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 3kva_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 0.000 177.341 177.300 0.068 0.000 1.155 114 P CA 0.000 63.133 63.100 0.055 0.000 0.800 114 P CB 0.000 31.728 31.700 0.046 0.000 0.726 115 V N 2.944 122.920 119.914 0.103 0.000 2.318 115 V HA 0.298 4.419 4.120 0.001 0.000 0.271 115 V C 0.088 176.285 176.094 0.172 0.000 1.030 115 V CA -0.586 61.799 62.300 0.141 0.000 0.844 115 V CB 1.189 33.114 31.823 0.170 0.000 1.015 115 V HN 0.456 nan 8.190 nan 0.000 0.460 116 Q N 2.993 122.851 119.800 0.096 0.000 2.288 116 Q HA 0.510 4.850 4.340 0.001 0.000 0.254 116 Q C 0.421 176.321 176.000 -0.167 0.000 0.932 116 Q CA -0.183 55.624 55.803 0.006 0.000 0.902 116 Q CB 1.798 30.531 28.738 -0.009 0.000 1.203 116 Q HN 0.846 nan 8.270 nan 0.000 0.415 117 A N 1.133 123.725 122.820 -0.380 0.000 2.498 117 A HA 0.411 4.731 4.320 0.001 0.000 0.239 117 A C 1.260 178.528 177.584 -0.527 0.000 1.068 117 A CA 0.907 52.346 52.037 -0.998 0.000 0.766 117 A CB -0.284 18.446 19.000 -0.450 0.000 1.003 117 A HN 0.978 nan 8.150 nan 0.000 0.497 118 G N 1.074 109.542 108.800 -0.554 0.000 2.336 118 G HA2 -0.217 3.743 3.960 0.001 0.000 0.233 118 G HA3 -0.217 3.743 3.960 0.001 0.000 0.233 118 G C 0.861 175.782 174.900 0.034 0.000 1.053 118 G CA 1.001 46.073 45.100 -0.046 0.000 0.625 118 G HN 2.215 nan 8.290 nan 0.000 0.511 119 T N -1.044 113.521 114.554 0.018 0.000 2.856 119 T HA 0.464 4.814 4.350 0.001 0.000 0.306 119 T C 1.354 176.121 174.700 0.111 0.000 1.062 119 T CA 0.873 63.015 62.100 0.069 0.000 1.083 119 T CB 1.507 70.412 68.868 0.061 0.000 0.984 119 T HN 0.590 nan 8.240 nan 0.000 0.542 120 R N 0.810 121.355 120.500 0.076 0.000 2.127 120 R HA -0.083 4.257 4.340 0.001 0.000 0.238 120 R C 2.209 178.540 176.300 0.052 0.000 1.134 120 R CA 2.294 58.430 56.100 0.061 0.000 0.975 120 R CB -1.277 29.048 30.300 0.041 0.000 0.865 120 R HN 0.839 nan 8.270 nan 0.000 0.447 121 T N -0.025 114.566 114.554 0.062 0.000 2.809 121 T HA -0.059 4.291 4.350 0.001 0.000 0.260 121 T C 1.275 175.999 174.700 0.039 0.000 1.039 121 T CA 1.249 63.373 62.100 0.041 0.000 1.141 121 T CB -0.403 68.492 68.868 0.047 0.000 0.869 121 T HN 0.289 nan 8.240 nan 0.000 0.437 122 F N 1.637 121.543 119.950 -0.073 0.000 2.126 122 F HA -0.102 4.425 4.527 0.001 0.000 0.299 122 F C 1.731 177.425 175.800 -0.177 0.000 1.096 122 F CA 0.964 58.889 58.000 -0.125 0.000 1.255 122 F CB -0.312 38.615 39.000 -0.121 0.000 0.997 122 F HN 0.017 nan 8.300 nan 0.000 0.479 123 I N 0.756 121.340 120.570 0.024 0.000 2.493 123 I HA -0.213 3.957 4.170 0.001 0.000 0.254 123 I C 2.383 178.428 176.117 -0.120 0.000 1.160 123 I CA 1.182 62.443 61.300 -0.066 0.000 1.445 123 I CB -0.898 37.133 38.000 0.052 0.000 1.086 123 I HN 0.138 nan 8.210 nan 0.000 0.433 124 K N 0.731 121.072 120.400 -0.098 0.000 2.057 124 K HA -0.193 4.127 4.320 0.001 0.000 0.206 124 K C 1.971 178.477 176.600 -0.157 0.000 1.050 124 K CA 1.553 57.785 56.287 -0.092 0.000 0.935 124 K CB -0.039 32.423 32.500 -0.063 0.000 0.715 124 K HN 0.306 nan 8.250 nan 0.000 0.439 125 E N 0.408 120.461 120.200 -0.246 0.000 2.106 125 E HA -0.176 4.175 4.350 0.001 0.000 0.192 125 E C 1.934 178.290 176.600 -0.406 0.000 0.984 125 E CA 0.816 57.021 56.400 -0.324 0.000 0.806 125 E CB -0.003 29.462 29.700 -0.391 0.000 0.750 125 E HN 0.178 nan 8.360 nan 0.000 0.458 126 L N 1.050 121.962 121.223 -0.518 0.000 2.056 126 L HA -0.117 4.224 4.340 0.001 0.000 0.207 126 L C 1.985 178.792 176.870 -0.106 0.000 1.078 126 L CA 1.697 56.264 54.840 -0.454 0.000 0.749 126 L CB -0.085 41.612 42.059 -0.603 0.000 0.901 126 L HN -0.106 nan 8.230 nan 0.000 0.433 127 R N -0.978 119.474 120.500 -0.080 0.000 2.189 127 R HA -0.048 4.292 4.340 0.001 0.000 0.218 127 R C 2.228 178.540 176.300 0.019 0.000 1.074 127 R CA 1.134 57.248 56.100 0.025 0.000 0.991 127 R CB -0.162 30.147 30.300 0.014 0.000 0.883 127 R HN 0.634 nan 8.270 nan 0.000 0.457 128 S N -0.124 115.544 115.700 -0.053 0.000 2.441 128 S HA 0.057 4.527 4.470 0.001 0.000 0.224 128 S C 0.934 175.476 174.600 -0.096 0.000 1.043 128 S CA -0.291 57.871 58.200 -0.064 0.000 0.948 128 S CB 0.049 63.193 63.200 -0.093 0.000 0.810 128 S HN 0.065 nan 8.310 nan 0.000 0.504 129 R N 1.115 121.501 120.500 -0.190 0.000 2.638 129 R HA 0.255 4.596 4.340 0.001 0.000 0.268 129 R C -1.049 175.096 176.300 -0.259 0.000 1.006 129 R CA 0.210 56.081 56.100 -0.380 0.000 1.088 129 R CB 0.320 30.126 30.300 -0.823 0.000 0.950 129 R HN 0.169 nan 8.270 nan 0.000 0.419 130 V N 5.690 125.441 119.914 -0.270 0.000 2.266 130 V HA 0.223 4.343 4.120 0.001 0.000 0.271 130 V C -0.440 175.620 176.094 -0.056 0.000 1.032 130 V CA -0.505 61.770 62.300 -0.042 0.000 0.806 130 V CB -0.118 31.698 31.823 -0.013 0.000 1.052 130 V HN 0.483 nan 8.190 nan 0.000 0.449 131 F N 5.153 125.160 119.950 0.095 0.000 2.403 131 F HA 0.461 4.989 4.527 0.001 0.000 0.320 131 F C -1.261 174.605 175.800 0.110 0.000 1.176 131 F CA -2.438 55.627 58.000 0.108 0.000 1.206 131 F CB -0.118 39.003 39.000 0.202 0.000 1.235 131 F HN 0.266 nan 8.300 nan 0.000 0.565 132 P HA -0.002 nan 4.420 nan 0.000 0.268 132 P C -0.431 177.078 177.300 0.349 0.000 1.205 132 P CA -0.191 63.054 63.100 0.241 0.000 0.771 132 P CB 1.030 32.820 31.700 0.151 0.000 0.858 133 S N 1.410 117.282 115.700 0.286 0.000 2.562 133 S HA 0.243 4.713 4.470 0.001 0.000 0.281 133 S C 1.639 176.407 174.600 0.280 0.000 1.333 133 S CA 0.008 58.356 58.200 0.246 0.000 1.052 133 S CB 0.039 63.332 63.200 0.154 0.000 0.884 133 S HN 0.499 nan 8.310 nan 0.000 0.506 134 A N 3.547 126.481 122.820 0.191 0.000 2.172 134 A HA -0.023 4.297 4.320 0.001 0.000 0.216 134 A C 1.595 179.147 177.584 -0.054 0.000 1.154 134 A CA 1.168 53.244 52.037 0.065 0.000 0.701 134 A CB -0.411 18.608 19.000 0.032 0.000 0.789 134 A HN 0.883 nan 8.150 nan 0.000 0.465 135 D N 0.194 120.600 120.400 0.009 0.000 2.310 135 D HA -0.108 4.532 4.640 0.001 0.000 0.212 135 D C 1.513 177.797 176.300 -0.027 0.000 0.965 135 D CA 0.762 54.757 54.000 -0.010 0.000 0.879 135 D CB -0.137 40.678 40.800 0.024 0.000 0.921 135 D HN 0.602 nan 8.370 nan 0.000 0.510 136 E N 0.021 120.204 120.200 -0.029 0.000 2.274 136 E HA -0.063 4.288 4.350 0.001 0.000 0.194 136 E C 2.083 178.605 176.600 -0.129 0.000 0.996 136 E CA 0.591 56.975 56.400 -0.027 0.000 0.840 136 E CB 0.367 30.126 29.700 0.098 0.000 0.772 136 E HN 0.526 nan 8.360 nan 0.000 0.491 137 I N -2.118 118.291 120.570 -0.268 0.000 4.530 137 I HA 0.184 4.355 4.170 0.001 0.000 0.318 137 I C 1.125 177.129 176.117 -0.188 0.000 1.257 137 I CA -0.436 60.710 61.300 -0.256 0.000 1.301 137 I CB 0.126 37.860 38.000 -0.444 0.000 1.297 137 I HN -0.177 nan 8.210 nan 0.000 0.451 138 I N 1.776 122.225 120.570 -0.201 0.000 2.882 138 I HA 0.396 4.566 4.170 0.001 0.000 0.286 138 I C -0.573 175.491 176.117 -0.088 0.000 1.139 138 I CA -0.175 61.028 61.300 -0.162 0.000 1.379 138 I CB 1.016 38.918 38.000 -0.163 0.000 1.410 138 I HN -0.014 nan 8.210 nan 0.000 0.594 139 I N 4.008 124.538 120.570 -0.066 0.000 2.378 139 I HA 0.356 4.526 4.170 0.001 0.000 0.291 139 I C -0.293 175.784 176.117 -0.068 0.000 0.992 139 I CA -0.669 60.606 61.300 -0.042 0.000 1.154 139 I CB 1.440 39.439 38.000 -0.002 0.000 1.315 139 I HN 0.595 nan 8.210 nan 0.000 0.448 140 K N 8.482 128.836 120.400 -0.077 0.000 2.213 140 K HA 0.687 5.007 4.320 0.001 0.000 0.270 140 K C -0.545 175.958 176.600 -0.161 0.000 1.002 140 K CA -0.445 55.777 56.287 -0.108 0.000 0.868 140 K CB 1.583 34.026 32.500 -0.096 0.000 1.093 140 K HN 0.604 nan 8.250 nan 0.000 0.454 141 M N -0.558 118.915 119.600 -0.212 0.000 2.716 141 M HA 0.444 4.924 4.480 0.001 0.000 0.278 141 M C -1.149 174.966 176.300 -0.308 0.000 1.281 141 M CA -1.054 54.093 55.300 -0.254 0.000 0.814 141 M CB 1.477 33.906 32.600 -0.285 0.000 1.719 141 M HN 0.376 nan 8.290 nan 0.000 0.457 142 H N -0.023 118.943 119.070 -0.173 0.000 2.505 142 H HA 0.433 4.989 4.556 0.001 0.000 0.351 142 H C 1.347 176.571 175.328 -0.173 0.000 1.151 142 H CA 0.866 56.827 56.048 -0.146 0.000 1.339 142 H CB 1.314 31.001 29.762 -0.125 0.000 1.483 142 H HN 0.946 nan 8.280 nan 0.000 0.558 143 G N 0.370 109.157 108.800 -0.022 0.000 2.485 143 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 143 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 143 G C 1.370 176.200 174.900 -0.117 0.000 1.115 143 G CA 1.203 46.252 45.100 -0.084 0.000 0.751 143 G HN 0.612 nan 8.290 nan 0.000 0.567 144 S N 0.118 115.769 115.700 -0.081 0.000 2.414 144 S HA -0.042 4.428 4.470 0.001 0.000 0.227 144 S C 2.093 176.603 174.600 -0.150 0.000 1.022 144 S CA 0.922 59.057 58.200 -0.110 0.000 0.958 144 S CB -0.207 62.935 63.200 -0.097 0.000 0.797 144 S HN 0.557 nan 8.310 nan 0.000 0.493 145 Q N 0.370 120.068 119.800 -0.170 0.000 2.172 145 Q HA 0.142 4.482 4.340 0.001 0.000 0.200 145 Q C 0.338 176.093 176.000 -0.409 0.000 0.964 145 Q CA 0.348 55.989 55.803 -0.269 0.000 0.855 145 Q CB -0.328 28.240 28.738 -0.284 0.000 0.918 145 Q HN 0.387 nan 8.270 nan 0.000 0.444 146 L N 2.790 123.778 121.223 -0.391 0.000 2.505 146 L HA 0.068 4.409 4.340 0.001 0.000 0.279 146 L C -0.197 176.482 176.870 -0.319 0.000 1.211 146 L CA 0.561 55.133 54.840 -0.447 0.000 1.059 146 L CB -0.369 41.387 42.059 -0.505 0.000 1.340 146 L HN 0.031 nan 8.230 nan 0.000 0.447 147 T N -0.653 113.773 114.554 -0.212 0.000 2.924 147 T HA 0.266 4.616 4.350 0.001 0.000 0.291 147 T C 0.619 175.260 174.700 -0.097 0.000 1.045 147 T CA -0.420 61.596 62.100 -0.139 0.000 1.015 147 T CB 1.444 70.261 68.868 -0.085 0.000 1.103 147 T HN 0.522 nan 8.240 nan 0.000 0.496 148 Q N 0.145 119.879 119.800 -0.109 0.000 2.170 148 Q HA -0.167 4.174 4.340 0.001 0.000 0.203 148 Q C 2.240 178.207 176.000 -0.056 0.000 0.976 148 Q CA 1.380 57.125 55.803 -0.098 0.000 0.858 148 Q CB -0.079 28.617 28.738 -0.070 0.000 0.907 148 Q HN 0.706 nan 8.270 nan 0.000 0.433 149 R N -0.459 120.026 120.500 -0.024 0.000 2.070 149 R HA -0.213 4.127 4.340 0.001 0.000 0.233 149 R C 2.099 178.402 176.300 0.005 0.000 1.137 149 R CA 1.964 58.064 56.100 0.000 0.000 0.945 149 R CB -0.926 29.379 30.300 0.009 0.000 0.845 149 R HN 0.493 nan 8.270 nan 0.000 0.430 150 Y N 0.646 120.879 120.300 -0.111 0.000 2.097 150 Y HA -0.235 4.316 4.550 0.001 0.000 0.282 150 Y C 1.718 177.555 175.900 -0.104 0.000 1.152 150 Y CA 2.119 60.121 58.100 -0.164 0.000 1.136 150 Y CB -0.399 37.893 38.460 -0.280 0.000 0.975 150 Y HN 0.071 nan 8.280 nan 0.000 0.498 151 L N 0.199 121.321 121.223 -0.167 0.000 2.012 151 L HA -0.243 4.097 4.340 0.001 0.000 0.210 151 L C 2.340 179.068 176.870 -0.238 0.000 1.073 151 L CA 1.949 56.645 54.840 -0.240 0.000 0.748 151 L CB -0.687 41.249 42.059 -0.205 0.000 0.891 151 L HN 0.287 nan 8.230 nan 0.000 0.431 152 E N 0.042 120.127 120.200 -0.192 0.000 2.401 152 E HA -0.209 4.141 4.350 0.001 0.000 0.199 152 E C 2.246 178.789 176.600 -0.095 0.000 1.023 152 E CA 1.312 57.593 56.400 -0.199 0.000 0.859 152 E CB 0.004 29.667 29.700 -0.061 0.000 0.780 152 E HN 0.544 nan 8.360 nan 0.000 0.523 153 K N 0.065 120.419 120.400 -0.076 0.000 2.216 153 K HA 0.041 4.361 4.320 0.001 0.000 0.207 153 K C 1.585 178.102 176.600 -0.139 0.000 1.041 153 K CA 0.791 57.050 56.287 -0.047 0.000 0.966 153 K CB -0.642 31.878 32.500 0.033 0.000 0.955 153 K HN 0.090 nan 8.250 nan 0.000 0.468 154 H N -0.369 118.467 119.070 -0.391 0.000 2.529 154 H HA 0.376 4.933 4.556 0.001 0.000 0.277 154 H C 1.205 176.393 175.328 -0.233 0.000 0.999 154 H CA 0.301 56.127 56.048 -0.370 0.000 1.256 154 H CB 0.001 29.342 29.762 -0.702 0.000 1.402 154 H HN 0.831 nan 8.280 nan 0.000 0.566 155 G N 0.177 108.913 108.800 -0.107 0.000 2.730 155 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 155 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 155 G C -0.882 174.073 174.900 0.092 0.000 1.343 155 G CA -0.348 44.737 45.100 -0.025 0.000 0.826 155 G HN 0.280 nan 8.290 nan 0.000 0.582 156 F N 1.842 121.753 119.950 -0.065 0.000 2.449 156 F HA 0.497 5.024 4.527 0.001 0.000 0.329 156 F C 0.437 176.257 175.800 0.034 0.000 1.245 156 F CA -1.676 56.304 58.000 -0.034 0.000 1.193 156 F CB 0.383 39.324 39.000 -0.098 0.000 1.425 156 F HN 0.350 nan 8.300 nan 0.000 0.544 157 D N 2.039 122.487 120.400 0.081 0.000 2.398 157 D HA 0.149 4.789 4.640 0.001 0.000 0.210 157 D C 0.321 176.682 176.300 0.102 0.000 1.094 157 D CA 0.701 54.746 54.000 0.076 0.000 0.839 157 D CB 1.229 42.104 40.800 0.125 0.000 0.963 157 D HN 0.233 nan 8.370 nan 0.000 0.506 158 V N -2.847 117.004 119.914 -0.105 0.000 3.159 158 V HA 0.604 4.725 4.120 0.001 0.000 0.308 158 V C -3.112 172.693 176.094 -0.482 0.000 1.190 158 V CA -2.618 59.461 62.300 -0.368 0.000 1.037 158 V CB 2.178 33.913 31.823 -0.146 0.000 1.060 158 V HN -0.355 nan 8.190 nan 0.000 0.437 159 P HA 0.423 nan 4.420 nan 0.000 0.268 159 P C -0.752 176.465 177.300 -0.138 0.000 1.205 159 P CA 0.328 63.173 63.100 -0.425 0.000 0.771 159 P CB 0.311 31.692 31.700 -0.532 0.000 0.858 160 I N 3.061 123.663 120.570 0.054 0.000 2.433 160 I HA 0.418 4.588 4.170 0.001 0.000 0.292 160 I C -0.032 176.145 176.117 0.100 0.000 1.001 160 I CA -0.885 60.451 61.300 0.060 0.000 1.119 160 I CB 1.656 39.682 38.000 0.042 0.000 1.289 160 I HN 0.244 nan 8.210 nan 0.000 0.438 161 M N 7.880 127.490 119.600 0.016 0.000 2.268 161 M HA 0.483 4.963 4.480 0.001 0.000 0.344 161 M C -1.483 174.815 176.300 -0.003 0.000 1.106 161 M CA -0.417 54.899 55.300 0.027 0.000 1.010 161 M CB 1.462 34.054 32.600 -0.013 0.000 1.649 161 M HN 0.257 nan 8.290 nan 0.000 0.443 162 V N 9.408 129.343 119.914 0.036 0.000 2.305 162 V HA 0.373 4.494 4.120 0.001 0.000 0.275 162 V C -1.800 174.211 176.094 -0.139 0.000 1.020 162 V CA -0.930 61.347 62.300 -0.038 0.000 0.811 162 V CB 1.116 32.989 31.823 0.083 0.000 1.031 162 V HN 0.824 nan 8.190 nan 0.000 0.439 163 P HA -0.117 nan 4.420 nan 0.000 0.215 163 P C 0.296 177.302 177.300 -0.490 0.000 1.157 163 P CA 1.140 63.853 63.100 -0.646 0.000 0.868 163 P CB 0.651 32.075 31.700 -0.460 0.000 0.788 164 K N 0.321 120.578 120.400 -0.238 0.000 2.138 164 K HA 0.297 4.618 4.320 0.001 0.000 0.263 164 K C 1.174 177.756 176.600 -0.030 0.000 0.965 164 K CA -0.530 55.695 56.287 -0.104 0.000 0.868 164 K CB 1.414 33.880 32.500 -0.058 0.000 1.083 164 K HN -0.035 nan 8.250 nan 0.000 0.443 165 L N -1.410 119.834 121.223 0.036 0.000 2.650 165 L HA 0.191 4.532 4.340 0.001 0.000 0.235 165 L C -0.543 176.328 176.870 0.002 0.000 1.149 165 L CA -0.027 54.846 54.840 0.055 0.000 0.887 165 L CB -0.268 41.847 42.059 0.093 0.000 1.021 165 L HN 0.356 nan 8.230 nan 0.000 0.441 166 D N 2.328 122.726 120.400 -0.003 0.000 2.472 166 D HA 0.042 4.683 4.640 0.001 0.000 0.248 166 D C 0.518 176.802 176.300 -0.027 0.000 1.174 166 D CA 0.657 54.649 54.000 -0.013 0.000 0.883 166 D CB 0.449 41.250 40.800 0.002 0.000 1.149 166 D HN 0.265 nan 8.370 nan 0.000 0.488 167 D N 0.917 121.289 120.400 -0.046 0.000 2.876 167 D HA -0.200 4.440 4.640 0.001 0.000 0.196 167 D C 1.319 177.568 176.300 -0.085 0.000 1.014 167 D CA 0.423 54.384 54.000 -0.065 0.000 1.012 167 D CB -1.034 39.729 40.800 -0.061 0.000 1.080 167 D HN 0.392 nan 8.370 nan 0.000 0.438 168 L N -0.045 121.131 121.223 -0.079 0.000 2.313 168 L HA 0.112 4.453 4.340 0.001 0.000 0.214 168 L C 2.061 178.850 176.870 -0.135 0.000 1.119 168 L CA 1.268 56.051 54.840 -0.096 0.000 0.809 168 L CB -0.204 41.831 42.059 -0.040 0.000 0.933 168 L HN 0.351 nan 8.230 nan 0.000 0.449 169 G N 0.608 109.331 108.800 -0.129 0.000 2.157 169 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 169 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 169 G C -0.023 174.768 174.900 -0.181 0.000 0.979 169 G CA 0.077 45.091 45.100 -0.143 0.000 0.650 169 G HN 0.170 nan 8.290 nan 0.000 0.529 170 L N 1.461 122.566 121.223 -0.197 0.000 2.325 170 L HA 0.726 5.067 4.340 0.001 0.000 0.284 170 L C 0.562 177.292 176.870 -0.233 0.000 1.089 170 L CA -0.602 54.080 54.840 -0.263 0.000 0.836 170 L CB 0.523 42.413 42.059 -0.281 0.000 1.184 170 L HN 0.292 nan 8.230 nan 0.000 0.444 171 R N 5.276 125.634 120.500 -0.237 0.000 2.514 171 R HA 0.838 5.179 4.340 0.001 0.000 0.301 171 R C -1.759 174.370 176.300 -0.285 0.000 0.962 171 R CA -0.679 55.290 56.100 -0.219 0.000 0.882 171 R CB 1.030 31.227 30.300 -0.171 0.000 1.143 171 R HN 0.661 nan 8.270 nan 0.000 0.452 172 L N 1.024 122.061 121.223 -0.310 0.000 2.866 172 L HA 0.533 4.874 4.340 0.001 0.000 0.262 172 L C -2.767 173.876 176.870 -0.379 0.000 0.986 172 L CA -2.007 52.570 54.840 -0.438 0.000 0.925 172 L CB 0.210 41.898 42.059 -0.619 0.000 1.484 172 L HN 0.522 nan 8.230 nan 0.000 0.414 173 P HA 0.098 nan 4.420 nan 0.000 0.266 173 P C -0.148 177.090 177.300 -0.103 0.000 1.186 173 P CA 0.129 63.009 63.100 -0.367 0.000 0.767 173 P CB 0.369 31.566 31.700 -0.838 0.000 0.820 174 S N 2.350 118.064 115.700 0.023 0.000 2.576 174 S HA 0.080 4.551 4.470 0.001 0.000 0.272 174 S C -1.594 173.140 174.600 0.224 0.000 1.352 174 S CA -0.879 57.384 58.200 0.105 0.000 1.021 174 S CB -0.521 62.738 63.200 0.098 0.000 0.887 174 S HN 0.298 nan 8.310 nan 0.000 0.542 175 P HA -0.089 nan 4.420 nan 0.000 0.225 175 P C 1.053 178.552 177.300 0.331 0.000 1.141 175 P CA 1.315 64.621 63.100 0.343 0.000 0.774 175 P CB -0.437 31.411 31.700 0.247 0.000 0.760 176 T N -5.964 108.735 114.554 0.242 0.000 3.060 176 T HA 0.091 4.442 4.350 0.001 0.000 0.249 176 T C 0.369 175.204 174.700 0.225 0.000 1.079 176 T CA -0.416 61.772 62.100 0.147 0.000 1.013 176 T CB -0.765 68.156 68.868 0.089 0.000 0.975 176 T HN -0.095 nan 8.240 nan 0.000 0.518 177 F N 4.894 124.971 119.950 0.211 0.000 2.571 177 F HA 0.305 4.832 4.527 -0.000 0.000 0.390 177 F C 0.901 176.905 175.800 0.339 0.000 1.043 177 F CA -0.836 57.295 58.000 0.219 0.000 1.164 177 F CB 0.153 39.271 39.000 0.196 0.000 1.049 177 F HN 0.246 nan 8.300 nan 0.000 0.552 178 S N 4.136 119.731 115.700 -0.174 0.000 2.738 178 S HA 0.324 4.795 4.470 0.001 0.000 0.284 178 S C 0.752 175.270 174.600 -0.137 0.000 1.146 178 S CA -0.491 57.683 58.200 -0.043 0.000 0.997 178 S CB 1.407 64.545 63.200 -0.104 0.000 1.081 178 S HN 0.564 nan 8.310 nan 0.000 0.553 179 V N 0.513 120.415 119.914 -0.020 0.000 2.667 179 V HA -0.073 4.048 4.120 0.001 0.000 0.252 179 V C 2.203 178.236 176.094 -0.102 0.000 1.065 179 V CA 2.087 64.320 62.300 -0.111 0.000 1.083 179 V CB -0.688 30.944 31.823 -0.318 0.000 0.692 179 V HN 0.895 nan 8.190 nan 0.000 0.468 180 M N 0.076 119.617 119.600 -0.098 0.000 2.156 180 M HA -0.098 4.383 4.480 0.001 0.000 0.264 180 M C 1.596 177.839 176.300 -0.095 0.000 1.067 180 M CA 1.940 57.200 55.300 -0.066 0.000 1.131 180 M CB -0.518 32.050 32.600 -0.053 0.000 1.368 180 M HN 0.318 nan 8.290 nan 0.000 0.416 181 D N -0.577 119.681 120.400 -0.237 0.000 2.117 181 D HA -0.139 4.501 4.640 0.001 0.000 0.197 181 D C 2.124 178.378 176.300 -0.076 0.000 0.987 181 D CA 1.496 55.333 54.000 -0.271 0.000 0.829 181 D CB -0.598 39.674 40.800 -0.879 0.000 0.961 181 D HN 0.265 nan 8.370 nan 0.000 0.460 182 V N 1.151 120.965 119.914 -0.166 0.000 2.392 182 V HA -0.234 3.887 4.120 0.001 0.000 0.249 182 V C 2.421 178.582 176.094 0.113 0.000 1.059 182 V CA 1.816 64.175 62.300 0.099 0.000 1.051 182 V CB -0.479 31.385 31.823 0.068 0.000 0.658 182 V HN 0.264 nan 8.190 nan 0.000 0.455 183 E N 0.292 120.531 120.200 0.065 0.000 2.152 183 E HA -0.209 4.141 4.350 0.001 0.000 0.192 183 E C 2.419 179.068 176.600 0.081 0.000 0.983 183 E CA 1.349 57.802 56.400 0.087 0.000 0.818 183 E CB 0.005 29.761 29.700 0.094 0.000 0.758 183 E HN 0.613 nan 8.360 nan 0.000 0.467 184 R N 0.467 121.004 120.500 0.061 0.000 2.070 184 R HA -0.156 4.185 4.340 0.001 0.000 0.227 184 R C 2.075 178.375 176.300 -0.000 0.000 1.147 184 R CA 1.891 57.987 56.100 -0.007 0.000 0.924 184 R CB -1.943 28.309 30.300 -0.080 0.000 0.827 184 R HN 0.323 nan 8.270 nan 0.000 0.431 185 Y N 0.590 120.926 120.300 0.059 0.000 2.298 185 Y HA -0.145 4.406 4.550 0.001 0.000 0.287 185 Y C 2.387 178.321 175.900 0.056 0.000 1.164 185 Y CA 1.763 59.907 58.100 0.075 0.000 1.229 185 Y CB -0.048 38.493 38.460 0.134 0.000 0.977 185 Y HN 0.107 nan 8.280 nan 0.000 0.538 186 V N -2.031 117.998 119.914 0.190 0.000 2.922 186 V HA 0.349 4.470 4.120 0.001 0.000 0.242 186 V C 0.797 176.947 176.094 0.093 0.000 1.094 186 V CA 0.819 63.199 62.300 0.134 0.000 1.106 186 V CB -0.069 31.825 31.823 0.119 0.000 0.799 186 V HN 0.392 nan 8.190 nan 0.000 0.474 187 G N 0.168 109.016 108.800 0.080 0.000 3.224 187 G HA2 0.041 4.001 3.960 0.001 0.000 0.684 187 G HA3 0.041 4.001 3.960 0.001 0.000 0.684 187 G C 0.584 175.528 174.900 0.072 0.000 1.180 187 G CA -0.195 44.939 45.100 0.057 0.000 1.099 187 G HN 0.660 nan 8.290 nan 0.000 0.476 188 G N 0.517 109.369 108.800 0.087 0.000 2.591 188 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 188 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 188 G C 1.175 176.144 174.900 0.114 0.000 1.113 188 G CA 1.574 46.758 45.100 0.140 0.000 0.740 188 G HN 0.712 nan 8.290 nan 0.000 0.569 189 D N -0.088 120.348 120.400 0.059 0.000 2.162 189 D HA -0.019 4.621 4.640 0.001 0.000 0.203 189 D C 1.323 177.655 176.300 0.053 0.000 0.967 189 D CA 0.326 54.352 54.000 0.044 0.000 0.840 189 D CB 0.067 40.878 40.800 0.019 0.000 0.972 189 D HN 0.310 nan 8.370 nan 0.000 0.482 190 K N 1.775 122.209 120.400 0.056 0.000 2.504 190 K HA -0.012 4.308 4.320 0.001 0.000 0.278 190 K C -0.539 176.093 176.600 0.054 0.000 1.025 190 K CA -0.010 56.309 56.287 0.053 0.000 1.093 190 K CB 0.625 33.160 32.500 0.059 0.000 0.873 190 K HN -0.263 nan 8.250 nan 0.000 0.483 191 V N 7.445 127.384 119.914 0.042 0.000 2.461 191 V HA 0.208 4.329 4.120 0.001 0.000 0.275 191 V C 0.427 176.537 176.094 0.027 0.000 1.047 191 V CA -0.355 61.967 62.300 0.037 0.000 0.955 191 V CB 0.286 32.126 31.823 0.028 0.000 0.988 191 V HN 0.664 nan 8.190 nan 0.000 0.471 192 I N 1.150 121.730 120.570 0.017 0.000 2.797 192 I HA 0.673 4.843 4.170 0.001 0.000 0.307 192 I C -0.626 175.475 176.117 -0.027 0.000 1.033 192 I CA -0.944 60.352 61.300 -0.007 0.000 1.071 192 I CB 2.154 40.132 38.000 -0.036 0.000 1.255 192 I HN 0.356 nan 8.210 nan 0.000 0.445 193 D N 4.052 124.431 120.400 -0.036 0.000 2.312 193 D HA 0.400 5.041 4.640 0.001 0.000 0.252 193 D C -0.373 175.877 176.300 -0.083 0.000 1.150 193 D CA -0.019 53.954 54.000 -0.046 0.000 0.870 193 D CB 2.482 43.258 40.800 -0.039 0.000 1.153 193 D HN 0.262 nan 8.370 nan 0.000 0.457 194 V N 2.886 122.756 119.914 -0.074 0.000 2.769 194 V HA 0.440 4.560 4.120 0.001 0.000 0.312 194 V C 0.248 176.308 176.094 -0.057 0.000 1.061 194 V CA -0.877 61.370 62.300 -0.088 0.000 0.931 194 V CB 2.238 34.030 31.823 -0.052 0.000 1.010 194 V HN 0.369 nan 8.190 nan 0.000 0.433 195 I N 2.389 122.933 120.570 -0.043 0.000 2.354 195 I HA 0.339 4.510 4.170 0.001 0.000 0.292 195 I C -0.552 175.557 176.117 -0.013 0.000 0.989 195 I CA -0.395 60.884 61.300 -0.035 0.000 1.188 195 I CB 1.610 39.583 38.000 -0.046 0.000 1.342 195 I HN 0.534 nan 8.210 nan 0.000 0.457 196 D N 6.305 126.692 120.400 -0.021 0.000 2.422 196 D HA 0.135 4.775 4.640 0.001 0.000 0.227 196 D C 0.925 177.227 176.300 0.003 0.000 1.190 196 D CA -0.138 53.855 54.000 -0.011 0.000 0.905 196 D CB 1.207 41.995 40.800 -0.020 0.000 1.034 196 D HN 0.268 nan 8.370 nan 0.000 0.507 197 V N 4.155 124.087 119.914 0.030 0.000 2.287 197 V HA -0.279 3.841 4.120 0.001 0.000 0.248 197 V C 2.523 178.639 176.094 0.038 0.000 1.053 197 V CA 2.159 64.487 62.300 0.047 0.000 1.027 197 V CB -0.831 31.050 31.823 0.096 0.000 0.646 197 V HN 0.668 nan 8.190 nan 0.000 0.447 198 A N -0.054 122.789 122.820 0.037 0.000 1.940 198 A HA -0.232 4.088 4.320 0.001 0.000 0.219 198 A C 2.303 179.887 177.584 -0.001 0.000 1.176 198 A CA 1.960 54.011 52.037 0.023 0.000 0.631 198 A CB -0.433 18.585 19.000 0.030 0.000 0.814 198 A HN 0.575 nan 8.150 nan 0.000 0.446 199 R N -1.277 119.220 120.500 -0.006 0.000 2.334 199 R HA 0.099 4.439 4.340 0.001 0.000 0.216 199 R C -0.255 176.026 176.300 -0.031 0.000 0.905 199 R CA 0.020 56.109 56.100 -0.019 0.000 1.064 199 R CB 0.260 30.550 30.300 -0.018 0.000 1.046 199 R HN 0.399 nan 8.270 nan 0.000 0.508 200 Q N -0.411 119.372 119.800 -0.029 0.000 2.431 200 Q HA -0.204 4.136 4.340 0.001 0.000 0.344 200 Q C -0.948 175.019 176.000 -0.054 0.000 1.384 200 Q CA 1.192 56.969 55.803 -0.043 0.000 0.984 200 Q CB -1.479 27.228 28.738 -0.052 0.000 1.204 200 Q HN 0.464 nan 8.270 nan 0.000 0.392 201 A N 0.455 123.247 122.820 -0.046 0.000 2.454 201 A HA 0.664 4.984 4.320 0.001 0.000 0.302 201 A C -0.861 176.694 177.584 -0.049 0.000 1.079 201 A CA -0.879 51.129 52.037 -0.049 0.000 0.731 201 A CB 1.265 20.241 19.000 -0.040 0.000 1.299 201 A HN 0.108 nan 8.150 nan 0.000 0.413 202 D N 1.404 121.773 120.400 -0.051 0.000 2.249 202 D HA 0.591 5.232 4.640 0.001 0.000 0.246 202 D C 0.117 176.394 176.300 -0.039 0.000 1.114 202 D CA 0.340 54.311 54.000 -0.049 0.000 0.854 202 D CB 1.492 42.260 40.800 -0.053 0.000 1.132 202 D HN 0.334 nan 8.370 nan 0.000 0.461 203 S N 1.531 117.209 115.700 -0.037 0.000 2.801 203 S HA 0.735 5.205 4.470 0.001 0.000 0.312 203 S C -0.193 174.392 174.600 -0.025 0.000 1.112 203 S CA -0.784 57.399 58.200 -0.030 0.000 0.943 203 S CB 1.594 64.775 63.200 -0.031 0.000 1.269 203 S HN 0.210 nan 8.310 nan 0.000 0.558 204 K N -0.111 120.280 120.400 -0.015 0.000 2.482 204 K HA 0.795 5.115 4.320 0.001 0.000 0.257 204 K C -1.188 175.418 176.600 0.009 0.000 0.969 204 K CA -0.344 55.940 56.287 -0.005 0.000 0.842 204 K CB 1.689 34.189 32.500 -0.001 0.000 1.359 204 K HN 0.681 nan 8.250 nan 0.000 0.441 205 M N -0.287 119.327 119.600 0.023 0.000 3.196 205 M HA 0.241 4.722 4.480 0.001 0.000 0.279 205 M C -1.314 175.027 176.300 0.068 0.000 1.173 205 M CA -0.851 54.480 55.300 0.053 0.000 0.820 205 M CB 2.166 34.814 32.600 0.081 0.000 1.621 205 M HN 0.739 nan 8.290 nan 0.000 0.521 206 T N -0.704 113.912 114.554 0.103 0.000 2.895 206 T HA 0.448 4.799 4.350 0.001 0.000 0.283 206 T C 0.425 175.220 174.700 0.158 0.000 1.014 206 T CA -0.869 61.303 62.100 0.119 0.000 1.037 206 T CB 1.438 70.389 68.868 0.139 0.000 1.006 206 T HN 0.602 nan 8.240 nan 0.000 0.468 207 L N 1.247 122.555 121.223 0.143 0.000 2.263 207 L HA -0.056 4.284 4.340 0.001 0.000 0.216 207 L C 2.192 179.187 176.870 0.209 0.000 1.111 207 L CA 2.066 57.003 54.840 0.162 0.000 0.773 207 L CB -1.304 40.829 42.059 0.123 0.000 0.906 207 L HN 1.018 nan 8.230 nan 0.000 0.439 208 H N -0.604 118.531 119.070 0.107 0.000 2.333 208 H HA -0.073 4.483 4.556 0.001 0.000 0.302 208 H C 2.076 177.473 175.328 0.115 0.000 1.075 208 H CA 2.340 58.445 56.048 0.094 0.000 1.348 208 H CB -0.098 29.703 29.762 0.065 0.000 1.393 208 H HN 0.493 nan 8.280 nan 0.000 0.509 209 N N -1.230 117.521 118.700 0.085 0.000 2.244 209 N HA -0.166 4.575 4.740 0.001 0.000 0.183 209 N C 1.290 176.860 175.510 0.100 0.000 1.016 209 N CA 0.757 53.832 53.050 0.041 0.000 0.866 209 N CB -0.098 38.450 38.487 0.102 0.000 0.980 209 N HN 0.301 nan 8.380 nan 0.000 0.430 210 Y N 1.704 122.045 120.300 0.069 0.000 2.163 210 Y HA -0.162 4.389 4.550 0.000 0.000 0.288 210 Y C 2.111 178.160 175.900 0.247 0.000 1.136 210 Y CA 1.066 59.254 58.100 0.148 0.000 1.147 210 Y CB -0.421 38.103 38.460 0.106 0.000 0.987 210 Y HN -0.196 nan 8.280 nan 0.000 0.509 211 V N 0.765 120.767 119.914 0.147 0.000 2.392 211 V HA -0.326 3.794 4.120 0.001 0.000 0.249 211 V C 2.390 178.490 176.094 0.010 0.000 1.059 211 V CA 2.310 64.650 62.300 0.067 0.000 1.051 211 V CB -0.718 31.131 31.823 0.044 0.000 0.658 211 V HN 0.315 nan 8.190 nan 0.000 0.455 212 K N -0.697 119.664 120.400 -0.064 0.000 2.057 212 K HA -0.242 4.079 4.320 0.001 0.000 0.207 212 K C 2.260 178.846 176.600 -0.024 0.000 1.049 212 K CA 2.037 58.275 56.287 -0.081 0.000 0.931 212 K CB -0.346 32.067 32.500 -0.145 0.000 0.714 212 K HN 0.600 nan 8.250 nan 0.000 0.440 213 Y N 0.012 120.235 120.300 -0.129 0.000 2.145 213 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 213 Y C 1.868 177.667 175.900 -0.168 0.000 1.145 213 Y CA 1.721 59.731 58.100 -0.150 0.000 1.148 213 Y CB -0.610 37.736 38.460 -0.190 0.000 0.981 213 Y HN 0.092 nan 8.280 nan 0.000 0.507 214 F N 0.575 120.247 119.950 -0.464 0.000 2.161 214 F HA -0.262 4.266 4.527 0.001 0.000 0.300 214 F C 2.016 177.625 175.800 -0.319 0.000 1.089 214 F CA 2.108 59.817 58.000 -0.485 0.000 1.282 214 F CB -0.175 38.654 39.000 -0.286 0.000 1.010 214 F HN 0.113 nan 8.300 nan 0.000 0.485 215 M N -0.690 118.918 119.600 0.013 0.000 2.514 215 M HA -0.057 4.423 4.480 0.001 0.000 0.258 215 M C 0.463 176.691 176.300 -0.120 0.000 1.119 215 M CA 0.126 55.420 55.300 -0.009 0.000 1.111 215 M CB -0.397 32.227 32.600 0.039 0.000 1.390 215 M HN -0.044 nan 8.290 nan 0.000 0.475 216 N N 2.519 121.114 118.700 -0.176 0.000 2.483 216 N HA 0.014 4.754 4.740 0.001 0.000 0.264 216 N C -1.746 173.640 175.510 -0.207 0.000 1.197 216 N CA -0.883 52.069 53.050 -0.162 0.000 0.927 216 N CB 1.142 39.538 38.487 -0.152 0.000 1.065 216 N HN 0.031 nan 8.380 nan 0.000 0.461 217 P HA -0.057 nan 4.420 nan 0.000 0.223 217 P C -0.042 177.170 177.300 -0.147 0.000 1.151 217 P CA 1.059 64.071 63.100 -0.146 0.000 0.787 217 P CB -0.185 31.457 31.700 -0.097 0.000 0.788 218 N N 1.002 119.625 118.700 -0.129 0.000 2.949 218 N HA 0.235 4.975 4.740 0.001 0.000 0.243 218 N C -0.150 175.290 175.510 -0.117 0.000 1.113 218 N CA -0.608 52.381 53.050 -0.102 0.000 0.980 218 N CB -0.680 37.770 38.487 -0.062 0.000 1.256 218 N HN 0.098 nan 8.380 nan 0.000 0.508 219 R N 2.088 122.488 120.500 -0.166 0.000 2.288 219 R HA 0.188 4.528 4.340 0.001 0.000 0.330 219 R C -0.950 175.348 176.300 -0.003 0.000 1.069 219 R CA -1.068 54.936 56.100 -0.160 0.000 0.941 219 R CB 1.075 31.201 30.300 -0.291 0.000 0.998 219 R HN 0.543 nan 8.270 nan 0.000 0.452 220 P HA -0.053 nan 4.420 nan 0.000 0.233 220 P C -0.492 176.865 177.300 0.095 0.000 1.167 220 P CA 0.974 64.116 63.100 0.070 0.000 0.770 220 P CB 0.643 32.385 31.700 0.069 0.000 0.837 221 K N -1.266 119.236 120.400 0.170 0.000 2.575 221 K HA 0.412 4.733 4.320 0.001 0.000 0.279 221 K C -1.479 175.258 176.600 0.229 0.000 0.969 221 K CA -0.846 55.529 56.287 0.146 0.000 0.868 221 K CB 2.883 35.434 32.500 0.085 0.000 1.457 221 K HN -0.407 nan 8.250 nan 0.000 0.426 222 V N 3.804 123.813 119.914 0.158 0.000 2.348 222 V HA 0.373 4.493 4.120 0.001 0.000 0.270 222 V C -0.480 175.710 176.094 0.159 0.000 1.037 222 V CA -0.500 61.916 62.300 0.192 0.000 0.872 222 V CB 0.410 32.315 31.823 0.137 0.000 1.002 222 V HN 0.455 nan 8.190 nan 0.000 0.464 223 L N 4.625 125.981 121.223 0.223 0.000 2.362 223 L HA 0.660 5.000 4.340 0.001 0.000 0.271 223 L C -0.401 176.653 176.870 0.307 0.000 1.002 223 L CA -0.547 54.370 54.840 0.128 0.000 0.818 223 L CB 2.170 44.120 42.059 -0.182 0.000 1.298 223 L HN 0.543 nan 8.230 nan 0.000 0.420 224 N N 0.988 119.801 118.700 0.188 0.000 2.238 224 N HA 0.601 5.342 4.740 0.001 0.000 0.302 224 N C -1.653 173.846 175.510 -0.018 0.000 1.072 224 N CA -0.408 52.733 53.050 0.153 0.000 0.792 224 N CB 2.532 41.071 38.487 0.087 0.000 1.425 224 N HN 0.245 nan 8.380 nan 0.000 0.478 225 V N 4.779 124.637 119.914 -0.093 0.000 2.376 225 V HA 0.377 4.498 4.120 0.001 0.000 0.287 225 V C 0.790 176.816 176.094 -0.115 0.000 1.015 225 V CA -0.503 61.662 62.300 -0.224 0.000 0.834 225 V CB 0.850 32.374 31.823 -0.498 0.000 1.001 225 V HN 0.779 nan 8.190 nan 0.000 0.428 226 I N 0.656 121.173 120.570 -0.088 0.000 4.442 226 I HA 0.345 4.515 4.170 0.001 0.000 0.331 226 I C 0.740 176.821 176.117 -0.060 0.000 1.364 226 I CA 0.234 61.494 61.300 -0.066 0.000 1.207 226 I CB 1.116 39.068 38.000 -0.080 0.000 1.298 226 I HN 0.384 nan 8.210 nan 0.000 0.463 227 S N 1.668 117.365 115.700 -0.005 0.000 2.650 227 S HA 0.320 4.791 4.470 0.001 0.000 0.240 227 S C 0.285 175.063 174.600 0.296 0.000 1.007 227 S CA -0.354 57.907 58.200 0.102 0.000 0.984 227 S CB 0.191 63.416 63.200 0.040 0.000 0.910 227 S HN 0.339 nan 8.310 nan 0.000 0.509 228 L N 3.770 125.132 121.223 0.233 0.000 2.536 228 L HA 0.287 4.628 4.340 0.001 0.000 0.282 228 L C 0.108 177.127 176.870 0.249 0.000 1.174 228 L CA 0.424 55.387 54.840 0.204 0.000 0.989 228 L CB -0.303 41.832 42.059 0.125 0.000 1.311 228 L HN -0.032 nan 8.230 nan 0.000 0.455 229 E N 4.533 124.778 120.200 0.076 0.000 2.194 229 E HA 0.084 4.435 4.350 0.001 0.000 0.284 229 E C -0.301 176.252 176.600 -0.079 0.000 1.035 229 E CA -0.160 56.078 56.400 -0.270 0.000 0.836 229 E CB 0.625 30.078 29.700 -0.411 0.000 1.070 229 E HN 0.593 nan 8.360 nan 0.000 0.401 230 F N 1.408 121.300 119.950 -0.097 0.000 2.735 230 F HA 0.224 4.751 4.527 -0.000 0.000 0.308 230 F C 1.305 177.059 175.800 -0.077 0.000 1.112 230 F CA -0.363 57.608 58.000 -0.047 0.000 1.235 230 F CB -0.269 38.746 39.000 0.026 0.000 1.027 230 F HN 0.219 nan 8.300 nan 0.000 0.528 231 S N -0.367 115.102 115.700 -0.386 0.000 2.469 231 S HA -0.207 4.263 4.470 0.001 0.000 0.238 231 S C 1.031 175.485 174.600 -0.245 0.000 0.998 231 S CA 1.084 59.098 58.200 -0.309 0.000 0.957 231 S CB -0.719 62.276 63.200 -0.342 0.000 0.764 231 S HN 0.620 nan 8.310 nan 0.000 0.514 232 D N 1.637 121.896 120.400 -0.233 0.000 2.491 232 D HA 0.141 4.781 4.640 0.001 0.000 0.228 232 D C 0.622 176.889 176.300 -0.055 0.000 1.183 232 D CA 0.072 53.944 54.000 -0.214 0.000 0.827 232 D CB -0.294 40.350 40.800 -0.261 0.000 0.989 232 D HN 0.516 nan 8.370 nan 0.000 0.494 233 T N -5.726 108.851 114.554 0.037 0.000 2.831 233 T HA 0.581 4.932 4.350 0.001 0.000 0.287 233 T C 1.265 176.038 174.700 0.122 0.000 1.070 233 T CA -0.213 61.944 62.100 0.095 0.000 1.010 233 T CB 1.391 70.353 68.868 0.155 0.000 1.264 233 T HN -0.081 nan 8.240 nan 0.000 0.532 234 K N -0.110 120.375 120.400 0.142 0.000 2.362 234 K HA 0.211 4.531 4.320 0.001 0.000 0.200 234 K C 1.932 178.681 176.600 0.249 0.000 1.046 234 K CA 1.473 57.869 56.287 0.182 0.000 0.952 234 K CB -0.958 31.651 32.500 0.182 0.000 0.753 234 K HN 0.780 nan 8.250 nan 0.000 0.466 235 M N -0.038 119.686 119.600 0.207 0.000 2.618 235 M HA 0.054 4.534 4.480 0.001 0.000 0.240 235 M C 2.132 178.463 176.300 0.052 0.000 1.123 235 M CA 0.831 56.135 55.300 0.007 0.000 1.060 235 M CB 0.081 32.581 32.600 -0.168 0.000 1.535 235 M HN 0.361 nan 8.290 nan 0.000 0.507 236 S N 0.914 116.754 115.700 0.233 0.000 2.368 236 S HA -0.144 4.327 4.470 0.001 0.000 0.224 236 S C 1.398 176.050 174.600 0.087 0.000 1.029 236 S CA 1.632 59.983 58.200 0.253 0.000 0.988 236 S CB -0.125 63.149 63.200 0.123 0.000 0.838 236 S HN 0.672 nan 8.310 nan 0.000 0.462 237 E N 0.826 121.047 120.200 0.035 0.000 2.265 237 E HA -0.036 4.314 4.350 0.001 0.000 0.196 237 E C 1.650 178.205 176.600 -0.075 0.000 0.996 237 E CA 0.826 57.220 56.400 -0.010 0.000 0.832 237 E CB -0.202 29.506 29.700 0.013 0.000 0.756 237 E HN 0.496 nan 8.360 nan 0.000 0.491 238 L N 0.626 121.761 121.223 -0.148 0.000 2.610 238 L HA 0.058 4.399 4.340 0.001 0.000 0.232 238 L C 0.014 176.704 176.870 -0.299 0.000 1.149 238 L CA 0.077 54.741 54.840 -0.293 0.000 0.872 238 L CB 0.271 41.996 42.059 -0.555 0.000 0.992 238 L HN -0.062 nan 8.230 nan 0.000 0.447 239 V N -0.547 119.270 119.914 -0.162 0.000 2.760 239 V HA 0.598 4.718 4.120 0.001 0.000 0.309 239 V C -0.235 175.804 176.094 -0.091 0.000 1.077 239 V CA -0.635 61.573 62.300 -0.153 0.000 0.910 239 V CB 1.778 33.571 31.823 -0.049 0.000 1.008 239 V HN 0.093 nan 8.190 nan 0.000 0.424 240 E N 2.475 122.592 120.200 -0.139 0.000 2.241 240 E HA 0.690 5.040 4.350 0.001 0.000 0.263 240 E C -0.501 175.976 176.600 -0.206 0.000 0.882 240 E CA -0.337 55.983 56.400 -0.133 0.000 0.769 240 E CB 1.865 31.483 29.700 -0.136 0.000 1.185 240 E HN 1.494 nan 8.360 nan 0.000 0.415 241 V N -0.353 119.441 119.914 -0.199 0.000 3.185 241 V HA 0.592 4.713 4.120 0.001 0.000 0.305 241 V C -2.390 173.400 176.094 -0.507 0.000 1.090 241 V CA -1.764 60.276 62.300 -0.435 0.000 1.107 241 V CB 0.802 32.502 31.823 -0.206 0.000 1.061 241 V HN 0.575 nan 8.190 nan 0.000 0.480 242 P HA 0.090 nan 4.420 nan 0.000 0.264 242 P C 0.054 177.161 177.300 -0.322 0.000 1.183 242 P CA 0.261 63.090 63.100 -0.451 0.000 0.763 242 P CB 0.321 31.799 31.700 -0.369 0.000 0.807 243 D N 2.289 122.546 120.400 -0.238 0.000 2.149 243 D HA -0.165 4.475 4.640 0.001 0.000 0.198 243 D C 1.639 177.802 176.300 -0.229 0.000 0.990 243 D CA 1.174 55.053 54.000 -0.202 0.000 0.839 243 D CB -0.355 40.347 40.800 -0.163 0.000 0.948 243 D HN 0.293 nan 8.370 nan 0.000 0.460 244 I N 1.290 121.700 120.570 -0.267 0.000 2.226 244 I HA -0.208 3.962 4.170 0.001 0.000 0.245 244 I C 2.128 177.996 176.117 -0.415 0.000 1.100 244 I CA 1.021 62.125 61.300 -0.326 0.000 1.374 244 I CB -0.423 37.321 38.000 -0.427 0.000 1.057 244 I HN -0.074 nan 8.210 nan 0.000 0.413 245 A N -0.059 122.481 122.820 -0.467 0.000 1.902 245 A HA -0.225 4.095 4.320 0.001 0.000 0.217 245 A C 2.381 179.669 177.584 -0.494 0.000 1.181 245 A CA 1.792 53.352 52.037 -0.795 0.000 0.623 245 A CB -0.608 18.081 19.000 -0.519 0.000 0.818 245 A HN 0.462 nan 8.150 nan 0.000 0.443 246 K N -0.959 119.276 120.400 -0.274 0.000 2.288 246 K HA -0.066 4.255 4.320 0.001 0.000 0.201 246 K C 1.997 178.530 176.600 -0.111 0.000 1.048 246 K CA 1.203 57.407 56.287 -0.138 0.000 0.956 246 K CB -0.005 32.431 32.500 -0.108 0.000 0.746 246 K HN 0.258 nan 8.250 nan 0.000 0.461 247 K N 1.039 121.348 120.400 -0.151 0.000 2.116 247 K HA 0.021 4.341 4.320 0.001 0.000 0.203 247 K C 1.709 178.278 176.600 -0.051 0.000 1.052 247 K CA 0.928 57.154 56.287 -0.101 0.000 0.952 247 K CB 0.124 32.550 32.500 -0.123 0.000 0.729 247 K HN 0.026 nan 8.250 nan 0.000 0.446 248 L N -0.184 120.989 121.223 -0.084 0.000 2.202 248 L HA 0.093 4.433 4.340 0.001 0.000 0.205 248 L C 0.939 177.951 176.870 0.236 0.000 1.083 248 L CA -0.024 54.861 54.840 0.074 0.000 0.790 248 L CB -0.441 41.644 42.059 0.044 0.000 0.942 248 L HN 0.042 nan 8.230 nan 0.000 0.452 249 S N -0.156 115.640 115.700 0.160 0.000 2.931 249 S HA -0.180 4.290 4.470 0.001 0.000 0.342 249 S C 0.885 175.726 174.600 0.401 0.000 1.220 249 S CA -0.169 58.224 58.200 0.322 0.000 1.045 249 S CB 0.130 63.470 63.200 0.232 0.000 0.758 249 S HN 0.242 nan 8.310 nan 0.000 0.508 250 W N 4.170 125.667 121.300 0.329 0.000 2.358 250 W HA -0.042 4.619 4.660 0.000 0.000 0.303 250 W C 2.300 179.015 176.519 0.327 0.000 1.208 250 W CA 0.490 58.043 57.345 0.347 0.000 1.274 250 W CB -1.375 28.355 29.460 0.449 0.000 1.138 250 W HN 0.642 nan 8.180 nan 0.000 0.515 251 V N 0.326 120.598 119.914 0.596 0.000 2.490 251 V HA -0.222 3.899 4.120 0.001 0.000 0.250 251 V C 2.244 178.503 176.094 0.276 0.000 1.061 251 V CA 1.747 64.312 62.300 0.442 0.000 1.064 251 V CB -0.540 31.427 31.823 0.240 0.000 0.670 251 V HN 0.026 nan 8.190 nan 0.000 0.461 252 E N 0.137 120.457 120.200 0.199 0.000 2.274 252 E HA -0.079 4.272 4.350 0.001 0.000 0.194 252 E C 1.628 178.231 176.600 0.006 0.000 0.996 252 E CA 0.685 57.141 56.400 0.092 0.000 0.840 252 E CB -0.082 29.654 29.700 0.061 0.000 0.772 252 E HN 0.634 nan 8.360 nan 0.000 0.491 253 N N -0.960 117.674 118.700 -0.111 0.000 2.332 253 N HA 0.006 4.746 4.740 0.001 0.000 0.190 253 N C 0.471 175.699 175.510 -0.470 0.000 1.117 253 N CA 0.336 53.136 53.050 -0.417 0.000 0.883 253 N CB 0.393 38.390 38.487 -0.817 0.000 1.089 253 N HN 0.170 nan 8.380 nan 0.000 0.480 254 Y N -1.606 118.806 120.300 0.186 0.000 2.675 254 Y HA 0.295 4.846 4.550 0.001 0.000 0.248 254 Y C 0.048 175.963 175.900 0.026 0.000 1.161 254 Y CA -1.323 56.824 58.100 0.077 0.000 1.203 254 Y CB 0.051 38.525 38.460 0.023 0.000 1.262 254 Y HN 0.049 nan 8.280 nan 0.000 0.544 255 W N 5.573 126.923 121.300 0.082 0.000 2.416 255 W HA 0.366 5.027 4.660 0.001 0.000 0.318 255 W C -2.645 173.800 176.519 -0.124 0.000 1.150 255 W CA -2.469 54.884 57.345 0.012 0.000 1.392 255 W CB 0.849 30.392 29.460 0.138 0.000 1.311 255 W HN 0.051 nan 8.180 nan 0.000 0.436 256 P HA -0.086 nan 4.420 nan 0.000 0.266 256 P C 0.636 177.904 177.300 -0.054 0.000 1.195 256 P CA 0.604 63.507 63.100 -0.328 0.000 0.768 256 P CB 0.751 32.097 31.700 -0.589 0.000 0.838 257 D N 0.992 121.397 120.400 0.007 0.000 2.349 257 D HA -0.101 4.540 4.640 0.001 0.000 0.224 257 D C 0.141 176.465 176.300 0.040 0.000 1.029 257 D CA 0.476 54.521 54.000 0.074 0.000 0.879 257 D CB -0.349 40.484 40.800 0.054 0.000 0.906 257 D HN 0.414 nan 8.370 nan 0.000 0.528 258 D N -0.871 119.517 120.400 -0.020 0.000 2.650 258 D HA 0.078 4.718 4.640 0.001 0.000 0.265 258 D C -0.252 176.012 176.300 -0.060 0.000 1.339 258 D CA -0.459 53.520 54.000 -0.033 0.000 0.816 258 D CB -0.062 40.707 40.800 -0.051 0.000 1.091 258 D HN -0.043 nan 8.370 nan 0.000 0.483 259 S N -0.019 115.657 115.700 -0.040 0.000 2.646 259 S HA 0.341 4.811 4.470 0.001 0.000 0.276 259 S C 1.566 176.103 174.600 -0.105 0.000 1.222 259 S CA -0.374 57.781 58.200 -0.075 0.000 1.014 259 S CB 1.619 64.817 63.200 -0.003 0.000 0.991 259 S HN 0.099 nan 8.310 nan 0.000 0.533 260 V N 1.213 120.914 119.914 -0.355 0.000 2.591 260 V HA 0.257 4.378 4.120 0.001 0.000 0.249 260 V C 0.527 176.453 176.094 -0.279 0.000 1.053 260 V CA 0.568 62.657 62.300 -0.352 0.000 1.068 260 V CB -1.230 30.298 31.823 -0.493 0.000 0.689 260 V HN 0.644 nan 8.190 nan 0.000 0.462 261 F N 3.527 123.422 119.950 -0.090 0.000 2.529 261 F HA 0.490 5.018 4.527 0.001 0.000 0.365 261 F C -1.647 174.240 175.800 0.145 0.000 1.102 261 F CA -3.035 54.818 58.000 -0.246 0.000 1.271 261 F CB -0.694 38.048 39.000 -0.430 0.000 1.120 261 F HN 0.066 nan 8.300 nan 0.000 0.579 262 P HA 0.109 nan 4.420 nan 0.000 0.279 262 P C -0.917 176.362 177.300 -0.034 0.000 1.239 262 P CA -0.760 62.449 63.100 0.182 0.000 0.789 262 P CB 1.163 32.963 31.700 0.167 0.000 0.933 263 K N 4.553 124.728 120.400 -0.375 0.000 2.368 263 K HA 0.188 4.509 4.320 0.001 0.000 0.282 263 K C -1.902 173.996 176.600 -1.170 0.000 1.035 263 K CA -1.597 54.038 56.287 -1.087 0.000 0.973 263 K CB -0.079 31.881 32.500 -0.899 0.000 0.957 263 K HN 0.349 nan 8.250 nan 0.000 0.474 264 P HA 0.033 nan 4.420 nan 0.000 0.271 264 P C -1.150 175.616 177.300 -0.890 0.000 1.216 264 P CA -0.019 62.545 63.100 -0.892 0.000 0.771 264 P CB 0.329 31.469 31.700 -0.934 0.000 0.864 265 F N 2.857 122.681 119.950 -0.210 0.000 2.307 265 F HA 0.192 4.720 4.527 0.002 0.000 0.369 265 F C 0.986 176.686 175.800 -0.167 0.000 1.076 265 F CA -0.608 57.288 58.000 -0.173 0.000 1.149 265 F CB 0.886 39.784 39.000 -0.170 0.000 1.410 265 F HN 0.098 nan 8.300 nan 0.000 0.481 266 V N -0.364 119.591 119.914 0.067 0.000 3.070 266 V HA 0.289 4.410 4.120 0.001 0.000 0.355 266 V C 0.419 176.685 176.094 0.287 0.000 1.400 266 V CA -0.190 62.249 62.300 0.232 0.000 1.170 266 V CB 0.285 32.428 31.823 0.533 0.000 1.169 266 V HN 0.493 nan 8.190 nan 0.000 0.554 267 Q N 1.042 120.916 119.800 0.124 0.000 2.378 267 Q HA 0.398 4.738 4.340 0.001 0.000 0.216 267 Q C 0.350 176.433 176.000 0.138 0.000 0.892 267 Q CA 0.763 56.703 55.803 0.228 0.000 0.931 267 Q CB 0.563 29.429 28.738 0.213 0.000 1.086 267 Q HN 0.663 nan 8.270 nan 0.000 0.528 268 K N 0.280 120.547 120.400 -0.222 0.000 2.640 268 K HA 0.376 4.696 4.320 0.001 0.000 0.245 268 K C -1.581 174.590 176.600 -0.715 0.000 0.962 268 K CA -0.340 55.686 56.287 -0.436 0.000 0.896 268 K CB 1.309 33.326 32.500 -0.805 0.000 1.147 268 K HN -0.057 nan 8.250 nan 0.000 0.445 269 Y N 0.442 120.669 120.300 -0.123 0.000 2.446 269 Y HA 0.384 4.935 4.550 0.002 0.000 0.345 269 Y C -0.163 175.878 175.900 0.235 0.000 0.984 269 Y CA -0.914 57.204 58.100 0.029 0.000 1.058 269 Y CB 1.783 40.236 38.460 -0.012 0.000 1.220 269 Y HN 0.502 nan 8.280 nan 0.000 0.455 270 C N 5.422 124.978 119.300 0.427 0.000 2.322 270 C HA 0.817 5.277 4.460 0.001 0.000 0.324 270 C C -1.221 173.690 174.990 -0.131 0.000 1.284 270 C CA -0.793 58.237 59.018 0.020 0.000 1.606 270 C CB -1.199 26.547 27.740 0.010 0.000 2.251 270 C HN 0.710 nan 8.230 nan 0.000 0.502 271 L N 6.920 127.941 121.223 -0.338 0.000 2.329 271 L HA 0.738 5.078 4.340 0.001 0.000 0.279 271 L C 0.000 176.708 176.870 -0.271 0.000 1.014 271 L CA -0.061 54.639 54.840 -0.233 0.000 0.814 271 L CB 1.549 43.493 42.059 -0.192 0.000 1.257 271 L HN 0.632 nan 8.230 nan 0.000 0.424 272 M N 2.319 121.833 119.600 -0.144 0.000 2.183 272 M HA 0.657 5.137 4.480 0.001 0.000 0.277 272 M C -0.239 176.189 176.300 0.213 0.000 0.995 272 M CA -0.288 54.985 55.300 -0.045 0.000 0.969 272 M CB 2.153 34.717 32.600 -0.059 0.000 1.659 272 M HN 0.695 nan 8.290 nan 0.000 0.462 273 G N 1.654 110.637 108.800 0.306 0.000 2.563 273 G HA2 0.772 4.732 3.960 0.001 0.000 0.302 273 G HA3 0.772 4.732 3.960 0.001 0.000 0.302 273 G C -0.815 174.351 174.900 0.443 0.000 1.301 273 G CA -0.769 44.556 45.100 0.375 0.000 0.965 273 G HN 0.643 nan 8.290 nan 0.000 0.480 274 V N -0.971 119.142 119.914 0.331 0.000 3.134 274 V HA 0.596 4.716 4.120 0.001 0.000 0.313 274 V C 0.600 176.765 176.094 0.117 0.000 1.069 274 V CA -1.035 61.333 62.300 0.113 0.000 1.048 274 V CB 1.357 33.171 31.823 -0.016 0.000 1.119 274 V HN 0.858 nan 8.190 nan 0.000 0.461 275 Q N 0.495 120.331 119.800 0.059 0.000 2.283 275 Q HA 0.030 4.370 4.340 0.001 0.000 0.301 275 Q C -0.145 175.911 176.000 0.093 0.000 1.063 275 Q CA 1.223 57.073 55.803 0.079 0.000 0.952 275 Q CB -0.028 28.737 28.738 0.045 0.000 1.166 275 Q HN 1.016 nan 8.270 nan 0.000 0.381 276 D N 1.202 121.673 120.400 0.118 0.000 3.103 276 D HA -0.126 4.515 4.640 0.001 0.000 0.211 276 D C -1.122 175.282 176.300 0.173 0.000 1.100 276 D CA 1.166 55.248 54.000 0.138 0.000 0.961 276 D CB -1.199 39.666 40.800 0.107 0.000 1.093 276 D HN 0.413 nan 8.370 nan 0.000 0.427 277 S N 0.328 116.131 115.700 0.172 0.000 2.548 277 S HA 0.414 4.884 4.470 0.001 0.000 0.277 277 S C -0.299 174.429 174.600 0.213 0.000 1.315 277 S CA -0.377 57.926 58.200 0.171 0.000 1.050 277 S CB 1.069 64.358 63.200 0.149 0.000 0.918 277 S HN 0.319 nan 8.310 nan 0.000 0.497 278 Y N 1.885 122.217 120.300 0.054 0.000 2.346 278 Y HA 0.388 4.938 4.550 0.001 0.000 0.332 278 Y C -0.620 175.271 175.900 -0.014 0.000 0.985 278 Y CA -0.548 57.582 58.100 0.050 0.000 1.112 278 Y CB 1.218 39.755 38.460 0.128 0.000 1.170 278 Y HN 0.536 nan 8.280 nan 0.000 0.447 279 T N 6.266 120.409 114.554 -0.686 0.000 2.749 279 T HA 0.149 4.499 4.350 0.001 0.000 0.287 279 T C -0.612 173.471 174.700 -1.029 0.000 0.970 279 T CA -0.424 61.286 62.100 -0.649 0.000 0.980 279 T CB 0.492 69.096 68.868 -0.441 0.000 0.924 279 T HN 0.583 nan 8.240 nan 0.000 0.456 280 D N 1.318 121.293 120.400 -0.708 0.000 2.361 280 D HA 0.148 4.788 4.640 0.001 0.000 0.239 280 D C 0.089 176.320 176.300 -0.115 0.000 1.200 280 D CA -0.621 53.157 54.000 -0.370 0.000 0.915 280 D CB 0.395 41.275 40.800 0.133 0.000 1.170 280 D HN 0.294 nan 8.370 nan 0.000 0.444 281 F N 2.178 122.253 119.950 0.208 0.000 2.629 281 F HA 0.088 4.616 4.527 0.001 0.000 0.377 281 F C 1.210 177.187 175.800 0.296 0.000 1.101 281 F CA 0.890 58.965 58.000 0.124 0.000 1.301 281 F CB 0.131 39.068 39.000 -0.104 0.000 1.062 281 F HN 0.285 nan 8.300 nan 0.000 0.583 282 H N 1.492 120.605 119.070 0.072 0.000 2.917 282 H HA 0.544 5.101 4.556 0.001 0.000 0.299 282 H C -1.707 173.512 175.328 -0.181 0.000 1.418 282 H CA -1.279 54.814 56.048 0.075 0.000 1.138 282 H CB 0.707 30.474 29.762 0.009 0.000 1.830 282 H HN 0.481 nan 8.280 nan 0.000 0.514 283 I N 1.540 121.966 120.570 -0.241 0.000 2.441 283 I HA 0.136 4.306 4.170 0.001 0.000 0.295 283 I C -0.038 176.050 176.117 -0.048 0.000 0.994 283 I CA -0.763 60.387 61.300 -0.251 0.000 1.144 283 I CB 1.654 39.502 38.000 -0.253 0.000 1.314 283 I HN 0.396 nan 8.210 nan 0.000 0.445 284 D N 5.581 125.949 120.400 -0.053 0.000 2.472 284 D HA 0.026 4.666 4.640 0.001 0.000 0.237 284 D C -0.138 176.104 176.300 -0.097 0.000 1.141 284 D CA 0.264 54.229 54.000 -0.058 0.000 0.875 284 D CB 0.659 41.330 40.800 -0.216 0.000 1.192 284 D HN 0.246 nan 8.370 nan 0.000 0.450 285 F N -0.538 119.464 119.950 0.086 0.000 2.635 285 F HA 0.209 4.736 4.527 0.001 0.000 0.379 285 F C 1.505 177.318 175.800 0.022 0.000 1.094 285 F CA -0.392 57.649 58.000 0.068 0.000 1.300 285 F CB -0.325 38.743 39.000 0.113 0.000 1.035 285 F HN 0.511 nan 8.300 nan 0.000 0.581 286 G N 1.402 110.296 108.800 0.157 0.000 2.205 286 G HA2 0.035 3.996 3.960 0.001 0.000 0.269 286 G HA3 0.035 3.996 3.960 0.001 0.000 0.269 286 G C 1.212 176.006 174.900 -0.176 0.000 0.977 286 G CA 0.676 45.706 45.100 -0.116 0.000 0.652 286 G HN 2.661 nan 8.290 nan 0.000 0.539 287 G N -1.341 107.377 108.800 -0.137 0.000 2.147 287 G HA2 0.092 4.053 3.960 0.001 0.000 0.244 287 G HA3 0.092 4.053 3.960 0.001 0.000 0.244 287 G C 0.739 175.501 174.900 -0.230 0.000 1.005 287 G CA 1.377 46.387 45.100 -0.150 0.000 0.713 287 G HN 2.458 nan 8.290 nan 0.000 0.515 288 T N -1.391 112.979 114.554 -0.307 0.000 2.860 288 T HA 0.638 4.988 4.350 0.001 0.000 0.299 288 T C 0.787 175.252 174.700 -0.391 0.000 1.045 288 T CA 0.411 62.285 62.100 -0.377 0.000 1.071 288 T CB 1.733 70.357 68.868 -0.407 0.000 0.985 288 T HN 0.449 nan 8.240 nan 0.000 0.537 289 S N 0.163 115.552 115.700 -0.518 0.000 2.669 289 S HA 0.686 5.156 4.470 0.001 0.000 0.270 289 S C -0.288 173.993 174.600 -0.532 0.000 1.225 289 S CA -0.763 57.128 58.200 -0.515 0.000 0.991 289 S CB 1.390 64.252 63.200 -0.564 0.000 0.987 289 S HN 0.970 nan 8.310 nan 0.000 0.552 290 V N 2.179 121.966 119.914 -0.211 0.000 3.087 290 V HA 0.756 4.877 4.120 0.001 0.000 0.306 290 V C -2.034 174.191 176.094 0.218 0.000 1.187 290 V CA -0.843 61.455 62.300 -0.003 0.000 0.999 290 V CB 1.849 33.620 31.823 -0.087 0.000 1.049 290 V HN 0.989 nan 8.190 nan 0.000 0.431 291 W N 4.662 126.068 121.300 0.175 0.000 2.689 291 W HA 0.763 5.423 4.660 0.000 0.000 0.340 291 W C -2.300 174.235 176.519 0.026 0.000 1.060 291 W CA -1.314 55.931 57.345 -0.167 0.000 1.218 291 W CB 1.407 30.666 29.460 -0.335 0.000 1.410 291 W HN 0.716 nan 8.180 nan 0.000 0.528 292 Y N 1.928 122.162 120.300 -0.111 0.000 2.396 292 Y HA 0.330 4.880 4.550 0.001 0.000 0.332 292 Y C -1.380 174.587 175.900 0.112 0.000 1.034 292 Y CA -0.825 57.222 58.100 -0.088 0.000 1.057 292 Y CB 1.923 40.304 38.460 -0.130 0.000 1.220 292 Y HN 0.678 nan 8.280 nan 0.000 0.440 293 H N 3.745 122.826 119.070 0.018 0.000 2.609 293 H HA 0.689 5.246 4.556 0.001 0.000 0.344 293 H C -1.714 173.633 175.328 0.031 0.000 1.040 293 H CA -0.708 55.422 56.048 0.136 0.000 1.216 293 H CB 1.455 31.395 29.762 0.296 0.000 1.529 293 H HN 0.465 nan 8.280 nan 0.000 0.519 294 V N 7.431 127.280 119.914 -0.107 0.000 2.385 294 V HA 0.004 4.124 4.120 0.001 0.000 0.269 294 V C 0.969 177.142 176.094 0.131 0.000 1.043 294 V CA -0.196 62.102 62.300 -0.005 0.000 0.906 294 V CB 0.854 32.685 31.823 0.013 0.000 0.995 294 V HN 0.772 nan 8.190 nan 0.000 0.467 295 L N 7.216 128.541 121.223 0.170 0.000 2.023 295 L HA 0.184 4.525 4.340 0.001 0.000 0.205 295 L C 0.583 177.624 176.870 0.284 0.000 1.073 295 L CA 1.625 56.624 54.840 0.265 0.000 0.745 295 L CB -0.014 42.174 42.059 0.215 0.000 0.900 295 L HN 0.752 nan 8.230 nan 0.000 0.435 296 W N -3.071 118.336 121.300 0.179 0.000 3.074 296 W HA 0.557 5.217 4.660 -0.000 0.000 0.332 296 W C 0.161 176.755 176.519 0.124 0.000 1.253 296 W CA -0.643 56.786 57.345 0.140 0.000 1.180 296 W CB -0.098 29.444 29.460 0.138 0.000 1.445 296 W HN 0.322 nan 8.180 nan 0.000 0.573 297 G N 1.105 110.212 108.800 0.512 0.000 2.527 297 G HA2 -0.068 3.893 3.960 0.001 0.000 0.227 297 G HA3 -0.068 3.893 3.960 0.001 0.000 0.227 297 G C -1.109 173.909 174.900 0.196 0.000 1.291 297 G CA 0.383 45.704 45.100 0.368 0.000 0.904 297 G HN 1.040 nan 8.290 nan 0.000 0.577 298 E N -0.584 119.709 120.200 0.155 0.000 2.422 298 E HA 0.501 4.851 4.350 0.001 0.000 0.289 298 E C -1.192 175.485 176.600 0.128 0.000 0.985 298 E CA -0.839 55.632 56.400 0.118 0.000 0.812 298 E CB 1.061 30.817 29.700 0.094 0.000 1.226 298 E HN 0.466 nan 8.360 nan 0.000 0.419 299 K N 3.584 124.078 120.400 0.157 0.000 2.259 299 K HA 0.572 4.892 4.320 0.001 0.000 0.249 299 K C -0.584 176.109 176.600 0.155 0.000 0.942 299 K CA -0.771 55.623 56.287 0.179 0.000 0.816 299 K CB 1.724 34.444 32.500 0.367 0.000 1.155 299 K HN 0.490 nan 8.250 nan 0.000 0.428 300 I N 3.064 123.653 120.570 0.031 0.000 2.411 300 I HA 0.300 4.470 4.170 0.001 0.000 0.284 300 I C -0.623 175.283 176.117 -0.351 0.000 1.012 300 I CA -0.663 60.581 61.300 -0.093 0.000 1.119 300 I CB 0.739 38.661 38.000 -0.131 0.000 1.261 300 I HN 0.353 nan 8.210 nan 0.000 0.448 301 F N 5.104 124.781 119.950 -0.454 0.000 2.385 301 F HA 0.374 4.901 4.527 0.000 0.000 0.336 301 F C -0.359 175.074 175.800 -0.611 0.000 1.100 301 F CA -0.477 57.265 58.000 -0.429 0.000 1.116 301 F CB 0.953 39.805 39.000 -0.247 0.000 1.166 301 F HN 0.282 nan 8.300 nan 0.000 0.511 302 Y N 3.898 124.289 120.300 0.153 0.000 2.402 302 Y HA 0.479 5.029 4.550 0.001 0.000 0.332 302 Y C -0.554 175.570 175.900 0.373 0.000 0.960 302 Y CA -0.866 57.337 58.100 0.171 0.000 1.228 302 Y CB 0.769 39.306 38.460 0.130 0.000 1.120 302 Y HN 0.294 nan 8.280 nan 0.000 0.491 303 L N 5.355 126.859 121.223 0.469 0.000 2.282 303 L HA 0.602 4.942 4.340 0.001 0.000 0.288 303 L C -0.484 176.725 176.870 0.566 0.000 1.033 303 L CA -0.432 54.740 54.840 0.553 0.000 0.807 303 L CB 1.327 43.681 42.059 0.490 0.000 1.209 303 L HN 0.510 nan 8.230 nan 0.000 0.423 304 I N 3.226 124.047 120.570 0.419 0.000 2.436 304 I HA 0.291 4.461 4.170 0.001 0.000 0.289 304 I C 0.019 175.923 176.117 -0.356 0.000 1.010 304 I CA -0.731 60.623 61.300 0.090 0.000 1.098 304 I CB 2.057 40.047 38.000 -0.016 0.000 1.266 304 I HN 0.566 nan 8.210 nan 0.000 0.434 305 K N 8.290 128.315 120.400 -0.625 0.000 2.401 305 K HA 0.211 4.531 4.320 0.001 0.000 0.278 305 K C -1.989 174.134 176.600 -0.794 0.000 1.018 305 K CA -1.166 54.342 56.287 -1.299 0.000 0.981 305 K CB 0.746 32.861 32.500 -0.641 0.000 0.933 305 K HN 0.238 nan 8.250 nan 0.000 0.477 306 P HA 0.003 nan 4.420 nan 0.000 0.225 306 P C -0.539 176.594 177.300 -0.278 0.000 1.768 306 P CA -0.255 62.565 63.100 -0.467 0.000 0.943 306 P CB -0.516 30.917 31.700 -0.446 0.000 1.936 307 T N -2.562 111.854 114.554 -0.230 0.000 2.898 307 T HA 0.101 4.451 4.350 0.001 0.000 0.301 307 T C 1.006 175.653 174.700 -0.088 0.000 1.049 307 T CA -0.298 61.722 62.100 -0.133 0.000 1.095 307 T CB 0.804 69.607 68.868 -0.109 0.000 0.976 307 T HN -0.101 nan 8.240 nan 0.000 0.539 308 D N 0.287 120.654 120.400 -0.055 0.000 2.190 308 D HA -0.133 4.507 4.640 0.001 0.000 0.200 308 D C 1.801 178.090 176.300 -0.017 0.000 0.992 308 D CA 1.475 55.457 54.000 -0.030 0.000 0.854 308 D CB -0.143 40.646 40.800 -0.018 0.000 0.936 308 D HN 0.896 nan 8.370 nan 0.000 0.462 309 E N 0.114 120.297 120.200 -0.027 0.000 2.047 309 E HA -0.166 4.184 4.350 0.001 0.000 0.191 309 E C 1.554 178.150 176.600 -0.005 0.000 0.987 309 E CA 0.843 57.231 56.400 -0.020 0.000 0.799 309 E CB 0.138 29.815 29.700 -0.039 0.000 0.752 309 E HN 0.102 nan 8.360 nan 0.000 0.449 310 N N 0.522 119.205 118.700 -0.029 0.000 2.244 310 N HA -0.107 4.633 4.740 0.001 0.000 0.183 310 N C 1.919 177.494 175.510 0.110 0.000 1.016 310 N CA 0.705 53.762 53.050 0.012 0.000 0.866 310 N CB -0.154 38.285 38.487 -0.080 0.000 0.980 310 N HN 0.234 nan 8.380 nan 0.000 0.430 311 L N 0.260 121.506 121.223 0.038 0.000 2.072 311 L HA -0.031 4.310 4.340 0.001 0.000 0.205 311 L C 2.364 179.319 176.870 0.141 0.000 1.079 311 L CA 0.983 55.865 54.840 0.069 0.000 0.752 311 L CB -0.504 41.558 42.059 0.005 0.000 0.906 311 L HN 0.099 nan 8.230 nan 0.000 0.436 312 A N 0.385 123.261 122.820 0.093 0.000 1.883 312 A HA -0.221 4.099 4.320 0.001 0.000 0.217 312 A C 2.366 180.026 177.584 0.126 0.000 1.186 312 A CA 1.604 53.693 52.037 0.087 0.000 0.624 312 A CB -0.514 18.517 19.000 0.052 0.000 0.822 312 A HN 0.328 nan 8.150 nan 0.000 0.444 313 R N -2.145 118.455 120.500 0.167 0.000 2.096 313 R HA -0.158 4.182 4.340 0.001 0.000 0.235 313 R C 2.189 178.721 176.300 0.387 0.000 1.127 313 R CA 1.664 57.912 56.100 0.247 0.000 0.968 313 R CB -0.570 29.852 30.300 0.204 0.000 0.861 313 R HN 0.742 nan 8.270 nan 0.000 0.440 314 Y N 1.903 122.318 120.300 0.193 0.000 2.200 314 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 314 Y C 2.275 178.170 175.900 -0.007 0.000 1.137 314 Y CA 1.734 59.711 58.100 -0.205 0.000 1.163 314 Y CB -0.171 38.090 38.460 -0.332 0.000 0.988 314 Y HN 0.046 nan 8.280 nan 0.000 0.518 315 E N -0.875 119.303 120.200 -0.037 0.000 2.204 315 E HA -0.192 4.159 4.350 0.001 0.000 0.194 315 E C 2.262 178.799 176.600 -0.104 0.000 0.989 315 E CA 1.068 57.389 56.400 -0.132 0.000 0.824 315 E CB -0.236 29.473 29.700 0.016 0.000 0.756 315 E HN 0.460 nan 8.360 nan 0.000 0.477 316 S N -0.388 115.315 115.700 0.004 0.000 2.371 316 S HA -0.140 4.330 4.470 0.001 0.000 0.224 316 S C 1.464 176.096 174.600 0.054 0.000 1.029 316 S CA 1.002 59.225 58.200 0.038 0.000 0.978 316 S CB -0.442 62.814 63.200 0.094 0.000 0.833 316 S HN 0.629 nan 8.310 nan 0.000 0.466 317 W N 1.951 123.181 121.300 -0.116 0.000 2.402 317 W HA 0.045 4.705 4.660 0.000 0.000 0.286 317 W C 2.213 178.602 176.519 -0.217 0.000 1.221 317 W CA 1.247 58.527 57.345 -0.108 0.000 1.257 317 W CB -0.568 28.864 29.460 -0.046 0.000 1.120 317 W HN 0.235 nan 8.180 nan 0.000 0.551 318 S N -0.295 115.196 115.700 -0.349 0.000 2.406 318 S HA -0.135 4.335 4.470 0.001 0.000 0.228 318 S C 1.558 175.932 174.600 -0.376 0.000 1.020 318 S CA 1.360 59.240 58.200 -0.534 0.000 0.965 318 S CB -0.549 62.317 63.200 -0.556 0.000 0.798 318 S HN 0.317 nan 8.310 nan 0.000 0.488 319 S N 1.485 117.035 115.700 -0.250 0.000 2.526 319 S HA 0.358 4.828 4.470 0.001 0.000 0.247 319 S C 0.079 174.592 174.600 -0.146 0.000 1.076 319 S CA -0.666 57.428 58.200 -0.176 0.000 1.105 319 S CB -0.146 62.981 63.200 -0.121 0.000 0.793 319 S HN 0.287 nan 8.310 nan 0.000 0.458 320 S N -0.608 114.977 115.700 -0.191 0.000 2.521 320 S HA 0.531 5.001 4.470 0.001 0.000 0.295 320 S C 0.597 175.094 174.600 -0.172 0.000 1.098 320 S CA -0.606 57.511 58.200 -0.139 0.000 0.999 320 S CB 1.520 64.665 63.200 -0.091 0.000 1.034 320 S HN 0.146 nan 8.310 nan 0.000 0.483 321 V N 2.673 122.519 119.914 -0.114 0.000 2.392 321 V HA -0.144 3.977 4.120 0.001 0.000 0.249 321 V C 2.358 178.387 176.094 -0.108 0.000 1.059 321 V CA 2.800 65.036 62.300 -0.107 0.000 1.051 321 V CB -1.099 30.684 31.823 -0.067 0.000 0.658 321 V HN 1.135 nan 8.190 nan 0.000 0.455 322 T N -2.223 112.284 114.554 -0.078 0.000 3.284 322 T HA -0.095 4.256 4.350 0.001 0.000 0.252 322 T C 1.587 176.249 174.700 -0.063 0.000 1.144 322 T CA 0.988 63.065 62.100 -0.039 0.000 1.021 322 T CB -0.229 68.651 68.868 0.020 0.000 0.984 322 T HN 0.687 nan 8.240 nan 0.000 0.545 323 Q N 2.179 121.834 119.800 -0.242 0.000 2.156 323 Q HA -0.238 4.102 4.340 0.001 0.000 0.211 323 Q C 2.140 178.030 176.000 -0.184 0.000 0.995 323 Q CA 2.237 57.721 55.803 -0.532 0.000 0.877 323 Q CB -0.437 27.762 28.738 -0.898 0.000 0.920 323 Q HN 0.796 nan 8.270 nan 0.000 0.416 324 S N -1.149 114.488 115.700 -0.104 0.000 2.561 324 S HA -0.027 4.443 4.470 0.001 0.000 0.225 324 S C 0.789 175.445 174.600 0.094 0.000 0.977 324 S CA 0.711 58.913 58.200 0.003 0.000 0.926 324 S CB 0.146 63.313 63.200 -0.055 0.000 0.769 324 S HN 0.457 nan 8.310 nan 0.000 0.533 325 E N 0.368 120.648 120.200 0.134 0.000 2.526 325 E HA 0.264 4.614 4.350 0.001 0.000 0.208 325 E C -0.886 175.878 176.600 0.273 0.000 0.997 325 E CA -0.116 56.387 56.400 0.173 0.000 0.961 325 E CB 1.135 30.900 29.700 0.107 0.000 1.030 325 E HN 0.269 nan 8.360 nan 0.000 0.483 326 V N 2.263 122.410 119.914 0.389 0.000 2.376 326 V HA 0.197 4.318 4.120 0.001 0.000 0.287 326 V C -0.808 175.697 176.094 0.686 0.000 1.015 326 V CA -0.839 61.754 62.300 0.488 0.000 0.834 326 V CB 0.650 32.775 31.823 0.503 0.000 1.001 326 V HN 0.159 nan 8.190 nan 0.000 0.428 327 F N 5.371 125.560 119.950 0.399 0.000 2.494 327 F HA 0.222 4.750 4.527 0.001 0.000 0.369 327 F C 0.925 176.799 175.800 0.123 0.000 1.098 327 F CA -0.743 57.501 58.000 0.407 0.000 1.154 327 F CB 0.515 39.687 39.000 0.286 0.000 1.103 327 F HN 0.562 nan 8.300 nan 0.000 0.549 328 F N 4.973 124.472 119.950 -0.752 0.000 2.307 328 F HA -0.021 4.506 4.527 0.001 0.000 0.301 328 F C 2.043 177.087 175.800 -1.261 0.000 1.076 328 F CA 1.685 58.889 58.000 -1.326 0.000 1.383 328 F CB -0.578 37.189 39.000 -2.056 0.000 1.055 328 F HN 0.557 nan 8.300 nan 0.000 0.526 329 G N -0.552 107.243 108.800 -1.675 0.000 2.448 329 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 329 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 329 G C 1.191 175.819 174.900 -0.453 0.000 1.127 329 G CA 0.979 45.465 45.100 -1.023 0.000 0.766 329 G HN 0.300 nan 8.290 nan 0.000 0.552 330 D N -0.056 120.185 120.400 -0.266 0.000 2.349 330 D HA 0.058 4.698 4.640 0.001 0.000 0.224 330 D C 1.885 178.026 176.300 -0.265 0.000 1.029 330 D CA 0.457 54.387 54.000 -0.116 0.000 0.879 330 D CB 0.263 41.100 40.800 0.063 0.000 0.906 330 D HN 0.167 nan 8.370 nan 0.000 0.528 331 K N 0.289 120.372 120.400 -0.528 0.000 2.358 331 K HA 0.149 4.469 4.320 0.001 0.000 0.197 331 K C 0.580 176.866 176.600 -0.523 0.000 1.025 331 K CA 0.016 56.001 56.287 -0.504 0.000 1.104 331 K CB 1.187 33.331 32.500 -0.594 0.000 0.855 331 K HN 0.118 nan 8.250 nan 0.000 0.531 332 V N -2.674 116.911 119.914 -0.548 0.000 3.126 332 V HA 0.403 4.523 4.120 0.001 0.000 0.314 332 V C 0.600 176.531 176.094 -0.273 0.000 1.138 332 V CA -0.817 61.235 62.300 -0.413 0.000 1.034 332 V CB 1.805 33.331 31.823 -0.494 0.000 1.075 332 V HN -0.243 nan 8.190 nan 0.000 0.442 333 D N 0.539 120.817 120.400 -0.204 0.000 2.097 333 D HA 0.023 4.663 4.640 0.001 0.000 0.195 333 D C 0.453 176.653 176.300 -0.167 0.000 0.989 333 D CA 1.800 55.710 54.000 -0.149 0.000 0.827 333 D CB 0.042 40.779 40.800 -0.104 0.000 0.966 333 D HN 0.661 nan 8.370 nan 0.000 0.456 334 K N -0.705 119.562 120.400 -0.221 0.000 2.468 334 K HA 0.461 4.782 4.320 0.001 0.000 0.252 334 K C -1.393 174.980 176.600 -0.380 0.000 0.932 334 K CA -0.566 55.518 56.287 -0.338 0.000 0.794 334 K CB 2.921 35.118 32.500 -0.505 0.000 1.241 334 K HN -0.056 nan 8.250 nan 0.000 0.428 335 C N 4.325 123.480 119.300 -0.241 0.000 2.362 335 C HA 0.419 4.880 4.460 0.001 0.000 0.309 335 C C -0.780 174.260 174.990 0.083 0.000 1.110 335 C CA -0.739 58.276 59.018 -0.004 0.000 1.485 335 C CB -1.268 26.605 27.740 0.223 0.000 1.949 335 C HN 0.728 nan 8.230 nan 0.000 0.419 336 Y N 3.717 124.176 120.300 0.266 0.000 2.496 336 Y HA 0.221 4.772 4.550 0.001 0.000 0.334 336 Y C 0.872 176.872 175.900 0.166 0.000 1.080 336 Y CA 0.432 58.669 58.100 0.229 0.000 1.355 336 Y CB 0.476 39.056 38.460 0.200 0.000 1.193 336 Y HN 0.543 nan 8.280 nan 0.000 0.523 337 K N 3.970 124.539 120.400 0.282 0.000 2.276 337 K HA 0.407 4.727 4.320 0.001 0.000 0.285 337 K C -1.224 175.413 176.600 0.062 0.000 1.062 337 K CA -0.403 55.934 56.287 0.082 0.000 0.918 337 K CB 0.346 32.948 32.500 0.169 0.000 1.055 337 K HN 0.806 nan 8.250 nan 0.000 0.477 338 C N 5.804 125.083 119.300 -0.036 0.000 2.322 338 C HA 0.426 4.886 4.460 0.001 0.000 0.324 338 C C -0.652 174.316 174.990 -0.037 0.000 1.249 338 C CA -0.644 58.360 59.018 -0.023 0.000 1.453 338 C CB 0.182 27.890 27.740 -0.052 0.000 2.145 338 C HN 0.625 nan 8.230 nan 0.000 0.466 339 V N 7.470 127.369 119.914 -0.025 0.000 2.368 339 V HA 0.261 4.381 4.120 0.001 0.000 0.266 339 V C 0.217 176.281 176.094 -0.051 0.000 1.045 339 V CA -0.132 62.156 62.300 -0.020 0.000 0.899 339 V CB 1.227 33.042 31.823 -0.014 0.000 1.006 339 V HN 0.701 nan 8.190 nan 0.000 0.470 340 V N 6.995 126.904 119.914 -0.008 0.000 2.334 340 V HA 0.307 4.427 4.120 0.001 0.000 0.267 340 V C 0.471 176.524 176.094 -0.068 0.000 1.040 340 V CA -0.604 61.671 62.300 -0.042 0.000 0.866 340 V CB 0.739 32.584 31.823 0.037 0.000 1.019 340 V HN 0.816 nan 8.190 nan 0.000 0.468 341 K N 2.682 122.917 120.400 -0.274 0.000 2.148 341 K HA 0.398 4.718 4.320 0.001 0.000 0.239 341 K C 0.239 176.761 176.600 -0.130 0.000 1.018 341 K CA -0.717 55.432 56.287 -0.228 0.000 0.923 341 K CB 0.979 33.270 32.500 -0.349 0.000 1.117 341 K HN 0.674 nan 8.250 nan 0.000 0.477 342 Q N 0.161 119.967 119.800 0.010 0.000 2.333 342 Q HA -0.052 4.288 4.340 0.001 0.000 0.299 342 Q C 0.572 176.679 176.000 0.179 0.000 1.067 342 Q CA 1.412 57.279 55.803 0.107 0.000 0.943 342 Q CB 0.164 29.005 28.738 0.171 0.000 1.233 342 Q HN 0.825 nan 8.270 nan 0.000 0.401 343 G N 2.347 111.216 108.800 0.115 0.000 2.205 343 G HA2 -0.265 3.696 3.960 0.001 0.000 0.261 343 G HA3 -0.265 3.696 3.960 0.001 0.000 0.261 343 G C -0.430 174.442 174.900 -0.046 0.000 0.980 343 G CA 0.546 45.716 45.100 0.117 0.000 0.632 343 G HN 0.793 nan 8.290 nan 0.000 0.533 344 H N 0.447 119.352 119.070 -0.275 0.000 2.481 344 H HA 0.680 5.236 4.556 0.001 0.000 0.339 344 H C 0.144 175.295 175.328 -0.296 0.000 1.131 344 H CA 0.537 56.462 56.048 -0.206 0.000 1.301 344 H CB 1.446 31.144 29.762 -0.105 0.000 1.476 344 H HN 0.105 nan 8.280 nan 0.000 0.529 345 T N 3.276 117.827 114.554 -0.005 0.000 2.809 345 T HA 0.351 4.701 4.350 0.001 0.000 0.284 345 T C -0.821 173.903 174.700 0.040 0.000 0.992 345 T CA -0.652 61.484 62.100 0.061 0.000 0.957 345 T CB 0.833 69.827 68.868 0.209 0.000 0.942 345 T HN 0.224 nan 8.240 nan 0.000 0.439 346 L N 3.808 124.992 121.223 -0.065 0.000 2.322 346 L HA 0.742 5.082 4.340 0.001 0.000 0.281 346 L C -1.702 175.054 176.870 -0.189 0.000 1.014 346 L CA -0.634 54.135 54.840 -0.119 0.000 0.815 346 L CB 0.634 42.481 42.059 -0.354 0.000 1.247 346 L HN 0.530 nan 8.230 nan 0.000 0.421 347 F N 5.075 125.047 119.950 0.038 0.000 2.382 347 F HA 0.475 5.002 4.527 0.000 0.000 0.361 347 F C -0.173 175.666 175.800 0.066 0.000 1.109 347 F CA -0.707 57.403 58.000 0.183 0.000 1.031 347 F CB 1.610 40.768 39.000 0.264 0.000 1.234 347 F HN 0.102 nan 8.300 nan 0.000 0.445 348 V N 6.204 126.140 119.914 0.037 0.000 2.383 348 V HA 0.336 4.457 4.120 0.001 0.000 0.275 348 V C -1.832 174.092 176.094 -0.283 0.000 1.036 348 V CA -1.707 60.443 62.300 -0.250 0.000 0.889 348 V CB 0.967 32.553 31.823 -0.396 0.000 0.985 348 V HN 0.464 nan 8.190 nan 0.000 0.459 349 P HA 0.174 nan 4.420 nan 0.000 0.279 349 P C -0.058 177.079 177.300 -0.271 0.000 1.282 349 P CA -0.307 62.290 63.100 -0.837 0.000 0.788 349 P CB 0.331 31.245 31.700 -1.311 0.000 1.139 350 T N -0.410 114.026 114.554 -0.196 0.000 2.946 350 T HA 0.248 4.599 4.350 0.001 0.000 0.312 350 T C 1.482 176.191 174.700 0.015 0.000 1.066 350 T CA 1.264 63.307 62.100 -0.095 0.000 1.138 350 T CB -0.851 67.953 68.868 -0.106 0.000 1.014 350 T HN 0.848 nan 8.240 nan 0.000 0.544 351 G N 1.387 110.155 108.800 -0.054 0.000 2.196 351 G HA2 -0.262 3.699 3.960 0.001 0.000 0.268 351 G HA3 -0.262 3.699 3.960 0.001 0.000 0.268 351 G C 0.033 174.850 174.900 -0.138 0.000 0.975 351 G CA -0.046 44.992 45.100 -0.103 0.000 0.648 351 G HN 0.743 nan 8.290 nan 0.000 0.538 352 W N 0.657 121.853 121.300 -0.173 0.000 2.308 352 W HA 0.588 5.248 4.660 0.001 0.000 0.324 352 W C 1.019 177.504 176.519 -0.055 0.000 1.387 352 W CA -0.505 56.764 57.345 -0.127 0.000 1.250 352 W CB 0.231 29.593 29.460 -0.165 0.000 1.257 352 W HN 0.119 nan 8.180 nan 0.000 0.554 353 I N 6.709 127.283 120.570 0.008 0.000 2.441 353 I HA 0.127 4.297 4.170 0.001 0.000 0.287 353 I C 0.435 176.750 176.117 0.329 0.000 1.049 353 I CA -0.116 61.172 61.300 -0.019 0.000 1.381 353 I CB 0.350 38.241 38.000 -0.183 0.000 1.409 353 I HN 0.398 nan 8.210 nan 0.000 0.523 354 H N 4.557 123.669 119.070 0.071 0.000 3.046 354 H HA 0.836 5.392 4.556 0.001 0.000 0.361 354 H C -1.806 173.508 175.328 -0.023 0.000 1.235 354 H CA -1.338 54.816 56.048 0.176 0.000 1.146 354 H CB 1.251 31.082 29.762 0.116 0.000 1.859 354 H HN 0.590 nan 8.280 nan 0.000 0.548 355 A N 1.344 124.052 122.820 -0.186 0.000 2.413 355 A HA 0.706 5.027 4.320 0.001 0.000 0.307 355 A C -1.086 176.325 177.584 -0.287 0.000 1.087 355 A CA -0.623 51.105 52.037 -0.515 0.000 0.750 355 A CB 1.914 20.248 19.000 -1.109 0.000 1.296 355 A HN 0.434 nan 8.150 nan 0.000 0.423 356 V N 1.287 120.959 119.914 -0.404 0.000 2.709 356 V HA 0.607 4.727 4.120 0.001 0.000 0.308 356 V C -1.136 174.886 176.094 -0.121 0.000 1.062 356 V CA -0.502 61.512 62.300 -0.476 0.000 0.901 356 V CB 1.588 32.914 31.823 -0.829 0.000 1.003 356 V HN 0.900 nan 8.190 nan 0.000 0.425 357 L N 3.372 124.607 121.223 0.020 0.000 2.356 357 L HA 0.695 5.035 4.340 0.001 0.000 0.277 357 L C 0.146 177.081 176.870 0.109 0.000 0.996 357 L CA 0.328 55.298 54.840 0.217 0.000 0.822 357 L CB 2.218 44.516 42.059 0.398 0.000 1.256 357 L HN 0.692 nan 8.230 nan 0.000 0.413 358 T N 2.990 117.622 114.554 0.129 0.000 2.863 358 T HA 0.129 4.479 4.350 0.001 0.000 0.299 358 T C 1.388 176.167 174.700 0.131 0.000 0.973 358 T CA 0.452 62.626 62.100 0.122 0.000 0.994 358 T CB 0.245 69.193 68.868 0.134 0.000 0.961 358 T HN 0.821 nan 8.240 nan 0.000 0.552 359 S N 2.892 118.665 115.700 0.121 0.000 2.447 359 S HA -0.071 4.400 4.470 0.001 0.000 0.233 359 S C 0.712 175.376 174.600 0.107 0.000 1.006 359 S CA 0.177 58.444 58.200 0.112 0.000 0.957 359 S CB -0.242 63.019 63.200 0.100 0.000 0.773 359 S HN 0.847 nan 8.310 nan 0.000 0.507 360 Q N -0.486 119.389 119.800 0.125 0.000 2.527 360 Q HA 0.369 4.709 4.340 0.001 0.000 0.280 360 Q C -2.239 173.877 176.000 0.193 0.000 0.977 360 Q CA -1.054 54.831 55.803 0.136 0.000 0.837 360 Q CB 0.234 29.051 28.738 0.132 0.000 1.454 360 Q HN -0.082 nan 8.270 nan 0.000 0.387 361 D N 1.195 121.721 120.400 0.209 0.000 2.982 361 D HA 0.028 4.668 4.640 0.001 0.000 0.222 361 D C -0.653 175.968 176.300 0.535 0.000 1.124 361 D CA 0.779 54.993 54.000 0.357 0.000 0.810 361 D CB 0.237 41.237 40.800 0.334 0.000 1.152 361 D HN 0.613 nan 8.370 nan 0.000 0.538 362 C N 4.234 123.738 119.300 0.341 0.000 2.994 362 C HA 0.792 5.253 4.460 0.001 0.000 0.304 362 C C -0.878 173.795 174.990 -0.529 0.000 1.273 362 C CA -0.843 58.145 59.018 -0.049 0.000 1.537 362 C CB 1.353 29.109 27.740 0.026 0.000 2.001 362 C HN 0.713 nan 8.230 nan 0.000 0.471 363 M N 4.287 123.244 119.600 -1.072 0.000 2.263 363 M HA 0.715 5.196 4.480 0.001 0.000 0.295 363 M C -0.818 175.054 176.300 -0.714 0.000 1.028 363 M CA -0.019 54.680 55.300 -1.002 0.000 0.921 363 M CB 1.706 33.485 32.600 -1.369 0.000 1.601 363 M HN 1.035 nan 8.290 nan 0.000 0.440 364 A N 3.543 125.971 122.820 -0.654 0.000 2.569 364 A HA 0.933 5.254 4.320 0.001 0.000 0.290 364 A C -2.091 175.012 177.584 -0.803 0.000 1.136 364 A CA -0.531 51.180 52.037 -0.544 0.000 0.710 364 A CB 1.422 20.104 19.000 -0.531 0.000 1.303 364 A HN 0.766 nan 8.150 nan 0.000 0.413 365 F N -0.622 119.188 119.950 -0.233 0.000 2.577 365 F HA 0.798 5.325 4.527 0.001 0.000 0.318 365 F C 0.798 176.281 175.800 -0.528 0.000 1.065 365 F CA 0.241 58.149 58.000 -0.153 0.000 0.929 365 F CB 2.844 41.915 39.000 0.118 0.000 1.237 365 F HN 0.997 nan 8.300 nan 0.000 0.468 366 G N -0.505 107.963 108.800 -0.553 0.000 2.606 366 G HA2 0.668 4.628 3.960 0.001 0.000 0.300 366 G HA3 0.668 4.628 3.960 0.001 0.000 0.300 366 G C -1.471 172.790 174.900 -1.066 0.000 1.360 366 G CA -0.389 43.918 45.100 -1.323 0.000 0.783 366 G HN 1.025 nan 8.290 nan 0.000 0.484 367 G N -0.898 107.255 108.800 -1.079 0.000 2.601 367 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 367 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 367 G C -1.941 173.041 174.900 0.137 0.000 1.456 367 G CA -0.803 44.236 45.100 -0.101 0.000 0.804 367 G HN 0.670 nan 8.290 nan 0.000 0.499 368 N N -0.897 118.038 118.700 0.393 0.000 2.335 368 N HA 0.863 5.603 4.740 0.001 0.000 0.304 368 N C -1.009 174.805 175.510 0.508 0.000 1.135 368 N CA -0.522 52.699 53.050 0.284 0.000 0.817 368 N CB 2.078 40.622 38.487 0.094 0.000 1.294 368 N HN 0.680 nan 8.380 nan 0.000 0.497 369 F N -1.207 118.897 119.950 0.256 0.000 2.635 369 F HA 0.558 5.085 4.527 0.001 0.000 0.314 369 F C -1.968 173.894 175.800 0.104 0.000 1.119 369 F CA -1.161 57.000 58.000 0.268 0.000 1.000 369 F CB 0.809 39.998 39.000 0.316 0.000 1.278 369 F HN 0.135 nan 8.300 nan 0.000 0.446 370 L N 4.557 125.842 121.223 0.103 0.000 2.360 370 L HA 0.659 4.999 4.340 0.001 0.000 0.271 370 L C -0.046 176.501 176.870 -0.539 0.000 1.057 370 L CA -0.739 53.797 54.840 -0.508 0.000 0.803 370 L CB 1.513 43.091 42.059 -0.803 0.000 1.207 370 L HN 0.913 nan 8.230 nan 0.000 0.445 371 H N -0.441 118.196 119.070 -0.722 0.000 2.933 371 H HA 0.320 4.876 4.556 0.001 0.000 0.310 371 H C -0.794 174.570 175.328 0.060 0.000 1.351 371 H CA -0.952 54.962 56.048 -0.224 0.000 1.137 371 H CB 1.168 31.042 29.762 0.188 0.000 1.853 371 H HN 0.378 nan 8.280 nan 0.000 0.539 372 N N -0.183 118.928 118.700 0.685 0.000 2.461 372 N HA 0.076 4.816 4.740 0.001 0.000 0.188 372 N C 1.746 177.609 175.510 0.588 0.000 1.134 372 N CA 0.212 53.678 53.050 0.693 0.000 0.878 372 N CB 0.397 39.294 38.487 0.683 0.000 0.972 372 N HN 0.461 nan 8.380 nan 0.000 0.456 373 L N 0.084 121.654 121.223 0.579 0.000 2.072 373 L HA 0.011 4.351 4.340 0.001 0.000 0.205 373 L C 0.152 177.214 176.870 0.321 0.000 1.079 373 L CA 0.892 55.900 54.840 0.279 0.000 0.752 373 L CB -0.071 42.038 42.059 0.084 0.000 0.906 373 L HN 0.056 nan 8.230 nan 0.000 0.436 374 N N 0.010 118.905 118.700 0.324 0.000 2.735 374 N HA 0.271 5.011 4.740 0.001 0.000 0.312 374 N C 1.000 176.554 175.510 0.074 0.000 1.843 374 N CA -0.002 53.149 53.050 0.167 0.000 0.945 374 N CB 1.008 39.575 38.487 0.134 0.000 1.299 374 N HN 0.214 nan 8.380 nan 0.000 0.489 375 I N -0.221 120.438 120.570 0.148 0.000 2.361 375 I HA -0.175 3.995 4.170 0.001 0.000 0.251 375 I C 2.386 178.570 176.117 0.111 0.000 1.133 375 I CA 1.228 62.618 61.300 0.150 0.000 1.413 375 I CB -0.176 37.972 38.000 0.247 0.000 1.073 375 I HN 0.282 nan 8.210 nan 0.000 0.424 376 G N 0.979 109.836 108.800 0.096 0.000 2.480 376 G HA2 -0.330 3.630 3.960 0.001 0.000 0.216 376 G HA3 -0.330 3.630 3.960 0.001 0.000 0.216 376 G C 1.606 176.540 174.900 0.057 0.000 1.200 376 G CA 0.899 46.041 45.100 0.068 0.000 0.782 376 G HN 0.205 nan 8.290 nan 0.000 0.554 377 M N 0.666 120.289 119.600 0.038 0.000 2.159 377 M HA -0.021 4.459 4.480 0.001 0.000 0.263 377 M C 2.561 178.867 176.300 0.010 0.000 1.063 377 M CA 1.483 56.789 55.300 0.011 0.000 1.110 377 M CB -0.521 32.073 32.600 -0.009 0.000 1.374 377 M HN 0.354 nan 8.290 nan 0.000 0.411 378 Q N -0.665 119.141 119.800 0.010 0.000 2.124 378 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 378 Q C 2.092 178.197 176.000 0.175 0.000 0.977 378 Q CA 1.584 57.407 55.803 0.033 0.000 0.850 378 Q CB -0.257 28.464 28.738 -0.029 0.000 0.901 378 Q HN 0.505 nan 8.270 nan 0.000 0.429 379 L N 0.004 121.354 121.223 0.212 0.000 2.156 379 L HA -0.136 4.205 4.340 0.001 0.000 0.208 379 L C 2.490 179.488 176.870 0.213 0.000 1.095 379 L CA 0.837 55.848 54.840 0.284 0.000 0.770 379 L CB -0.226 41.946 42.059 0.190 0.000 0.914 379 L HN 0.155 nan 8.230 nan 0.000 0.439 380 R N -0.847 119.722 120.500 0.116 0.000 2.075 380 R HA -0.130 4.211 4.340 0.001 0.000 0.232 380 R C 2.324 178.661 176.300 0.062 0.000 1.126 380 R CA 1.647 57.793 56.100 0.077 0.000 0.963 380 R CB -0.701 29.622 30.300 0.038 0.000 0.858 380 R HN 0.412 nan 8.270 nan 0.000 0.435 381 C N -0.273 119.051 119.300 0.041 0.000 2.435 381 C HA -0.096 4.365 4.460 0.001 0.000 0.279 381 C C 2.456 177.448 174.990 0.003 0.000 1.321 381 C CA 0.086 59.109 59.018 0.009 0.000 1.752 381 C CB -1.021 26.700 27.740 -0.032 0.000 1.959 381 C HN 0.485 nan 8.230 nan 0.000 0.500 382 Y N 2.068 122.280 120.300 -0.147 0.000 2.184 382 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 382 Y C 2.276 178.126 175.900 -0.083 0.000 1.129 382 Y CA 1.831 59.771 58.100 -0.267 0.000 1.144 382 Y CB -0.481 37.636 38.460 -0.572 0.000 0.995 382 Y HN 0.355 nan 8.280 nan 0.000 0.513 383 E N -0.109 120.094 120.200 0.005 0.000 2.153 383 E HA -0.229 4.121 4.350 0.001 0.000 0.194 383 E C 2.220 178.772 176.600 -0.079 0.000 0.988 383 E CA 1.373 57.753 56.400 -0.034 0.000 0.811 383 E CB -0.195 29.581 29.700 0.126 0.000 0.746 383 E HN 0.589 nan 8.360 nan 0.000 0.466 384 M N 0.635 120.209 119.600 -0.043 0.000 2.156 384 M HA -0.159 4.321 4.480 0.001 0.000 0.264 384 M C 1.558 177.820 176.300 -0.062 0.000 1.067 384 M CA 1.592 56.879 55.300 -0.022 0.000 1.131 384 M CB 0.169 32.789 32.600 0.034 0.000 1.368 384 M HN -0.048 nan 8.290 nan 0.000 0.416 385 E N 0.102 120.242 120.200 -0.100 0.000 2.333 385 E HA -0.177 4.173 4.350 0.001 0.000 0.198 385 E C 1.725 178.216 176.600 -0.181 0.000 1.007 385 E CA 0.866 57.198 56.400 -0.113 0.000 0.845 385 E CB 0.100 29.738 29.700 -0.103 0.000 0.766 385 E HN 0.577 nan 8.360 nan 0.000 0.507 386 K N 0.168 120.415 120.400 -0.254 0.000 2.128 386 K HA 0.058 4.379 4.320 0.001 0.000 0.202 386 K C 2.081 178.604 176.600 -0.127 0.000 1.050 386 K CA 0.252 56.398 56.287 -0.234 0.000 0.966 386 K CB 0.081 32.405 32.500 -0.293 0.000 0.759 386 K HN -0.043 nan 8.250 nan 0.000 0.454 387 R N 0.819 121.261 120.500 -0.097 0.000 2.120 387 R HA -0.043 4.297 4.340 0.001 0.000 0.234 387 R C 1.838 178.098 176.300 -0.067 0.000 1.123 387 R CA 1.011 57.075 56.100 -0.061 0.000 0.975 387 R CB -0.124 30.152 30.300 -0.040 0.000 0.866 387 R HN 0.184 nan 8.270 nan 0.000 0.446 388 L N 0.243 121.419 121.223 -0.078 0.000 2.607 388 L HA 0.131 4.471 4.340 0.001 0.000 0.228 388 L C -0.094 176.726 176.870 -0.084 0.000 1.123 388 L CA -0.066 54.723 54.840 -0.085 0.000 0.890 388 L CB 0.062 42.065 42.059 -0.093 0.000 1.103 388 L HN 0.023 nan 8.230 nan 0.000 0.468 389 K N 1.003 121.352 120.400 -0.085 0.000 3.689 389 K HA -0.140 4.180 4.320 0.001 0.000 0.276 389 K C -0.268 176.289 176.600 -0.072 0.000 0.932 389 K CA 0.250 56.488 56.287 -0.081 0.000 0.758 389 K CB -1.832 30.625 32.500 -0.071 0.000 1.500 389 K HN 0.161 nan 8.250 nan 0.000 0.448 390 T N 1.353 115.868 114.554 -0.065 0.000 2.761 390 T HA 0.156 4.506 4.350 0.001 0.000 0.296 390 T C -1.242 173.437 174.700 -0.035 0.000 0.934 390 T CA -1.469 60.607 62.100 -0.041 0.000 1.091 390 T CB 1.119 69.983 68.868 -0.006 0.000 0.896 390 T HN 0.066 nan 8.240 nan 0.000 0.515 391 P HA -0.080 nan 4.420 nan 0.000 0.223 391 P C 1.098 178.376 177.300 -0.036 0.000 1.144 391 P CA 0.730 63.805 63.100 -0.042 0.000 0.783 391 P CB 0.208 31.878 31.700 -0.050 0.000 0.771 392 D N -0.524 119.870 120.400 -0.009 0.000 2.144 392 D HA -0.120 4.520 4.640 0.001 0.000 0.199 392 D C 2.198 178.492 176.300 -0.010 0.000 0.984 392 D CA 1.282 55.291 54.000 0.014 0.000 0.834 392 D CB -0.710 40.167 40.800 0.129 0.000 0.955 392 D HN 0.100 nan 8.370 nan 0.000 0.465 393 L N 0.686 121.928 121.223 0.032 0.000 2.450 393 L HA -0.093 4.247 4.340 0.001 0.000 0.225 393 L C 2.610 179.482 176.870 0.003 0.000 1.145 393 L CA 2.237 57.111 54.840 0.058 0.000 0.801 393 L CB -2.519 39.559 42.059 0.032 0.000 0.924 393 L HN 0.262 nan 8.230 nan 0.000 0.447 394 F N -0.748 119.167 119.950 -0.058 0.000 2.699 394 F HA 0.041 4.569 4.527 0.001 0.000 0.298 394 F C 2.307 178.024 175.800 -0.138 0.000 1.154 394 F CA 1.408 59.357 58.000 -0.085 0.000 1.457 394 F CB -0.684 38.272 39.000 -0.074 0.000 1.106 394 F HN 0.516 nan 8.300 nan 0.000 0.585 395 K N -1.732 118.527 120.400 -0.235 0.000 2.361 395 K HA 0.168 4.488 4.320 0.001 0.000 0.196 395 K C -0.145 176.274 176.600 -0.301 0.000 1.039 395 K CA 0.735 56.787 56.287 -0.392 0.000 1.001 395 K CB 0.163 32.125 32.500 -0.897 0.000 0.795 395 K HN 0.522 nan 8.250 nan 0.000 0.495 396 F N 0.955 120.800 119.950 -0.176 0.000 2.564 396 F HA 0.236 4.764 4.527 0.001 0.000 0.329 396 F C -2.207 173.606 175.800 0.022 0.000 1.458 396 F CA -2.297 55.736 58.000 0.054 0.000 1.117 396 F CB 1.269 40.455 39.000 0.309 0.000 1.383 396 F HN -0.118 nan 8.300 nan 0.000 0.571 397 P HA -0.201 nan 4.420 nan 0.000 0.217 397 P C 0.263 177.283 177.300 -0.467 0.000 1.151 397 P CA 1.669 64.541 63.100 -0.380 0.000 0.849 397 P CB -0.023 31.213 31.700 -0.772 0.000 0.787 398 F N -2.597 117.510 119.950 0.262 0.000 2.848 398 F HA 0.315 4.843 4.527 0.000 0.000 0.321 398 F C 1.253 177.249 175.800 0.328 0.000 1.281 398 F CA -0.936 57.154 58.000 0.150 0.000 1.209 398 F CB -1.041 37.983 39.000 0.041 0.000 1.152 398 F HN -0.181 nan 8.300 nan 0.000 0.521 399 F N 0.967 121.107 119.950 0.317 0.000 2.234 399 F HA -0.112 4.415 4.527 0.001 0.000 0.299 399 F C 1.932 177.700 175.800 -0.053 0.000 1.087 399 F CA 1.849 59.942 58.000 0.156 0.000 1.340 399 F CB 0.072 38.960 39.000 -0.188 0.000 1.031 399 F HN 0.143 nan 8.300 nan 0.000 0.500 400 E N 0.243 120.386 120.200 -0.096 0.000 2.107 400 E HA -0.121 4.230 4.350 0.001 0.000 0.191 400 E C 2.420 178.964 176.600 -0.093 0.000 0.982 400 E CA 0.755 56.999 56.400 -0.260 0.000 0.809 400 E CB -0.343 29.070 29.700 -0.477 0.000 0.756 400 E HN 0.497 nan 8.360 nan 0.000 0.459 401 A N 1.576 124.283 122.820 -0.188 0.000 1.865 401 A HA -0.209 4.111 4.320 0.001 0.000 0.217 401 A C 2.208 179.406 177.584 -0.644 0.000 1.191 401 A CA 1.287 53.027 52.037 -0.495 0.000 0.623 401 A CB -0.529 17.887 19.000 -0.972 0.000 0.826 401 A HN 0.237 nan 8.150 nan 0.000 0.444 402 I N -0.378 120.047 120.570 -0.242 0.000 2.361 402 I HA -0.198 3.972 4.170 0.001 0.000 0.251 402 I C 2.303 178.259 176.117 -0.268 0.000 1.133 402 I CA 0.876 62.153 61.300 -0.038 0.000 1.413 402 I CB -0.626 37.693 38.000 0.532 0.000 1.073 402 I HN 0.418 nan 8.210 nan 0.000 0.424 403 C N -0.296 118.786 119.300 -0.362 0.000 2.422 403 C HA -0.187 4.273 4.460 0.001 0.000 0.279 403 C C 2.438 177.182 174.990 -0.411 0.000 1.305 403 C CA 0.726 59.464 59.018 -0.466 0.000 1.757 403 C CB -1.728 25.802 27.740 -0.350 0.000 1.962 403 C HN 0.711 nan 8.230 nan 0.000 0.499 404 W N -0.442 120.672 121.300 -0.310 0.000 2.409 404 W HA 0.074 4.734 4.660 0.000 0.000 0.299 404 W C 2.357 178.769 176.519 -0.178 0.000 1.203 404 W CA 0.608 57.807 57.345 -0.244 0.000 1.298 404 W CB -0.797 28.493 29.460 -0.282 0.000 1.127 404 W HN 0.233 nan 8.180 nan 0.000 0.528 405 F N -0.435 119.503 119.950 -0.020 0.000 2.126 405 F HA -0.273 4.254 4.527 0.001 0.000 0.299 405 F C 2.159 177.784 175.800 -0.291 0.000 1.096 405 F CA 0.810 58.733 58.000 -0.128 0.000 1.255 405 F CB -0.952 37.961 39.000 -0.145 0.000 0.997 405 F HN -0.331 nan 8.300 nan 0.000 0.479 406 V N 0.085 119.823 119.914 -0.292 0.000 2.358 406 V HA -0.292 3.828 4.120 0.001 0.000 0.246 406 V C 2.528 178.353 176.094 -0.448 0.000 1.047 406 V CA 1.694 63.590 62.300 -0.674 0.000 1.035 406 V CB -1.134 30.022 31.823 -1.111 0.000 0.658 406 V HN 0.366 nan 8.190 nan 0.000 0.452 407 A N -0.469 122.173 122.820 -0.297 0.000 1.933 407 A HA -0.266 4.054 4.320 0.001 0.000 0.218 407 A C 2.320 179.837 177.584 -0.112 0.000 1.175 407 A CA 2.135 54.057 52.037 -0.192 0.000 0.628 407 A CB -0.452 18.448 19.000 -0.167 0.000 0.814 407 A HN 0.510 nan 8.150 nan 0.000 0.444 408 K N -0.394 119.973 120.400 -0.055 0.000 2.057 408 K HA -0.117 4.204 4.320 0.001 0.000 0.207 408 K C 1.919 178.474 176.600 -0.075 0.000 1.049 408 K CA 1.425 57.705 56.287 -0.012 0.000 0.931 408 K CB -0.159 32.373 32.500 0.054 0.000 0.714 408 K HN 0.491 nan 8.250 nan 0.000 0.440 409 N N 0.687 119.282 118.700 -0.176 0.000 2.106 409 N HA -0.125 4.615 4.740 0.001 0.000 0.188 409 N C 1.851 177.255 175.510 -0.176 0.000 1.029 409 N CA 1.043 53.965 53.050 -0.213 0.000 0.848 409 N CB -0.094 38.105 38.487 -0.479 0.000 1.007 409 N HN 0.148 nan 8.380 nan 0.000 0.423 410 L N 0.870 121.962 121.223 -0.219 0.000 2.191 410 L HA -0.132 4.209 4.340 0.001 0.000 0.212 410 L C 2.382 179.199 176.870 -0.088 0.000 1.103 410 L CA 0.426 55.184 54.840 -0.136 0.000 0.769 410 L CB -0.324 41.654 42.059 -0.135 0.000 0.908 410 L HN 0.145 nan 8.230 nan 0.000 0.438 411 L N 0.364 121.539 121.223 -0.080 0.000 2.027 411 L HA -0.198 4.142 4.340 0.001 0.000 0.206 411 L C 2.473 179.323 176.870 -0.033 0.000 1.074 411 L CA 1.792 56.601 54.840 -0.051 0.000 0.745 411 L CB -0.485 41.555 42.059 -0.031 0.000 0.898 411 L HN 0.146 nan 8.230 nan 0.000 0.433 412 E N -0.455 119.728 120.200 -0.028 0.000 2.033 412 E HA -0.220 4.130 4.350 0.001 0.000 0.199 412 E C 2.053 178.650 176.600 -0.005 0.000 1.011 412 E CA 2.423 58.817 56.400 -0.010 0.000 0.815 412 E CB -0.806 28.891 29.700 -0.006 0.000 0.755 412 E HN 0.527 nan 8.360 nan 0.000 0.451 413 T N 1.313 115.860 114.554 -0.012 0.000 2.685 413 T HA -0.179 4.171 4.350 0.001 0.000 0.268 413 T C 1.870 176.568 174.700 -0.004 0.000 1.034 413 T CA 1.724 63.822 62.100 -0.003 0.000 1.149 413 T CB -0.331 68.533 68.868 -0.006 0.000 0.860 413 T HN 0.137 nan 8.240 nan 0.000 0.449 414 L N 0.245 121.456 121.223 -0.020 0.000 2.027 414 L HA -0.052 4.289 4.340 0.001 0.000 0.206 414 L C 2.731 179.600 176.870 -0.003 0.000 1.074 414 L CA 1.359 56.188 54.840 -0.019 0.000 0.745 414 L CB -0.557 41.477 42.059 -0.041 0.000 0.898 414 L HN 0.173 nan 8.230 nan 0.000 0.433 415 K N 0.247 120.643 120.400 -0.006 0.000 2.089 415 K HA -0.244 4.076 4.320 0.001 0.000 0.210 415 K C 1.983 178.595 176.600 0.018 0.000 1.048 415 K CA 1.783 58.070 56.287 0.001 0.000 0.926 415 K CB 0.013 32.514 32.500 0.003 0.000 0.714 415 K HN 0.361 nan 8.250 nan 0.000 0.448 416 E N 0.354 120.572 120.200 0.029 0.000 2.006 416 E HA -0.174 4.177 4.350 0.001 0.000 0.192 416 E C 2.071 178.727 176.600 0.095 0.000 0.993 416 E CA 1.165 57.597 56.400 0.054 0.000 0.808 416 E CB -0.134 29.597 29.700 0.051 0.000 0.764 416 E HN 0.202 nan 8.360 nan 0.000 0.449 417 L N 0.464 121.751 121.223 0.108 0.000 2.137 417 L HA -0.322 4.019 4.340 0.001 0.000 0.213 417 L C 2.982 179.943 176.870 0.153 0.000 1.085 417 L CA 1.795 56.754 54.840 0.198 0.000 0.760 417 L CB -0.849 41.286 42.059 0.128 0.000 0.893 417 L HN 0.202 nan 8.230 nan 0.000 0.434 418 R N 1.177 121.716 120.500 0.065 0.000 2.062 418 R HA -0.167 4.173 4.340 0.001 0.000 0.231 418 R C 1.866 178.164 176.300 -0.005 0.000 1.136 418 R CA 1.467 57.579 56.100 0.019 0.000 0.948 418 R CB -1.559 28.741 30.300 -0.001 0.000 0.845 418 R HN 0.731 nan 8.270 nan 0.000 0.430 419 E N 0.004 120.207 120.200 0.005 0.000 2.482 419 E HA -0.039 4.311 4.350 0.001 0.000 0.200 419 E C -0.147 176.437 176.600 -0.027 0.000 1.147 419 E CA 0.995 57.389 56.400 -0.011 0.000 0.912 419 E CB 0.028 29.729 29.700 0.002 0.000 0.938 419 E HN 0.584 nan 8.360 nan 0.000 0.519 420 D N -0.785 119.586 120.400 -0.049 0.000 2.562 420 D HA 0.162 4.803 4.640 0.001 0.000 0.246 420 D C 0.608 176.635 176.300 -0.454 0.000 1.347 420 D CA 0.526 54.441 54.000 -0.143 0.000 0.800 420 D CB 0.709 41.534 40.800 0.042 0.000 1.111 420 D HN 0.233 nan 8.370 nan 0.000 0.508 421 G N 0.661 109.276 108.800 -0.308 0.000 2.221 421 G HA2 -0.270 3.691 3.960 0.001 0.000 0.265 421 G HA3 -0.270 3.691 3.960 0.001 0.000 0.265 421 G C -0.144 174.501 174.900 -0.424 0.000 1.041 421 G CA 0.206 45.095 45.100 -0.351 0.000 0.807 421 G HN 0.247 nan 8.290 nan 0.000 0.502 422 F N -0.951 118.990 119.950 -0.014 0.000 2.523 422 F HA 0.748 5.276 4.527 0.001 0.000 0.329 422 F C 0.430 176.218 175.800 -0.021 0.000 1.061 422 F CA -1.334 56.657 58.000 -0.014 0.000 0.967 422 F CB 1.867 40.860 39.000 -0.012 0.000 1.218 422 F HN 0.048 nan 8.300 nan 0.000 0.480 423 Q N 2.161 122.082 119.800 0.202 0.000 2.282 423 Q HA 0.510 4.850 4.340 0.001 0.000 0.260 423 Q C -2.521 173.513 176.000 0.056 0.000 0.964 423 Q CA -1.918 53.937 55.803 0.087 0.000 0.880 423 Q CB 1.440 30.211 28.738 0.056 0.000 1.286 423 Q HN 0.241 nan 8.270 nan 0.000 0.445 424 P HA 0.115 nan 4.420 nan 0.000 0.274 424 P C -0.985 176.277 177.300 -0.064 0.000 1.246 424 P CA -0.477 62.596 63.100 -0.043 0.000 0.795 424 P CB 0.605 32.261 31.700 -0.073 0.000 1.006 425 Q N -0.178 119.554 119.800 -0.113 0.000 2.421 425 Q HA 0.044 4.384 4.340 0.001 0.000 0.255 425 Q C 1.158 177.085 176.000 -0.122 0.000 1.013 425 Q CA 0.389 56.139 55.803 -0.088 0.000 0.895 425 Q CB 0.394 29.095 28.738 -0.063 0.000 1.271 425 Q HN 0.453 nan 8.270 nan 0.000 0.460 426 T N 1.416 115.964 114.554 -0.009 0.000 2.635 426 T HA -0.263 4.087 4.350 0.001 0.000 0.267 426 T C 1.519 176.232 174.700 0.021 0.000 1.040 426 T CA 2.160 64.269 62.100 0.014 0.000 1.156 426 T CB -0.467 68.438 68.868 0.063 0.000 0.863 426 T HN 0.748 nan 8.240 nan 0.000 0.430 427 Y N 1.045 121.369 120.300 0.040 0.000 2.315 427 Y HA 0.038 4.589 4.550 0.001 0.000 0.288 427 Y C 2.053 177.994 175.900 0.068 0.000 1.154 427 Y CA 0.378 58.514 58.100 0.060 0.000 1.229 427 Y CB -0.676 37.831 38.460 0.079 0.000 0.980 427 Y HN 0.099 nan 8.280 nan 0.000 0.540 428 L N 0.060 120.859 121.223 -0.707 0.000 2.179 428 L HA -0.014 4.326 4.340 0.001 0.000 0.208 428 L C 2.150 178.906 176.870 -0.191 0.000 1.096 428 L CA 0.949 55.478 54.840 -0.517 0.000 0.779 428 L CB -0.511 41.184 42.059 -0.607 0.000 0.922 428 L HN 0.242 nan 8.230 nan 0.000 0.443 429 V N -0.968 118.862 119.914 -0.140 0.000 2.407 429 V HA -0.238 3.882 4.120 0.001 0.000 0.245 429 V C 2.401 178.473 176.094 -0.037 0.000 1.041 429 V CA 1.536 63.790 62.300 -0.077 0.000 1.040 429 V CB -0.602 31.186 31.823 -0.059 0.000 0.671 429 V HN 0.464 nan 8.190 nan 0.000 0.455 430 Q N 0.454 120.250 119.800 -0.007 0.000 2.061 430 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 430 Q C 2.413 178.438 176.000 0.043 0.000 0.984 430 Q CA 1.894 57.714 55.803 0.029 0.000 0.846 430 Q CB -0.660 28.117 28.738 0.065 0.000 0.902 430 Q HN 0.701 nan 8.270 nan 0.000 0.421 431 G N 0.227 109.070 108.800 0.071 0.000 2.459 431 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 431 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 431 G C 1.514 176.441 174.900 0.044 0.000 1.183 431 G CA 1.021 46.181 45.100 0.100 0.000 0.776 431 G HN 0.231 nan 8.290 nan 0.000 0.552 432 V N 0.769 120.683 119.914 0.001 0.000 2.407 432 V HA -0.146 3.974 4.120 0.001 0.000 0.248 432 V C 2.683 178.760 176.094 -0.028 0.000 1.055 432 V CA 2.207 64.487 62.300 -0.034 0.000 1.049 432 V CB -0.369 31.417 31.823 -0.062 0.000 0.662 432 V HN 0.411 nan 8.190 nan 0.000 0.455 433 K N -0.087 120.300 120.400 -0.021 0.000 2.147 433 K HA -0.148 4.173 4.320 0.001 0.000 0.205 433 K C 2.127 178.740 176.600 0.022 0.000 1.049 433 K CA 1.359 57.643 56.287 -0.004 0.000 0.936 433 K CB -0.201 32.290 32.500 -0.015 0.000 0.722 433 K HN 0.471 nan 8.250 nan 0.000 0.446 434 A N 0.997 123.817 122.820 0.001 0.000 1.897 434 A HA -0.070 4.251 4.320 0.001 0.000 0.215 434 A C 2.029 179.558 177.584 -0.092 0.000 1.181 434 A CA 0.824 52.848 52.037 -0.022 0.000 0.620 434 A CB -0.482 18.526 19.000 0.012 0.000 0.821 434 A HN 0.282 nan 8.150 nan 0.000 0.443 435 L N -1.156 120.009 121.223 -0.097 0.000 2.079 435 L HA -0.244 4.097 4.340 0.001 0.000 0.210 435 L C 2.646 179.338 176.870 -0.297 0.000 1.081 435 L CA 1.885 56.593 54.840 -0.220 0.000 0.752 435 L CB -0.534 41.413 42.059 -0.186 0.000 0.896 435 L HN 0.691 nan 8.230 nan 0.000 0.433 436 H N -0.260 118.659 119.070 -0.252 0.000 2.265 436 H HA -0.194 4.362 4.556 0.001 0.000 0.295 436 H C 2.151 177.317 175.328 -0.271 0.000 1.084 436 H CA 2.436 58.342 56.048 -0.236 0.000 1.261 436 H CB -0.324 29.346 29.762 -0.153 0.000 1.360 436 H HN 0.135 nan 8.280 nan 0.000 0.487 437 T N 0.533 114.879 114.554 -0.348 0.000 2.684 437 T HA -0.184 4.167 4.350 0.001 0.000 0.267 437 T C 2.226 176.631 174.700 -0.491 0.000 1.036 437 T CA 1.620 63.489 62.100 -0.384 0.000 1.148 437 T CB -0.827 67.924 68.868 -0.195 0.000 0.863 437 T HN 0.569 nan 8.240 nan 0.000 0.436 438 A N 1.177 123.650 122.820 -0.579 0.000 1.858 438 A HA -0.015 4.306 4.320 0.001 0.000 0.216 438 A C 2.216 178.907 177.584 -1.489 0.000 1.190 438 A CA 1.294 52.733 52.037 -0.997 0.000 0.617 438 A CB -0.885 17.533 19.000 -0.970 0.000 0.827 438 A HN 0.354 nan 8.150 nan 0.000 0.443 439 L N -0.125 120.390 121.223 -1.180 0.000 2.079 439 L HA -0.152 4.188 4.340 0.001 0.000 0.210 439 L C 2.444 179.008 176.870 -0.510 0.000 1.081 439 L CA 2.302 56.546 54.840 -0.993 0.000 0.752 439 L CB -0.537 40.989 42.059 -0.888 0.000 0.896 439 L HN 0.483 nan 8.230 nan 0.000 0.433 440 K N -0.525 119.580 120.400 -0.492 0.000 2.097 440 K HA -0.145 4.176 4.320 0.001 0.000 0.205 440 K C 2.153 178.622 176.600 -0.218 0.000 1.050 440 K CA 0.945 57.047 56.287 -0.309 0.000 0.938 440 K CB -0.083 32.164 32.500 -0.423 0.000 0.718 440 K HN 0.263 nan 8.250 nan 0.000 0.442 441 L N 0.134 121.166 121.223 -0.318 0.000 2.093 441 L HA -0.141 4.199 4.340 0.001 0.000 0.208 441 L C 1.565 178.416 176.870 -0.032 0.000 1.085 441 L CA 1.154 55.890 54.840 -0.173 0.000 0.755 441 L CB -0.308 41.629 42.059 -0.204 0.000 0.904 441 L HN 0.409 nan 8.230 nan 0.000 0.435 442 W N -0.572 120.578 121.300 -0.250 0.000 2.525 442 W HA -0.110 4.550 4.660 0.001 0.000 0.259 442 W C 2.113 178.556 176.519 -0.127 0.000 1.253 442 W CA 0.208 57.272 57.345 -0.469 0.000 1.262 442 W CB -0.590 28.578 29.460 -0.486 0.000 1.122 442 W HN 0.209 nan 8.180 nan 0.000 0.607 443 M N -0.072 119.637 119.600 0.180 0.000 2.502 443 M HA 0.064 4.544 4.480 0.001 0.000 0.243 443 M C 0.599 176.975 176.300 0.126 0.000 1.130 443 M CA 0.212 55.622 55.300 0.183 0.000 1.055 443 M CB -0.917 31.789 32.600 0.175 0.000 1.457 443 M HN -0.219 nan 8.290 nan 0.000 0.488 444 K N 1.727 122.186 120.400 0.098 0.000 2.530 444 K HA -0.032 4.289 4.320 0.001 0.000 0.280 444 K C 1.503 178.164 176.600 0.102 0.000 1.004 444 K CA 0.490 56.827 56.287 0.082 0.000 1.071 444 K CB 0.553 33.096 32.500 0.073 0.000 0.876 444 K HN 0.262 nan 8.250 nan 0.000 0.487 445 K N 3.638 124.086 120.400 0.080 0.000 2.097 445 K HA -0.250 4.070 4.320 0.001 0.000 0.214 445 K C 1.377 178.030 176.600 0.088 0.000 1.052 445 K CA 2.421 58.756 56.287 0.079 0.000 0.932 445 K CB -0.796 31.740 32.500 0.059 0.000 0.716 445 K HN 0.746 nan 8.250 nan 0.000 0.455 446 E N -0.124 120.126 120.200 0.084 0.000 2.485 446 E HA 0.239 4.590 4.350 0.001 0.000 0.194 446 E C 1.202 177.871 176.600 0.116 0.000 1.098 446 E CA 0.533 56.984 56.400 0.086 0.000 0.878 446 E CB 0.111 29.852 29.700 0.069 0.000 0.939 446 E HN 0.629 nan 8.360 nan 0.000 0.503 447 L N -1.534 119.783 121.223 0.156 0.000 3.066 447 L HA 0.155 4.495 4.340 0.001 0.000 0.272 447 L C 1.690 178.756 176.870 0.325 0.000 1.101 447 L CA 0.003 54.985 54.840 0.238 0.000 1.022 447 L CB 0.056 42.280 42.059 0.275 0.000 1.600 447 L HN 0.031 nan 8.230 nan 0.000 0.559 448 V N 1.120 121.190 119.914 0.259 0.000 2.794 448 V HA -0.281 3.839 4.120 0.001 0.000 0.260 448 V C 2.485 178.720 176.094 0.236 0.000 1.103 448 V CA 2.464 64.925 62.300 0.268 0.000 1.125 448 V CB -0.120 31.815 31.823 0.187 0.000 0.702 448 V HN 0.666 nan 8.190 nan 0.000 0.494 449 S N 0.521 116.331 115.700 0.183 0.000 2.474 449 S HA -0.163 4.307 4.470 0.001 0.000 0.235 449 S C 1.548 176.241 174.600 0.155 0.000 0.997 449 S CA 1.175 59.462 58.200 0.146 0.000 0.949 449 S CB -0.329 62.932 63.200 0.101 0.000 0.766 449 S HN 0.937 nan 8.310 nan 0.000 0.517 450 E N -0.557 119.726 120.200 0.138 0.000 2.460 450 E HA 0.122 4.472 4.350 0.001 0.000 0.200 450 E C 1.381 177.994 176.600 0.020 0.000 1.011 450 E CA 0.093 56.530 56.400 0.060 0.000 0.912 450 E CB -0.273 29.373 29.700 -0.090 0.000 0.953 450 E HN 0.612 nan 8.360 nan 0.000 0.494 451 H N 0.303 119.470 119.070 0.161 0.000 2.639 451 H HA 0.339 4.896 4.556 0.001 0.000 0.267 451 H C 2.088 177.416 175.328 0.001 0.000 0.958 451 H CA 0.617 56.680 56.048 0.024 0.000 1.221 451 H CB 0.517 30.321 29.762 0.070 0.000 1.446 451 H HN 0.271 nan 8.280 nan 0.000 0.512 452 A N 2.295 125.253 122.820 0.230 0.000 1.896 452 A HA -0.263 4.057 4.320 0.001 0.000 0.220 452 A C 2.109 179.765 177.584 0.120 0.000 1.206 452 A CA 2.272 54.404 52.037 0.159 0.000 0.647 452 A CB -1.474 17.633 19.000 0.178 0.000 0.828 452 A HN 0.463 nan 8.150 nan 0.000 0.455 453 F N -0.040 119.979 119.950 0.115 0.000 2.408 453 F HA 0.039 4.566 4.527 0.000 0.000 0.300 453 F C 1.577 177.535 175.800 0.263 0.000 1.090 453 F CA 1.505 59.603 58.000 0.163 0.000 1.427 453 F CB -0.634 38.470 39.000 0.173 0.000 1.070 453 F HN 0.327 nan 8.300 nan 0.000 0.549 454 E N 0.559 120.375 120.200 -0.640 0.000 2.442 454 E HA 0.206 4.556 4.350 0.001 0.000 0.195 454 E C 0.484 176.924 176.600 -0.267 0.000 1.030 454 E CA -0.136 55.933 56.400 -0.552 0.000 0.869 454 E CB 0.041 29.342 29.700 -0.664 0.000 0.857 454 E HN 0.443 nan 8.360 nan 0.000 0.505 455 I N 3.027 123.449 120.570 -0.247 0.000 2.517 455 I HA 0.095 4.266 4.170 0.001 0.000 0.285 455 I C -2.084 173.882 176.117 -0.252 0.000 1.106 455 I CA -1.929 59.025 61.300 -0.576 0.000 1.402 455 I CB 0.513 38.152 38.000 -0.603 0.000 1.399 455 I HN -0.126 nan 8.210 nan 0.000 0.535 456 P HA 0.002 nan 4.420 nan 0.000 0.269 456 P C 0.140 177.393 177.300 -0.079 0.000 1.215 456 P CA -0.154 62.944 63.100 -0.004 0.000 0.780 456 P CB 0.652 32.388 31.700 0.061 0.000 0.898 457 D N 0.576 120.939 120.400 -0.062 0.000 2.363 457 D HA -0.056 4.584 4.640 0.001 0.000 0.220 457 D C 0.569 176.839 176.300 -0.050 0.000 0.994 457 D CA 0.777 54.731 54.000 -0.076 0.000 0.890 457 D CB 0.017 40.763 40.800 -0.091 0.000 0.906 457 D HN 0.292 nan 8.370 nan 0.000 0.530 458 N N 0.494 119.191 118.700 -0.005 0.000 2.336 458 N HA -0.008 4.732 4.740 0.001 0.000 0.189 458 N C 0.358 175.874 175.510 0.011 0.000 1.113 458 N CA 0.089 53.142 53.050 0.005 0.000 0.858 458 N CB 1.443 39.946 38.487 0.027 0.000 0.970 458 N HN 0.115 nan 8.380 nan 0.000 0.471 459 V N -1.385 118.514 119.914 -0.025 0.000 2.628 459 V HA 0.535 4.655 4.120 0.001 0.000 0.306 459 V C -0.338 175.704 176.094 -0.086 0.000 1.045 459 V CA -1.069 61.212 62.300 -0.031 0.000 0.905 459 V CB 2.261 34.065 31.823 -0.031 0.000 0.997 459 V HN -0.098 nan 8.190 nan 0.000 0.436 460 R N 5.527 126.015 120.500 -0.019 0.000 2.369 460 R HA 0.332 4.672 4.340 0.001 0.000 0.310 460 R C -1.861 174.469 176.300 0.050 0.000 1.141 460 R CA -1.628 54.466 56.100 -0.010 0.000 1.116 460 R CB 1.179 31.472 30.300 -0.012 0.000 1.135 460 R HN 0.691 nan 8.270 nan 0.000 0.529 461 P HA -0.273 nan 4.420 nan 0.000 0.216 461 P C 1.380 178.782 177.300 0.171 0.000 1.167 461 P CA 1.984 65.089 63.100 0.008 0.000 0.933 461 P CB 0.128 31.729 31.700 -0.164 0.000 0.793 462 G N -0.814 108.056 108.800 0.115 0.000 2.469 462 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 462 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 462 G C 1.835 176.816 174.900 0.135 0.000 1.150 462 G CA 1.125 46.296 45.100 0.119 0.000 0.763 462 G HN 0.424 nan 8.290 nan 0.000 0.561 463 H N 0.115 119.218 119.070 0.054 0.000 2.299 463 H HA -0.001 4.555 4.556 0.001 0.000 0.302 463 H C 2.581 177.948 175.328 0.065 0.000 1.078 463 H CA 1.441 57.518 56.048 0.048 0.000 1.323 463 H CB -0.232 29.548 29.762 0.030 0.000 1.381 463 H HN 0.225 nan 8.280 nan 0.000 0.498 464 L N 1.515 122.851 121.223 0.188 0.000 2.013 464 L HA -0.184 4.156 4.340 0.001 0.000 0.212 464 L C 2.539 179.450 176.870 0.067 0.000 1.073 464 L CA 1.593 56.516 54.840 0.139 0.000 0.753 464 L CB -0.831 41.378 42.059 0.249 0.000 0.890 464 L HN 0.328 nan 8.230 nan 0.000 0.432 465 I N -0.455 120.188 120.570 0.122 0.000 2.530 465 I HA -0.283 3.888 4.170 0.001 0.000 0.257 465 I C 2.699 178.867 176.117 0.086 0.000 1.179 465 I CA 1.280 62.650 61.300 0.117 0.000 1.440 465 I CB -0.915 37.146 38.000 0.101 0.000 1.087 465 I HN 0.369 nan 8.210 nan 0.000 0.440 466 K N 0.560 120.953 120.400 -0.011 0.000 2.067 466 K HA -0.059 4.262 4.320 0.001 0.000 0.203 466 K C 1.916 178.440 176.600 -0.127 0.000 1.048 466 K CA 0.852 57.099 56.287 -0.066 0.000 0.954 466 K CB -0.575 31.858 32.500 -0.111 0.000 0.737 466 K HN 0.234 nan 8.250 nan 0.000 0.444 467 E N 0.606 120.685 120.200 -0.202 0.000 2.110 467 E HA -0.121 4.230 4.350 0.001 0.000 0.193 467 E C 2.028 178.556 176.600 -0.119 0.000 0.988 467 E CA 0.940 57.234 56.400 -0.177 0.000 0.804 467 E CB -0.308 29.281 29.700 -0.185 0.000 0.745 467 E HN 0.320 nan 8.360 nan 0.000 0.458 468 L N 1.253 122.417 121.223 -0.097 0.000 2.027 468 L HA -0.132 4.208 4.340 0.001 0.000 0.206 468 L C 2.697 179.411 176.870 -0.260 0.000 1.074 468 L CA 2.117 56.879 54.840 -0.130 0.000 0.745 468 L CB -1.302 40.730 42.059 -0.045 0.000 0.898 468 L HN 0.136 nan 8.230 nan 0.000 0.433 469 S N 0.314 115.856 115.700 -0.263 0.000 2.359 469 S HA -0.302 4.168 4.470 0.001 0.000 0.223 469 S C 1.941 176.415 174.600 -0.210 0.000 1.039 469 S CA 2.367 60.375 58.200 -0.320 0.000 1.042 469 S CB -0.599 62.544 63.200 -0.094 0.000 0.915 469 S HN 0.590 nan 8.310 nan 0.000 0.439 470 K N 0.206 120.523 120.400 -0.138 0.000 2.062 470 K HA 0.082 4.402 4.320 0.001 0.000 0.205 470 K C 1.836 178.375 176.600 -0.102 0.000 1.051 470 K CA 1.301 57.526 56.287 -0.103 0.000 0.941 470 K CB -0.732 31.721 32.500 -0.079 0.000 0.719 470 K HN 0.254 nan 8.250 nan 0.000 0.440 471 V N 2.232 122.081 119.914 -0.108 0.000 2.392 471 V HA -0.233 3.888 4.120 0.001 0.000 0.249 471 V C 2.361 178.393 176.094 -0.102 0.000 1.059 471 V CA 1.631 63.877 62.300 -0.091 0.000 1.051 471 V CB -0.459 31.313 31.823 -0.086 0.000 0.658 471 V HN 0.317 nan 8.190 nan 0.000 0.455 472 I N -0.224 120.258 120.570 -0.146 0.000 2.406 472 I HA -0.179 3.991 4.170 0.001 0.000 0.249 472 I C 3.050 179.099 176.117 -0.113 0.000 1.122 472 I CA 1.321 62.533 61.300 -0.146 0.000 1.431 472 I CB -0.596 37.267 38.000 -0.230 0.000 1.087 472 I HN 0.316 nan 8.210 nan 0.000 0.424 473 R N 1.277 121.707 120.500 -0.115 0.000 2.080 473 R HA -0.137 4.204 4.340 0.001 0.000 0.236 473 R C 2.353 178.617 176.300 -0.061 0.000 1.137 473 R CA 1.787 57.839 56.100 -0.081 0.000 0.943 473 R CB -1.646 28.610 30.300 -0.074 0.000 0.846 473 R HN 0.483 nan 8.270 nan 0.000 0.431 474 A N 1.152 123.936 122.820 -0.060 0.000 1.836 474 A HA -0.095 4.226 4.320 0.001 0.000 0.215 474 A C 2.411 179.969 177.584 -0.042 0.000 1.214 474 A CA 1.778 53.787 52.037 -0.046 0.000 0.636 474 A CB -0.743 18.230 19.000 -0.044 0.000 0.847 474 A HN 0.541 nan 8.150 nan 0.000 0.451 475 I N -0.179 120.364 120.570 -0.044 0.000 2.161 475 I HA -0.413 3.758 4.170 0.001 0.000 0.246 475 I C 3.033 179.129 176.117 -0.034 0.000 1.048 475 I CA 2.449 63.727 61.300 -0.037 0.000 1.314 475 I CB -0.912 37.062 38.000 -0.044 0.000 1.014 475 I HN 0.662 nan 8.210 nan 0.000 0.418 476 E N 0.640 120.816 120.200 -0.041 0.000 2.051 476 E HA -0.275 4.075 4.350 0.001 0.000 0.192 476 E C 2.157 178.740 176.600 -0.027 0.000 0.991 476 E CA 2.046 58.425 56.400 -0.034 0.000 0.799 476 E CB -1.220 28.456 29.700 -0.040 0.000 0.748 476 E HN 0.723 nan 8.360 nan 0.000 0.449 477 E N -0.093 120.089 120.200 -0.029 0.000 2.028 477 E HA 0.106 4.456 4.350 0.001 0.000 0.190 477 E C 2.113 178.700 176.600 -0.022 0.000 0.984 477 E CA 1.434 57.819 56.400 -0.025 0.000 0.800 477 E CB -1.088 28.596 29.700 -0.026 0.000 0.758 477 E HN 0.897 nan 8.360 nan 0.000 0.448 478 E N 1.303 121.489 120.200 -0.024 0.000 2.385 478 E HA 0.187 4.537 4.350 0.001 0.000 0.201 478 E C 0.392 176.981 176.600 -0.018 0.000 1.250 478 E CA 0.493 56.879 56.400 -0.022 0.000 1.104 478 E CB -1.034 28.651 29.700 -0.025 0.000 1.174 478 E HN 0.483 nan 8.360 nan 0.000 0.461 479 N N 0.000 118.690 118.700 -0.017 0.000 1.763 479 N HA 0.000 4.740 4.740 0.001 0.000 0.220 479 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 479 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667