.000 1.157 77 P CA 1.714 64.834 63.100 0.032 0.000 0.874 77 P CB 0.110 31.826 31.700 0.027 0.000 0.790 78 E N -1.462 118.753 120.200 0.024 0.000 2.110 78 E HA -0.117 4.235 4.350 0.003 0.000 0.193 78 E C 1.955 178.568 176.600 0.023 0.000 0.988 78 E CA 1.560 57.973 56.400 0.022 0.000 0.804 78 E CB -1.110 28.600 29.700 0.016 0.000 0.745 78 E HN 0.232 nan 8.360 nan 0.000 0.458 79 T N 0.592 115.159 114.554 0.021 0.000 2.896 79 T HA -0.044 4.308 4.350 0.003 0.000 0.263 79 T C 1.460 176.177 174.700 0.028 0.000 1.050 79 T CA 0.914 63.026 62.100 0.019 0.000 1.140 79 T CB -0.194 68.682 68.868 0.013 0.000 0.877 79 T HN 0.067 nan 8.240 nan 0.000 0.457 80 N N 1.424 120.147 118.700 0.038 0.000 2.120 80 N HA -0.068 4.674 4.740 0.003 0.000 0.188 80 N C 1.878 177.414 175.510 0.043 0.000 1.024 80 N CA 1.000 54.080 53.050 0.050 0.000 0.852 80 N CB -0.225 38.298 38.487 0.060 0.000 1.003 80 N HN 0.533 nan 8.380 nan 0.000 0.424 81 E N 0.581 120.807 120.200 0.043 0.000 2.110 81 E HA -0.128 4.223 4.350 0.003 0.000 0.193 81 E C 1.677 178.301 176.600 0.039 0.000 0.988 81 E CA 0.889 57.318 56.400 0.048 0.000 0.804 81 E CB 0.004 29.733 29.700 0.049 0.000 0.745 81 E HN 0.402 nan 8.360 nan 0.000 0.458 82 K N 0.461 120.879 120.400 0.030 0.000 2.057 82 K HA -0.093 4.228 4.320 0.003 0.000 0.206 82 K C 2.158 178.768 176.600 0.016 0.000 1.050 82 K CA 0.923 57.224 56.287 0.023 0.000 0.935 82 K CB -0.063 32.447 32.500 0.017 0.000 0.715 82 K HN 0.109 nan 8.250 nan 0.000 0.439 83 I N 0.675 121.256 120.570 0.018 0.000 2.252 83 I HA -0.333 3.839 4.170 0.003 0.000 0.245 83 I C 2.363 178.463 176.117 -0.029 0.000 1.102 83 I CA 0.884 62.199 61.300 0.025 0.000 1.385 83 I CB -0.309 37.727 38.000 0.060 0.000 1.064 83 I HN 0.243 nan 8.210 nan 0.000 0.414 84 C N 0.190 119.444 119.300 -0.076 0.000 2.429 84 C HA -0.146 4.315 4.460 0.003 0.000 0.277 84 C C 2.952 177.773 174.990 -0.282 0.000 1.262 84 C CA 0.790 59.634 59.018 -0.290 0.000 1.733 84 C CB -1.154 26.515 27.740 -0.119 0.000 2.010 84 C HN 0.441 nan 8.230 nan 0.000 0.483 85 R N 0.956 121.438 120.500 -0.029 0.000 2.081 85 R HA -0.119 4.223 4.340 0.003 0.000 0.235 85 R C 2.236 178.558 176.300 0.037 0.000 1.131 85 R CA 1.699 57.838 56.100 0.065 0.000 0.960 85 R CB -0.370 29.975 30.300 0.076 0.000 0.856 85 R HN 0.498 nan 8.270 nan 0.000 0.436 86 A N -0.427 122.398 122.820 0.009 0.000 1.969 86 A HA -0.109 4.213 4.320 0.003 0.000 0.218 86 A C 2.082 179.682 177.584 0.026 0.000 1.169 86 A CA 1.876 53.931 52.037 0.030 0.000 0.635 86 A CB -0.598 18.423 19.000 0.035 0.000 0.810 86 A HN 0.412 nan 8.150 nan 0.000 0.445 87 T N -0.534 113.984 114.554 -0.061 0.000 2.812 87 T HA -0.036 4.315 4.350 0.003 0.000 0.264 87 T C 1.429 176.072 174.700 -0.095 0.000 1.042 87 T CA 1.380 63.418 62.100 -0.103 0.000 1.140 87 T CB -0.357 68.346 68.868 -0.275 0.000 0.870 87 T HN 0.409 nan 8.240 nan 0.000 0.445 88 F N 1.578 121.552 119.950 0.041 0.000 2.206 88 F HA 0.212 4.740 4.527 0.001 0.000 0.298 88 F C 2.246 178.061 175.800 0.026 0.000 1.090 88 F CA 0.112 58.124 58.000 0.020 0.000 1.323 88 F CB -0.581 38.431 39.000 0.020 0.000 1.028 88 F HN 0.067 nan 8.300 nan 0.000 0.492 89 K N 0.757 121.272 120.400 0.192 0.000 2.152 89 K HA -0.116 4.205 4.320 0.003 0.000 0.206 89 K C 1.947 178.607 176.600 0.100 0.000 1.048 89 K CA 1.203 57.564 56.287 0.123 0.000 0.933 89 K CB -0.216 32.338 32.500 0.090 0.000 0.721 89 K HN 0.176 nan 8.250 nan 0.000 0.447 90 A N -0.129 122.748 122.820 0.096 0.000 2.235 90 A HA 0.179 4.500 4.320 0.003 0.000 0.208 90 A C 1.353 178.985 177.584 0.081 0.000 1.172 90 A CA 0.902 52.987 52.037 0.080 0.000 0.786 90 A CB -0.342 18.705 19.000 0.079 0.000 0.804 90 A HN 0.596 nan 8.150 nan 0.000 0.479 91 G N -2.368 106.496 108.800 0.106 0.000 2.179 91 G HA2 0.143 4.104 3.960 0.003 0.000 0.220 91 G HA3 0.143 4.104 3.960 0.003 0.000 0.220 91 G C 0.424 175.388 174.900 0.106 0.000 0.990 91 G CA 0.106 45.264 45.100 0.096 0.000 0.646 91 G HN 1.518 nan 8.290 nan 0.000 0.517 92 A N 0.298 123.196 122.820 0.128 0.000 2.445 92 A HA 0.536 4.857 4.320 0.003 0.000 0.242 92 A C 1.153 178.854 177.584 0.196 0.000 1.075 92 A CA 0.842 52.945 52.037 0.111 0.000 0.777 92 A CB 0.300 19.302 19.000 0.004 0.000 1.013 92 A HN 0.222 nan 8.150 nan 0.000 0.493 93 D N 0.389 120.858 120.400 0.115 0.000 2.249 93 D HA 0.272 4.913 4.640 0.003 0.000 0.205 93 D C 0.677 177.059 176.300 0.138 0.000 0.962 93 D CA 1.685 55.736 54.000 0.085 0.000 0.860 93 D CB 0.313 41.148 40.800 0.059 0.000 0.955 93 D HN 0.699 nan 8.370 nan 0.000 0.505 94 A N 0.189 123.143 122.820 0.224 0.000 2.609 94 A HA 0.662 4.984 4.320 0.003 0.000 0.291 94 A C -1.576 176.153 177.584 0.242 0.000 1.096 94 A CA -0.602 51.637 52.037 0.336 0.000 0.684 94 A CB 1.874 21.116 19.000 0.404 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.662 121.389 120.570 0.261 0.000 2.647 95 I HA 0.599 4.771 4.170 0.003 0.000 0.295 95 I C -1.339 174.816 176.117 0.063 0.000 1.078 95 I CA -1.217 60.074 61.300 -0.015 0.000 1.048 95 I CB 1.574 39.477 38.000 -0.162 0.000 1.239 95 I HN 0.624 nan 8.210 nan 0.000 0.421 96 I N 7.017 127.556 120.570 -0.050 0.000 2.396 96 I HA 0.380 4.551 4.170 0.003 0.000 0.292 96 I C -0.734 175.399 176.117 0.027 0.000 0.999 96 I CA -0.672 60.637 61.300 0.015 0.000 1.310 96 I CB 1.552 39.505 38.000 -0.078 0.000 1.404 96 I HN 0.196 nan 8.210 nan 0.000 0.496 97 V N 5.251 125.199 119.914 0.057 0.000 2.588 97 V HA 0.305 4.426 4.120 0.003 0.000 0.304 97 V C -0.021 176.124 176.094 0.085 0.000 1.042 97 V CA -0.824 61.526 62.300 0.083 0.000 0.877 97 V CB 1.757 33.637 31.823 0.096 0.000 0.996 97 V HN 0.575 nan 8.190 nan 0.000 0.425 98 H N 2.468 121.606 119.070 0.114 0.000 2.732 98 H HA 0.191 4.748 4.556 0.002 0.000 0.351 98 H C 1.086 176.498 175.328 0.140 0.000 1.090 98 H CA 0.996 57.124 56.048 0.134 0.000 1.431 98 H CB 1.929 31.777 29.762 0.144 0.000 1.447 98 H HN 0.849 nan 8.280 nan 0.000 0.582 99 G N 2.851 111.852 108.800 0.335 0.000 2.662 99 G HA2 -0.173 3.789 3.960 0.003 0.000 0.212 99 G HA3 -0.173 3.789 3.960 0.003 0.000 0.212 99 G C 1.411 176.460 174.900 0.249 0.000 1.141 99 G CA -0.233 45.011 45.100 0.241 0.000 0.797 99 G HN 0.556 nan 8.290 nan 0.000 0.531 100 F N 2.336 122.373 119.950 0.145 0.000 2.202 100 F HA 0.016 4.544 4.527 0.002 0.000 0.301 100 F C -0.044 175.773 175.800 0.028 0.000 1.082 100 F CA 0.908 58.947 58.000 0.065 0.000 1.313 100 F CB -0.390 38.616 39.000 0.010 0.000 1.024 100 F HN 0.132 nan 8.300 nan 0.000 0.495 101 P HA 0.180 nan 4.420 nan 0.000 0.237 101 P C -0.031 177.273 177.300 0.006 0.000 1.178 101 P CA 1.147 64.289 63.100 0.070 0.000 0.766 101 P CB -0.060 31.697 31.700 0.094 0.000 0.876 102 G N -1.273 107.528 108.800 0.002 0.000 2.541 102 G HA2 0.075 4.036 3.960 0.003 0.000 0.686 102 G HA3 0.075 4.036 3.960 0.003 0.000 0.686 102 G C 0.665 175.575 174.900 0.018 0.000 1.286 102 G CA -0.454 44.636 45.100 -0.015 0.000 0.894 102 G HN 0.076 nan 8.290 nan 0.000 0.575 103 A N -0.431 122.395 122.820 0.010 0.000 1.968 103 A HA 0.134 4.455 4.320 0.003 0.000 0.217 103 A C 2.107 179.707 177.584 0.025 0.000 1.169 103 A CA 2.478 54.528 52.037 0.022 0.000 0.638 103 A CB -0.523 18.487 19.000 0.016 0.000 0.812 103 A HN 1.300 nan 8.150 nan 0.000 0.446 104 D N -0.188 120.223 120.400 0.019 0.000 2.144 104 D HA -0.086 4.555 4.640 0.003 0.000 0.200 104 D C 1.798 178.117 176.300 0.032 0.000 0.978 104 D CA 1.565 55.578 54.000 0.022 0.000 0.833 104 D CB -0.900 39.910 40.800 0.016 0.000 0.961 104 D HN 0.278 nan 8.370 nan 0.000 0.470 105 S N -0.265 115.457 115.700 0.037 0.000 2.382 105 S HA -0.066 4.405 4.470 0.003 0.000 0.228 105 S C 2.188 176.825 174.600 0.062 0.000 1.027 105 S CA 0.783 59.014 58.200 0.051 0.000 0.991 105 S CB -0.198 63.038 63.200 0.061 0.000 0.823 105 S HN 0.189 nan 8.310 nan 0.000 0.469 106 V N 1.774 121.725 119.914 0.060 0.000 2.379 106 V HA -0.079 4.042 4.120 0.003 0.000 0.245 106 V C 2.469 178.594 176.094 0.051 0.000 1.044 106 V CA 1.625 63.962 62.300 0.062 0.000 1.036 106 V CB -0.563 31.295 31.823 0.057 0.000 0.664 106 V HN 0.274 nan 8.190 nan 0.000 0.453 107 R N 1.431 121.957 120.500 0.042 0.000 2.105 107 R HA -0.109 4.233 4.340 0.003 0.000 0.239 107 R C 2.095 178.423 176.300 0.046 0.000 1.135 107 R CA 1.882 58.005 56.100 0.038 0.000 0.967 107 R CB -0.985 29.333 30.300 0.030 0.000 0.861 107 R HN 0.440 nan 8.270 nan 0.000 0.442 108 A N -0.432 122.418 122.820 0.049 0.000 1.940 108 A HA -0.185 4.136 4.320 0.003 0.000 0.219 108 A C 2.489 180.117 177.584 0.073 0.000 1.176 108 A CA 1.710 53.780 52.037 0.054 0.000 0.631 108 A CB -1.011 18.019 19.000 0.050 0.000 0.814 108 A HN 0.555 nan 8.150 nan 0.000 0.446 109 C N -0.984 118.365 119.300 0.081 0.000 2.476 109 C HA 0.048 4.509 4.460 0.003 0.000 0.278 109 C C 2.593 177.663 174.990 0.133 0.000 1.274 109 C CA 0.775 59.861 59.018 0.113 0.000 1.713 109 C CB -1.492 26.312 27.740 0.107 0.000 2.039 109 C HN 0.627 nan 8.230 nan 0.000 0.484 110 L N 1.492 122.766 121.223 0.086 0.000 2.079 110 L HA -0.172 4.170 4.340 0.003 0.000 0.210 110 L C 2.337 179.242 176.870 0.058 0.000 1.081 110 L CA 1.344 56.220 54.840 0.061 0.000 0.752 110 L CB -0.750 41.326 42.059 0.029 0.000 0.896 110 L HN 0.426 nan 8.230 nan 0.000 0.433 111 N N -0.280 118.456 118.700 0.060 0.000 2.120 111 N HA -0.133 4.609 4.740 0.003 0.000 0.188 111 N C 1.897 177.449 175.510 0.070 0.000 1.024 111 N CA 1.240 54.321 53.050 0.051 0.000 0.852 111 N CB -0.459 38.056 38.487 0.047 0.000 1.003 111 N HN 0.113 nan 8.380 nan 0.000 0.424 112 V N 1.578 121.563 119.914 0.118 0.000 2.358 112 V HA -0.155 3.967 4.120 0.003 0.000 0.246 112 V C 2.419 178.615 176.094 0.170 0.000 1.047 112 V CA 1.682 64.085 62.300 0.171 0.000 1.035 112 V CB -0.989 30.976 31.823 0.237 0.000 0.658 112 V HN 0.280 nan 8.190 nan 0.000 0.452 113 A N -0.340 122.586 122.820 0.176 0.000 1.908 113 A HA -0.264 4.057 4.320 0.003 0.000 0.218 113 A C 2.176 179.681 177.584 -0.131 0.000 1.181 113 A CA 2.012 53.999 52.037 -0.082 0.000 0.627 113 A CB -0.465 18.528 19.000 -0.012 0.000 0.818 113 A HN 0.627 nan 8.150 nan 0.000 0.445 114 E N -0.309 119.865 120.200 -0.044 0.000 2.031 114 E HA -0.216 4.136 4.350 0.003 0.000 0.193 114 E C 2.024 178.595 176.600 -0.048 0.000 0.994 114 E CA 1.450 57.821 56.400 -0.048 0.000 0.800 114 E CB -0.232 29.458 29.700 -0.018 0.000 0.752 114 E HN 0.743 nan 8.360 nan 0.000 0.447 115 E N 0.167 120.357 120.200 -0.017 0.000 2.130 115 E HA -0.190 4.162 4.350 0.003 0.000 0.196 115 E C 1.733 178.315 176.600 -0.030 0.000 0.998 115 E CA 1.222 57.618 56.400 -0.007 0.000 0.806 115 E CB -0.062 29.654 29.700 0.027 0.000 0.738 115 E HN 0.308 nan 8.360 nan 0.000 0.459 116 M N -0.833 118.725 119.600 -0.069 0.000 2.371 116 M HA 0.202 4.683 4.480 0.003 0.000 0.246 116 M C 0.786 176.971 176.300 -0.192 0.000 1.103 116 M CA 0.348 55.582 55.300 -0.110 0.000 1.010 116 M CB 1.068 33.619 32.600 -0.081 0.000 1.457 116 M HN 0.209 nan 8.290 nan 0.000 0.486 117 G N 2.192 110.880 108.800 -0.186 0.000 2.225 117 G HA2 -0.206 3.755 3.960 0.003 0.000 0.264 117 G HA3 -0.206 3.755 3.960 0.003 0.000 0.264 117 G C -0.079 174.665 174.900 -0.260 0.000 1.060 117 G CA 0.008 45.002 45.100 -0.176 0.000 0.833 117 G HN 0.361 nan 8.290 nan 0.000 0.498 118 R N -0.511 119.738 120.500 -0.420 0.000 3.084 118 R HA 0.755 5.097 4.340 0.003 0.000 0.234 118 R C 0.045 176.146 176.300 -0.332 0.000 1.433 118 R CA -0.731 55.053 56.100 -0.526 0.000 1.053 118 R CB 0.673 30.178 30.300 -1.325 0.000 1.449 118 R HN 0.451 nan 8.270 nan 0.000 0.505 119 E N 0.200 120.288 120.200 -0.186 0.000 2.277 119 E HA 0.493 4.845 4.350 0.003 0.000 0.266 119 E C -0.937 175.749 176.600 0.143 0.000 0.901 119 E CA -1.011 55.370 56.400 -0.032 0.000 0.782 119 E CB 2.811 32.501 29.700 -0.017 0.000 1.228 119 E HN 0.024 nan 8.360 nan 0.000 0.424 120 V N 2.453 122.407 119.914 0.067 0.000 2.459 120 V HA 0.365 4.487 4.120 0.003 0.000 0.295 120 V C -1.039 175.054 176.094 -0.001 0.000 1.029 120 V CA -0.608 61.768 62.300 0.128 0.000 0.874 120 V CB 0.818 32.682 31.823 0.068 0.000 0.985 120 V HN 0.499 nan 8.190 nan 0.000 0.438 121 F N 4.582 124.521 119.950 -0.018 0.000 2.427 121 F HA 0.558 5.086 4.527 0.002 0.000 0.346 121 F C -0.094 175.646 175.800 -0.099 0.000 1.120 121 F CA -0.681 57.281 58.000 -0.063 0.000 1.033 121 F CB 1.680 40.671 39.000 -0.014 0.000 1.126 121 F HN 0.280 nan 8.300 nan 0.000 0.462 122 L N 5.653 126.824 121.223 -0.087 0.000 2.264 122 L HA 0.480 4.821 4.340 0.003 0.000 0.289 122 L C -0.927 175.989 176.870 0.077 0.000 1.044 122 L CA -0.614 54.199 54.840 -0.044 0.000 0.807 122 L CB 0.699 42.651 42.059 -0.178 0.000 1.192 122 L HN 0.530 nan 8.230 nan 0.000 0.425 123 L N 5.249 126.516 121.223 0.072 0.000 2.319 123 L HA 0.420 4.762 4.340 0.003 0.000 0.280 123 L C 0.974 177.934 176.870 0.150 0.000 1.099 123 L CA 0.930 55.807 54.840 0.063 0.000 0.828 123 L CB 1.024 43.005 42.059 -0.131 0.000 1.150 123 L HN 0.932 nan 8.230 nan 0.000 0.442 124 T N 0.817 115.479 114.554 0.179 0.000 3.480 124 T HA 0.214 4.565 4.350 0.003 0.000 0.229 124 T C 0.462 175.276 174.700 0.190 0.000 0.944 124 T CA -0.022 62.202 62.100 0.207 0.000 1.388 124 T CB -0.326 68.659 68.868 0.194 0.000 1.180 124 T HN 0.570 nan 8.240 nan 0.000 0.414 125 E N 0.422 120.703 120.200 0.135 0.000 2.191 125 E HA 0.512 4.864 4.350 0.003 0.000 0.278 125 E C -0.806 175.853 176.600 0.098 0.000 0.972 125 E CA -0.604 55.860 56.400 0.107 0.000 0.804 125 E CB 1.286 31.021 29.700 0.058 0.000 1.110 125 E HN 0.385 nan 8.360 nan 0.000 0.394 126 M N 1.763 121.428 119.600 0.109 0.000 2.368 126 M HA 0.121 4.603 4.480 0.003 0.000 0.311 126 M C 1.209 177.560 176.300 0.085 0.000 1.168 126 M CA -0.200 55.190 55.300 0.149 0.000 1.044 126 M CB 1.469 34.262 32.600 0.321 0.000 1.506 126 M HN 0.676 nan 8.290 nan 0.000 0.475 127 S N -1.173 114.615 115.700 0.146 0.000 2.503 127 S HA 0.017 4.489 4.470 0.003 0.000 0.217 127 S C 0.596 175.235 174.600 0.065 0.000 0.999 127 S CA -0.203 58.045 58.200 0.080 0.000 0.914 127 S CB -0.399 62.848 63.200 0.079 0.000 0.782 127 S HN 0.771 nan 8.310 nan 0.000 0.520 128 H N 0.966 120.042 119.070 0.010 0.000 2.544 128 H HA 0.432 4.990 4.556 0.003 0.000 0.365 128 H C -2.326 172.998 175.328 -0.006 0.000 1.268 128 H CA -1.827 54.223 56.048 0.004 0.000 1.400 128 H CB -0.539 29.229 29.762 0.011 0.000 1.538 128 H HN -0.091 nan 8.280 nan 0.000 0.597 129 P HA -0.093 nan 4.420 nan 0.000 0.215 129 P C 1.695 178.850 177.300 -0.240 0.000 1.153 129 P CA 2.317 65.333 63.100 -0.141 0.000 0.853 129 P CB -0.387 31.289 31.700 -0.041 0.000 0.788 130 G N -0.206 108.453 108.800 -0.236 0.000 2.498 130 G HA2 -0.180 3.782 3.960 0.003 0.000 0.219 130 G HA3 -0.180 3.782 3.960 0.003 0.000 0.219 130 G C 1.544 176.250 174.900 -0.323 0.000 1.119 130 G CA 0.657 45.654 45.100 -0.172 0.000 0.766 130 G HN 0.329 nan 8.290 nan 0.000 0.552 131 A N 0.817 123.218 122.820 -0.699 0.000 2.070 131 A HA 0.000 4.322 4.320 0.003 0.000 0.220 131 A C 2.051 179.498 177.584 -0.229 0.000 1.159 131 A CA 1.563 53.358 52.037 -0.403 0.000 0.656 131 A CB -0.247 18.515 19.000 -0.396 0.000 0.800 131 A HN 0.481 nan 8.150 nan 0.000 0.453 132 E N -0.710 119.348 120.200 -0.237 0.000 2.347 132 E HA -0.089 4.263 4.350 0.003 0.000 0.196 132 E C 1.840 178.301 176.600 -0.232 0.000 1.008 132 E CA 0.783 57.075 56.400 -0.181 0.000 0.852 132 E CB -0.206 29.401 29.700 -0.156 0.000 0.783 132 E HN 0.701 nan 8.360 nan 0.000 0.505 133 M N -0.799 118.592 119.600 -0.348 0.000 2.123 133 M HA -0.073 4.409 4.480 0.003 0.000 0.263 133 M C 1.175 176.972 176.300 -0.837 0.000 1.069 133 M CA 1.770 56.667 55.300 -0.672 0.000 1.133 133 M CB 0.061 32.099 32.600 -0.937 0.000 1.356 133 M HN 0.126 nan 8.290 nan 0.000 0.415 134 F N -1.988 117.932 119.950 -0.050 0.000 2.658 134 F HA 0.248 4.777 4.527 0.003 0.000 0.293 134 F C 1.830 177.636 175.800 0.010 0.000 0.986 134 F CA -0.307 57.687 58.000 -0.010 0.000 1.182 134 F CB 0.076 39.030 39.000 -0.076 0.000 0.965 134 F HN -0.127 nan 8.300 nan 0.000 0.659 135 I N 0.595 121.186 120.570 0.034 0.000 2.286 135 I HA -0.253 3.919 4.170 0.003 0.000 0.245 135 I C 2.557 178.760 176.117 0.144 0.000 1.104 135 I CA 1.424 62.755 61.300 0.052 0.000 1.397 135 I CB -0.330 37.654 38.000 -0.027 0.000 1.072 135 I HN 0.227 nan 8.210 nan 0.000 0.417 136 Q N 1.082 120.913 119.800 0.052 0.000 2.096 136 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 136 Q C 2.201 178.242 176.000 0.068 0.000 0.982 136 Q CA 2.011 57.836 55.803 0.038 0.000 0.850 136 Q CB -0.350 28.375 28.738 -0.022 0.000 0.901 136 Q HN 0.551 nan 8.270 nan 0.000 0.422 137 G N -0.440 108.410 108.800 0.084 0.000 2.470 137 G HA2 -0.145 3.816 3.960 0.003 0.000 0.220 137 G HA3 -0.145 3.816 3.960 0.003 0.000 0.220 137 G C 1.124 176.097 174.900 0.121 0.000 1.121 137 G CA 0.747 45.902 45.100 0.091 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.553 138 A N -0.126 122.811 122.820 0.195 0.000 2.390 138 A HA 0.718 5.040 4.320 0.003 0.000 0.232 138 A C 2.373 180.049 177.584 0.154 0.000 1.233 138 A CA 1.142 53.282 52.037 0.173 0.000 0.907 138 A CB -0.005 19.148 19.000 0.254 0.000 0.967 138 A HN 0.464 nan 8.150 nan 0.000 0.512 139 A N 0.712 123.622 122.820 0.151 0.000 1.933 139 A HA -0.155 4.166 4.320 0.003 0.000 0.218 139 A C 1.643 179.279 177.584 0.085 0.000 1.175 139 A CA 1.911 54.027 52.037 0.132 0.000 0.628 139 A CB -0.420 18.642 19.000 0.104 0.000 0.814 139 A HN 0.387 nan 8.150 nan 0.000 0.444 140 D N -0.613 119.819 120.400 0.052 0.000 2.117 140 D HA -0.148 4.494 4.640 0.003 0.000 0.197 140 D C 1.891 178.211 176.300 0.032 0.000 0.987 140 D CA 1.493 55.508 54.000 0.025 0.000 0.829 140 D CB -0.322 40.482 40.800 0.008 0.000 0.961 140 D HN 0.709 nan 8.370 nan 0.000 0.460 141 E N 0.055 120.278 120.200 0.039 0.000 2.106 141 E HA -0.111 4.240 4.350 0.003 0.000 0.192 141 E C 2.239 178.869 176.600 0.050 0.000 0.984 141 E CA 0.417 56.836 56.400 0.032 0.000 0.806 141 E CB -0.040 29.671 29.700 0.017 0.000 0.750 141 E HN 0.233 nan 8.360 nan 0.000 0.458 142 I N 0.863 121.479 120.570 0.077 0.000 2.264 142 I HA -0.284 3.887 4.170 0.003 0.000 0.248 142 I C 2.500 178.699 176.117 0.137 0.000 1.111 142 I CA 1.060 62.426 61.300 0.110 0.000 1.382 142 I CB -0.267 37.834 38.000 0.168 0.000 1.060 142 I HN 0.176 nan 8.210 nan 0.000 0.418 143 A N 0.901 123.793 122.820 0.121 0.000 1.898 143 A HA -0.183 4.138 4.320 0.003 0.000 0.216 143 A C 2.377 180.016 177.584 0.093 0.000 1.181 143 A CA 1.339 53.448 52.037 0.120 0.000 0.620 143 A CB -0.502 18.500 19.000 0.004 0.000 0.819 143 A HN 0.325 nan 8.150 nan 0.000 0.442 144 R N -1.032 119.499 120.500 0.052 0.000 2.081 144 R HA -0.098 4.244 4.340 0.003 0.000 0.235 144 R C 2.342 178.682 176.300 0.066 0.000 1.131 144 R CA 1.550 57.674 56.100 0.040 0.000 0.960 144 R CB -0.514 29.800 30.300 0.022 0.000 0.856 144 R HN 0.687 nan 8.270 nan 0.000 0.436 145 M N 0.736 120.379 119.600 0.072 0.000 2.108 145 M HA -0.121 4.360 4.480 0.003 0.000 0.261 145 M C 2.094 178.453 176.300 0.097 0.000 1.066 145 M CA 2.211 57.552 55.300 0.068 0.000 1.107 145 M CB -0.446 32.188 32.600 0.058 0.000 1.356 145 M HN 0.257 nan 8.290 nan 0.000 0.406 146 G N -0.122 108.774 108.800 0.159 0.000 2.446 146 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 146 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 146 G C 1.334 176.363 174.900 0.215 0.000 1.168 146 G CA 1.204 46.431 45.100 0.210 0.000 0.771 146 G HN 0.417 nan 8.290 nan 0.000 0.551 147 V N 1.162 121.203 119.914 0.211 0.000 2.343 147 V HA -0.185 3.936 4.120 0.003 0.000 0.247 147 V C 2.475 178.623 176.094 0.090 0.000 1.051 147 V CA 2.353 64.742 62.300 0.149 0.000 1.036 147 V CB -0.492 31.375 31.823 0.072 0.000 0.654 147 V HN 0.449 nan 8.190 nan 0.000 0.451 148 D N -0.040 120.402 120.400 0.070 0.000 2.149 148 D HA -0.159 4.482 4.640 0.003 0.000 0.198 148 D C 1.844 178.169 176.300 0.043 0.000 0.990 148 D CA 1.253 55.280 54.000 0.046 0.000 0.839 148 D CB -0.160 40.663 40.800 0.037 0.000 0.948 148 D HN 0.414 nan 8.370 nan 0.000 0.460 149 L N -1.132 120.121 121.223 0.050 0.000 2.552 149 L HA 0.198 4.540 4.340 0.003 0.000 0.227 149 L C 1.644 178.531 176.870 0.029 0.000 1.146 149 L CA 0.530 55.391 54.840 0.036 0.000 0.858 149 L CB -0.136 41.942 42.059 0.033 0.000 0.969 149 L HN 0.329 nan 8.230 nan 0.000 0.451 150 G N -0.119 108.706 108.800 0.042 0.000 2.141 150 G HA2 -0.242 3.719 3.960 0.003 0.000 0.242 150 G HA3 -0.242 3.719 3.960 0.003 0.000 0.242 150 G C 0.258 175.168 174.900 0.017 0.000 0.982 150 G CA -0.003 45.116 45.100 0.032 0.000 0.662 150 G HN 0.082 nan 8.290 nan 0.000 0.527 151 V N 0.762 120.683 119.914 0.012 0.000 2.673 151 V HA 0.282 4.404 4.120 0.003 0.000 0.303 151 V C 1.260 177.328 176.094 -0.043 0.000 1.046 151 V CA 0.717 62.953 62.300 -0.107 0.000 1.126 151 V CB 1.429 33.093 31.823 -0.266 0.000 0.934 151 V HN 0.258 nan 8.190 nan 0.000 0.487 152 K N 2.386 122.709 120.400 -0.129 0.000 2.402 152 K HA 0.303 4.625 4.320 0.003 0.000 0.204 152 K C -0.086 176.501 176.600 -0.021 0.000 1.056 152 K CA 0.033 56.330 56.287 0.017 0.000 1.069 152 K CB 0.409 32.898 32.500 -0.017 0.000 0.888 152 K HN 0.578 nan 8.250 nan 0.000 0.546 153 N N 0.471 118.944 118.700 -0.379 0.000 2.295 153 N HA 0.325 5.066 4.740 0.003 0.000 0.293 153 N C -1.203 173.973 175.510 -0.556 0.000 1.040 153 N CA -0.357 52.411 53.050 -0.471 0.000 0.840 153 N CB 1.639 39.382 38.487 -1.241 0.000 1.468 153 N HN -0.147 nan 8.380 nan 0.000 0.478 154 Y N -0.507 119.789 120.300 -0.008 0.000 2.609 154 Y HA 0.559 5.111 4.550 0.003 0.000 0.342 154 Y C -0.246 175.761 175.900 0.178 0.000 1.058 154 Y CA -0.860 57.298 58.100 0.097 0.000 1.055 154 Y CB 1.791 40.278 38.460 0.045 0.000 1.292 154 Y HN 0.081 nan 8.280 nan 0.000 0.476 155 V N 1.150 121.239 119.914 0.291 0.000 2.588 155 V HA 0.935 5.057 4.120 0.003 0.000 0.304 155 V C -0.152 176.023 176.094 0.135 0.000 1.042 155 V CA -0.580 61.825 62.300 0.174 0.000 0.877 155 V CB 1.514 33.402 31.823 0.108 0.000 0.996 155 V HN 0.943 nan 8.190 nan 0.000 0.425 156 G N 3.806 112.659 108.800 0.088 0.000 2.694 156 G HA2 0.796 4.757 3.960 0.003 0.000 0.290 156 G HA3 0.796 4.757 3.960 0.003 0.000 0.290 156 G C -3.318 171.607 174.900 0.043 0.000 1.386 156 G CA -1.506 43.632 45.100 0.064 0.000 0.872 156 G HN 0.493 nan 8.290 nan 0.000 0.475 157 P HA 0.184 nan 4.420 nan 0.000 0.287 157 P C 0.634 177.949 177.300 0.024 0.000 1.294 157 P CA -0.069 63.046 63.100 0.026 0.000 0.776 157 P CB 2.079 33.789 31.700 0.017 0.000 0.889 158 S N 3.060 118.777 115.700 0.029 0.000 2.423 158 S HA -0.102 4.370 4.470 0.003 0.000 0.231 158 S C 1.615 176.232 174.600 0.028 0.000 1.014 158 S CA 1.952 60.173 58.200 0.035 0.000 0.965 158 S CB -1.020 62.196 63.200 0.026 0.000 0.785 158 S HN 0.606 nan 8.310 nan 0.000 0.495 159 T N -0.526 114.038 114.554 0.017 0.000 3.051 159 T HA 0.132 4.483 4.350 0.003 0.000 0.269 159 T C 0.815 175.514 174.700 -0.002 0.000 1.127 159 T CA 0.340 62.444 62.100 0.007 0.000 1.107 159 T CB -0.276 68.594 68.868 0.003 0.000 0.898 159 T HN 0.345 nan 8.240 nan 0.000 0.517 160 R N 1.051 121.548 120.500 -0.006 0.000 2.639 160 R HA 0.273 4.614 4.340 0.003 0.000 0.273 160 R C -2.587 173.692 176.300 -0.036 0.000 1.732 160 R CA -1.682 54.404 56.100 -0.024 0.000 1.586 160 R CB 1.447 31.723 30.300 -0.039 0.000 1.263 160 R HN 0.145 nan 8.270 nan 0.000 0.615 161 P HA -0.234 nan 4.420 nan 0.000 0.219 161 P C 1.290 178.456 177.300 -0.224 0.000 1.146 161 P CA 1.050 64.142 63.100 -0.013 0.000 0.808 161 P CB 0.341 32.136 31.700 0.157 0.000 0.779 162 E N 0.165 120.272 120.200 -0.154 0.000 2.150 162 E HA -0.184 4.168 4.350 0.003 0.000 0.193 162 E C 1.692 178.152 176.600 -0.233 0.000 0.985 162 E CA 1.195 57.471 56.400 -0.206 0.000 0.814 162 E CB -0.658 28.979 29.700 -0.106 0.000 0.752 162 E HN 0.153 nan 8.360 nan 0.000 0.466 163 R N 0.287 120.689 120.500 -0.164 0.000 2.090 163 R HA 0.045 4.386 4.340 0.003 0.000 0.228 163 R C 2.466 178.662 176.300 -0.174 0.000 1.110 163 R CA 0.553 56.573 56.100 -0.134 0.000 0.973 163 R CB -0.970 29.284 30.300 -0.077 0.000 0.869 163 R HN 0.236 nan 8.270 nan 0.000 0.440 164 L N 0.917 122.015 121.223 -0.208 0.000 2.093 164 L HA -0.076 4.265 4.340 0.003 0.000 0.208 164 L C 2.413 179.049 176.870 -0.390 0.000 1.085 164 L CA 1.650 56.371 54.840 -0.197 0.000 0.755 164 L CB -0.693 41.316 42.059 -0.083 0.000 0.904 164 L HN 0.093 nan 8.230 nan 0.000 0.435 165 S N -0.848 114.361 115.700 -0.818 0.000 2.356 165 S HA -0.244 4.227 4.470 0.003 0.000 0.223 165 S C 2.286 176.663 174.600 -0.372 0.000 1.032 165 S CA 1.342 58.960 58.200 -0.970 0.000 1.005 165 S CB -0.304 62.187 63.200 -1.183 0.000 0.867 165 S HN 0.466 nan 8.310 nan 0.000 0.449 166 R N 0.937 121.271 120.500 -0.276 0.000 2.081 166 R HA 0.024 4.365 4.340 0.003 0.000 0.235 166 R C 2.162 178.384 176.300 -0.130 0.000 1.131 166 R CA 1.667 57.672 56.100 -0.157 0.000 0.960 166 R CB -1.254 28.973 30.300 -0.122 0.000 0.856 166 R HN 0.488 nan 8.270 nan 0.000 0.436 167 L N 0.608 121.749 121.223 -0.136 0.000 2.017 167 L HA -0.065 4.277 4.340 0.003 0.000 0.208 167 L C 2.294 179.078 176.870 -0.143 0.000 1.073 167 L CA 2.129 56.897 54.840 -0.121 0.000 0.745 167 L CB -0.763 41.243 42.059 -0.088 0.000 0.894 167 L HN 0.187 nan 8.230 nan 0.000 0.432 168 R N 0.301 120.735 120.500 -0.110 0.000 2.096 168 R HA -0.214 4.128 4.340 0.003 0.000 0.235 168 R C 2.263 178.525 176.300 -0.063 0.000 1.127 168 R CA 2.029 58.093 56.100 -0.060 0.000 0.968 168 R CB -0.743 29.589 30.300 0.053 0.000 0.861 168 R HN 0.670 nan 8.270 nan 0.000 0.440 169 E N -0.224 119.935 120.200 -0.068 0.000 2.077 169 E HA -0.182 4.170 4.350 0.003 0.000 0.193 169 E C 1.841 178.402 176.600 -0.064 0.000 0.989 169 E CA 1.686 58.055 56.400 -0.051 0.000 0.800 169 E CB -0.122 29.545 29.700 -0.054 0.000 0.746 169 E HN 0.499 nan 8.360 nan 0.000 0.452 170 I N 1.347 121.861 120.570 -0.093 0.000 2.286 170 I HA -0.200 3.971 4.170 0.003 0.000 0.245 170 I C 2.526 178.563 176.117 -0.133 0.000 1.104 170 I CA 0.852 62.093 61.300 -0.097 0.000 1.397 170 I CB -0.227 37.712 38.000 -0.102 0.000 1.072 170 I HN 0.288 nan 8.210 nan 0.000 0.417 171 I N -1.104 119.333 120.570 -0.222 0.000 3.251 171 I HA 0.320 4.491 4.170 0.003 0.000 0.277 171 I C 1.064 177.105 176.117 -0.127 0.000 1.268 171 I CA 0.401 61.529 61.300 -0.287 0.000 1.449 171 I CB -0.811 36.784 38.000 -0.674 0.000 1.083 171 I HN 0.242 nan 8.210 nan 0.000 0.464 172 G N 1.720 110.473 108.800 -0.077 0.000 2.795 172 G HA2 -0.204 3.758 3.960 0.003 0.000 0.664 172 G HA3 -0.204 3.758 3.960 0.003 0.000 0.664 172 G C 0.016 174.917 174.900 0.001 0.000 1.381 172 G CA -0.006 45.079 45.100 -0.024 0.000 0.853 172 G HN 0.302 nan 8.290 nan 0.000 0.545 173 Q N 0.177 119.990 119.800 0.021 0.000 2.389 173 Q HA 0.007 4.349 4.340 0.003 0.000 0.204 173 Q C 2.099 178.133 176.000 0.058 0.000 0.944 173 Q CA 1.690 57.517 55.803 0.040 0.000 0.908 173 Q CB 0.037 28.797 28.738 0.037 0.000 1.002 173 Q HN 0.879 nan 8.270 nan 0.000 0.493 174 D N -0.362 120.070 120.400 0.053 0.000 2.289 174 D HA -0.018 4.623 4.640 0.003 0.000 0.207 174 D C 0.327 176.687 176.300 0.100 0.000 0.966 174 D CA 0.107 54.146 54.000 0.065 0.000 0.868 174 D CB 0.113 40.941 40.800 0.047 0.000 0.943 174 D HN -0.182 nan 8.370 nan 0.000 0.514 175 S N 0.006 115.772 115.700 0.110 0.000 2.585 175 S HA 0.260 4.732 4.470 0.003 0.000 0.273 175 S C -0.478 174.270 174.600 0.247 0.000 1.339 175 S CA -0.606 57.704 58.200 0.183 0.000 1.028 175 S CB 0.637 63.943 63.200 0.176 0.000 0.906 175 S HN 0.217 nan 8.310 nan 0.000 0.528 176 F N 2.659 122.666 119.950 0.094 0.000 2.408 176 F HA 0.647 5.175 4.527 0.002 0.000 0.344 176 F C -0.755 175.147 175.800 0.169 0.000 1.112 176 F CA -1.256 56.798 58.000 0.091 0.000 1.096 176 F CB 0.847 39.863 39.000 0.026 0.000 1.129 176 F HN 0.318 nan 8.300 nan 0.000 0.486 177 L N 8.777 129.810 121.223 -0.316 0.000 2.406 177 L HA 0.590 4.932 4.340 0.003 0.000 0.272 177 L C -1.174 175.512 176.870 -0.307 0.000 0.980 177 L CA -0.651 54.104 54.840 -0.142 0.000 0.831 177 L CB 1.330 43.378 42.059 -0.018 0.000 1.253 177 L HN 0.586 nan 8.230 nan 0.000 0.406 178 I N 0.913 121.397 120.570 -0.143 0.000 2.750 178 I HA 0.854 5.025 4.170 0.003 0.000 0.308 178 I C -0.601 175.495 176.117 -0.035 0.000 1.016 178 I CA -0.568 60.649 61.300 -0.139 0.000 1.098 178 I CB 2.185 40.113 38.000 -0.120 0.000 1.279 178 I HN 0.632 nan 8.210 nan 0.000 0.454 179 S N 5.114 120.794 115.700 -0.034 0.000 2.720 179 S HA 0.610 5.082 4.470 0.003 0.000 0.278 179 S C -2.858 171.740 174.600 -0.002 0.000 1.172 179 S CA -0.989 57.211 58.200 -0.001 0.000 1.019 179 S CB 1.714 64.924 63.200 0.016 0.000 1.049 179 S HN 0.665 nan 8.310 nan 0.000 0.483 180 P HA 0.615 nan 4.420 nan 0.000 0.283 180 P C 0.487 177.797 177.300 0.016 0.000 1.271 180 P CA 0.037 63.140 63.100 0.004 0.000 0.841 180 P CB 1.317 33.019 31.700 0.002 0.000 1.122 181 G N -0.982 107.826 108.800 0.012 0.000 2.154 181 G HA2 -0.129 3.832 3.960 0.003 0.000 0.186 181 G HA3 -0.129 3.832 3.960 0.003 0.000 0.186 181 G C -0.344 174.558 174.900 0.004 0.000 1.000 181 G CA -0.305 44.804 45.100 0.015 0.000 0.664 181 G HN 0.477 nan 8.290 nan 0.000 0.513 182 V N 0.788 120.699 119.914 -0.004 0.000 2.498 182 V HA 0.691 4.813 4.120 0.003 0.000 0.279 182 V C 1.511 177.590 176.094 -0.026 0.000 1.048 182 V CA 1.345 63.638 62.300 -0.011 0.000 0.967 182 V CB 0.623 32.439 31.823 -0.012 0.000 0.988 182 V HN 1.953 nan 8.190 nan 0.000 0.473 183 G N 4.836 113.619 108.800 -0.028 0.000 3.076 183 G HA2 -0.182 3.780 3.960 0.003 0.000 0.256 183 G HA3 -0.182 3.780 3.960 0.003 0.000 0.256 183 G C 1.144 176.019 174.900 -0.041 0.000 1.589 183 G CA 0.306 45.381 45.100 -0.042 0.000 1.044 183 G HN 1.327 nan 8.290 nan 0.000 0.563 184 A N -0.112 122.674 122.820 -0.056 0.000 1.917 184 A HA -0.073 4.249 4.320 0.003 0.000 0.219 184 A C 2.222 179.790 177.584 -0.027 0.000 1.182 184 A CA 2.674 54.680 52.037 -0.051 0.000 0.633 184 A CB -0.622 18.333 19.000 -0.074 0.000 0.819 184 A HN 0.795 nan 8.150 nan 0.000 0.448 185 Q N -2.129 117.662 119.800 -0.016 0.000 2.444 185 Q HA 0.272 4.613 4.340 0.003 0.000 0.206 185 Q C 1.227 177.227 176.000 -0.000 0.000 0.948 185 Q CA 0.454 56.258 55.803 0.001 0.000 0.946 185 Q CB 0.187 28.935 28.738 0.016 0.000 1.027 185 Q HN 0.915 nan 8.270 nan 0.000 0.513 186 G N -0.002 108.793 108.800 -0.008 0.000 2.231 186 G HA2 -0.198 3.763 3.960 0.003 0.000 0.206 186 G HA3 -0.198 3.763 3.960 0.003 0.000 0.206 186 G C 0.406 175.304 174.900 -0.003 0.000 0.996 186 G CA -0.498 44.599 45.100 -0.006 0.000 0.645 186 G HN 0.513 nan 8.290 nan 0.000 0.498 187 G N -0.019 108.781 108.800 -0.000 0.000 2.569 187 G HA2 0.458 4.419 3.960 0.003 0.000 0.249 187 G HA3 0.458 4.419 3.960 0.003 0.000 0.249 187 G C -0.592 174.308 174.900 0.000 0.000 1.216 187 G CA 0.666 45.769 45.100 0.005 0.000 0.845 187 G HN 0.416 nan 8.290 nan 0.000 0.568 188 D N 0.886 121.290 120.400 0.007 0.000 2.217 188 D HA 0.434 5.076 4.640 0.003 0.000 0.243 188 D C -1.442 174.857 176.300 -0.001 0.000 1.054 188 D CA -1.856 52.144 54.000 -0.000 0.000 0.838 188 D CB 2.339 43.141 40.800 0.003 0.000 1.162 188 D HN 0.009 nan 8.370 nan 0.000 0.472 189 P HA -0.051 nan 4.420 nan 0.000 0.214 189 P C 1.310 178.599 177.300 -0.018 0.000 1.163 189 P CA 1.307 64.399 63.100 -0.014 0.000 0.883 189 P CB 0.117 31.804 31.700 -0.022 0.000 0.788 190 G N -0.026 108.760 108.800 -0.024 0.000 2.421 190 G HA2 -0.235 3.726 3.960 0.003 0.000 0.216 190 G HA3 -0.235 3.726 3.960 0.003 0.000 0.216 190 G C 1.522 176.392 174.900 -0.050 0.000 1.171 190 G CA 0.625 45.703 45.100 -0.037 0.000 0.775 190 G HN 0.196 nan 8.290 nan 0.000 0.543 191 E N 0.395 120.580 120.200 -0.026 0.000 2.110 191 E HA -0.085 4.266 4.350 0.003 0.000 0.193 191 E C 2.743 179.347 176.600 0.007 0.000 0.988 191 E CA 1.320 57.712 56.400 -0.015 0.000 0.804 191 E CB -0.604 29.118 29.700 0.037 0.000 0.745 191 E HN 0.346 nan 8.360 nan 0.000 0.458 192 T N 1.567 116.140 114.554 0.031 0.000 2.857 192 T HA -0.018 4.334 4.350 0.003 0.000 0.266 192 T C 1.931 176.646 174.700 0.025 0.000 1.048 192 T CA 0.492 62.638 62.100 0.078 0.000 1.139 192 T CB -0.081 68.817 68.868 0.049 0.000 0.874 192 T HN 0.096 nan 8.240 nan 0.000 0.455 193 L N 0.679 121.878 121.223 -0.040 0.000 2.622 193 L HA 0.087 4.429 4.340 0.003 0.000 0.233 193 L C 2.491 179.259 176.870 -0.169 0.000 1.156 193 L CA 0.514 55.313 54.840 -0.069 0.000 0.866 193 L CB -0.355 41.674 42.059 -0.049 0.000 0.980 193 L HN 0.165 nan 8.230 nan 0.000 0.448 194 R N -0.697 119.604 120.500 -0.332 0.000 2.148 194 R HA -0.064 4.278 4.340 0.003 0.000 0.223 194 R C 1.420 177.218 176.300 -0.838 0.000 1.088 194 R CA 1.320 57.026 56.100 -0.657 0.000 0.985 194 R CB 0.019 29.702 30.300 -1.027 0.000 0.880 194 R HN 0.326 nan 8.270 nan 0.000 0.451 195 F N -0.904 119.037 119.950 -0.014 0.000 2.619 195 F HA 0.361 4.890 4.527 0.002 0.000 0.281 195 F C 0.968 176.750 175.800 -0.029 0.000 1.065 195 F CA -0.606 57.382 58.000 -0.020 0.000 1.304 195 F CB 0.158 39.145 39.000 -0.022 0.000 1.059 195 F HN -0.144 nan 8.300 nan 0.000 0.648 196 A N 0.539 123.429 122.820 0.118 0.000 2.293 196 A HA 0.271 4.593 4.320 0.003 0.000 0.302 196 A C 0.611 178.178 177.584 -0.029 0.000 1.119 196 A CA -0.373 51.678 52.037 0.023 0.000 0.823 196 A CB 0.265 19.268 19.000 0.005 0.000 1.097 196 A HN 0.222 nan 8.150 nan 0.000 0.491 197 D N 0.238 120.577 120.400 -0.102 0.000 2.194 197 D HA 0.217 4.858 4.640 0.003 0.000 0.204 197 D C 0.669 176.949 176.300 -0.034 0.000 0.964 197 D CA 1.770 55.738 54.000 -0.053 0.000 0.846 197 D CB 0.258 41.031 40.800 -0.045 0.000 0.962 197 D HN 0.662 nan 8.370 nan 0.000 0.490 198 A N 0.540 123.284 122.820 -0.126 0.000 2.572 198 A HA 0.607 4.929 4.320 0.003 0.000 0.295 198 A C -0.829 176.728 177.584 -0.045 0.000 1.072 198 A CA -0.806 51.211 52.037 -0.033 0.000 0.691 198 A CB 1.324 20.350 19.000 0.042 0.000 1.291 198 A HN 0.107 nan 8.150 nan 0.000 0.404 199 I N -0.728 119.836 120.570 -0.011 0.000 2.460 199 I HA 0.720 4.891 4.170 0.003 0.000 0.298 199 I C -0.779 175.332 176.117 -0.009 0.000 0.989 199 I CA -0.782 60.511 61.300 -0.012 0.000 1.173 199 I CB 1.483 39.480 38.000 -0.006 0.000 1.338 199 I HN 0.471 nan 8.210 nan 0.000 0.456 200 I N 5.486 126.046 120.570 -0.016 0.000 2.353 200 I HA 0.459 4.630 4.170 0.003 0.000 0.293 200 I C -0.615 175.498 176.117 -0.006 0.000 0.992 200 I CA -0.765 60.526 61.300 -0.014 0.000 1.268 200 I CB 1.855 39.839 38.000 -0.028 0.000 1.387 200 I HN 0.361 nan 8.210 nan 0.000 0.478 201 V N 5.480 125.395 119.914 0.002 0.000 2.623 201 V HA 0.539 4.660 4.120 0.003 0.000 0.304 201 V C 0.417 176.519 176.094 0.014 0.000 1.054 201 V CA -0.329 61.967 62.300 -0.008 0.000 0.882 201 V CB 1.389 33.200 31.823 -0.020 0.000 1.002 201 V HN 0.967 nan 8.190 nan 0.000 0.424 202 G N 3.062 111.854 108.800 -0.013 0.000 2.508 202 G HA2 0.127 4.089 3.960 0.003 0.000 0.217 202 G HA3 0.127 4.089 3.960 0.003 0.000 0.217 202 G C 1.061 175.686 174.900 -0.458 0.000 2.004 202 G CA -0.115 44.997 45.100 0.020 0.000 0.750 202 G HN 0.535 nan 8.290 nan 0.000 0.730 203 R N 0.634 120.707 120.500 -0.711 0.000 2.117 203 R HA -0.060 4.281 4.340 0.003 0.000 0.243 203 R C 2.855 178.857 176.300 -0.497 0.000 1.143 203 R CA 1.578 57.102 56.100 -0.960 0.000 0.968 203 R CB -0.398 29.600 30.300 -0.503 0.000 0.863 203 R HN 0.299 nan 8.270 nan 0.000 0.444 204 S N 0.415 115.949 115.700 -0.277 0.000 2.420 204 S HA -0.128 4.344 4.470 0.003 0.000 0.237 204 S C 1.797 176.313 174.600 -0.140 0.000 1.023 204 S CA 1.150 59.251 58.200 -0.164 0.000 0.991 204 S CB -0.086 63.049 63.200 -0.109 0.000 0.792 204 S HN 0.257 nan 8.310 nan 0.000 0.488 205 I N -0.319 120.163 120.570 -0.147 0.000 2.685 205 I HA -0.017 4.154 4.170 0.003 0.000 0.251 205 I C 2.043 178.151 176.117 -0.014 0.000 1.102 205 I CA 0.534 61.797 61.300 -0.061 0.000 1.442 205 I CB -0.251 37.745 38.000 -0.006 0.000 1.194 205 I HN 0.377 nan 8.210 nan 0.000 0.448 206 Y N 0.565 120.864 120.300 -0.001 0.000 2.561 206 Y HA 0.192 4.743 4.550 0.003 0.000 0.291 206 Y C 1.593 177.497 175.900 0.008 0.000 1.141 206 Y CA 0.622 58.726 58.100 0.006 0.000 1.303 206 Y CB -0.815 37.652 38.460 0.013 0.000 1.015 206 Y HN 0.039 nan 8.280 nan 0.000 0.547 207 L N 0.585 121.763 121.223 -0.076 0.000 2.640 207 L HA 0.469 4.811 4.340 0.003 0.000 0.230 207 L C 1.251 178.115 176.870 -0.010 0.000 1.123 207 L CA -0.208 54.632 54.840 0.001 0.000 0.900 207 L CB -0.244 41.763 42.059 -0.087 0.000 1.146 207 L HN 0.264 nan 8.230 nan 0.000 0.484 208 A N -0.005 122.802 122.820 -0.023 0.000 2.425 208 A HA 0.040 4.362 4.320 0.003 0.000 0.242 208 A C 0.778 178.366 177.584 0.007 0.000 1.077 208 A CA -0.255 51.771 52.037 -0.017 0.000 0.781 208 A CB 0.284 19.267 19.000 -0.028 0.000 1.020 208 A HN 0.142 nan 8.150 nan 0.000 0.494 209 D N -0.014 120.387 120.400 0.003 0.000 2.178 209 D HA -0.100 4.541 4.640 0.003 0.000 0.201 209 D C 0.520 176.829 176.300 0.015 0.000 0.980 209 D CA 1.720 55.727 54.000 0.011 0.000 0.842 209 D CB -0.019 40.785 40.800 0.006 0.000 0.948 209 D HN 0.698 nan 8.370 nan 0.000 0.472 210 N N -0.535 118.171 118.700 0.009 0.000 2.664 210 N HA 0.144 4.885 4.740 0.003 0.000 0.257 210 N C -2.275 173.242 175.510 0.011 0.000 1.108 210 N CA -1.422 51.637 53.050 0.015 0.000 0.822 210 N CB 1.903 40.396 38.487 0.010 0.000 1.199 210 N HN -0.314 nan 8.380 nan 0.000 0.529 211 P HA -0.142 nan 4.420 nan 0.000 0.216 211 P C 0.987 178.300 177.300 0.021 0.000 1.150 211 P CA 1.040 64.156 63.100 0.027 0.000 0.837 211 P CB 0.305 32.039 31.700 0.056 0.000 0.786 212 A N -0.189 122.665 122.820 0.057 0.000 1.933 212 A HA -0.097 4.224 4.320 0.003 0.000 0.218 212 A C 2.285 179.846 177.584 -0.038 0.000 1.175 212 A CA 1.996 54.102 52.037 0.115 0.000 0.628 212 A CB -1.523 17.604 19.000 0.211 0.000 0.814 212 A HN 0.198 nan 8.150 nan 0.000 0.444 213 A N -0.257 122.546 122.820 -0.029 0.000 1.929 213 A HA 0.249 4.570 4.320 0.003 0.000 0.216 213 A C 2.471 179.984 177.584 -0.117 0.000 1.176 213 A CA 1.802 53.797 52.037 -0.070 0.000 0.628 213 A CB -0.893 18.090 19.000 -0.030 0.000 0.816 213 A HN 0.962 nan 8.150 nan 0.000 0.444 214 A N 0.044 122.810 122.820 -0.092 0.000 1.877 214 A HA 0.166 4.488 4.320 0.003 0.000 0.216 214 A C 2.513 180.008 177.584 -0.148 0.000 1.186 214 A CA 2.071 54.050 52.037 -0.097 0.000 0.620 214 A CB -1.052 17.907 19.000 -0.068 0.000 0.822 214 A HN 1.022 nan 8.150 nan 0.000 0.443 215 A N -0.158 122.548 122.820 -0.189 0.000 1.902 215 A HA 0.155 4.477 4.320 0.003 0.000 0.217 215 A C 2.500 179.800 177.584 -0.474 0.000 1.181 215 A CA 2.125 54.002 52.037 -0.266 0.000 0.623 215 A CB -1.014 17.858 19.000 -0.212 0.000 0.818 215 A HN 1.074 nan 8.150 nan 0.000 0.443 216 A N -0.525 121.877 122.820 -0.696 0.000 1.933 216 A HA 0.124 4.445 4.320 0.003 0.000 0.218 216 A C 2.381 179.796 177.584 -0.281 0.000 1.175 216 A CA 1.888 53.535 52.037 -0.650 0.000 0.628 216 A CB -1.306 17.391 19.000 -0.506 0.000 0.814 216 A HN 0.728 nan 8.150 nan 0.000 0.444 217 G N -0.196 108.484 108.800 -0.201 0.000 2.408 217 G HA2 -0.137 3.824 3.960 0.003 0.000 0.217 217 G HA3 -0.137 3.824 3.960 0.003 0.000 0.217 217 G C 1.503 176.342 174.900 -0.102 0.000 1.150 217 G CA 1.053 46.082 45.100 -0.118 0.000 0.776 217 G HN 0.475 nan 8.290 nan 0.000 0.542 218 I N 0.432 120.931 120.570 -0.119 0.000 2.252 218 I HA -0.076 4.095 4.170 0.003 0.000 0.245 218 I C 2.581 178.656 176.117 -0.071 0.000 1.102 218 I CA 0.700 61.950 61.300 -0.083 0.000 1.385 218 I CB -0.101 37.853 38.000 -0.077 0.000 1.064 218 I HN 0.130 nan 8.210 nan 0.000 0.414 219 I N 0.265 120.778 120.570 -0.094 0.000 2.286 219 I HA -0.240 3.931 4.170 0.003 0.000 0.248 219 I C 2.477 178.574 176.117 -0.034 0.000 1.115 219 I CA 1.024 62.294 61.300 -0.051 0.000 1.392 219 I CB -0.382 37.593 38.000 -0.043 0.000 1.065 219 I HN 0.220 nan 8.210 nan 0.000 0.418 220 E N 0.718 120.888 120.200 -0.051 0.000 2.085 220 E HA -0.162 4.189 4.350 0.003 0.000 0.194 220 E C 2.396 178.981 176.600 -0.025 0.000 0.994 220 E CA 1.344 57.726 56.400 -0.031 0.000 0.801 220 E CB -0.257 29.420 29.700 -0.037 0.000 0.743 220 E HN 0.377 nan 8.360 nan 0.000 0.453 221 S N 0.776 116.457 115.700 -0.032 0.000 2.368 221 S HA -0.076 4.395 4.470 0.003 0.000 0.225 221 S C 2.155 176.741 174.600 -0.023 0.000 1.030 221 S CA 0.729 58.913 58.200 -0.027 0.000 0.999 221 S CB -0.179 63.002 63.200 -0.031 0.000 0.844 221 S HN 0.210 nan 8.310 nan 0.000 0.459 222 I N 1.462 122.020 120.570 -0.021 0.000 2.142 222 I HA -0.242 3.929 4.170 0.003 0.000 0.240 222 I C 2.406 178.519 176.117 -0.008 0.000 1.078 222 I CA 1.306 62.598 61.300 -0.014 0.000 1.343 222 I CB -0.342 37.655 38.000 -0.006 0.000 1.046 222 I HN 0.234 nan 8.210 nan 0.000 0.405 223 K N 0.592 120.990 120.400 -0.003 0.000 2.113 223 K HA -0.225 4.096 4.320 0.003 0.000 0.208 223 K C 1.588 178.186 176.600 -0.003 0.000 1.047 223 K CA 1.698 57.986 56.287 0.003 0.000 0.928 223 K CB -0.250 32.255 32.500 0.008 0.000 0.716 223 K HN 0.337 nan 8.250 nan 0.000 0.446 224 D N 0.834 121.228 120.400 -0.009 0.000 2.263 224 D HA -0.071 4.570 4.640 0.003 0.000 0.208 224 D C 1.014 177.305 176.300 -0.015 0.000 0.971 224 D CA 0.718 54.711 54.000 -0.011 0.000 0.867 224 D CB -0.120 40.672 40.800 -0.014 0.000 0.929 224 D HN 0.152 nan 8.370 nan 0.000 0.492 225 L N 0.000 121.212 121.223 -0.018 0.000 2.949 225 L HA 0.000 4.341 4.340 0.003 0.000 0.249 225 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 225 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502