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 3kvb_1_A DATA FIRST_RESID 114 DATA SEQUENCE PVQAGTRTFI KELRSRVFPS ADEIIIKMHG SQLTQRYLEK HGFDVPIMVP DATA SEQUENCE KLDDLGLRLP SPTFSVMDVE RYVGGDKVID VIDVARQADS KMTLHNYVKY DATA SEQUENCE FMNPNRPKVL NVISLEFSDT KMSELVEVPD IAKKLSWVEN YWPDDSVFPK DATA SEQUENCE PFVQKYCLMG VQDSYTDFHI DFGGTSVWYH VLWGEKIFYL IKPTDENLAR DATA SEQUENCE YESWSSSVTQ SEVFFGDKVD KCYKCVVKQG HTLFVPTGWI HAVLTSQDCM DATA SEQUENCE AFGGNFLHNL NIGMQLRCYE MEKRLKTPDL FKFPFFEAIC WFVAKNLLET DATA SEQUENCE LKELREDGFQ PQTYLVQGVK ALHTALKLWM KKELVSEHAF EIPDNVRPGH DATA SEQUENCE LIKELSKVIR AIEEEN 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.337 177.300 0.062 0.000 1.155 114 P CA 0.000 63.130 63.100 0.050 0.000 0.800 114 P CB 0.000 31.723 31.700 0.037 0.000 0.726 115 V N 3.075 123.043 119.914 0.090 0.000 2.368 115 V HA 0.240 4.361 4.120 0.002 0.000 0.266 115 V C 0.415 176.602 176.094 0.156 0.000 1.045 115 V CA -0.234 62.140 62.300 0.123 0.000 0.899 115 V CB 1.038 32.946 31.823 0.142 0.000 1.006 115 V HN 0.425 nan 8.190 nan 0.000 0.470 116 Q N 2.926 122.784 119.800 0.096 0.000 2.235 116 Q HA 0.616 4.957 4.340 0.002 0.000 0.250 116 Q C 0.291 176.212 176.000 -0.131 0.000 0.909 116 Q CA -0.567 55.249 55.803 0.022 0.000 0.910 116 Q CB 2.044 30.781 28.738 -0.001 0.000 1.223 116 Q HN 0.853 nan 8.270 nan 0.000 0.432 117 A N 1.021 123.635 122.820 -0.344 0.000 2.565 117 A HA 0.332 4.653 4.320 0.002 0.000 0.237 117 A C 1.227 178.499 177.584 -0.521 0.000 1.053 117 A CA 1.080 52.565 52.037 -0.920 0.000 0.755 117 A CB -0.544 18.187 19.000 -0.448 0.000 0.980 117 A HN 1.022 nan 8.150 nan 0.000 0.506 118 G N 1.205 109.635 108.800 -0.616 0.000 2.299 118 G HA2 -0.216 3.746 3.960 0.002 0.000 0.237 118 G HA3 -0.216 3.746 3.960 0.002 0.000 0.237 118 G C 0.875 175.790 174.900 0.025 0.000 1.027 118 G CA 0.995 46.044 45.100 -0.084 0.000 0.619 118 G HN 2.247 nan 8.290 nan 0.000 0.513 119 T N -1.204 113.363 114.554 0.021 0.000 2.748 119 T HA 0.470 4.821 4.350 0.002 0.000 0.304 119 T C 1.387 176.156 174.700 0.115 0.000 1.041 119 T CA 0.916 63.061 62.100 0.075 0.000 1.033 119 T CB 1.405 70.314 68.868 0.069 0.000 0.995 119 T HN 0.531 nan 8.240 nan 0.000 0.536 120 R N 0.369 120.916 120.500 0.078 0.000 2.096 120 R HA -0.049 4.292 4.340 0.002 0.000 0.235 120 R C 2.365 178.695 176.300 0.051 0.000 1.127 120 R CA 2.244 58.380 56.100 0.060 0.000 0.968 120 R CB -1.348 28.977 30.300 0.041 0.000 0.861 120 R HN 0.832 nan 8.270 nan 0.000 0.440 121 T N 0.218 114.808 114.554 0.059 0.000 2.777 121 T HA -0.090 4.261 4.350 0.002 0.000 0.266 121 T C 1.306 176.024 174.700 0.030 0.000 1.040 121 T CA 1.394 63.516 62.100 0.036 0.000 1.141 121 T CB -0.411 68.484 68.868 0.045 0.000 0.868 121 T HN 0.282 nan 8.240 nan 0.000 0.444 122 F N 1.321 121.228 119.950 -0.072 0.000 2.171 122 F HA -0.079 4.449 4.527 0.002 0.000 0.300 122 F C 1.790 177.486 175.800 -0.174 0.000 1.090 122 F CA 0.880 58.805 58.000 -0.125 0.000 1.293 122 F CB -0.263 38.660 39.000 -0.128 0.000 1.013 122 F HN 0.022 nan 8.300 nan 0.000 0.486 123 I N 0.738 121.307 120.570 -0.002 0.000 2.439 123 I HA -0.210 3.961 4.170 0.002 0.000 0.251 123 I C 2.406 178.443 176.117 -0.133 0.000 1.139 123 I CA 1.160 62.410 61.300 -0.083 0.000 1.438 123 I CB -0.887 37.140 38.000 0.045 0.000 1.085 123 I HN 0.114 nan 8.210 nan 0.000 0.427 124 K N 0.623 120.963 120.400 -0.101 0.000 2.026 124 K HA -0.214 4.107 4.320 0.002 0.000 0.208 124 K C 1.941 178.452 176.600 -0.149 0.000 1.048 124 K CA 1.649 57.882 56.287 -0.091 0.000 0.929 124 K CB -0.038 32.425 32.500 -0.062 0.000 0.713 124 K HN 0.363 nan 8.250 nan 0.000 0.439 125 E N 0.585 120.643 120.200 -0.236 0.000 2.031 125 E HA -0.210 4.141 4.350 0.002 0.000 0.193 125 E C 2.087 178.477 176.600 -0.350 0.000 0.994 125 E CA 1.104 57.325 56.400 -0.299 0.000 0.800 125 E CB -0.200 29.272 29.700 -0.380 0.000 0.752 125 E HN 0.178 nan 8.360 nan 0.000 0.447 126 L N 1.573 122.485 121.223 -0.518 0.000 2.021 126 L HA -0.227 4.114 4.340 0.002 0.000 0.215 126 L C 2.156 178.978 176.870 -0.079 0.000 1.074 126 L CA 1.809 56.388 54.840 -0.435 0.000 0.760 126 L CB -0.215 41.479 42.059 -0.609 0.000 0.889 126 L HN -0.053 nan 8.230 nan 0.000 0.433 127 R N -1.066 119.394 120.500 -0.067 0.000 2.237 127 R HA -0.016 4.325 4.340 0.002 0.000 0.219 127 R C 1.580 177.902 176.300 0.036 0.000 1.080 127 R CA 1.053 57.172 56.100 0.032 0.000 0.995 127 R CB -0.173 30.136 30.300 0.014 0.000 0.875 127 R HN 0.642 nan 8.270 nan 0.000 0.462 128 S N -1.039 114.647 115.700 -0.024 0.000 2.650 128 S HA 0.231 4.702 4.470 0.002 0.000 0.240 128 S C 0.453 175.008 174.600 -0.075 0.000 1.007 128 S CA -0.672 57.508 58.200 -0.033 0.000 0.984 128 S CB 0.526 63.692 63.200 -0.057 0.000 0.910 128 S HN 0.034 nan 8.310 nan 0.000 0.509 129 R N 0.661 121.102 120.500 -0.098 0.000 2.637 129 R HA 0.499 4.840 4.340 0.002 0.000 0.269 129 R C -0.739 175.378 176.300 -0.305 0.000 1.089 129 R CA -0.255 55.663 56.100 -0.305 0.000 1.177 129 R CB 1.055 31.011 30.300 -0.574 0.000 1.091 129 R HN 0.236 nan 8.270 nan 0.000 0.540 130 V N 4.225 123.867 119.914 -0.454 0.000 2.350 130 V HA 0.407 4.528 4.120 0.002 0.000 0.276 130 V C -1.350 174.491 176.094 -0.422 0.000 1.028 130 V CA -0.227 61.908 62.300 -0.275 0.000 0.860 130 V CB 0.280 32.001 31.823 -0.170 0.000 0.990 130 V HN 0.490 nan 8.190 nan 0.000 0.453 131 F N 7.591 127.586 119.950 0.076 0.000 2.520 131 F HA 0.637 5.166 4.527 0.002 0.000 0.322 131 F C -1.835 174.027 175.800 0.103 0.000 1.103 131 F CA -2.189 55.877 58.000 0.109 0.000 0.926 131 F CB 2.011 41.140 39.000 0.215 0.000 1.154 131 F HN 0.405 nan 8.300 nan 0.000 0.453 132 P HA 0.010 nan 4.420 nan 0.000 0.268 132 P C -0.270 177.232 177.300 0.337 0.000 1.205 132 P CA -0.103 63.135 63.100 0.231 0.000 0.771 132 P CB 1.280 33.070 31.700 0.149 0.000 0.858 133 S N 1.499 117.362 115.700 0.272 0.000 2.560 133 S HA 0.219 4.690 4.470 0.002 0.000 0.284 133 S C 1.656 176.415 174.600 0.266 0.000 1.327 133 S CA 0.038 58.375 58.200 0.229 0.000 1.055 133 S CB 0.067 63.352 63.200 0.142 0.000 0.868 133 S HN 0.503 nan 8.310 nan 0.000 0.506 134 A N 3.711 126.639 122.820 0.180 0.000 2.125 134 A HA -0.046 4.275 4.320 0.002 0.000 0.219 134 A C 1.652 179.206 177.584 -0.050 0.000 1.156 134 A CA 1.394 53.469 52.037 0.063 0.000 0.671 134 A CB -0.547 18.466 19.000 0.021 0.000 0.794 134 A HN 0.894 nan 8.150 nan 0.000 0.459 135 D N 0.250 120.655 120.400 0.009 0.000 2.354 135 D HA -0.134 4.507 4.640 0.002 0.000 0.216 135 D C 1.596 177.883 176.300 -0.023 0.000 0.970 135 D CA 1.009 55.004 54.000 -0.009 0.000 0.905 135 D CB -0.163 40.650 40.800 0.022 0.000 0.903 135 D HN 0.664 nan 8.370 nan 0.000 0.508 136 E N -0.255 119.931 120.200 -0.023 0.000 2.285 136 E HA -0.038 4.313 4.350 0.002 0.000 0.194 136 E C 2.106 178.636 176.600 -0.118 0.000 0.997 136 E CA 0.548 56.937 56.400 -0.018 0.000 0.845 136 E CB 0.326 30.095 29.700 0.115 0.000 0.782 136 E HN 0.506 nan 8.360 nan 0.000 0.491 137 I N -1.635 118.774 120.570 -0.268 0.000 4.433 137 I HA 0.209 4.380 4.170 0.002 0.000 0.322 137 I C 1.095 177.099 176.117 -0.187 0.000 1.284 137 I CA -0.451 60.700 61.300 -0.248 0.000 1.269 137 I CB 0.185 37.936 38.000 -0.414 0.000 1.219 137 I HN -0.157 nan 8.210 nan 0.000 0.436 138 I N 1.530 121.980 120.570 -0.200 0.000 2.720 138 I HA 0.432 4.603 4.170 0.002 0.000 0.287 138 I C -0.611 175.450 176.117 -0.093 0.000 1.090 138 I CA -0.275 60.929 61.300 -0.161 0.000 1.384 138 I CB 1.307 39.210 38.000 -0.162 0.000 1.420 138 I HN -0.035 nan 8.210 nan 0.000 0.575 139 I N 4.587 125.112 120.570 -0.075 0.000 2.354 139 I HA 0.345 4.516 4.170 0.002 0.000 0.292 139 I C -0.219 175.849 176.117 -0.082 0.000 0.989 139 I CA -0.659 60.603 61.300 -0.063 0.000 1.188 139 I CB 1.413 39.389 38.000 -0.042 0.000 1.342 139 I HN 0.623 nan 8.210 nan 0.000 0.457 140 K N 8.315 128.662 120.400 -0.088 0.000 2.156 140 K HA 0.767 5.088 4.320 0.002 0.000 0.271 140 K C -0.538 175.962 176.600 -0.167 0.000 0.995 140 K CA -0.529 55.693 56.287 -0.108 0.000 0.890 140 K CB 1.741 34.185 32.500 -0.092 0.000 1.073 140 K HN 0.592 nan 8.250 nan 0.000 0.454 141 M N -0.795 118.676 119.600 -0.214 0.000 2.924 141 M HA 0.421 4.902 4.480 0.002 0.000 0.271 141 M C -1.332 174.784 176.300 -0.307 0.000 1.280 141 M CA -1.103 54.042 55.300 -0.258 0.000 0.813 141 M CB 1.463 33.892 32.600 -0.284 0.000 1.658 141 M HN 0.398 nan 8.290 nan 0.000 0.467 142 H N -0.130 118.843 119.070 -0.160 0.000 2.482 142 H HA 0.509 5.066 4.556 0.002 0.000 0.344 142 H C 1.282 176.517 175.328 -0.156 0.000 1.151 142 H CA 0.611 56.582 56.048 -0.129 0.000 1.300 142 H CB 1.448 31.142 29.762 -0.112 0.000 1.494 142 H HN 0.926 nan 8.280 nan 0.000 0.542 143 G N 0.448 109.244 108.800 -0.006 0.000 2.503 143 G HA2 -0.366 3.595 3.960 0.002 0.000 0.221 143 G HA3 -0.366 3.595 3.960 0.002 0.000 0.221 143 G C 1.727 176.563 174.900 -0.107 0.000 1.131 143 G CA 1.452 46.510 45.100 -0.069 0.000 0.756 143 G HN 0.652 nan 8.290 nan 0.000 0.572 144 S N -0.161 115.495 115.700 -0.074 0.000 2.423 144 S HA -0.074 4.397 4.470 0.002 0.000 0.231 144 S C 2.140 176.663 174.600 -0.128 0.000 1.014 144 S CA 1.439 59.581 58.200 -0.098 0.000 0.965 144 S CB -0.245 62.903 63.200 -0.087 0.000 0.785 144 S HN 0.587 nan 8.310 nan 0.000 0.495 145 Q N 0.011 119.719 119.800 -0.153 0.000 2.245 145 Q HA 0.227 4.568 4.340 0.002 0.000 0.201 145 Q C 0.193 175.984 176.000 -0.349 0.000 0.955 145 Q CA 0.177 55.841 55.803 -0.232 0.000 0.870 145 Q CB -0.214 28.365 28.738 -0.265 0.000 0.945 145 Q HN 0.445 nan 8.270 nan 0.000 0.461 146 L N 2.769 123.779 121.223 -0.356 0.000 2.536 146 L HA 0.087 4.428 4.340 0.002 0.000 0.282 146 L C -0.214 176.488 176.870 -0.281 0.000 1.174 146 L CA 0.666 55.258 54.840 -0.414 0.000 0.989 146 L CB -0.379 41.384 42.059 -0.494 0.000 1.311 146 L HN 0.038 nan 8.230 nan 0.000 0.455 147 T N -0.281 114.172 114.554 -0.168 0.000 2.916 147 T HA 0.280 4.631 4.350 0.002 0.000 0.292 147 T C 0.614 175.277 174.700 -0.062 0.000 1.064 147 T CA -0.351 61.688 62.100 -0.101 0.000 1.011 147 T CB 1.370 70.210 68.868 -0.047 0.000 1.152 147 T HN 0.545 nan 8.240 nan 0.000 0.510 148 Q N 0.141 119.895 119.800 -0.076 0.000 2.096 148 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 148 Q C 2.254 178.236 176.000 -0.030 0.000 0.982 148 Q CA 1.630 57.395 55.803 -0.064 0.000 0.850 148 Q CB -0.108 28.606 28.738 -0.041 0.000 0.901 148 Q HN 0.664 nan 8.270 nan 0.000 0.422 149 R N -0.281 120.217 120.500 -0.003 0.000 2.080 149 R HA -0.221 4.120 4.340 0.002 0.000 0.236 149 R C 2.059 178.373 176.300 0.024 0.000 1.137 149 R CA 2.154 58.260 56.100 0.010 0.000 0.943 149 R CB -1.248 29.064 30.300 0.020 0.000 0.846 149 R HN 0.521 nan 8.270 nan 0.000 0.431 150 Y N 0.574 120.854 120.300 -0.033 0.000 2.114 150 Y HA -0.208 4.343 4.550 0.002 0.000 0.282 150 Y C 1.748 177.683 175.900 0.059 0.000 1.165 150 Y CA 2.182 60.299 58.100 0.029 0.000 1.148 150 Y CB -0.272 38.142 38.460 -0.076 0.000 0.972 150 Y HN 0.096 nan 8.280 nan 0.000 0.504 151 L N -0.015 121.199 121.223 -0.014 0.000 2.201 151 L HA -0.161 4.180 4.340 0.002 0.000 0.212 151 L C 2.125 178.874 176.870 -0.202 0.000 1.105 151 L CA 1.448 56.214 54.840 -0.122 0.000 0.775 151 L CB -0.517 41.453 42.059 -0.149 0.000 0.913 151 L HN 0.299 nan 8.230 nan 0.000 0.440 152 E N 0.395 120.479 120.200 -0.193 0.000 2.358 152 E HA -0.141 4.210 4.350 0.002 0.000 0.195 152 E C 2.388 178.846 176.600 -0.236 0.000 1.010 152 E CA 1.053 57.293 56.400 -0.266 0.000 0.856 152 E CB 0.046 29.672 29.700 -0.124 0.000 0.795 152 E HN 0.538 nan 8.360 nan 0.000 0.504 153 K N 0.709 120.964 120.400 -0.242 0.000 2.063 153 K HA -0.021 4.300 4.320 0.002 0.000 0.204 153 K C 1.529 177.858 176.600 -0.451 0.000 1.039 153 K CA 1.186 57.267 56.287 -0.343 0.000 0.957 153 K CB -0.788 31.452 32.500 -0.433 0.000 0.764 153 K HN 0.162 nan 8.250 nan 0.000 0.447 154 H N -0.824 117.990 119.070 -0.427 0.000 2.553 154 H HA 0.421 4.978 4.556 0.002 0.000 0.265 154 H C 1.158 176.363 175.328 -0.205 0.000 0.964 154 H CA 0.037 55.880 56.048 -0.342 0.000 1.156 154 H CB 0.137 29.585 29.762 -0.523 0.000 1.411 154 H HN 0.823 nan 8.280 nan 0.000 0.558 155 G N 0.807 109.545 108.800 -0.105 0.000 2.829 155 G HA2 -0.245 3.716 3.960 0.002 0.000 0.628 155 G HA3 -0.245 3.716 3.960 0.002 0.000 0.628 155 G C -0.820 174.150 174.900 0.116 0.000 1.412 155 G CA -0.311 44.771 45.100 -0.030 0.000 0.864 155 G HN 0.287 nan 8.290 nan 0.000 0.544 156 F N 1.854 121.777 119.950 -0.045 0.000 2.531 156 F HA 0.480 5.008 4.527 0.002 0.000 0.333 156 F C 0.541 176.371 175.800 0.049 0.000 1.292 156 F CA -1.587 56.406 58.000 -0.012 0.000 1.184 156 F CB 0.298 39.265 39.000 -0.055 0.000 1.426 156 F HN 0.381 nan 8.300 nan 0.000 0.559 157 D N 1.988 122.479 120.400 0.152 0.000 2.417 157 D HA 0.121 4.762 4.640 0.002 0.000 0.207 157 D C 0.536 176.920 176.300 0.140 0.000 1.075 157 D CA 0.756 54.835 54.000 0.131 0.000 0.851 157 D CB 1.318 42.213 40.800 0.160 0.000 0.976 157 D HN 0.253 nan 8.370 nan 0.000 0.505 158 V N -2.362 117.517 119.914 -0.059 0.000 3.130 158 V HA 0.622 4.743 4.120 0.002 0.000 0.310 158 V C -3.070 172.757 176.094 -0.444 0.000 1.158 158 V CA -2.591 59.493 62.300 -0.359 0.000 1.029 158 V CB 2.109 33.846 31.823 -0.143 0.000 1.057 158 V HN -0.342 nan 8.190 nan 0.000 0.436 159 P HA 0.466 nan 4.420 nan 0.000 0.272 159 P C -0.829 176.413 177.300 -0.096 0.000 1.223 159 P CA 0.141 63.017 63.100 -0.372 0.000 0.784 159 P CB 0.396 31.799 31.700 -0.495 0.000 0.923 160 I N 2.288 122.906 120.570 0.080 0.000 2.436 160 I HA 0.394 4.565 4.170 0.002 0.000 0.289 160 I C -0.209 175.987 176.117 0.131 0.000 1.010 160 I CA -0.876 60.461 61.300 0.062 0.000 1.098 160 I CB 1.719 39.711 38.000 -0.014 0.000 1.266 160 I HN 0.239 nan 8.210 nan 0.000 0.434 161 M N 8.048 127.673 119.600 0.041 0.000 2.180 161 M HA 0.451 4.932 4.480 0.002 0.000 0.350 161 M C -1.472 174.859 176.300 0.052 0.000 1.125 161 M CA -0.325 55.016 55.300 0.068 0.000 1.031 161 M CB 1.338 33.949 32.600 0.018 0.000 1.623 161 M HN 0.261 nan 8.290 nan 0.000 0.451 162 V N 9.832 129.818 119.914 0.120 0.000 2.289 162 V HA 0.346 4.467 4.120 0.002 0.000 0.272 162 V C -1.694 174.384 176.094 -0.026 0.000 1.026 162 V CA -0.980 61.344 62.300 0.041 0.000 0.807 162 V CB 0.962 32.878 31.823 0.155 0.000 1.044 162 V HN 0.821 nan 8.190 nan 0.000 0.443 163 P HA -0.156 nan 4.420 nan 0.000 0.216 163 P C 0.371 177.394 177.300 -0.461 0.000 1.153 163 P CA 1.243 64.074 63.100 -0.447 0.000 0.858 163 P CB 0.679 32.208 31.700 -0.284 0.000 0.789 164 K N 0.264 120.538 120.400 -0.209 0.000 2.182 164 K HA 0.282 4.603 4.320 0.002 0.000 0.262 164 K C 1.098 177.683 176.600 -0.025 0.000 0.957 164 K CA -0.590 55.633 56.287 -0.105 0.000 0.842 164 K CB 1.563 34.026 32.500 -0.061 0.000 1.099 164 K HN -0.059 nan 8.250 nan 0.000 0.438 165 L N -0.304 120.930 121.223 0.017 0.000 2.711 165 L HA 0.155 4.496 4.340 0.002 0.000 0.242 165 L C -0.598 176.256 176.870 -0.026 0.000 1.153 165 L CA 0.204 55.050 54.840 0.012 0.000 0.898 165 L CB -0.211 41.838 42.059 -0.016 0.000 1.044 165 L HN 0.403 nan 8.230 nan 0.000 0.437 166 D N 2.211 122.601 120.400 -0.016 0.000 2.401 166 D HA 0.070 4.711 4.640 0.002 0.000 0.254 166 D C 0.416 176.697 176.300 -0.031 0.000 1.192 166 D CA 0.527 54.514 54.000 -0.021 0.000 0.885 166 D CB 0.456 41.255 40.800 -0.002 0.000 1.147 166 D HN 0.263 nan 8.370 nan 0.000 0.478 167 D N 1.403 121.773 120.400 -0.050 0.000 3.090 167 D HA -0.193 4.448 4.640 0.002 0.000 0.215 167 D C 1.032 177.283 176.300 -0.082 0.000 1.140 167 D CA 0.387 54.348 54.000 -0.065 0.000 0.937 167 D CB -0.953 39.812 40.800 -0.059 0.000 1.108 167 D HN 0.430 nan 8.370 nan 0.000 0.420 168 L N -0.500 120.674 121.223 -0.083 0.000 2.307 168 L HA 0.146 4.487 4.340 0.002 0.000 0.211 168 L C 2.063 178.852 176.870 -0.135 0.000 1.099 168 L CA 1.175 55.958 54.840 -0.094 0.000 0.816 168 L CB -0.056 41.972 42.059 -0.052 0.000 0.952 168 L HN 0.337 nan 8.230 nan 0.000 0.455 169 G N 0.818 109.536 108.800 -0.136 0.000 2.157 169 G HA2 -0.279 3.682 3.960 0.002 0.000 0.248 169 G HA3 -0.279 3.682 3.960 0.002 0.000 0.248 169 G C -0.046 174.738 174.900 -0.193 0.000 0.979 169 G CA 0.077 45.088 45.100 -0.149 0.000 0.650 169 G HN 0.162 nan 8.290 nan 0.000 0.529 170 L N 1.445 122.535 121.223 -0.220 0.000 2.315 170 L HA 0.753 5.094 4.340 0.002 0.000 0.283 170 L C 0.506 177.221 176.870 -0.260 0.000 1.089 170 L CA -0.561 54.100 54.840 -0.299 0.000 0.833 170 L CB 0.592 42.446 42.059 -0.341 0.000 1.170 170 L HN 0.306 nan 8.230 nan 0.000 0.442 171 R N 5.390 125.737 120.500 -0.255 0.000 2.599 171 R HA 0.832 5.173 4.340 0.002 0.000 0.295 171 R C -1.848 174.286 176.300 -0.276 0.000 0.963 171 R CA -0.684 55.282 56.100 -0.224 0.000 0.883 171 R CB 1.114 31.310 30.300 -0.173 0.000 1.171 171 R HN 0.666 nan 8.270 nan 0.000 0.450 172 L N 0.917 121.966 121.223 -0.289 0.000 2.794 172 L HA 0.568 4.909 4.340 0.002 0.000 0.261 172 L C -2.782 173.885 176.870 -0.338 0.000 0.989 172 L CA -2.025 52.575 54.840 -0.401 0.000 0.900 172 L CB 0.075 41.808 42.059 -0.543 0.000 1.473 172 L HN 0.520 nan 8.230 nan 0.000 0.414 173 P HA 0.141 nan 4.420 nan 0.000 0.267 173 P C -0.135 177.120 177.300 -0.075 0.000 1.201 173 P CA 0.021 62.922 63.100 -0.332 0.000 0.775 173 P CB 0.418 31.660 31.700 -0.763 0.000 0.854 174 S N 1.631 117.352 115.700 0.036 0.000 2.576 174 S HA 0.089 4.560 4.470 0.002 0.000 0.272 174 S C -1.654 173.080 174.600 0.224 0.000 1.352 174 S CA -0.829 57.438 58.200 0.111 0.000 1.021 174 S CB -0.489 62.771 63.200 0.100 0.000 0.887 174 S HN 0.280 nan 8.310 nan 0.000 0.542 175 P HA -0.039 nan 4.420 nan 0.000 0.231 175 P C 0.930 178.411 177.300 0.302 0.000 1.154 175 P CA 1.167 64.466 63.100 0.332 0.000 0.762 175 P CB -0.414 31.433 31.700 0.243 0.000 0.790 176 T N -6.441 108.248 114.554 0.224 0.000 3.069 176 T HA 0.141 4.493 4.350 0.002 0.000 0.252 176 T C 0.258 175.073 174.700 0.191 0.000 1.053 176 T CA -0.456 61.715 62.100 0.117 0.000 0.964 176 T CB -0.752 68.157 68.868 0.068 0.000 1.005 176 T HN -0.128 nan 8.240 nan 0.000 0.532 177 F N 4.883 124.945 119.950 0.188 0.000 2.557 177 F HA 0.380 4.908 4.527 0.001 0.000 0.384 177 F C 0.818 176.793 175.800 0.291 0.000 1.057 177 F CA -0.966 57.154 58.000 0.200 0.000 1.169 177 F CB 0.193 39.314 39.000 0.202 0.000 1.070 177 F HN 0.271 nan 8.300 nan 0.000 0.554 178 S N 4.283 119.874 115.700 -0.182 0.000 2.713 178 S HA 0.276 4.747 4.470 0.002 0.000 0.283 178 S C 0.843 175.340 174.600 -0.172 0.000 1.161 178 S CA -0.437 57.709 58.200 -0.090 0.000 0.999 178 S CB 1.468 64.583 63.200 -0.142 0.000 1.039 178 S HN 0.661 nan 8.310 nan 0.000 0.548 179 V N 0.813 120.692 119.914 -0.059 0.000 2.720 179 V HA -0.120 4.001 4.120 0.002 0.000 0.256 179 V C 2.066 178.079 176.094 -0.135 0.000 1.082 179 V CA 2.287 64.497 62.300 -0.150 0.000 1.101 179 V CB -0.795 30.791 31.823 -0.395 0.000 0.693 179 V HN 0.904 nan 8.190 nan 0.000 0.479 180 M N 0.396 119.916 119.600 -0.133 0.000 2.156 180 M HA -0.078 4.403 4.480 0.002 0.000 0.264 180 M C 1.575 177.798 176.300 -0.128 0.000 1.067 180 M CA 2.042 57.286 55.300 -0.094 0.000 1.131 180 M CB -0.635 31.920 32.600 -0.074 0.000 1.368 180 M HN 0.360 nan 8.290 nan 0.000 0.416 181 D N -0.711 119.515 120.400 -0.290 0.000 2.178 181 D HA -0.123 4.518 4.640 0.002 0.000 0.201 181 D C 2.082 178.306 176.300 -0.126 0.000 0.980 181 D CA 1.219 55.018 54.000 -0.334 0.000 0.842 181 D CB -0.417 39.793 40.800 -0.984 0.000 0.948 181 D HN 0.265 nan 8.370 nan 0.000 0.472 182 V N 0.759 120.554 119.914 -0.199 0.000 2.515 182 V HA -0.176 3.945 4.120 0.002 0.000 0.250 182 V C 2.389 178.546 176.094 0.106 0.000 1.058 182 V CA 1.355 63.703 62.300 0.080 0.000 1.064 182 V CB -0.364 31.488 31.823 0.049 0.000 0.675 182 V HN 0.198 nan 8.190 nan 0.000 0.461 183 E N 0.372 120.603 120.200 0.053 0.000 2.106 183 E HA -0.240 4.111 4.350 0.002 0.000 0.192 183 E C 2.516 179.159 176.600 0.072 0.000 0.984 183 E CA 1.597 58.042 56.400 0.077 0.000 0.806 183 E CB -0.007 29.741 29.700 0.078 0.000 0.750 183 E HN 0.622 nan 8.360 nan 0.000 0.458 184 R N 0.419 120.947 120.500 0.047 0.000 2.082 184 R HA -0.184 4.157 4.340 0.002 0.000 0.228 184 R C 2.079 178.373 176.300 -0.010 0.000 1.140 184 R CA 2.028 58.114 56.100 -0.023 0.000 0.920 184 R CB -1.977 28.257 30.300 -0.110 0.000 0.828 184 R HN 0.310 nan 8.270 nan 0.000 0.430 185 Y N 0.531 120.873 120.300 0.071 0.000 2.365 185 Y HA -0.124 4.427 4.550 0.002 0.000 0.287 185 Y C 2.309 178.249 175.900 0.067 0.000 1.162 185 Y CA 1.722 59.874 58.100 0.087 0.000 1.260 185 Y CB 0.007 38.557 38.460 0.151 0.000 0.976 185 Y HN 0.116 nan 8.280 nan 0.000 0.548 186 V N -2.150 117.882 119.914 0.196 0.000 3.379 186 V HA 0.376 4.497 4.120 0.002 0.000 0.249 186 V C 0.768 176.920 176.094 0.097 0.000 1.184 186 V CA 0.612 62.996 62.300 0.141 0.000 1.106 186 V CB 0.111 32.010 31.823 0.126 0.000 0.826 186 V HN 0.368 nan 8.190 nan 0.000 0.465 187 G N 0.497 109.346 108.800 0.081 0.000 3.251 187 G HA2 0.015 3.976 3.960 0.002 0.000 0.680 187 G HA3 0.015 3.976 3.960 0.002 0.000 0.680 187 G C 0.625 175.568 174.900 0.073 0.000 1.129 187 G CA -0.185 44.950 45.100 0.058 0.000 0.994 187 G HN 0.666 nan 8.290 nan 0.000 0.450 188 G N 0.509 109.360 108.800 0.083 0.000 2.564 188 G HA2 -0.098 3.863 3.960 0.002 0.000 0.217 188 G HA3 -0.098 3.863 3.960 0.002 0.000 0.217 188 G C 1.138 176.110 174.900 0.120 0.000 1.120 188 G CA 1.513 46.694 45.100 0.136 0.000 0.752 188 G HN 0.722 nan 8.290 nan 0.000 0.558 189 D N -0.174 120.266 120.400 0.066 0.000 2.249 189 D HA -0.004 4.637 4.640 0.002 0.000 0.205 189 D C 1.288 177.622 176.300 0.056 0.000 0.962 189 D CA 0.231 54.262 54.000 0.050 0.000 0.860 189 D CB 0.125 40.939 40.800 0.024 0.000 0.955 189 D HN 0.323 nan 8.370 nan 0.000 0.505 190 K N 1.823 122.259 120.400 0.059 0.000 2.504 190 K HA 0.005 4.326 4.320 0.002 0.000 0.278 190 K C -0.495 176.136 176.600 0.052 0.000 1.025 190 K CA 0.010 56.328 56.287 0.052 0.000 1.093 190 K CB 0.665 33.200 32.500 0.058 0.000 0.873 190 K HN -0.270 nan 8.250 nan 0.000 0.483 191 V N 7.636 127.573 119.914 0.038 0.000 2.408 191 V HA 0.182 4.303 4.120 0.002 0.000 0.267 191 V C 0.388 176.494 176.094 0.021 0.000 1.047 191 V CA -0.352 61.967 62.300 0.032 0.000 0.937 191 V CB 0.064 31.900 31.823 0.022 0.000 0.999 191 V HN 0.645 nan 8.190 nan 0.000 0.472 192 I N 1.267 121.845 120.570 0.014 0.000 2.648 192 I HA 0.670 4.841 4.170 0.002 0.000 0.304 192 I C -0.612 175.488 176.117 -0.028 0.000 1.009 192 I CA -0.914 60.382 61.300 -0.008 0.000 1.114 192 I CB 2.048 40.029 38.000 -0.031 0.000 1.293 192 I HN 0.315 nan 8.210 nan 0.000 0.449 193 D N 4.707 125.088 120.400 -0.032 0.000 2.317 193 D HA 0.371 5.012 4.640 0.002 0.000 0.252 193 D C -0.345 175.909 176.300 -0.077 0.000 1.174 193 D CA 0.012 53.989 54.000 -0.040 0.000 0.866 193 D CB 2.217 43.003 40.800 -0.023 0.000 1.127 193 D HN 0.267 nan 8.370 nan 0.000 0.467 194 V N 3.451 123.322 119.914 -0.073 0.000 2.628 194 V HA 0.398 4.519 4.120 0.002 0.000 0.306 194 V C 0.467 176.531 176.094 -0.050 0.000 1.045 194 V CA -0.854 61.392 62.300 -0.090 0.000 0.905 194 V CB 1.995 33.778 31.823 -0.067 0.000 0.997 194 V HN 0.365 nan 8.190 nan 0.000 0.436 195 I N 3.041 123.589 120.570 -0.036 0.000 2.385 195 I HA 0.322 4.493 4.170 0.002 0.000 0.294 195 I C -0.240 175.878 176.117 0.001 0.000 0.988 195 I CA -0.287 61.000 61.300 -0.021 0.000 1.265 195 I CB 1.441 39.426 38.000 -0.026 0.000 1.388 195 I HN 0.548 nan 8.210 nan 0.000 0.480 196 D N 6.277 126.673 120.400 -0.007 0.000 2.500 196 D HA 0.155 4.796 4.640 0.002 0.000 0.219 196 D C 0.995 177.305 176.300 0.017 0.000 1.137 196 D CA -0.333 53.667 54.000 0.001 0.000 0.946 196 D CB 1.030 41.822 40.800 -0.013 0.000 1.022 196 D HN 0.271 nan 8.370 nan 0.000 0.518 197 V N 3.809 123.750 119.914 0.046 0.000 2.233 197 V HA -0.348 3.773 4.120 0.002 0.000 0.252 197 V C 2.597 178.723 176.094 0.052 0.000 1.063 197 V CA 2.415 64.756 62.300 0.068 0.000 1.032 197 V CB -0.990 30.902 31.823 0.116 0.000 0.645 197 V HN 0.648 nan 8.190 nan 0.000 0.446 198 A N -0.698 122.150 122.820 0.047 0.000 2.024 198 A HA -0.225 4.096 4.320 0.002 0.000 0.220 198 A C 2.356 179.944 177.584 0.006 0.000 1.164 198 A CA 2.047 54.101 52.037 0.029 0.000 0.643 198 A CB -0.449 18.572 19.000 0.034 0.000 0.806 198 A HN 0.590 nan 8.150 nan 0.000 0.451 199 R N -2.046 118.456 120.500 0.003 0.000 2.282 199 R HA 0.090 4.431 4.340 0.002 0.000 0.195 199 R C -0.250 176.038 176.300 -0.020 0.000 0.909 199 R CA 0.111 56.204 56.100 -0.010 0.000 1.039 199 R CB 0.319 30.613 30.300 -0.011 0.000 1.015 199 R HN 0.403 nan 8.270 nan 0.000 0.513 200 Q N -0.631 119.161 119.800 -0.013 0.000 2.453 200 Q HA -0.182 4.159 4.340 0.002 0.000 0.330 200 Q C -1.198 174.781 176.000 -0.035 0.000 1.417 200 Q CA 1.106 56.896 55.803 -0.022 0.000 0.902 200 Q CB -1.562 27.159 28.738 -0.028 0.000 1.154 200 Q HN 0.427 nan 8.270 nan 0.000 0.395 201 A N 0.577 123.379 122.820 -0.030 0.000 2.515 201 A HA 0.652 4.973 4.320 0.002 0.000 0.298 201 A C -0.741 176.823 177.584 -0.034 0.000 1.059 201 A CA -0.874 51.142 52.037 -0.035 0.000 0.698 201 A CB 1.260 20.241 19.000 -0.031 0.000 1.289 201 A HN 0.106 nan 8.150 nan 0.000 0.404 202 D N 1.212 121.590 120.400 -0.036 0.000 2.304 202 D HA 0.614 5.255 4.640 0.002 0.000 0.247 202 D C 0.182 176.463 176.300 -0.031 0.000 1.089 202 D CA 0.560 54.538 54.000 -0.035 0.000 0.910 202 D CB 1.484 42.263 40.800 -0.035 0.000 1.199 202 D HN 0.380 nan 8.370 nan 0.000 0.426 203 S N 0.829 116.510 115.700 -0.031 0.000 2.732 203 S HA 0.690 5.162 4.470 0.002 0.000 0.293 203 S C -0.713 173.872 174.600 -0.025 0.000 1.159 203 S CA -0.843 57.341 58.200 -0.027 0.000 0.847 203 S CB 1.970 65.152 63.200 -0.029 0.000 1.169 203 S HN 0.163 nan 8.310 nan 0.000 0.501 204 K N 0.699 121.089 120.400 -0.017 0.000 2.482 204 K HA 0.711 5.032 4.320 0.002 0.000 0.251 204 K C -1.243 175.360 176.600 0.005 0.000 0.936 204 K CA -0.032 56.249 56.287 -0.009 0.000 0.791 204 K CB 1.582 34.078 32.500 -0.007 0.000 1.213 204 K HN 0.600 nan 8.250 nan 0.000 0.428 205 M N 0.384 119.994 119.600 0.016 0.000 2.716 205 M HA 0.429 4.910 4.480 0.002 0.000 0.278 205 M C -0.598 175.739 176.300 0.062 0.000 1.281 205 M CA -1.022 54.305 55.300 0.045 0.000 0.814 205 M CB 2.439 35.082 32.600 0.071 0.000 1.719 205 M HN 0.702 nan 8.290 nan 0.000 0.457 206 T N -0.711 113.899 114.554 0.094 0.000 2.909 206 T HA 0.321 4.672 4.350 0.002 0.000 0.286 206 T C 0.618 175.404 174.700 0.143 0.000 1.002 206 T CA -0.846 61.322 62.100 0.112 0.000 1.074 206 T CB 1.165 70.119 68.868 0.143 0.000 0.984 206 T HN 0.590 nan 8.240 nan 0.000 0.495 207 L N 1.185 122.488 121.223 0.134 0.000 2.187 207 L HA -0.053 4.288 4.340 0.002 0.000 0.213 207 L C 2.280 179.265 176.870 0.192 0.000 1.100 207 L CA 2.056 56.986 54.840 0.149 0.000 0.765 207 L CB -1.459 40.670 42.059 0.116 0.000 0.904 207 L HN 1.026 nan 8.230 nan 0.000 0.437 208 H N -0.649 118.483 119.070 0.103 0.000 2.357 208 H HA -0.104 4.453 4.556 0.002 0.000 0.301 208 H C 2.050 177.448 175.328 0.117 0.000 1.082 208 H CA 2.344 58.447 56.048 0.092 0.000 1.342 208 H CB -0.149 29.650 29.762 0.063 0.000 1.389 208 H HN 0.518 nan 8.280 nan 0.000 0.511 209 N N -1.285 117.418 118.700 0.006 0.000 2.188 209 N HA -0.173 4.568 4.740 0.002 0.000 0.184 209 N C 1.342 176.902 175.510 0.083 0.000 1.018 209 N CA 0.874 53.914 53.050 -0.015 0.000 0.858 209 N CB -0.172 38.366 38.487 0.085 0.000 0.989 209 N HN 0.294 nan 8.380 nan 0.000 0.426 210 Y N 1.604 121.942 120.300 0.062 0.000 2.181 210 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 210 Y C 2.053 178.104 175.900 0.252 0.000 1.146 210 Y CA 1.050 59.258 58.100 0.179 0.000 1.164 210 Y CB -0.328 38.214 38.460 0.135 0.000 0.982 210 Y HN -0.174 nan 8.280 nan 0.000 0.515 211 V N 0.533 120.533 119.914 0.143 0.000 2.515 211 V HA -0.278 3.843 4.120 0.002 0.000 0.250 211 V C 2.344 178.433 176.094 -0.008 0.000 1.058 211 V CA 2.174 64.503 62.300 0.049 0.000 1.064 211 V CB -0.671 31.173 31.823 0.035 0.000 0.675 211 V HN 0.298 nan 8.190 nan 0.000 0.461 212 K N -0.314 120.038 120.400 -0.081 0.000 2.057 212 K HA -0.235 4.087 4.320 0.002 0.000 0.206 212 K C 2.287 178.867 176.600 -0.034 0.000 1.050 212 K CA 1.910 58.140 56.287 -0.096 0.000 0.935 212 K CB -0.352 32.039 32.500 -0.181 0.000 0.715 212 K HN 0.565 nan 8.250 nan 0.000 0.439 213 Y N 0.039 120.264 120.300 -0.125 0.000 2.242 213 Y HA -0.198 4.353 4.550 0.001 0.000 0.291 213 Y C 1.768 177.567 175.900 -0.168 0.000 1.137 213 Y CA 1.521 59.537 58.100 -0.140 0.000 1.181 213 Y CB -0.449 37.917 38.460 -0.157 0.000 0.989 213 Y HN 0.109 nan 8.280 nan 0.000 0.527 214 F N 0.698 120.285 119.950 -0.604 0.000 2.075 214 F HA -0.209 4.320 4.527 0.002 0.000 0.297 214 F C 2.041 177.615 175.800 -0.376 0.000 1.113 214 F CA 2.047 59.680 58.000 -0.611 0.000 1.218 214 F CB -0.233 38.539 39.000 -0.380 0.000 0.984 214 F HN 0.026 nan 8.300 nan 0.000 0.472 215 M N -0.084 119.534 119.600 0.029 0.000 2.659 215 M HA -0.044 4.437 4.480 0.002 0.000 0.243 215 M C -0.015 176.218 176.300 -0.113 0.000 1.111 215 M CA 0.111 55.407 55.300 -0.006 0.000 1.070 215 M CB -0.720 31.906 32.600 0.043 0.000 1.525 215 M HN 0.029 nan 8.290 nan 0.000 0.517 216 N N 2.127 120.715 118.700 -0.188 0.000 2.411 216 N HA 0.109 4.850 4.740 0.002 0.000 0.259 216 N C -1.522 173.867 175.510 -0.202 0.000 1.103 216 N CA -1.920 51.033 53.050 -0.162 0.000 0.954 216 N CB 0.993 39.395 38.487 -0.141 0.000 1.085 216 N HN -0.078 nan 8.380 nan 0.000 0.485 217 P HA -0.158 nan 4.420 nan 0.000 0.216 217 P C -0.109 177.113 177.300 -0.130 0.000 1.153 217 P CA 1.408 64.428 63.100 -0.133 0.000 0.858 217 P CB -0.422 31.226 31.700 -0.087 0.000 0.789 218 N N 1.311 119.950 118.700 -0.101 0.000 2.508 218 N HA 0.141 4.882 4.740 0.002 0.000 0.253 218 N C 0.025 175.485 175.510 -0.083 0.000 1.145 218 N CA -0.385 52.620 53.050 -0.075 0.000 0.973 218 N CB -0.904 37.557 38.487 -0.042 0.000 1.305 218 N HN 0.203 nan 8.380 nan 0.000 0.506 219 R N 2.383 122.819 120.500 -0.108 0.000 2.220 219 R HA 0.199 4.540 4.340 0.002 0.000 0.340 219 R C -0.931 175.389 176.300 0.034 0.000 1.076 219 R CA -1.251 54.798 56.100 -0.086 0.000 0.920 219 R CB 1.294 31.481 30.300 -0.188 0.000 1.062 219 R HN 0.605 nan 8.270 nan 0.000 0.469 220 P HA -0.098 nan 4.420 nan 0.000 0.217 220 P C -0.289 177.068 177.300 0.096 0.000 1.151 220 P CA 1.195 64.344 63.100 0.081 0.000 0.828 220 P CB 0.630 32.378 31.700 0.081 0.000 0.788 221 K N -0.728 119.770 120.400 0.163 0.000 2.477 221 K HA 0.459 4.780 4.320 0.002 0.000 0.255 221 K C -1.227 175.497 176.600 0.206 0.000 0.952 221 K CA -0.947 55.416 56.287 0.127 0.000 0.826 221 K CB 3.183 35.715 32.500 0.053 0.000 1.331 221 K HN -0.356 nan 8.250 nan 0.000 0.437 222 V N 4.403 124.407 119.914 0.150 0.000 2.408 222 V HA 0.287 4.408 4.120 0.002 0.000 0.267 222 V C -0.346 175.852 176.094 0.174 0.000 1.047 222 V CA -0.335 62.078 62.300 0.188 0.000 0.937 222 V CB 0.217 32.122 31.823 0.138 0.000 0.999 222 V HN 0.477 nan 8.190 nan 0.000 0.472 223 L N 4.784 126.167 121.223 0.267 0.000 2.362 223 L HA 0.620 4.961 4.340 0.002 0.000 0.275 223 L C -0.450 176.644 176.870 0.373 0.000 0.998 223 L CA -0.550 54.403 54.840 0.189 0.000 0.820 223 L CB 2.133 44.131 42.059 -0.102 0.000 1.270 223 L HN 0.534 nan 8.230 nan 0.000 0.415 224 N N 1.364 120.194 118.700 0.218 0.000 2.269 224 N HA 0.590 5.331 4.740 0.002 0.000 0.304 224 N C -1.484 174.021 175.510 -0.007 0.000 1.072 224 N CA -0.394 52.759 53.050 0.170 0.000 0.802 224 N CB 2.462 41.013 38.487 0.106 0.000 1.348 224 N HN 0.241 nan 8.380 nan 0.000 0.484 225 V N 5.015 124.871 119.914 -0.095 0.000 2.378 225 V HA 0.353 4.474 4.120 0.002 0.000 0.288 225 V C 0.976 177.017 176.094 -0.089 0.000 1.016 225 V CA -0.522 61.650 62.300 -0.215 0.000 0.840 225 V CB 0.850 32.389 31.823 -0.473 0.000 0.994 225 V HN 0.785 nan 8.190 nan 0.000 0.431 226 I N 0.551 121.090 120.570 -0.052 0.000 4.327 226 I HA 0.351 4.522 4.170 0.002 0.000 0.331 226 I C 0.823 176.961 176.117 0.035 0.000 1.348 226 I CA 0.365 61.656 61.300 -0.015 0.000 1.152 226 I CB 1.132 39.105 38.000 -0.045 0.000 1.151 226 I HN 0.399 nan 8.210 nan 0.000 0.410 227 S N 1.884 117.632 115.700 0.080 0.000 2.664 227 S HA 0.342 4.813 4.470 0.002 0.000 0.245 227 S C 0.172 174.958 174.600 0.310 0.000 1.019 227 S CA -0.385 57.953 58.200 0.230 0.000 0.996 227 S CB 0.112 63.394 63.200 0.136 0.000 0.878 227 S HN 0.327 nan 8.310 nan 0.000 0.493 228 L N 3.605 124.970 121.223 0.236 0.000 2.462 228 L HA 0.328 4.669 4.340 0.002 0.000 0.283 228 L C 0.097 177.050 176.870 0.138 0.000 1.166 228 L CA 0.342 55.279 54.840 0.161 0.000 0.964 228 L CB -0.271 41.852 42.059 0.107 0.000 1.294 228 L HN -0.027 nan 8.230 nan 0.000 0.449 229 E N 4.561 124.696 120.200 -0.108 0.000 2.152 229 E HA 0.082 4.433 4.350 0.002 0.000 0.285 229 E C -0.426 176.076 176.600 -0.163 0.000 1.043 229 E CA -0.232 55.881 56.400 -0.478 0.000 0.839 229 E CB 0.556 29.847 29.700 -0.682 0.000 1.069 229 E HN 0.559 nan 8.360 nan 0.000 0.399 230 F N 1.828 121.701 119.950 -0.128 0.000 2.791 230 F HA 0.246 4.773 4.527 0.001 0.000 0.308 230 F C 1.241 176.997 175.800 -0.073 0.000 1.138 230 F CA -0.439 57.529 58.000 -0.054 0.000 1.294 230 F CB -0.242 38.776 39.000 0.030 0.000 0.975 230 F HN 0.210 nan 8.300 nan 0.000 0.512 231 S N -0.502 114.982 115.700 -0.360 0.000 2.423 231 S HA -0.200 4.271 4.470 0.002 0.000 0.231 231 S C 1.050 175.488 174.600 -0.270 0.000 1.014 231 S CA 1.049 59.050 58.200 -0.332 0.000 0.965 231 S CB -0.660 62.294 63.200 -0.409 0.000 0.785 231 S HN 0.581 nan 8.310 nan 0.000 0.495 232 D N 2.084 122.341 120.400 -0.239 0.000 2.538 232 D HA 0.163 4.804 4.640 0.002 0.000 0.234 232 D C 0.542 176.818 176.300 -0.040 0.000 1.191 232 D CA 0.025 53.914 54.000 -0.185 0.000 0.828 232 D CB -0.442 40.248 40.800 -0.184 0.000 0.981 232 D HN 0.523 nan 8.370 nan 0.000 0.490 233 T N -6.125 108.452 114.554 0.039 0.000 2.865 233 T HA 0.571 4.922 4.350 0.002 0.000 0.294 233 T C 1.284 176.065 174.700 0.134 0.000 1.119 233 T CA -0.260 61.903 62.100 0.104 0.000 1.007 233 T CB 1.669 70.638 68.868 0.168 0.000 1.225 233 T HN -0.062 nan 8.240 nan 0.000 0.515 234 K N 0.346 120.835 120.400 0.149 0.000 2.152 234 K HA 0.035 4.356 4.320 0.002 0.000 0.206 234 K C 2.122 178.869 176.600 0.245 0.000 1.048 234 K CA 1.985 58.384 56.287 0.185 0.000 0.933 234 K CB -1.180 31.435 32.500 0.191 0.000 0.721 234 K HN 0.819 nan 8.250 nan 0.000 0.447 235 M N 0.456 120.199 119.600 0.238 0.000 2.549 235 M HA -0.054 4.427 4.480 0.002 0.000 0.260 235 M C 2.290 178.637 176.300 0.079 0.000 1.076 235 M CA 1.347 56.666 55.300 0.032 0.000 1.090 235 M CB -0.089 32.436 32.600 -0.126 0.000 1.418 235 M HN 0.421 nan 8.290 nan 0.000 0.486 236 S N 0.840 116.707 115.700 0.278 0.000 2.383 236 S HA -0.194 4.277 4.470 0.002 0.000 0.229 236 S C 1.415 176.088 174.600 0.121 0.000 1.030 236 S CA 1.849 60.230 58.200 0.301 0.000 1.002 236 S CB -0.254 63.028 63.200 0.136 0.000 0.829 236 S HN 0.693 nan 8.310 nan 0.000 0.467 237 E N 0.496 120.729 120.200 0.056 0.000 2.333 237 E HA -0.032 4.319 4.350 0.002 0.000 0.198 237 E C 1.664 178.229 176.600 -0.059 0.000 1.007 237 E CA 0.833 57.236 56.400 0.005 0.000 0.845 237 E CB -0.169 29.546 29.700 0.025 0.000 0.766 237 E HN 0.537 nan 8.360 nan 0.000 0.507 238 L N 0.287 121.433 121.223 -0.129 0.000 2.509 238 L HA 0.078 4.419 4.340 0.002 0.000 0.222 238 L C 0.159 176.875 176.870 -0.257 0.000 1.123 238 L CA 0.032 54.714 54.840 -0.264 0.000 0.856 238 L CB 0.427 42.173 42.059 -0.521 0.000 0.985 238 L HN -0.088 nan 8.230 nan 0.000 0.456 239 V N 0.031 119.869 119.914 -0.127 0.000 2.531 239 V HA 0.592 4.713 4.120 0.002 0.000 0.301 239 V C -0.046 176.008 176.094 -0.067 0.000 1.034 239 V CA -0.561 61.672 62.300 -0.113 0.000 0.865 239 V CB 1.492 33.336 31.823 0.034 0.000 0.995 239 V HN 0.160 nan 8.190 nan 0.000 0.424 240 E N 3.060 123.182 120.200 -0.130 0.000 2.199 240 E HA 0.706 5.057 4.350 0.002 0.000 0.265 240 E C -0.445 176.024 176.600 -0.219 0.000 0.882 240 E CA -0.455 55.865 56.400 -0.133 0.000 0.759 240 E CB 1.943 31.561 29.700 -0.137 0.000 1.148 240 E HN 1.255 nan 8.360 nan 0.000 0.412 241 V N -0.588 119.186 119.914 -0.234 0.000 3.083 241 V HA 0.683 4.804 4.120 0.002 0.000 0.306 241 V C -2.448 173.318 176.094 -0.546 0.000 1.077 241 V CA -2.244 59.749 62.300 -0.511 0.000 1.073 241 V CB 1.047 32.660 31.823 -0.349 0.000 1.081 241 V HN 0.563 nan 8.190 nan 0.000 0.474 242 P HA 0.053 nan 4.420 nan 0.000 0.261 242 P C 0.104 177.210 177.300 -0.322 0.000 1.173 242 P CA 0.410 63.238 63.100 -0.452 0.000 0.760 242 P CB 0.279 31.769 31.700 -0.350 0.000 0.783 243 D N 2.571 122.831 120.400 -0.234 0.000 2.158 243 D HA -0.178 4.463 4.640 0.002 0.000 0.197 243 D C 1.625 177.800 176.300 -0.208 0.000 0.995 243 D CA 1.247 55.131 54.000 -0.193 0.000 0.846 243 D CB -0.267 40.441 40.800 -0.154 0.000 0.941 243 D HN 0.314 nan 8.370 nan 0.000 0.456 244 I N 1.018 121.449 120.570 -0.232 0.000 2.286 244 I HA -0.188 3.983 4.170 0.002 0.000 0.248 244 I C 2.096 177.998 176.117 -0.358 0.000 1.115 244 I CA 0.940 62.077 61.300 -0.271 0.000 1.392 244 I CB -0.309 37.486 38.000 -0.340 0.000 1.065 244 I HN -0.084 nan 8.210 nan 0.000 0.418 245 A N -0.033 122.537 122.820 -0.416 0.000 1.873 245 A HA -0.241 4.080 4.320 0.002 0.000 0.215 245 A C 2.462 179.728 177.584 -0.529 0.000 1.186 245 A CA 1.846 53.406 52.037 -0.795 0.000 0.616 245 A CB -0.705 18.000 19.000 -0.493 0.000 0.823 245 A HN 0.420 nan 8.150 nan 0.000 0.442 246 K N -0.730 119.499 120.400 -0.284 0.000 2.147 246 K HA -0.175 4.146 4.320 0.002 0.000 0.205 246 K C 2.098 178.628 176.600 -0.116 0.000 1.049 246 K CA 1.654 57.855 56.287 -0.144 0.000 0.936 246 K CB -0.059 32.372 32.500 -0.115 0.000 0.722 246 K HN 0.289 nan 8.250 nan 0.000 0.446 247 K N 0.738 121.049 120.400 -0.150 0.000 2.062 247 K HA -0.019 4.303 4.320 0.002 0.000 0.205 247 K C 1.738 178.308 176.600 -0.050 0.000 1.051 247 K CA 1.111 57.339 56.287 -0.098 0.000 0.941 247 K CB 0.037 32.471 32.500 -0.111 0.000 0.719 247 K HN 0.091 nan 8.250 nan 0.000 0.440 248 L N 0.184 121.358 121.223 -0.081 0.000 2.270 248 L HA 0.078 4.419 4.340 0.002 0.000 0.210 248 L C 0.889 177.912 176.870 0.257 0.000 1.104 248 L CA -0.037 54.852 54.840 0.081 0.000 0.804 248 L CB -0.321 41.773 42.059 0.058 0.000 0.937 248 L HN 0.065 nan 8.230 nan 0.000 0.450 249 S N -0.352 115.435 115.700 0.145 0.000 2.626 249 S HA -0.149 4.322 4.470 0.002 0.000 0.303 249 S C 0.839 175.684 174.600 0.408 0.000 1.256 249 S CA -0.277 58.115 58.200 0.320 0.000 1.069 249 S CB 0.239 63.570 63.200 0.219 0.000 0.807 249 S HN 0.240 nan 8.310 nan 0.000 0.500 250 W N 4.045 125.537 121.300 0.319 0.000 2.363 250 W HA -0.036 4.625 4.660 0.001 0.000 0.296 250 W C 2.281 178.992 176.519 0.319 0.000 1.212 250 W CA 0.432 57.987 57.345 0.350 0.000 1.260 250 W CB -1.289 28.433 29.460 0.437 0.000 1.131 250 W HN 0.631 nan 8.180 nan 0.000 0.530 251 V N 0.123 120.387 119.914 0.583 0.000 2.515 251 V HA -0.209 3.913 4.120 0.002 0.000 0.250 251 V C 2.292 178.546 176.094 0.267 0.000 1.058 251 V CA 1.724 64.287 62.300 0.438 0.000 1.064 251 V CB -0.525 31.449 31.823 0.252 0.000 0.675 251 V HN 0.009 nan 8.190 nan 0.000 0.461 252 E N 0.247 120.558 120.200 0.185 0.000 2.208 252 E HA -0.102 4.249 4.350 0.002 0.000 0.193 252 E C 1.755 178.348 176.600 -0.012 0.000 0.988 252 E CA 0.812 57.261 56.400 0.081 0.000 0.828 252 E CB -0.126 29.607 29.700 0.054 0.000 0.763 252 E HN 0.612 nan 8.360 nan 0.000 0.478 253 N N -0.949 117.661 118.700 -0.150 0.000 2.348 253 N HA -0.001 4.740 4.740 0.002 0.000 0.183 253 N C 0.509 175.706 175.510 -0.521 0.000 1.094 253 N CA 0.354 53.132 53.050 -0.453 0.000 0.885 253 N CB 0.425 38.431 38.487 -0.802 0.000 1.065 253 N HN 0.188 nan 8.380 nan 0.000 0.472 254 Y N -1.762 118.632 120.300 0.158 0.000 2.563 254 Y HA 0.276 4.827 4.550 0.002 0.000 0.250 254 Y C 0.183 176.079 175.900 -0.006 0.000 1.126 254 Y CA -1.317 56.816 58.100 0.056 0.000 1.231 254 Y CB 0.041 38.516 38.460 0.025 0.000 1.288 254 Y HN 0.044 nan 8.280 nan 0.000 0.537 255 W N 5.554 126.887 121.300 0.055 0.000 2.358 255 W HA 0.352 5.013 4.660 0.001 0.000 0.307 255 W C -2.582 173.837 176.519 -0.167 0.000 1.203 255 W CA -2.225 55.099 57.345 -0.035 0.000 1.279 255 W CB 0.946 30.467 29.460 0.101 0.000 1.264 255 W HN 0.038 nan 8.180 nan 0.000 0.474 256 P HA -0.073 nan 4.420 nan 0.000 0.269 256 P C 0.485 177.712 177.300 -0.121 0.000 1.217 256 P CA 0.513 63.355 63.100 -0.430 0.000 0.783 256 P CB 0.755 32.046 31.700 -0.682 0.000 0.898 257 D N -0.058 120.312 120.400 -0.051 0.000 2.340 257 D HA -0.066 4.576 4.640 0.002 0.000 0.220 257 D C -0.010 176.299 176.300 0.015 0.000 1.039 257 D CA 0.337 54.359 54.000 0.038 0.000 0.866 257 D CB -0.400 40.418 40.800 0.029 0.000 0.913 257 D HN 0.374 nan 8.370 nan 0.000 0.523 258 D N -0.660 119.707 120.400 -0.054 0.000 2.952 258 D HA 0.111 4.752 4.640 0.002 0.000 0.373 258 D C -0.670 175.573 176.300 -0.095 0.000 1.360 258 D CA -0.519 53.449 54.000 -0.054 0.000 0.788 258 D CB -0.183 40.580 40.800 -0.062 0.000 1.192 258 D HN -0.043 nan 8.370 nan 0.000 0.462 259 S N -0.187 115.463 115.700 -0.083 0.000 2.617 259 S HA 0.374 4.845 4.470 0.002 0.000 0.283 259 S C 1.531 176.056 174.600 -0.125 0.000 1.189 259 S CA -0.311 57.806 58.200 -0.139 0.000 1.036 259 S CB 1.564 64.689 63.200 -0.126 0.000 1.014 259 S HN 0.175 nan 8.310 nan 0.000 0.522 260 V N 1.810 121.519 119.914 -0.342 0.000 2.871 260 V HA 0.268 4.389 4.120 0.002 0.000 0.256 260 V C 0.434 176.427 176.094 -0.168 0.000 1.082 260 V CA 0.569 62.708 62.300 -0.268 0.000 1.105 260 V CB -1.204 30.403 31.823 -0.360 0.000 0.713 260 V HN 0.633 nan 8.190 nan 0.000 0.473 261 F N 3.317 123.242 119.950 -0.042 0.000 2.484 261 F HA 0.500 5.028 4.527 0.002 0.000 0.360 261 F C -1.784 174.036 175.800 0.034 0.000 1.101 261 F CA -3.397 54.462 58.000 -0.235 0.000 1.251 261 F CB -0.554 38.240 39.000 -0.344 0.000 1.132 261 F HN 0.060 nan 8.300 nan 0.000 0.570 262 P HA 0.052 nan 4.420 nan 0.000 0.276 262 P C -0.547 176.728 177.300 -0.041 0.000 1.243 262 P CA -0.589 62.586 63.100 0.125 0.000 0.768 262 P CB 0.867 32.663 31.700 0.159 0.000 0.856 263 K N 6.310 126.577 120.400 -0.221 0.000 2.511 263 K HA 0.045 4.366 4.320 0.002 0.000 0.280 263 K C -1.851 174.118 176.600 -1.052 0.000 1.008 263 K CA -1.030 54.648 56.287 -1.015 0.000 1.050 263 K CB -0.169 31.769 32.500 -0.936 0.000 0.889 263 K HN 0.361 nan 8.250 nan 0.000 0.484 264 P HA 0.041 nan 4.420 nan 0.000 0.276 264 P C -1.131 175.661 177.300 -0.848 0.000 1.235 264 P CA 0.053 62.682 63.100 -0.785 0.000 0.772 264 P CB 0.297 31.466 31.700 -0.886 0.000 0.871 265 F N 2.935 122.752 119.950 -0.222 0.000 2.443 265 F HA 0.180 4.709 4.527 0.003 0.000 0.369 265 F C 0.770 176.488 175.800 -0.136 0.000 1.090 265 F CA -0.577 57.327 58.000 -0.159 0.000 1.129 265 F CB 1.188 40.098 39.000 -0.150 0.000 1.367 265 F HN 0.089 nan 8.300 nan 0.000 0.465 266 V N 0.238 120.233 119.914 0.135 0.000 2.967 266 V HA 0.202 4.323 4.120 0.002 0.000 0.364 266 V C 0.573 176.955 176.094 0.480 0.000 1.373 266 V CA -0.257 62.252 62.300 0.349 0.000 1.193 266 V CB 0.302 32.446 31.823 0.534 0.000 1.236 266 V HN 0.613 nan 8.190 nan 0.000 0.582 267 Q N 0.683 120.653 119.800 0.284 0.000 2.378 267 Q HA 0.338 4.679 4.340 0.002 0.000 0.216 267 Q C 0.079 176.269 176.000 0.317 0.000 0.892 267 Q CA 0.303 56.328 55.803 0.369 0.000 0.931 267 Q CB 0.800 29.724 28.738 0.310 0.000 1.086 267 Q HN 0.697 nan 8.270 nan 0.000 0.528 268 K N 0.597 120.982 120.400 -0.025 0.000 2.640 268 K HA 0.449 4.770 4.320 0.002 0.000 0.245 268 K C -1.770 174.510 176.600 -0.534 0.000 0.962 268 K CA -0.315 55.811 56.287 -0.268 0.000 0.896 268 K CB 1.381 33.431 32.500 -0.751 0.000 1.147 268 K HN -0.091 nan 8.250 nan 0.000 0.445 269 Y N 0.383 120.637 120.300 -0.076 0.000 2.429 269 Y HA 0.357 4.909 4.550 0.003 0.000 0.342 269 Y C -0.102 175.947 175.900 0.250 0.000 1.004 269 Y CA -0.982 57.157 58.100 0.065 0.000 1.075 269 Y CB 1.738 40.209 38.460 0.019 0.000 1.214 269 Y HN 0.509 nan 8.280 nan 0.000 0.455 270 C N 5.563 125.113 119.300 0.416 0.000 2.281 270 C HA 0.792 5.253 4.460 0.002 0.000 0.325 270 C C -1.105 173.804 174.990 -0.135 0.000 1.282 270 C CA -0.828 58.173 59.018 -0.028 0.000 1.640 270 C CB -1.541 26.175 27.740 -0.041 0.000 2.288 270 C HN 0.694 nan 8.230 nan 0.000 0.507 271 L N 7.383 128.412 121.223 -0.323 0.000 2.296 271 L HA 0.699 5.040 4.340 0.002 0.000 0.286 271 L C 0.075 176.802 176.870 -0.239 0.000 1.023 271 L CA 0.077 54.796 54.840 -0.203 0.000 0.812 271 L CB 1.419 43.394 42.059 -0.141 0.000 1.223 271 L HN 0.624 nan 8.230 nan 0.000 0.421 272 M N 2.284 121.815 119.600 -0.116 0.000 2.327 272 M HA 0.776 5.257 4.480 0.002 0.000 0.298 272 M C -0.143 176.290 176.300 0.220 0.000 1.065 272 M CA -0.376 54.916 55.300 -0.014 0.000 0.916 272 M CB 2.458 35.057 32.600 -0.002 0.000 1.630 272 M HN 0.683 nan 8.290 nan 0.000 0.442 273 G N 1.375 110.381 108.800 0.343 0.000 2.733 273 G HA2 0.660 4.621 3.960 0.002 0.000 0.297 273 G HA3 0.660 4.621 3.960 0.002 0.000 0.297 273 G C -1.228 173.917 174.900 0.408 0.000 1.422 273 G CA -0.760 44.576 45.100 0.393 0.000 0.942 273 G HN 0.726 nan 8.290 nan 0.000 0.510 274 V N -0.431 119.663 119.914 0.300 0.000 2.785 274 V HA 0.668 4.789 4.120 0.002 0.000 0.300 274 V C 0.621 176.778 176.094 0.105 0.000 1.062 274 V CA -0.901 61.449 62.300 0.083 0.000 1.029 274 V CB 1.435 33.242 31.823 -0.026 0.000 1.024 274 V HN 1.010 nan 8.190 nan 0.000 0.477 275 Q N 1.559 121.395 119.800 0.059 0.000 2.310 275 Q HA -0.005 4.336 4.340 0.002 0.000 0.315 275 Q C 0.133 176.187 176.000 0.090 0.000 1.081 275 Q CA 1.293 57.143 55.803 0.079 0.000 0.981 275 Q CB 0.005 28.774 28.738 0.051 0.000 1.184 275 Q HN 1.031 nan 8.270 nan 0.000 0.389 276 D N 0.564 121.033 120.400 0.115 0.000 2.839 276 D HA -0.152 4.489 4.640 0.002 0.000 0.194 276 D C -0.775 175.629 176.300 0.174 0.000 0.988 276 D CA 1.390 55.470 54.000 0.133 0.000 1.009 276 D CB -1.358 39.503 40.800 0.101 0.000 1.067 276 D HN 0.689 nan 8.370 nan 0.000 0.444 277 S N -0.111 115.693 115.700 0.174 0.000 2.576 277 S HA 0.473 4.944 4.470 0.002 0.000 0.276 277 S C -0.294 174.447 174.600 0.236 0.000 1.339 277 S CA -0.502 57.810 58.200 0.187 0.000 1.039 277 S CB 1.664 64.966 63.200 0.170 0.000 0.902 277 S HN 0.337 nan 8.310 nan 0.000 0.516 278 Y N 0.595 120.935 120.300 0.068 0.000 2.504 278 Y HA 0.516 5.067 4.550 0.002 0.000 0.344 278 Y C -0.995 174.911 175.900 0.010 0.000 1.023 278 Y CA -0.537 57.600 58.100 0.062 0.000 1.020 278 Y CB 1.979 40.517 38.460 0.129 0.000 1.282 278 Y HN 0.782 nan 8.280 nan 0.000 0.454 279 T N 5.608 119.694 114.554 -0.780 0.000 2.786 279 T HA 0.202 4.553 4.350 0.002 0.000 0.283 279 T C -0.949 173.130 174.700 -1.035 0.000 0.992 279 T CA -0.543 61.163 62.100 -0.656 0.000 0.954 279 T CB 0.876 69.518 68.868 -0.377 0.000 0.934 279 T HN 0.588 nan 8.240 nan 0.000 0.440 280 D N 1.007 121.046 120.400 -0.603 0.000 2.371 280 D HA 0.219 4.860 4.640 0.002 0.000 0.242 280 D C -0.062 176.190 176.300 -0.081 0.000 1.218 280 D CA -0.702 53.143 54.000 -0.259 0.000 0.945 280 D CB 0.399 41.332 40.800 0.222 0.000 1.137 280 D HN 0.308 nan 8.370 nan 0.000 0.464 281 F N 2.002 122.066 119.950 0.189 0.000 2.602 281 F HA 0.119 4.647 4.527 0.002 0.000 0.385 281 F C 1.142 177.082 175.800 0.233 0.000 1.063 281 F CA 0.740 58.769 58.000 0.048 0.000 1.233 281 F CB 0.017 38.901 39.000 -0.194 0.000 1.067 281 F HN 0.247 nan 8.300 nan 0.000 0.564 282 H N 2.005 121.076 119.070 0.000 0.000 2.960 282 H HA 0.626 5.183 4.556 0.002 0.000 0.323 282 H C -1.560 173.604 175.328 -0.273 0.000 1.326 282 H CA -1.294 54.764 56.048 0.016 0.000 1.124 282 H CB 1.228 30.967 29.762 -0.039 0.000 1.853 282 H HN 0.451 nan 8.280 nan 0.000 0.536 283 I N 1.947 122.419 120.570 -0.164 0.000 2.418 283 I HA 0.106 4.277 4.170 0.002 0.000 0.287 283 I C -0.491 175.649 176.117 0.038 0.000 1.008 283 I CA -0.810 60.380 61.300 -0.185 0.000 1.104 283 I CB 1.730 39.570 38.000 -0.266 0.000 1.264 283 I HN 0.397 nan 8.210 nan 0.000 0.438 284 D N 6.238 126.675 120.400 0.063 0.000 2.548 284 D HA -0.028 4.613 4.640 0.002 0.000 0.231 284 D C -0.015 176.210 176.300 -0.125 0.000 1.142 284 D CA 0.401 54.387 54.000 -0.023 0.000 0.866 284 D CB 0.457 41.123 40.800 -0.223 0.000 1.190 284 D HN 0.265 nan 8.370 nan 0.000 0.469 285 F N -0.892 119.096 119.950 0.064 0.000 2.623 285 F HA 0.213 4.741 4.527 0.002 0.000 0.381 285 F C 1.573 177.381 175.800 0.014 0.000 1.081 285 F CA -0.370 57.653 58.000 0.038 0.000 1.293 285 F CB -0.356 38.697 39.000 0.089 0.000 1.006 285 F HN 0.502 nan 8.300 nan 0.000 0.578 286 G N 1.499 110.349 108.800 0.083 0.000 2.187 286 G HA2 0.049 4.010 3.960 0.002 0.000 0.261 286 G HA3 0.049 4.010 3.960 0.002 0.000 0.261 286 G C 1.030 175.844 174.900 -0.143 0.000 1.000 286 G CA 0.500 45.527 45.100 -0.123 0.000 0.718 286 G HN 2.619 nan 8.290 nan 0.000 0.519 287 G N -0.944 107.769 108.800 -0.144 0.000 2.273 287 G HA2 0.084 4.045 3.960 0.002 0.000 0.280 287 G HA3 0.084 4.045 3.960 0.002 0.000 0.280 287 G C 0.656 175.408 174.900 -0.246 0.000 1.047 287 G CA 1.309 46.310 45.100 -0.164 0.000 0.869 287 G HN 2.409 nan 8.290 nan 0.000 0.502 288 T N -1.734 112.628 114.554 -0.321 0.000 2.899 288 T HA 0.660 5.011 4.350 0.002 0.000 0.295 288 T C 0.809 175.254 174.700 -0.426 0.000 1.033 288 T CA 0.170 62.030 62.100 -0.401 0.000 1.084 288 T CB 1.826 70.437 68.868 -0.429 0.000 0.979 288 T HN 0.399 nan 8.240 nan 0.000 0.532 289 S N 0.285 115.636 115.700 -0.580 0.000 2.669 289 S HA 0.651 5.122 4.470 0.002 0.000 0.270 289 S C -0.299 173.952 174.600 -0.582 0.000 1.225 289 S CA -0.803 57.055 58.200 -0.569 0.000 0.991 289 S CB 1.337 64.156 63.200 -0.635 0.000 0.987 289 S HN 0.908 nan 8.310 nan 0.000 0.552 290 V N 2.504 122.269 119.914 -0.248 0.000 2.932 290 V HA 0.685 4.806 4.120 0.002 0.000 0.307 290 V C -1.949 174.260 176.094 0.192 0.000 1.147 290 V CA -0.844 61.424 62.300 -0.054 0.000 0.951 290 V CB 1.740 33.468 31.823 -0.158 0.000 1.031 290 V HN 0.970 nan 8.190 nan 0.000 0.426 291 W N 5.435 126.853 121.300 0.197 0.000 2.606 291 W HA 0.733 5.394 4.660 0.001 0.000 0.332 291 W C -2.185 174.343 176.519 0.014 0.000 1.052 291 W CA -1.289 56.002 57.345 -0.091 0.000 1.223 291 W CB 1.305 30.719 29.460 -0.078 0.000 1.383 291 W HN 0.733 nan 8.180 nan 0.000 0.524 292 Y N 2.904 123.092 120.300 -0.185 0.000 2.361 292 Y HA 0.306 4.857 4.550 0.002 0.000 0.328 292 Y C -1.474 174.453 175.900 0.044 0.000 1.044 292 Y CA -0.837 57.159 58.100 -0.174 0.000 1.085 292 Y CB 1.534 39.877 38.460 -0.196 0.000 1.194 292 Y HN 0.664 nan 8.280 nan 0.000 0.438 293 H N 4.322 123.338 119.070 -0.090 0.000 2.547 293 H HA 0.675 5.233 4.556 0.002 0.000 0.342 293 H C -1.639 173.654 175.328 -0.059 0.000 1.048 293 H CA -0.646 55.438 56.048 0.059 0.000 1.204 293 H CB 1.389 31.310 29.762 0.265 0.000 1.493 293 H HN 0.475 nan 8.280 nan 0.000 0.511 294 V N 7.348 127.024 119.914 -0.397 0.000 2.461 294 V HA 0.003 4.124 4.120 0.002 0.000 0.275 294 V C 0.951 176.920 176.094 -0.208 0.000 1.047 294 V CA -0.218 61.930 62.300 -0.255 0.000 0.955 294 V CB 1.007 32.762 31.823 -0.112 0.000 0.988 294 V HN 0.774 nan 8.190 nan 0.000 0.471 295 L N 6.684 127.879 121.223 -0.046 0.000 2.084 295 L HA 0.284 4.625 4.340 0.002 0.000 0.202 295 L C 0.411 177.406 176.870 0.209 0.000 1.074 295 L CA 1.382 56.311 54.840 0.149 0.000 0.757 295 L CB 0.072 42.262 42.059 0.219 0.000 0.918 295 L HN 0.767 nan 8.230 nan 0.000 0.444 296 W N -2.078 119.295 121.300 0.122 0.000 3.296 296 W HA 0.565 5.225 4.660 0.001 0.000 0.314 296 W C -0.046 176.532 176.519 0.097 0.000 1.238 296 W CA -0.660 56.748 57.345 0.105 0.000 1.193 296 W CB -0.058 29.471 29.460 0.116 0.000 1.383 296 W HN 0.359 nan 8.180 nan 0.000 0.545 297 G N 1.142 110.187 108.800 0.408 0.000 2.500 297 G HA2 -0.000 3.961 3.960 0.002 0.000 0.209 297 G HA3 -0.000 3.961 3.960 0.002 0.000 0.209 297 G C -1.531 173.457 174.900 0.147 0.000 1.283 297 G CA -0.094 45.182 45.100 0.294 0.000 0.960 297 G HN 0.976 nan 8.290 nan 0.000 0.528 298 E N -0.453 119.817 120.200 0.116 0.000 2.343 298 E HA 0.588 4.939 4.350 0.002 0.000 0.278 298 E C -1.165 175.494 176.600 0.099 0.000 0.910 298 E CA -0.946 55.507 56.400 0.088 0.000 0.757 298 E CB 1.350 31.094 29.700 0.073 0.000 1.218 298 E HN 0.405 nan 8.360 nan 0.000 0.435 299 K N 3.263 123.737 120.400 0.123 0.000 2.371 299 K HA 0.532 4.853 4.320 0.002 0.000 0.251 299 K C -0.792 175.869 176.600 0.102 0.000 0.934 299 K CA -0.695 55.672 56.287 0.134 0.000 0.798 299 K CB 1.753 34.433 32.500 0.300 0.000 1.204 299 K HN 0.518 nan 8.250 nan 0.000 0.427 300 I N 3.319 123.875 120.570 -0.024 0.000 2.382 300 I HA 0.306 4.477 4.170 0.002 0.000 0.285 300 I C -0.470 175.410 176.117 -0.395 0.000 1.007 300 I CA -0.701 60.513 61.300 -0.145 0.000 1.142 300 I CB 0.676 38.568 38.000 -0.180 0.000 1.289 300 I HN 0.352 nan 8.210 nan 0.000 0.453 301 F N 5.170 124.857 119.950 -0.437 0.000 2.375 301 F HA 0.347 4.875 4.527 0.001 0.000 0.333 301 F C -0.353 175.090 175.800 -0.595 0.000 1.104 301 F CA -0.224 57.536 58.000 -0.399 0.000 1.149 301 F CB 0.867 39.715 39.000 -0.253 0.000 1.190 301 F HN 0.276 nan 8.300 nan 0.000 0.533 302 Y N 3.625 124.000 120.300 0.126 0.000 2.447 302 Y HA 0.453 5.004 4.550 0.002 0.000 0.325 302 Y C -0.551 175.562 175.900 0.354 0.000 0.976 302 Y CA -0.776 57.417 58.100 0.155 0.000 1.280 302 Y CB 0.741 39.268 38.460 0.111 0.000 1.104 302 Y HN 0.257 nan 8.280 nan 0.000 0.486 303 L N 4.995 126.504 121.223 0.478 0.000 2.325 303 L HA 0.638 4.979 4.340 0.002 0.000 0.279 303 L C -0.410 176.807 176.870 0.579 0.000 1.054 303 L CA -0.626 54.556 54.840 0.570 0.000 0.804 303 L CB 1.490 43.864 42.059 0.524 0.000 1.200 303 L HN 0.494 nan 8.230 nan 0.000 0.436 304 I N 2.715 123.561 120.570 0.460 0.000 2.512 304 I HA 0.230 4.401 4.170 0.002 0.000 0.287 304 I C -0.203 175.722 176.117 -0.320 0.000 1.069 304 I CA -0.723 60.656 61.300 0.132 0.000 1.056 304 I CB 2.183 40.207 38.000 0.039 0.000 1.229 304 I HN 0.575 nan 8.210 nan 0.000 0.429 305 K N 8.450 128.512 120.400 -0.565 0.000 2.447 305 K HA 0.137 4.458 4.320 0.002 0.000 0.281 305 K C -1.894 174.241 176.600 -0.775 0.000 1.031 305 K CA -0.941 54.626 56.287 -1.200 0.000 1.019 305 K CB 0.668 32.839 32.500 -0.549 0.000 0.918 305 K HN 0.240 nan 8.250 nan 0.000 0.476 306 P HA -0.021 nan 4.420 nan 0.000 0.232 306 P C -0.414 176.717 177.300 -0.282 0.000 1.738 306 P CA -0.162 62.647 63.100 -0.485 0.000 0.948 306 P CB -0.514 30.903 31.700 -0.471 0.000 1.943 307 T N -2.438 111.982 114.554 -0.223 0.000 2.868 307 T HA 0.107 4.458 4.350 0.002 0.000 0.292 307 T C 1.038 175.689 174.700 -0.082 0.000 1.028 307 T CA -0.283 61.742 62.100 -0.125 0.000 1.059 307 T CB 0.827 69.637 68.868 -0.097 0.000 0.991 307 T HN -0.109 nan 8.240 nan 0.000 0.531 308 D N 0.172 120.542 120.400 -0.050 0.000 2.158 308 D HA -0.138 4.503 4.640 0.002 0.000 0.197 308 D C 1.840 178.131 176.300 -0.017 0.000 0.995 308 D CA 1.686 55.669 54.000 -0.028 0.000 0.846 308 D CB -0.193 40.597 40.800 -0.016 0.000 0.941 308 D HN 0.913 nan 8.370 nan 0.000 0.456 309 E N 0.208 120.394 120.200 -0.023 0.000 2.047 309 E HA -0.169 4.182 4.350 0.002 0.000 0.191 309 E C 1.654 178.255 176.600 0.002 0.000 0.987 309 E CA 0.870 57.261 56.400 -0.014 0.000 0.799 309 E CB 0.118 29.800 29.700 -0.030 0.000 0.752 309 E HN 0.134 nan 8.360 nan 0.000 0.449 310 N N 0.722 119.411 118.700 -0.019 0.000 2.188 310 N HA -0.127 4.614 4.740 0.002 0.000 0.184 310 N C 2.116 177.692 175.510 0.110 0.000 1.018 310 N CA 0.865 53.931 53.050 0.026 0.000 0.858 310 N CB -0.234 38.218 38.487 -0.058 0.000 0.989 310 N HN 0.250 nan 8.380 nan 0.000 0.426 311 L N 0.927 122.168 121.223 0.029 0.000 2.046 311 L HA -0.129 4.212 4.340 0.002 0.000 0.208 311 L C 2.526 179.471 176.870 0.126 0.000 1.077 311 L CA 1.150 56.022 54.840 0.054 0.000 0.747 311 L CB -0.561 41.494 42.059 -0.007 0.000 0.896 311 L HN 0.100 nan 8.230 nan 0.000 0.432 312 A N 0.389 123.260 122.820 0.083 0.000 1.865 312 A HA -0.243 4.078 4.320 0.002 0.000 0.217 312 A C 2.380 180.034 177.584 0.117 0.000 1.191 312 A CA 1.848 53.933 52.037 0.079 0.000 0.623 312 A CB -0.563 18.465 19.000 0.047 0.000 0.826 312 A HN 0.347 nan 8.150 nan 0.000 0.444 313 R N -2.242 118.354 120.500 0.160 0.000 2.081 313 R HA -0.159 4.182 4.340 0.002 0.000 0.235 313 R C 2.204 178.711 176.300 0.344 0.000 1.131 313 R CA 1.646 57.890 56.100 0.239 0.000 0.960 313 R CB -0.621 29.811 30.300 0.219 0.000 0.856 313 R HN 0.712 nan 8.270 nan 0.000 0.436 314 Y N 2.030 122.423 120.300 0.156 0.000 2.097 314 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 314 Y C 2.360 178.248 175.900 -0.019 0.000 1.152 314 Y CA 1.988 59.948 58.100 -0.233 0.000 1.136 314 Y CB -0.265 38.003 38.460 -0.321 0.000 0.975 314 Y HN 0.080 nan 8.280 nan 0.000 0.498 315 E N -0.967 119.221 120.200 -0.021 0.000 2.153 315 E HA -0.217 4.134 4.350 0.002 0.000 0.194 315 E C 2.368 178.906 176.600 -0.103 0.000 0.988 315 E CA 1.248 57.585 56.400 -0.105 0.000 0.811 315 E CB -0.345 29.366 29.700 0.019 0.000 0.746 315 E HN 0.450 nan 8.360 nan 0.000 0.466 316 S N -0.471 115.227 115.700 -0.003 0.000 2.371 316 S HA -0.149 4.322 4.470 0.002 0.000 0.224 316 S C 1.478 176.097 174.600 0.032 0.000 1.029 316 S CA 1.079 59.291 58.200 0.020 0.000 0.978 316 S CB -0.454 62.788 63.200 0.071 0.000 0.833 316 S HN 0.632 nan 8.310 nan 0.000 0.466 317 W N 1.948 123.164 121.300 -0.140 0.000 2.402 317 W HA 0.040 4.701 4.660 0.002 0.000 0.286 317 W C 2.156 178.529 176.519 -0.243 0.000 1.221 317 W CA 1.252 58.517 57.345 -0.134 0.000 1.257 317 W CB -0.610 28.805 29.460 -0.074 0.000 1.120 317 W HN 0.219 nan 8.180 nan 0.000 0.551 318 S N -0.285 115.180 115.700 -0.391 0.000 2.453 318 S HA -0.131 4.340 4.470 0.002 0.000 0.231 318 S C 1.557 175.910 174.600 -0.412 0.000 1.005 318 S CA 1.360 59.207 58.200 -0.588 0.000 0.949 318 S CB -0.448 62.403 63.200 -0.581 0.000 0.774 318 S HN 0.357 nan 8.310 nan 0.000 0.510 319 S N 0.778 116.310 115.700 -0.280 0.000 2.601 319 S HA 0.294 4.765 4.470 0.002 0.000 0.244 319 S C 0.239 174.739 174.600 -0.165 0.000 1.001 319 S CA -0.651 57.431 58.200 -0.196 0.000 0.984 319 S CB 0.160 63.280 63.200 -0.133 0.000 0.842 319 S HN 0.298 nan 8.310 nan 0.000 0.474 320 S N -0.007 115.567 115.700 -0.210 0.000 2.501 320 S HA 0.556 5.027 4.470 0.002 0.000 0.301 320 S C 0.805 175.295 174.600 -0.183 0.000 1.096 320 S CA -0.500 57.610 58.200 -0.150 0.000 1.063 320 S CB 1.638 64.779 63.200 -0.099 0.000 1.042 320 S HN 0.202 nan 8.310 nan 0.000 0.494 321 V N 2.790 122.632 119.914 -0.120 0.000 2.490 321 V HA -0.106 4.015 4.120 0.002 0.000 0.250 321 V C 2.214 178.243 176.094 -0.108 0.000 1.061 321 V CA 2.591 64.825 62.300 -0.111 0.000 1.064 321 V CB -1.249 30.532 31.823 -0.071 0.000 0.670 321 V HN 1.120 nan 8.190 nan 0.000 0.461 322 T N -2.201 112.305 114.554 -0.081 0.000 3.160 322 T HA -0.105 4.246 4.350 0.002 0.000 0.257 322 T C 1.636 176.304 174.700 -0.052 0.000 1.147 322 T CA 1.015 63.093 62.100 -0.036 0.000 1.064 322 T CB -0.227 68.653 68.868 0.019 0.000 0.949 322 T HN 0.696 nan 8.240 nan 0.000 0.526 323 Q N 2.352 122.015 119.800 -0.229 0.000 2.156 323 Q HA -0.276 4.065 4.340 0.002 0.000 0.211 323 Q C 2.226 178.150 176.000 -0.126 0.000 0.995 323 Q CA 2.443 57.956 55.803 -0.483 0.000 0.877 323 Q CB -0.518 27.695 28.738 -0.875 0.000 0.920 323 Q HN 0.779 nan 8.270 nan 0.000 0.416 324 S N -1.052 114.596 115.700 -0.087 0.000 2.481 324 S HA -0.085 4.386 4.470 0.002 0.000 0.231 324 S C 1.001 175.651 174.600 0.083 0.000 0.996 324 S CA 1.096 59.297 58.200 0.002 0.000 0.942 324 S CB 0.080 63.252 63.200 -0.047 0.000 0.768 324 S HN 0.478 nan 8.310 nan 0.000 0.520 325 E N 0.258 120.529 120.200 0.118 0.000 2.498 325 E HA 0.287 4.638 4.350 0.002 0.000 0.203 325 E C -0.875 175.876 176.600 0.252 0.000 1.013 325 E CA -0.121 56.373 56.400 0.157 0.000 0.927 325 E CB 1.172 30.931 29.700 0.098 0.000 1.012 325 E HN 0.275 nan 8.360 nan 0.000 0.482 326 V N 1.980 122.107 119.914 0.355 0.000 2.378 326 V HA 0.223 4.344 4.120 0.002 0.000 0.288 326 V C -0.809 175.656 176.094 0.618 0.000 1.016 326 V CA -0.884 61.682 62.300 0.443 0.000 0.840 326 V CB 0.852 32.943 31.823 0.448 0.000 0.994 326 V HN 0.122 nan 8.190 nan 0.000 0.431 327 F N 5.329 125.489 119.950 0.350 0.000 2.466 327 F HA 0.261 4.789 4.527 0.002 0.000 0.363 327 F C 0.886 176.719 175.800 0.055 0.000 1.109 327 F CA -0.909 57.305 58.000 0.356 0.000 1.161 327 F CB 0.649 39.811 39.000 0.270 0.000 1.117 327 F HN 0.570 nan 8.300 nan 0.000 0.539 328 F N 5.024 124.475 119.950 -0.832 0.000 2.333 328 F HA 0.008 4.536 4.527 0.002 0.000 0.300 328 F C 1.985 177.006 175.800 -1.299 0.000 1.083 328 F CA 1.614 58.781 58.000 -1.388 0.000 1.395 328 F CB -0.561 37.121 39.000 -2.196 0.000 1.056 328 F HN 0.555 nan 8.300 nan 0.000 0.529 329 G N -0.238 107.517 108.800 -1.743 0.000 2.450 329 G HA2 -0.274 3.687 3.960 0.002 0.000 0.220 329 G HA3 -0.274 3.687 3.960 0.002 0.000 0.220 329 G C 1.323 175.932 174.900 -0.485 0.000 1.130 329 G CA 1.048 45.519 45.100 -1.048 0.000 0.760 329 G HN 0.322 nan 8.290 nan 0.000 0.557 330 D N 0.324 120.553 120.400 -0.285 0.000 2.269 330 D HA -0.004 4.637 4.640 0.002 0.000 0.208 330 D C 2.136 178.259 176.300 -0.295 0.000 0.963 330 D CA 0.548 54.455 54.000 -0.155 0.000 0.864 330 D CB 0.059 40.859 40.800 -0.000 0.000 0.936 330 D HN 0.147 nan 8.370 nan 0.000 0.505 331 K N 0.656 120.737 120.400 -0.531 0.000 2.487 331 K HA 0.070 4.391 4.320 0.002 0.000 0.192 331 K C 0.791 177.076 176.600 -0.524 0.000 1.027 331 K CA 0.072 56.051 56.287 -0.512 0.000 1.054 331 K CB 0.361 32.497 32.500 -0.606 0.000 0.824 331 K HN 0.193 nan 8.250 nan 0.000 0.510 332 V N -2.793 116.783 119.914 -0.563 0.000 3.126 332 V HA 0.366 4.487 4.120 0.002 0.000 0.314 332 V C 0.606 176.536 176.094 -0.274 0.000 1.138 332 V CA -0.809 61.241 62.300 -0.415 0.000 1.034 332 V CB 1.915 33.441 31.823 -0.496 0.000 1.075 332 V HN -0.248 nan 8.190 nan 0.000 0.442 333 D N 0.647 120.926 120.400 -0.201 0.000 2.117 333 D HA 0.038 4.679 4.640 0.002 0.000 0.198 333 D C 0.426 176.625 176.300 -0.169 0.000 0.982 333 D CA 1.753 55.663 54.000 -0.149 0.000 0.828 333 D CB 0.068 40.808 40.800 -0.101 0.000 0.967 333 D HN 0.673 nan 8.370 nan 0.000 0.464 334 K N -0.451 119.817 120.400 -0.219 0.000 2.541 334 K HA 0.426 4.747 4.320 0.002 0.000 0.250 334 K C -1.412 174.944 176.600 -0.406 0.000 0.950 334 K CA -0.509 55.565 56.287 -0.356 0.000 0.805 334 K CB 2.727 34.926 32.500 -0.503 0.000 1.166 334 K HN -0.079 nan 8.250 nan 0.000 0.430 335 C N 4.782 123.925 119.300 -0.261 0.000 2.294 335 C HA 0.456 4.917 4.460 0.002 0.000 0.319 335 C C -0.714 174.337 174.990 0.101 0.000 1.164 335 C CA -0.703 58.318 59.018 0.005 0.000 1.497 335 C CB -1.115 26.759 27.740 0.224 0.000 2.061 335 C HN 0.742 nan 8.230 nan 0.000 0.438 336 Y N 3.667 124.144 120.300 0.294 0.000 2.319 336 Y HA 0.329 4.880 4.550 0.002 0.000 0.328 336 Y C 0.667 176.664 175.900 0.162 0.000 1.133 336 Y CA 0.172 58.417 58.100 0.242 0.000 1.265 336 Y CB 0.661 39.243 38.460 0.204 0.000 1.218 336 Y HN 0.572 nan 8.280 nan 0.000 0.508 337 K N 3.235 123.789 120.400 0.257 0.000 2.234 337 K HA 0.507 4.828 4.320 0.002 0.000 0.277 337 K C -1.455 175.151 176.600 0.010 0.000 1.038 337 K CA -0.471 55.814 56.287 -0.003 0.000 0.888 337 K CB 0.579 33.098 32.500 0.032 0.000 1.091 337 K HN 0.808 nan 8.250 nan 0.000 0.467 338 C N 6.029 125.284 119.300 -0.075 0.000 2.321 338 C HA 0.424 4.885 4.460 0.002 0.000 0.323 338 C C -0.656 174.303 174.990 -0.051 0.000 1.191 338 C CA -0.613 58.380 59.018 -0.042 0.000 1.455 338 C CB -0.058 27.652 27.740 -0.050 0.000 2.083 338 C HN 0.647 nan 8.230 nan 0.000 0.442 339 V N 7.180 127.065 119.914 -0.048 0.000 2.455 339 V HA 0.257 4.378 4.120 0.002 0.000 0.273 339 V C 0.243 176.304 176.094 -0.055 0.000 1.045 339 V CA -0.026 62.250 62.300 -0.040 0.000 0.976 339 V CB 1.300 33.100 31.823 -0.039 0.000 0.993 339 V HN 0.674 nan 8.190 nan 0.000 0.475 340 V N 6.812 126.727 119.914 0.001 0.000 2.311 340 V HA 0.329 4.450 4.120 0.002 0.000 0.275 340 V C 0.385 176.446 176.094 -0.055 0.000 1.022 340 V CA -0.739 61.548 62.300 -0.022 0.000 0.830 340 V CB 0.821 32.705 31.823 0.102 0.000 1.012 340 V HN 0.831 nan 8.190 nan 0.000 0.452 341 K N 2.506 122.758 120.400 -0.246 0.000 2.098 341 K HA 0.395 4.716 4.320 0.002 0.000 0.244 341 K C 0.245 176.814 176.600 -0.052 0.000 1.014 341 K CA -0.711 55.462 56.287 -0.191 0.000 0.917 341 K CB 0.992 33.302 32.500 -0.316 0.000 1.072 341 K HN 0.665 nan 8.250 nan 0.000 0.477 342 Q N 0.267 120.097 119.800 0.049 0.000 2.304 342 Q HA -0.055 4.286 4.340 0.002 0.000 0.301 342 Q C 0.554 176.666 176.000 0.186 0.000 1.063 342 Q CA 1.408 57.273 55.803 0.103 0.000 0.947 342 Q CB 0.137 28.967 28.738 0.154 0.000 1.201 342 Q HN 0.839 nan 8.270 nan 0.000 0.389 343 G N 2.653 111.475 108.800 0.036 0.000 2.205 343 G HA2 -0.263 3.698 3.960 0.002 0.000 0.261 343 G HA3 -0.263 3.698 3.960 0.002 0.000 0.261 343 G C -0.415 174.492 174.900 0.012 0.000 0.980 343 G CA 0.507 45.647 45.100 0.067 0.000 0.632 343 G HN 0.793 nan 8.290 nan 0.000 0.533 344 H N 0.418 119.398 119.070 -0.149 0.000 2.482 344 H HA 0.679 5.236 4.556 0.002 0.000 0.344 344 H C 0.156 175.457 175.328 -0.045 0.000 1.151 344 H CA 0.629 56.648 56.048 -0.050 0.000 1.300 344 H CB 1.392 31.134 29.762 -0.033 0.000 1.494 344 H HN 0.110 nan 8.280 nan 0.000 0.542 345 T N 2.986 117.646 114.554 0.176 0.000 2.809 345 T HA 0.343 4.694 4.350 0.002 0.000 0.284 345 T C -0.814 173.913 174.700 0.044 0.000 0.992 345 T CA -0.655 61.538 62.100 0.156 0.000 0.957 345 T CB 0.819 69.823 68.868 0.227 0.000 0.942 345 T HN 0.211 nan 8.240 nan 0.000 0.439 346 L N 3.799 124.968 121.223 -0.091 0.000 2.317 346 L HA 0.768 5.109 4.340 0.002 0.000 0.281 346 L C -1.715 174.995 176.870 -0.266 0.000 1.024 346 L CA -0.644 54.107 54.840 -0.147 0.000 0.810 346 L CB 0.618 42.463 42.059 -0.357 0.000 1.240 346 L HN 0.533 nan 8.230 nan 0.000 0.427 347 F N 4.782 124.744 119.950 0.020 0.000 2.445 347 F HA 0.527 5.055 4.527 0.002 0.000 0.348 347 F C -0.271 175.560 175.800 0.053 0.000 1.125 347 F CA -0.770 57.326 58.000 0.160 0.000 0.983 347 F CB 1.784 40.931 39.000 0.246 0.000 1.198 347 F HN 0.089 nan 8.300 nan 0.000 0.436 348 V N 5.803 125.738 119.914 0.035 0.000 2.394 348 V HA 0.440 4.561 4.120 0.002 0.000 0.282 348 V C -1.986 173.909 176.094 -0.331 0.000 1.031 348 V CA -1.786 60.353 62.300 -0.268 0.000 0.881 348 V CB 1.442 33.025 31.823 -0.400 0.000 0.982 348 V HN 0.474 nan 8.190 nan 0.000 0.451 349 P HA 0.208 nan 4.420 nan 0.000 0.279 349 P C -0.164 176.952 177.300 -0.307 0.000 1.276 349 P CA -0.346 62.162 63.100 -0.985 0.000 0.801 349 P CB 0.452 31.195 31.700 -1.595 0.000 1.127 350 T N 0.303 114.721 114.554 -0.227 0.000 2.867 350 T HA 0.189 4.540 4.350 0.002 0.000 0.290 350 T C 1.470 176.180 174.700 0.016 0.000 1.025 350 T CA 1.669 63.702 62.100 -0.111 0.000 1.146 350 T CB -1.057 67.742 68.868 -0.115 0.000 1.024 350 T HN 0.865 nan 8.240 nan 0.000 0.519 351 G N 2.152 110.921 108.800 -0.051 0.000 2.189 351 G HA2 -0.256 3.705 3.960 0.002 0.000 0.267 351 G HA3 -0.256 3.705 3.960 0.002 0.000 0.267 351 G C 0.054 174.878 174.900 -0.128 0.000 0.975 351 G CA -0.169 44.871 45.100 -0.100 0.000 0.644 351 G HN 0.738 nan 8.290 nan 0.000 0.537 352 W N 0.913 122.120 121.300 -0.154 0.000 2.308 352 W HA 0.567 5.228 4.660 0.002 0.000 0.324 352 W C 1.052 177.561 176.519 -0.017 0.000 1.387 352 W CA -0.411 56.878 57.345 -0.093 0.000 1.250 352 W CB 0.185 29.577 29.460 -0.114 0.000 1.257 352 W HN 0.135 nan 8.180 nan 0.000 0.554 353 I N 6.820 127.395 120.570 0.008 0.000 2.416 353 I HA 0.111 4.282 4.170 0.002 0.000 0.288 353 I C 0.512 176.793 176.117 0.273 0.000 1.051 353 I CA -0.138 61.133 61.300 -0.047 0.000 1.375 353 I CB 0.214 38.108 38.000 -0.176 0.000 1.407 353 I HN 0.404 nan 8.210 nan 0.000 0.516 354 H N 4.722 123.802 119.070 0.016 0.000 3.016 354 H HA 0.873 5.430 4.556 0.002 0.000 0.362 354 H C -1.704 173.485 175.328 -0.232 0.000 1.233 354 H CA -1.324 54.765 56.048 0.069 0.000 1.124 354 H CB 1.497 31.291 29.762 0.053 0.000 1.850 354 H HN 0.575 nan 8.280 nan 0.000 0.549 355 A N 1.132 123.753 122.820 -0.333 0.000 2.469 355 A HA 0.697 5.018 4.320 0.002 0.000 0.299 355 A C -1.182 176.225 177.584 -0.295 0.000 1.098 355 A CA -0.604 51.059 52.037 -0.624 0.000 0.737 355 A CB 1.954 20.174 19.000 -1.300 0.000 1.312 355 A HN 0.444 nan 8.150 nan 0.000 0.414 356 V N 0.959 120.633 119.914 -0.401 0.000 2.841 356 V HA 0.615 4.736 4.120 0.002 0.000 0.310 356 V C -1.264 174.775 176.094 -0.092 0.000 1.090 356 V CA -0.493 61.563 62.300 -0.406 0.000 0.930 356 V CB 1.669 33.049 31.823 -0.739 0.000 1.014 356 V HN 0.937 nan 8.190 nan 0.000 0.425 357 L N 3.196 124.462 121.223 0.073 0.000 2.343 357 L HA 0.658 4.999 4.340 0.002 0.000 0.278 357 L C 0.177 177.115 176.870 0.114 0.000 0.996 357 L CA 0.326 55.315 54.840 0.249 0.000 0.831 357 L CB 1.944 44.255 42.059 0.421 0.000 1.232 357 L HN 0.709 nan 8.230 nan 0.000 0.413 358 T N 3.111 117.738 114.554 0.121 0.000 2.848 358 T HA 0.096 4.447 4.350 0.002 0.000 0.283 358 T C 1.455 176.228 174.700 0.121 0.000 0.919 358 T CA 0.581 62.746 62.100 0.109 0.000 1.071 358 T CB 0.128 69.070 68.868 0.124 0.000 0.912 358 T HN 0.827 nan 8.240 nan 0.000 0.570 359 S N 2.872 118.636 115.700 0.107 0.000 2.447 359 S HA -0.054 4.417 4.470 0.002 0.000 0.233 359 S C 0.682 175.339 174.600 0.096 0.000 1.006 359 S CA 0.085 58.346 58.200 0.100 0.000 0.957 359 S CB -0.220 63.031 63.200 0.085 0.000 0.773 359 S HN 0.853 nan 8.310 nan 0.000 0.507 360 Q N -0.505 119.361 119.800 0.111 0.000 2.527 360 Q HA 0.382 4.723 4.340 0.002 0.000 0.280 360 Q C -2.214 173.888 176.000 0.171 0.000 0.977 360 Q CA -1.094 54.783 55.803 0.122 0.000 0.837 360 Q CB 0.205 29.016 28.738 0.122 0.000 1.454 360 Q HN -0.093 nan 8.270 nan 0.000 0.387 361 D N 1.107 121.622 120.400 0.192 0.000 2.772 361 D HA 0.045 4.686 4.640 0.002 0.000 0.227 361 D C -0.713 175.865 176.300 0.463 0.000 1.114 361 D CA 0.774 54.973 54.000 0.331 0.000 0.832 361 D CB 0.328 41.330 40.800 0.336 0.000 1.154 361 D HN 0.619 nan 8.370 nan 0.000 0.514 362 C N 4.400 123.856 119.300 0.259 0.000 2.888 362 C HA 0.754 5.215 4.460 0.002 0.000 0.308 362 C C -0.897 173.721 174.990 -0.621 0.000 1.213 362 C CA -0.862 58.043 59.018 -0.187 0.000 1.461 362 C CB 1.191 28.908 27.740 -0.039 0.000 1.934 362 C HN 0.714 nan 8.230 nan 0.000 0.474 363 M N 4.894 123.754 119.600 -1.234 0.000 2.259 363 M HA 0.742 5.223 4.480 0.002 0.000 0.304 363 M C -0.617 175.256 176.300 -0.712 0.000 1.019 363 M CA 0.033 54.724 55.300 -1.015 0.000 0.922 363 M CB 1.633 33.492 32.600 -1.235 0.000 1.600 363 M HN 1.043 nan 8.290 nan 0.000 0.433 364 A N 3.598 126.045 122.820 -0.621 0.000 2.564 364 A HA 0.938 5.259 4.320 0.002 0.000 0.288 364 A C -2.050 175.093 177.584 -0.735 0.000 1.164 364 A CA -0.547 51.165 52.037 -0.542 0.000 0.712 364 A CB 1.400 20.002 19.000 -0.663 0.000 1.303 364 A HN 0.767 nan 8.150 nan 0.000 0.418 365 F N -0.805 118.978 119.950 -0.279 0.000 2.576 365 F HA 0.771 5.299 4.527 0.002 0.000 0.313 365 F C 0.730 176.172 175.800 -0.597 0.000 1.078 365 F CA 0.249 58.150 58.000 -0.165 0.000 0.921 365 F CB 2.908 42.008 39.000 0.167 0.000 1.232 365 F HN 1.005 nan 8.300 nan 0.000 0.459 366 G N -0.302 108.127 108.800 -0.619 0.000 2.600 366 G HA2 0.649 4.610 3.960 0.002 0.000 0.293 366 G HA3 0.649 4.610 3.960 0.002 0.000 0.293 366 G C -1.588 172.687 174.900 -1.042 0.000 1.408 366 G CA -0.422 43.848 45.100 -1.383 0.000 0.782 366 G HN 0.989 nan 8.290 nan 0.000 0.482 367 G N -0.706 107.412 108.800 -1.137 0.000 2.673 367 G HA2 0.543 4.504 3.960 0.002 0.000 0.292 367 G HA3 0.543 4.504 3.960 0.002 0.000 0.292 367 G C -1.727 173.258 174.900 0.140 0.000 1.450 367 G CA -0.790 44.273 45.100 -0.062 0.000 0.837 367 G HN 0.652 nan 8.290 nan 0.000 0.505 368 N N -0.878 118.030 118.700 0.347 0.000 2.404 368 N HA 0.873 5.614 4.740 0.002 0.000 0.297 368 N C -0.907 174.890 175.510 0.478 0.000 1.163 368 N CA -0.446 52.733 53.050 0.215 0.000 0.864 368 N CB 1.919 40.386 38.487 -0.033 0.000 1.247 368 N HN 0.670 nan 8.380 nan 0.000 0.510 369 F N -1.683 118.411 119.950 0.241 0.000 2.688 369 F HA 0.536 5.064 4.527 0.002 0.000 0.308 369 F C -2.016 173.830 175.800 0.077 0.000 1.117 369 F CA -1.196 56.964 58.000 0.266 0.000 0.976 369 F CB 0.731 39.925 39.000 0.322 0.000 1.291 369 F HN 0.140 nan 8.300 nan 0.000 0.439 370 L N 2.778 124.061 121.223 0.100 0.000 2.387 370 L HA 0.805 5.146 4.340 0.002 0.000 0.266 370 L C -0.566 176.036 176.870 -0.446 0.000 1.059 370 L CA -0.845 53.682 54.840 -0.521 0.000 0.801 370 L CB 1.753 43.270 42.059 -0.903 0.000 1.223 370 L HN 1.007 nan 8.230 nan 0.000 0.456 371 H N -2.170 116.506 119.070 -0.656 0.000 2.932 371 H HA 0.335 4.892 4.556 0.002 0.000 0.307 371 H C -0.667 174.809 175.328 0.248 0.000 1.391 371 H CA -0.973 55.038 56.048 -0.062 0.000 1.130 371 H CB 0.303 30.238 29.762 0.288 0.000 1.836 371 H HN 0.269 nan 8.280 nan 0.000 0.522 372 N N -0.148 119.061 118.700 0.849 0.000 2.494 372 N HA 0.024 4.765 4.740 0.002 0.000 0.182 372 N C 1.410 177.305 175.510 0.642 0.000 1.076 372 N CA 0.504 54.004 53.050 0.749 0.000 0.908 372 N CB 0.153 39.030 38.487 0.651 0.000 0.967 372 N HN 0.554 nan 8.380 nan 0.000 0.449 373 L N 0.380 121.978 121.223 0.624 0.000 2.056 373 L HA -0.065 4.276 4.340 0.002 0.000 0.207 373 L C 0.063 177.153 176.870 0.367 0.000 1.078 373 L CA 0.999 56.048 54.840 0.348 0.000 0.749 373 L CB -0.141 41.978 42.059 0.100 0.000 0.901 373 L HN 0.106 nan 8.230 nan 0.000 0.433 374 N N -0.190 118.741 118.700 0.384 0.000 2.813 374 N HA 0.277 5.018 4.740 0.002 0.000 0.282 374 N C 0.772 176.347 175.510 0.108 0.000 1.748 374 N CA -0.024 53.151 53.050 0.207 0.000 0.860 374 N CB 1.186 39.766 38.487 0.154 0.000 1.204 374 N HN 0.189 nan 8.380 nan 0.000 0.490 375 I N -0.098 120.577 120.570 0.176 0.000 2.252 375 I HA -0.122 4.049 4.170 0.002 0.000 0.245 375 I C 2.498 178.684 176.117 0.115 0.000 1.102 375 I CA 1.217 62.615 61.300 0.163 0.000 1.385 375 I CB -0.230 37.932 38.000 0.270 0.000 1.064 375 I HN 0.331 nan 8.210 nan 0.000 0.414 376 G N 1.203 110.066 108.800 0.104 0.000 2.553 376 G HA2 -0.373 3.588 3.960 0.002 0.000 0.218 376 G HA3 -0.373 3.588 3.960 0.002 0.000 0.218 376 G C 1.639 176.574 174.900 0.059 0.000 1.195 376 G CA 1.302 46.445 45.100 0.073 0.000 0.779 376 G HN 0.218 nan 8.290 nan 0.000 0.577 377 M N 0.665 120.291 119.600 0.043 0.000 2.108 377 M HA -0.063 4.418 4.480 0.002 0.000 0.261 377 M C 2.599 178.901 176.300 0.004 0.000 1.066 377 M CA 1.675 56.982 55.300 0.011 0.000 1.107 377 M CB -0.648 31.949 32.600 -0.004 0.000 1.356 377 M HN 0.394 nan 8.290 nan 0.000 0.406 378 Q N -0.511 119.289 119.800 -0.000 0.000 2.050 378 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 378 Q C 2.129 178.217 176.000 0.146 0.000 0.980 378 Q CA 1.915 57.722 55.803 0.006 0.000 0.840 378 Q CB -0.379 28.308 28.738 -0.085 0.000 0.898 378 Q HN 0.523 nan 8.270 nan 0.000 0.424 379 L N 0.110 121.459 121.223 0.210 0.000 2.046 379 L HA -0.188 4.153 4.340 0.002 0.000 0.208 379 L C 2.561 179.552 176.870 0.201 0.000 1.077 379 L CA 1.046 56.064 54.840 0.296 0.000 0.747 379 L CB -0.396 41.793 42.059 0.216 0.000 0.896 379 L HN 0.174 nan 8.230 nan 0.000 0.432 380 R N -0.637 119.926 120.500 0.104 0.000 2.083 380 R HA -0.179 4.162 4.340 0.002 0.000 0.237 380 R C 2.370 178.688 176.300 0.031 0.000 1.137 380 R CA 1.891 58.026 56.100 0.059 0.000 0.951 380 R CB -0.829 29.485 30.300 0.025 0.000 0.851 380 R HN 0.441 nan 8.270 nan 0.000 0.434 381 C N -0.482 118.821 119.300 0.006 0.000 2.440 381 C HA -0.120 4.341 4.460 0.002 0.000 0.278 381 C C 2.483 177.432 174.990 -0.068 0.000 1.295 381 C CA 0.193 59.189 59.018 -0.038 0.000 1.738 381 C CB -1.063 26.636 27.740 -0.068 0.000 1.987 381 C HN 0.494 nan 8.230 nan 0.000 0.492 382 Y N 2.478 122.643 120.300 -0.225 0.000 2.145 382 Y HA -0.172 4.379 4.550 0.002 0.000 0.286 382 Y C 2.434 178.222 175.900 -0.187 0.000 1.145 382 Y CA 1.859 59.725 58.100 -0.389 0.000 1.148 382 Y CB -0.439 37.565 38.460 -0.761 0.000 0.981 382 Y HN 0.328 nan 8.280 nan 0.000 0.507 383 E N 0.007 120.151 120.200 -0.092 0.000 2.153 383 E HA -0.264 4.087 4.350 0.002 0.000 0.194 383 E C 2.296 178.812 176.600 -0.141 0.000 0.988 383 E CA 1.540 57.882 56.400 -0.096 0.000 0.811 383 E CB -0.540 29.207 29.700 0.078 0.000 0.746 383 E HN 0.631 nan 8.360 nan 0.000 0.466 384 M N 0.701 120.240 119.600 -0.102 0.000 2.156 384 M HA -0.136 4.346 4.480 0.002 0.000 0.264 384 M C 1.747 177.977 176.300 -0.116 0.000 1.067 384 M CA 1.459 56.718 55.300 -0.069 0.000 1.131 384 M CB 0.074 32.670 32.600 -0.006 0.000 1.368 384 M HN -0.066 nan 8.290 nan 0.000 0.416 385 E N 0.167 120.259 120.200 -0.181 0.000 2.204 385 E HA -0.192 4.159 4.350 0.002 0.000 0.195 385 E C 1.850 178.283 176.600 -0.280 0.000 0.990 385 E CA 1.160 57.434 56.400 -0.208 0.000 0.821 385 E CB 0.095 29.652 29.700 -0.239 0.000 0.750 385 E HN 0.540 nan 8.360 nan 0.000 0.477 386 K N 0.233 120.414 120.400 -0.364 0.000 2.076 386 K HA -0.007 4.314 4.320 0.002 0.000 0.204 386 K C 2.110 178.602 176.600 -0.180 0.000 1.051 386 K CA 0.591 56.685 56.287 -0.321 0.000 0.949 386 K CB -0.013 32.264 32.500 -0.371 0.000 0.726 386 K HN -0.019 nan 8.250 nan 0.000 0.443 387 R N 0.736 121.152 120.500 -0.139 0.000 2.152 387 R HA -0.055 4.286 4.340 0.002 0.000 0.232 387 R C 1.919 178.168 176.300 -0.086 0.000 1.117 387 R CA 0.958 57.007 56.100 -0.086 0.000 0.981 387 R CB -0.119 30.145 30.300 -0.060 0.000 0.870 387 R HN 0.204 nan 8.270 nan 0.000 0.451 388 L N -0.117 121.045 121.223 -0.102 0.000 2.590 388 L HA 0.131 4.472 4.340 0.002 0.000 0.227 388 L C -0.014 176.798 176.870 -0.097 0.000 1.099 388 L CA -0.023 54.757 54.840 -0.100 0.000 0.872 388 L CB 0.126 42.124 42.059 -0.102 0.000 1.088 388 L HN 0.015 nan 8.230 nan 0.000 0.479 389 K N 1.325 121.658 120.400 -0.111 0.000 3.898 389 K HA -0.109 4.212 4.320 0.002 0.000 0.282 389 K C -0.506 176.044 176.600 -0.084 0.000 1.014 389 K CA 0.177 56.407 56.287 -0.095 0.000 0.848 389 K CB -1.882 30.590 32.500 -0.047 0.000 1.469 389 K HN 0.162 nan 8.250 nan 0.000 0.446 390 T N 1.201 115.671 114.554 -0.141 0.000 2.780 390 T HA 0.203 4.554 4.350 0.002 0.000 0.294 390 T C -1.410 173.225 174.700 -0.109 0.000 0.949 390 T CA -1.551 60.486 62.100 -0.105 0.000 1.074 390 T CB 1.329 70.138 68.868 -0.099 0.000 0.910 390 T HN 0.040 nan 8.240 nan 0.000 0.501 391 P HA -0.036 nan 4.420 nan 0.000 0.222 391 P C 0.997 178.431 177.300 0.224 0.000 1.147 391 P CA 0.707 63.970 63.100 0.273 0.000 0.790 391 P CB 0.233 32.025 31.700 0.153 0.000 0.780 392 D N -0.902 119.526 120.400 0.048 0.000 2.234 392 D HA -0.056 4.585 4.640 0.002 0.000 0.205 392 D C 1.486 177.751 176.300 -0.058 0.000 0.962 392 D CA 0.615 54.633 54.000 0.030 0.000 0.855 392 D CB -0.345 40.519 40.800 0.108 0.000 0.951 392 D HN 0.122 nan 8.370 nan 0.000 0.500 393 L N 0.386 121.503 121.223 -0.176 0.000 2.749 393 L HA -0.005 4.336 4.340 0.002 0.000 0.245 393 L C 0.618 177.245 176.870 -0.406 0.000 1.156 393 L CA 0.709 55.399 54.840 -0.251 0.000 0.890 393 L CB -0.724 41.107 42.059 -0.378 0.000 1.036 393 L HN -0.172 nan 8.230 nan 0.000 0.441 394 F N -1.584 118.324 119.950 -0.069 0.000 2.695 394 F HA 0.192 4.720 4.527 0.002 0.000 0.303 394 F C 1.876 177.590 175.800 -0.143 0.000 1.091 394 F CA 0.042 57.988 58.000 -0.089 0.000 1.300 394 F CB -0.143 38.811 39.000 -0.078 0.000 1.071 394 F HN 0.044 nan 8.300 nan 0.000 0.578 395 K N -0.701 119.608 120.400 -0.152 0.000 2.262 395 K HA 0.069 4.390 4.320 0.002 0.000 0.200 395 K C 0.246 176.692 176.600 -0.257 0.000 1.049 395 K CA 0.712 56.795 56.287 -0.339 0.000 0.979 395 K CB 0.257 32.216 32.500 -0.902 0.000 0.773 395 K HN 0.122 nan 8.250 nan 0.000 0.474 396 F N 2.661 122.520 119.950 -0.151 0.000 2.471 396 F HA 0.193 4.721 4.527 0.002 0.000 0.318 396 F C -1.866 173.966 175.800 0.054 0.000 1.308 396 F CA -2.210 55.849 58.000 0.099 0.000 1.162 396 F CB 1.222 40.440 39.000 0.363 0.000 1.383 396 F HN -0.099 nan 8.300 nan 0.000 0.552 397 P HA -0.127 nan 4.420 nan 0.000 0.223 397 P C 0.347 177.352 177.300 -0.492 0.000 1.151 397 P CA 1.264 64.213 63.100 -0.251 0.000 0.787 397 P CB 0.010 31.437 31.700 -0.455 0.000 0.788 398 F N -1.523 118.586 119.950 0.266 0.000 2.928 398 F HA 0.302 4.830 4.527 0.002 0.000 0.337 398 F C 1.538 177.540 175.800 0.336 0.000 1.259 398 F CA -1.053 57.038 58.000 0.151 0.000 1.267 398 F CB -0.876 38.191 39.000 0.112 0.000 0.986 398 F HN -0.236 nan 8.300 nan 0.000 0.507 399 F N 1.117 121.222 119.950 0.259 0.000 2.134 399 F HA -0.153 4.375 4.527 0.002 0.000 0.299 399 F C 2.028 177.778 175.800 -0.083 0.000 1.097 399 F CA 1.977 60.004 58.000 0.046 0.000 1.264 399 F CB 0.035 38.856 39.000 -0.299 0.000 1.001 399 F HN 0.106 nan 8.300 nan 0.000 0.479 400 E N 0.245 120.410 120.200 -0.059 0.000 2.106 400 E HA -0.176 4.175 4.350 0.002 0.000 0.192 400 E C 2.379 179.004 176.600 0.041 0.000 0.984 400 E CA 0.849 57.146 56.400 -0.173 0.000 0.806 400 E CB -0.365 29.109 29.700 -0.376 0.000 0.750 400 E HN 0.530 nan 8.360 nan 0.000 0.458 401 A N 1.479 124.301 122.820 0.004 0.000 1.858 401 A HA -0.200 4.121 4.320 0.002 0.000 0.216 401 A C 2.213 179.644 177.584 -0.255 0.000 1.190 401 A CA 1.278 53.228 52.037 -0.145 0.000 0.617 401 A CB -0.573 18.202 19.000 -0.374 0.000 0.827 401 A HN 0.259 nan 8.150 nan 0.000 0.443 402 I N -0.316 120.334 120.570 0.134 0.000 2.335 402 I HA -0.222 3.950 4.170 0.002 0.000 0.251 402 I C 2.308 178.402 176.117 -0.037 0.000 1.129 402 I CA 0.944 62.434 61.300 0.317 0.000 1.402 402 I CB -0.670 37.778 38.000 0.746 0.000 1.069 402 I HN 0.413 nan 8.210 nan 0.000 0.424 403 C N -0.346 118.837 119.300 -0.194 0.000 2.425 403 C HA -0.178 4.283 4.460 0.002 0.000 0.277 403 C C 2.457 177.222 174.990 -0.375 0.000 1.280 403 C CA 0.757 59.556 59.018 -0.363 0.000 1.744 403 C CB -1.687 25.865 27.740 -0.313 0.000 1.989 403 C HN 0.727 nan 8.230 nan 0.000 0.491 404 W N -0.519 120.635 121.300 -0.244 0.000 2.418 404 W HA 0.051 4.712 4.660 0.001 0.000 0.292 404 W C 2.325 178.734 176.519 -0.183 0.000 1.213 404 W CA 0.666 57.876 57.345 -0.225 0.000 1.283 404 W CB -0.663 28.639 29.460 -0.265 0.000 1.119 404 W HN 0.251 nan 8.180 nan 0.000 0.542 405 F N -0.817 119.147 119.950 0.024 0.000 2.146 405 F HA -0.238 4.290 4.527 0.002 0.000 0.298 405 F C 2.180 177.800 175.800 -0.300 0.000 1.096 405 F CA 0.676 58.619 58.000 -0.095 0.000 1.275 405 F CB -0.902 38.056 39.000 -0.070 0.000 1.008 405 F HN -0.351 nan 8.300 nan 0.000 0.480 406 V N 0.113 119.831 119.914 -0.326 0.000 2.407 406 V HA -0.303 3.818 4.120 0.002 0.000 0.248 406 V C 2.516 178.292 176.094 -0.530 0.000 1.055 406 V CA 1.742 63.570 62.300 -0.788 0.000 1.049 406 V CB -1.049 29.971 31.823 -1.339 0.000 0.662 406 V HN 0.365 nan 8.190 nan 0.000 0.455 407 A N -0.662 121.951 122.820 -0.345 0.000 1.933 407 A HA -0.257 4.064 4.320 0.002 0.000 0.218 407 A C 2.320 179.822 177.584 -0.137 0.000 1.175 407 A CA 2.084 53.985 52.037 -0.227 0.000 0.628 407 A CB -0.410 18.472 19.000 -0.197 0.000 0.814 407 A HN 0.512 nan 8.150 nan 0.000 0.444 408 K N -0.511 119.841 120.400 -0.080 0.000 2.062 408 K HA -0.072 4.249 4.320 0.002 0.000 0.205 408 K C 1.884 178.428 176.600 -0.094 0.000 1.051 408 K CA 1.172 57.441 56.287 -0.029 0.000 0.941 408 K CB -0.127 32.404 32.500 0.052 0.000 0.719 408 K HN 0.469 nan 8.250 nan 0.000 0.440 409 N N 0.770 119.348 118.700 -0.204 0.000 2.106 409 N HA -0.118 4.623 4.740 0.002 0.000 0.188 409 N C 1.870 177.264 175.510 -0.194 0.000 1.029 409 N CA 1.029 53.942 53.050 -0.229 0.000 0.848 409 N CB -0.096 38.096 38.487 -0.492 0.000 1.007 409 N HN 0.129 nan 8.380 nan 0.000 0.423 410 L N 0.910 121.980 121.223 -0.256 0.000 2.127 410 L HA -0.162 4.179 4.340 0.002 0.000 0.211 410 L C 2.390 179.195 176.870 -0.107 0.000 1.089 410 L CA 0.528 55.267 54.840 -0.167 0.000 0.757 410 L CB -0.354 41.597 42.059 -0.180 0.000 0.899 410 L HN 0.157 nan 8.230 nan 0.000 0.434 411 L N 0.275 121.440 121.223 -0.097 0.000 2.056 411 L HA -0.185 4.156 4.340 0.002 0.000 0.207 411 L C 2.478 179.323 176.870 -0.042 0.000 1.078 411 L CA 1.784 56.586 54.840 -0.063 0.000 0.749 411 L CB -0.554 41.478 42.059 -0.045 0.000 0.901 411 L HN 0.156 nan 8.230 nan 0.000 0.433 412 E N -0.518 119.660 120.200 -0.036 0.000 2.058 412 E HA -0.206 4.146 4.350 0.002 0.000 0.194 412 E C 2.022 178.616 176.600 -0.009 0.000 0.997 412 E CA 2.293 58.684 56.400 -0.015 0.000 0.801 412 E CB -0.691 29.003 29.700 -0.010 0.000 0.746 412 E HN 0.535 nan 8.360 nan 0.000 0.450 413 T N 1.049 115.593 114.554 -0.017 0.000 2.684 413 T HA -0.113 4.238 4.350 0.002 0.000 0.267 413 T C 1.894 176.590 174.700 -0.006 0.000 1.036 413 T CA 1.488 63.585 62.100 -0.005 0.000 1.148 413 T CB -0.311 68.551 68.868 -0.010 0.000 0.863 413 T HN 0.133 nan 8.240 nan 0.000 0.436 414 L N 0.318 121.525 121.223 -0.026 0.000 2.083 414 L HA -0.095 4.246 4.340 0.002 0.000 0.209 414 L C 2.722 179.586 176.870 -0.010 0.000 1.083 414 L CA 1.357 56.181 54.840 -0.026 0.000 0.752 414 L CB -0.457 41.573 42.059 -0.049 0.000 0.899 414 L HN 0.213 nan 8.230 nan 0.000 0.433 415 K N 0.114 120.507 120.400 -0.011 0.000 2.057 415 K HA -0.208 4.113 4.320 0.002 0.000 0.207 415 K C 2.026 178.633 176.600 0.012 0.000 1.049 415 K CA 1.560 57.844 56.287 -0.005 0.000 0.931 415 K CB -0.049 32.449 32.500 -0.003 0.000 0.714 415 K HN 0.341 nan 8.250 nan 0.000 0.440 416 E N 0.565 120.779 120.200 0.024 0.000 2.077 416 E HA -0.181 4.170 4.350 0.002 0.000 0.193 416 E C 2.034 178.688 176.600 0.089 0.000 0.989 416 E CA 1.017 57.446 56.400 0.049 0.000 0.800 416 E CB -0.011 29.720 29.700 0.051 0.000 0.746 416 E HN 0.233 nan 8.360 nan 0.000 0.452 417 L N -0.004 121.279 121.223 0.099 0.000 2.109 417 L HA -0.170 4.171 4.340 0.002 0.000 0.207 417 L C 2.985 179.918 176.870 0.104 0.000 1.086 417 L CA 1.289 56.238 54.840 0.181 0.000 0.760 417 L CB -0.595 41.550 42.059 0.142 0.000 0.910 417 L HN 0.117 nan 8.230 nan 0.000 0.437 418 R N 1.211 121.732 120.500 0.036 0.000 2.066 418 R HA -0.182 4.159 4.340 0.002 0.000 0.232 418 R C 1.927 178.204 176.300 -0.039 0.000 1.131 418 R CA 1.593 57.688 56.100 -0.008 0.000 0.955 418 R CB -1.579 28.711 30.300 -0.017 0.000 0.851 418 R HN 0.730 nan 8.270 nan 0.000 0.432 419 E N -0.209 119.976 120.200 -0.025 0.000 2.472 419 E HA -0.112 4.239 4.350 0.002 0.000 0.200 419 E C 0.176 176.731 176.600 -0.075 0.000 1.046 419 E CA 1.246 57.622 56.400 -0.040 0.000 0.871 419 E CB 0.007 29.697 29.700 -0.017 0.000 0.806 419 E HN 0.561 nan 8.360 nan 0.000 0.533 420 D N -0.835 119.495 120.400 -0.116 0.000 2.535 420 D HA 0.182 4.823 4.640 0.002 0.000 0.229 420 D C 0.656 176.604 176.300 -0.587 0.000 1.238 420 D CA 0.580 54.422 54.000 -0.263 0.000 0.824 420 D CB 0.701 41.419 40.800 -0.136 0.000 1.045 420 D HN 0.258 nan 8.370 nan 0.000 0.500 421 G N 0.335 108.916 108.800 -0.365 0.000 2.168 421 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 421 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 421 G C 0.037 174.727 174.900 -0.350 0.000 0.997 421 G CA 0.148 45.038 45.100 -0.351 0.000 0.708 421 G HN 0.248 nan 8.290 nan 0.000 0.520 422 F N -0.467 119.474 119.950 -0.016 0.000 2.403 422 F HA 0.720 5.248 4.527 0.002 0.000 0.326 422 F C 0.599 176.385 175.800 -0.022 0.000 1.081 422 F CA -1.372 56.618 58.000 -0.016 0.000 1.041 422 F CB 1.447 40.438 39.000 -0.014 0.000 1.234 422 F HN 0.032 nan 8.300 nan 0.000 0.503 423 Q N 2.399 122.323 119.800 0.207 0.000 2.307 423 Q HA 0.470 4.811 4.340 0.002 0.000 0.262 423 Q C -2.570 173.461 176.000 0.052 0.000 0.961 423 Q CA -1.980 53.875 55.803 0.087 0.000 0.882 423 Q CB 1.308 30.082 28.738 0.060 0.000 1.264 423 Q HN 0.229 nan 8.270 nan 0.000 0.446 424 P HA 0.117 nan 4.420 nan 0.000 0.274 424 P C -0.891 176.373 177.300 -0.060 0.000 1.231 424 P CA -0.437 62.639 63.100 -0.041 0.000 0.790 424 P CB 0.635 32.291 31.700 -0.072 0.000 0.951 425 Q N 0.183 119.928 119.800 -0.092 0.000 2.428 425 Q HA 0.000 4.341 4.340 0.002 0.000 0.276 425 Q C 1.176 177.124 176.000 -0.088 0.000 1.059 425 Q CA 0.597 56.373 55.803 -0.045 0.000 0.923 425 Q CB 0.124 28.896 28.738 0.056 0.000 1.283 425 Q HN 0.465 nan 8.270 nan 0.000 0.447 426 T N 1.282 115.850 114.554 0.023 0.000 2.665 426 T HA -0.249 4.102 4.350 0.002 0.000 0.268 426 T C 1.572 176.290 174.700 0.029 0.000 1.035 426 T CA 2.197 64.314 62.100 0.028 0.000 1.151 426 T CB -0.430 68.478 68.868 0.067 0.000 0.862 426 T HN 0.725 nan 8.240 nan 0.000 0.438 427 Y N 0.999 121.317 120.300 0.031 0.000 2.274 427 Y HA 0.055 4.606 4.550 0.002 0.000 0.290 427 Y C 2.096 178.032 175.900 0.061 0.000 1.145 427 Y CA 0.529 58.660 58.100 0.051 0.000 1.203 427 Y CB -0.880 37.620 38.460 0.066 0.000 0.984 427 Y HN 0.151 nan 8.280 nan 0.000 0.533 428 L N -0.147 120.565 121.223 -0.851 0.000 2.093 428 L HA -0.134 4.207 4.340 0.002 0.000 0.208 428 L C 2.271 179.006 176.870 -0.224 0.000 1.085 428 L CA 0.998 55.485 54.840 -0.588 0.000 0.755 428 L CB -0.236 41.443 42.059 -0.633 0.000 0.904 428 L HN 0.277 nan 8.230 nan 0.000 0.435 429 V N -0.622 119.190 119.914 -0.171 0.000 2.358 429 V HA -0.282 3.839 4.120 0.002 0.000 0.246 429 V C 2.328 178.391 176.094 -0.051 0.000 1.047 429 V CA 1.588 63.832 62.300 -0.093 0.000 1.035 429 V CB -0.561 31.220 31.823 -0.071 0.000 0.658 429 V HN 0.495 nan 8.190 nan 0.000 0.452 430 Q N 0.374 120.161 119.800 -0.021 0.000 2.020 430 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 430 Q C 2.433 178.452 176.000 0.032 0.000 0.982 430 Q CA 1.874 57.689 55.803 0.020 0.000 0.838 430 Q CB -0.639 28.137 28.738 0.062 0.000 0.899 430 Q HN 0.704 nan 8.270 nan 0.000 0.423 431 G N -0.125 108.708 108.800 0.055 0.000 2.422 431 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 431 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 431 G C 1.465 176.384 174.900 0.031 0.000 1.146 431 G CA 0.885 46.036 45.100 0.085 0.000 0.769 431 G HN 0.217 nan 8.290 nan 0.000 0.547 432 V N 0.420 120.325 119.914 -0.015 0.000 2.379 432 V HA -0.075 4.046 4.120 0.002 0.000 0.245 432 V C 2.663 178.737 176.094 -0.033 0.000 1.044 432 V CA 2.067 64.340 62.300 -0.045 0.000 1.036 432 V CB -0.282 31.497 31.823 -0.073 0.000 0.664 432 V HN 0.377 nan 8.190 nan 0.000 0.453 433 K N 0.153 120.535 120.400 -0.030 0.000 2.063 433 K HA -0.193 4.128 4.320 0.002 0.000 0.208 433 K C 2.158 178.767 176.600 0.014 0.000 1.048 433 K CA 1.629 57.905 56.287 -0.019 0.000 0.928 433 K CB -0.287 32.197 32.500 -0.027 0.000 0.713 433 K HN 0.453 nan 8.250 nan 0.000 0.442 434 A N 0.782 123.601 122.820 -0.002 0.000 1.929 434 A HA -0.111 4.210 4.320 0.002 0.000 0.216 434 A C 1.956 179.491 177.584 -0.081 0.000 1.176 434 A CA 0.979 53.005 52.037 -0.019 0.000 0.628 434 A CB -0.437 18.570 19.000 0.011 0.000 0.816 434 A HN 0.345 nan 8.150 nan 0.000 0.444 435 L N -0.764 120.407 121.223 -0.086 0.000 2.201 435 L HA -0.106 4.235 4.340 0.002 0.000 0.212 435 L C 2.249 178.938 176.870 -0.302 0.000 1.105 435 L CA 2.547 57.268 54.840 -0.198 0.000 0.775 435 L CB -0.719 41.245 42.059 -0.158 0.000 0.913 435 L HN 0.657 nan 8.230 nan 0.000 0.440 436 H N -1.418 117.497 119.070 -0.259 0.000 2.326 436 H HA -0.113 4.445 4.556 0.002 0.000 0.301 436 H C 1.933 177.093 175.328 -0.279 0.000 1.081 436 H CA 2.229 58.127 56.048 -0.251 0.000 1.334 436 H CB -0.221 29.443 29.762 -0.164 0.000 1.385 436 H HN 0.286 nan 8.280 nan 0.000 0.504 437 T N 0.376 114.750 114.554 -0.301 0.000 2.746 437 T HA -0.138 4.213 4.350 0.002 0.000 0.267 437 T C 2.216 176.638 174.700 -0.464 0.000 1.039 437 T CA 1.356 63.264 62.100 -0.321 0.000 1.142 437 T CB -0.684 68.101 68.868 -0.139 0.000 0.866 437 T HN 0.563 nan 8.240 nan 0.000 0.444 438 A N 1.193 123.671 122.820 -0.569 0.000 1.873 438 A HA 0.017 4.338 4.320 0.002 0.000 0.215 438 A C 2.181 178.851 177.584 -1.524 0.000 1.186 438 A CA 1.146 52.601 52.037 -0.969 0.000 0.616 438 A CB -0.785 17.653 19.000 -0.937 0.000 0.823 438 A HN 0.334 nan 8.150 nan 0.000 0.442 439 L N 0.017 120.502 121.223 -1.230 0.000 2.046 439 L HA -0.137 4.204 4.340 0.002 0.000 0.208 439 L C 2.413 178.961 176.870 -0.537 0.000 1.077 439 L CA 2.259 56.477 54.840 -1.036 0.000 0.747 439 L CB -0.664 40.831 42.059 -0.940 0.000 0.896 439 L HN 0.485 nan 8.230 nan 0.000 0.432 440 K N -0.594 119.489 120.400 -0.529 0.000 2.097 440 K HA -0.160 4.161 4.320 0.002 0.000 0.205 440 K C 2.189 178.660 176.600 -0.214 0.000 1.050 440 K CA 1.014 57.103 56.287 -0.330 0.000 0.938 440 K CB -0.086 32.150 32.500 -0.439 0.000 0.718 440 K HN 0.257 nan 8.250 nan 0.000 0.442 441 L N 0.193 121.230 121.223 -0.309 0.000 1.994 441 L HA -0.182 4.159 4.340 0.002 0.000 0.208 441 L C 1.945 178.816 176.870 0.001 0.000 1.071 441 L CA 1.393 56.142 54.840 -0.151 0.000 0.745 441 L CB -0.422 41.528 42.059 -0.182 0.000 0.892 441 L HN 0.414 nan 8.230 nan 0.000 0.431 442 W N -0.737 120.421 121.300 -0.237 0.000 2.468 442 W HA -0.173 4.488 4.660 0.002 0.000 0.262 442 W C 2.213 178.703 176.519 -0.048 0.000 1.241 442 W CA 0.316 57.387 57.345 -0.457 0.000 1.232 442 W CB -0.790 28.301 29.460 -0.615 0.000 1.124 442 W HN 0.244 nan 8.180 nan 0.000 0.597 443 M N -0.049 119.677 119.600 0.209 0.000 2.541 443 M HA 0.049 4.530 4.480 0.002 0.000 0.252 443 M C 0.735 177.124 176.300 0.148 0.000 1.125 443 M CA 0.159 55.583 55.300 0.207 0.000 1.091 443 M CB -1.019 31.690 32.600 0.182 0.000 1.420 443 M HN -0.202 nan 8.290 nan 0.000 0.486 444 K N 1.501 121.975 120.400 0.124 0.000 2.550 444 K HA -0.050 4.271 4.320 0.002 0.000 0.280 444 K C 1.465 178.138 176.600 0.123 0.000 0.987 444 K CA 0.533 56.882 56.287 0.103 0.000 1.048 444 K CB 0.695 33.254 32.500 0.099 0.000 0.879 444 K HN 0.254 nan 8.250 nan 0.000 0.491 445 K N 3.435 123.891 120.400 0.094 0.000 2.074 445 K HA -0.215 4.106 4.320 0.002 0.000 0.209 445 K C 1.499 178.157 176.600 0.097 0.000 1.048 445 K CA 2.235 58.576 56.287 0.090 0.000 0.926 445 K CB -0.614 31.926 32.500 0.067 0.000 0.713 445 K HN 0.714 nan 8.250 nan 0.000 0.444 446 E N -0.252 120.004 120.200 0.092 0.000 2.511 446 E HA 0.168 4.519 4.350 0.002 0.000 0.196 446 E C 1.378 178.049 176.600 0.118 0.000 1.066 446 E CA 0.673 57.127 56.400 0.090 0.000 0.871 446 E CB 0.151 29.895 29.700 0.074 0.000 0.863 446 E HN 0.605 nan 8.360 nan 0.000 0.520 447 L N -1.496 119.826 121.223 0.165 0.000 2.953 447 L HA 0.165 4.506 4.340 0.002 0.000 0.258 447 L C 1.801 178.870 176.870 0.331 0.000 1.100 447 L CA -0.000 54.985 54.840 0.242 0.000 0.971 447 L CB 0.026 42.269 42.059 0.307 0.000 1.474 447 L HN -0.001 nan 8.230 nan 0.000 0.540 448 V N 1.130 121.220 119.914 0.293 0.000 2.636 448 V HA -0.313 3.808 4.120 0.002 0.000 0.258 448 V C 2.556 178.798 176.094 0.245 0.000 1.092 448 V CA 2.553 65.038 62.300 0.310 0.000 1.110 448 V CB -0.167 31.786 31.823 0.217 0.000 0.685 448 V HN 0.692 nan 8.190 nan 0.000 0.481 449 S N 0.952 116.756 115.700 0.172 0.000 2.419 449 S HA -0.254 4.217 4.470 0.002 0.000 0.235 449 S C 1.646 176.318 174.600 0.121 0.000 1.019 449 S CA 1.614 59.890 58.200 0.126 0.000 0.982 449 S CB -0.500 62.751 63.200 0.085 0.000 0.789 449 S HN 0.963 nan 8.310 nan 0.000 0.490 450 E N -0.508 119.737 120.200 0.075 0.000 2.476 450 E HA 0.073 4.424 4.350 0.002 0.000 0.199 450 E C 1.263 177.840 176.600 -0.038 0.000 1.021 450 E CA 0.116 56.510 56.400 -0.010 0.000 0.907 450 E CB -0.231 29.370 29.700 -0.164 0.000 0.974 450 E HN 0.634 nan 8.360 nan 0.000 0.489 451 H N 0.247 119.450 119.070 0.221 0.000 2.729 451 H HA 0.333 4.890 4.556 0.002 0.000 0.263 451 H C 2.103 177.499 175.328 0.114 0.000 0.961 451 H CA 0.673 56.797 56.048 0.126 0.000 1.217 451 H CB 0.500 30.370 29.762 0.179 0.000 1.447 451 H HN 0.276 nan 8.280 nan 0.000 0.496 452 A N 2.236 125.233 122.820 0.295 0.000 1.915 452 A HA -0.264 4.057 4.320 0.002 0.000 0.220 452 A C 2.131 179.832 177.584 0.195 0.000 1.198 452 A CA 2.300 54.463 52.037 0.210 0.000 0.647 452 A CB -1.424 17.697 19.000 0.200 0.000 0.825 452 A HN 0.450 nan 8.150 nan 0.000 0.456 453 F N 0.093 120.124 119.950 0.134 0.000 2.333 453 F HA 0.035 4.562 4.527 0.001 0.000 0.300 453 F C 1.619 177.591 175.800 0.286 0.000 1.083 453 F CA 1.533 59.648 58.000 0.191 0.000 1.395 453 F CB -0.749 38.364 39.000 0.188 0.000 1.056 453 F HN 0.303 nan 8.300 nan 0.000 0.529 454 E N 0.715 120.541 120.200 -0.624 0.000 2.435 454 E HA 0.149 4.500 4.350 0.002 0.000 0.195 454 E C 0.512 177.022 176.600 -0.150 0.000 1.029 454 E CA -0.029 56.034 56.400 -0.561 0.000 0.865 454 E CB -0.096 29.230 29.700 -0.623 0.000 0.833 454 E HN 0.477 nan 8.360 nan 0.000 0.510 455 I N 2.907 123.389 120.570 -0.146 0.000 2.517 455 I HA 0.078 4.249 4.170 0.002 0.000 0.285 455 I C -2.032 173.989 176.117 -0.161 0.000 1.106 455 I CA -1.898 59.115 61.300 -0.479 0.000 1.402 455 I CB 0.451 38.080 38.000 -0.619 0.000 1.399 455 I HN -0.111 nan 8.210 nan 0.000 0.535 456 P HA 0.023 nan 4.420 nan 0.000 0.266 456 P C 0.672 177.902 177.300 -0.116 0.000 1.193 456 P CA 0.378 63.440 63.100 -0.064 0.000 0.770 456 P CB 0.515 32.151 31.700 -0.106 0.000 0.836 457 D N 1.821 122.140 120.400 -0.135 0.000 2.144 457 D HA -0.187 4.454 4.640 0.002 0.000 0.199 457 D C 1.143 177.401 176.300 -0.071 0.000 0.984 457 D CA 1.441 55.371 54.000 -0.116 0.000 0.834 457 D CB -1.076 39.640 40.800 -0.140 0.000 0.955 457 D HN 0.549 nan 8.370 nan 0.000 0.465 458 N N -0.742 117.941 118.700 -0.028 0.000 2.434 458 N HA 0.221 4.962 4.740 0.002 0.000 0.196 458 N C 0.226 175.740 175.510 0.007 0.000 1.183 458 N CA 0.126 53.170 53.050 -0.009 0.000 0.849 458 N CB 0.953 39.442 38.487 0.004 0.000 0.992 458 N HN 0.534 nan 8.380 nan 0.000 0.460 459 V N -1.545 118.355 119.914 -0.024 0.000 2.769 459 V HA 0.492 4.613 4.120 0.002 0.000 0.312 459 V C -0.768 175.279 176.094 -0.078 0.000 1.061 459 V CA -1.133 61.152 62.300 -0.024 0.000 0.931 459 V CB 2.044 33.860 31.823 -0.011 0.000 1.010 459 V HN -0.011 nan 8.190 nan 0.000 0.433 460 R N 5.111 125.601 120.500 -0.017 0.000 2.280 460 R HA 0.349 4.690 4.340 0.002 0.000 0.326 460 R C -1.942 174.369 176.300 0.018 0.000 1.080 460 R CA -1.628 54.467 56.100 -0.009 0.000 1.002 460 R CB 1.336 31.654 30.300 0.030 0.000 1.136 460 R HN 0.686 nan 8.270 nan 0.000 0.509 461 P HA -0.239 nan 4.420 nan 0.000 0.214 461 P C 1.350 178.730 177.300 0.133 0.000 1.169 461 P CA 1.812 64.851 63.100 -0.102 0.000 0.908 461 P CB 0.163 31.676 31.700 -0.312 0.000 0.791 462 G N -0.976 107.879 108.800 0.093 0.000 2.422 462 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 462 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 462 G C 1.830 176.806 174.900 0.127 0.000 1.146 462 G CA 0.858 46.024 45.100 0.111 0.000 0.769 462 G HN 0.404 nan 8.290 nan 0.000 0.547 463 H N -0.088 119.012 119.070 0.050 0.000 2.333 463 H HA 0.018 4.575 4.556 0.002 0.000 0.302 463 H C 2.528 177.895 175.328 0.065 0.000 1.075 463 H CA 1.257 57.332 56.048 0.045 0.000 1.348 463 H CB -0.073 29.705 29.762 0.026 0.000 1.393 463 H HN 0.221 nan 8.280 nan 0.000 0.509 464 L N 1.560 122.852 121.223 0.114 0.000 2.042 464 L HA -0.173 4.168 4.340 0.002 0.000 0.210 464 L C 2.452 179.350 176.870 0.046 0.000 1.076 464 L CA 1.434 56.327 54.840 0.087 0.000 0.749 464 L CB -0.916 41.275 42.059 0.220 0.000 0.893 464 L HN 0.318 nan 8.230 nan 0.000 0.432 465 I N -0.415 120.217 120.570 0.104 0.000 2.286 465 I HA -0.304 3.868 4.170 0.002 0.000 0.248 465 I C 2.802 178.971 176.117 0.086 0.000 1.115 465 I CA 1.487 62.848 61.300 0.102 0.000 1.392 465 I CB -0.831 37.216 38.000 0.078 0.000 1.065 465 I HN 0.342 nan 8.210 nan 0.000 0.418 466 K N 0.657 121.052 120.400 -0.008 0.000 2.001 466 K HA -0.158 4.163 4.320 0.002 0.000 0.208 466 K C 1.906 178.436 176.600 -0.116 0.000 1.048 466 K CA 1.421 57.675 56.287 -0.055 0.000 0.932 466 K CB -0.878 31.565 32.500 -0.094 0.000 0.715 466 K HN 0.279 nan 8.250 nan 0.000 0.437 467 E N 0.344 120.414 120.200 -0.217 0.000 2.160 467 E HA -0.135 4.216 4.350 0.002 0.000 0.195 467 E C 2.013 178.543 176.600 -0.117 0.000 0.991 467 E CA 0.989 57.276 56.400 -0.189 0.000 0.810 467 E CB -0.335 29.229 29.700 -0.227 0.000 0.742 467 E HN 0.359 nan 8.360 nan 0.000 0.466 468 L N 1.004 122.176 121.223 -0.086 0.000 2.056 468 L HA -0.101 4.240 4.340 0.002 0.000 0.207 468 L C 2.584 179.326 176.870 -0.215 0.000 1.078 468 L CA 2.088 56.873 54.840 -0.092 0.000 0.749 468 L CB -1.071 41.002 42.059 0.025 0.000 0.901 468 L HN 0.124 nan 8.230 nan 0.000 0.433 469 S N 0.184 115.749 115.700 -0.226 0.000 2.356 469 S HA -0.266 4.205 4.470 0.002 0.000 0.223 469 S C 1.919 176.397 174.600 -0.203 0.000 1.032 469 S CA 2.005 60.009 58.200 -0.326 0.000 1.005 469 S CB -0.534 62.587 63.200 -0.133 0.000 0.867 469 S HN 0.584 nan 8.310 nan 0.000 0.449 470 K N 0.321 120.642 120.400 -0.131 0.000 2.103 470 K HA 0.097 4.418 4.320 0.002 0.000 0.204 470 K C 1.752 178.294 176.600 -0.097 0.000 1.052 470 K CA 1.235 57.463 56.287 -0.098 0.000 0.945 470 K CB -0.538 31.918 32.500 -0.073 0.000 0.722 470 K HN 0.251 nan 8.250 nan 0.000 0.443 471 V N 2.013 121.864 119.914 -0.104 0.000 2.515 471 V HA -0.176 3.945 4.120 0.002 0.000 0.250 471 V C 2.223 178.257 176.094 -0.100 0.000 1.058 471 V CA 1.403 63.650 62.300 -0.089 0.000 1.064 471 V CB -0.410 31.364 31.823 -0.082 0.000 0.675 471 V HN 0.301 nan 8.190 nan 0.000 0.461 472 I N -0.007 120.479 120.570 -0.140 0.000 2.333 472 I HA -0.146 4.025 4.170 0.002 0.000 0.246 472 I C 3.062 179.109 176.117 -0.117 0.000 1.106 472 I CA 1.323 62.537 61.300 -0.143 0.000 1.411 472 I CB -0.632 37.236 38.000 -0.219 0.000 1.082 472 I HN 0.277 nan 8.210 nan 0.000 0.420 473 R N 1.305 121.731 120.500 -0.124 0.000 2.083 473 R HA -0.095 4.246 4.340 0.002 0.000 0.237 473 R C 2.396 178.656 176.300 -0.066 0.000 1.137 473 R CA 1.729 57.775 56.100 -0.090 0.000 0.951 473 R CB -1.716 28.533 30.300 -0.084 0.000 0.851 473 R HN 0.493 nan 8.270 nan 0.000 0.434 474 A N 1.030 123.811 122.820 -0.065 0.000 1.873 474 A HA -0.070 4.251 4.320 0.002 0.000 0.218 474 A C 2.467 180.024 177.584 -0.046 0.000 1.193 474 A CA 1.669 53.675 52.037 -0.051 0.000 0.629 474 A CB -0.433 18.538 19.000 -0.050 0.000 0.826 474 A HN 0.529 nan 8.150 nan 0.000 0.447 475 I N -0.352 120.187 120.570 -0.051 0.000 2.361 475 I HA -0.253 3.918 4.170 0.002 0.000 0.251 475 I C 3.021 179.115 176.117 -0.039 0.000 1.133 475 I CA 1.525 62.800 61.300 -0.043 0.000 1.413 475 I CB -0.549 37.422 38.000 -0.049 0.000 1.073 475 I HN 0.619 nan 8.210 nan 0.000 0.424 476 E N 0.981 121.154 120.200 -0.045 0.000 2.072 476 E HA -0.205 4.146 4.350 0.002 0.000 0.190 476 E C 2.115 178.696 176.600 -0.030 0.000 0.982 476 E CA 1.467 57.844 56.400 -0.038 0.000 0.803 476 E CB -0.954 28.719 29.700 -0.045 0.000 0.755 476 E HN 0.677 nan 8.360 nan 0.000 0.453 477 E N 0.096 120.277 120.200 -0.032 0.000 2.016 477 E HA 0.082 4.433 4.350 0.002 0.000 0.190 477 E C 2.110 178.696 176.600 -0.024 0.000 0.985 477 E CA 1.432 57.816 56.400 -0.027 0.000 0.802 477 E CB -1.098 28.585 29.700 -0.028 0.000 0.762 477 E HN 0.859 nan 8.360 nan 0.000 0.448 478 E N 1.283 121.468 120.200 -0.026 0.000 2.352 478 E HA 0.198 4.549 4.350 0.002 0.000 0.197 478 E C 0.370 176.959 176.600 -0.019 0.000 1.224 478 E CA 0.409 56.795 56.400 -0.023 0.000 1.118 478 E CB -0.945 28.739 29.700 -0.027 0.000 1.198 478 E HN 0.461 nan 8.360 nan 0.000 0.454 479 N N 0.000 118.690 118.700 -0.017 0.000 1.763 479 N HA 0.000 4.741 4.740 0.002 0.000 0.220 479 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 479 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667