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 3nq0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IXXXXXYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.287 176.600 -0.521 0.000 0.988 4 K CA 0.000 56.038 56.287 -0.415 0.000 0.838 4 K CB 0.000 32.246 32.500 -0.424 0.000 1.064 5 Y N 0.298 120.602 120.300 0.007 0.000 2.581 5 Y HA 0.330 4.883 4.550 0.004 0.000 0.271 5 Y C 0.586 176.505 175.900 0.032 0.000 1.100 5 Y CA -0.431 57.679 58.100 0.017 0.000 1.281 5 Y CB 0.612 39.078 38.460 0.010 0.000 1.237 5 Y HN -0.175 nan 8.280 nan 0.000 0.514 6 R N 1.166 121.788 120.500 0.204 0.000 2.340 6 R HA 0.395 4.738 4.340 0.005 0.000 0.300 6 R C -0.949 175.415 176.300 0.107 0.000 1.069 6 R CA -0.408 55.775 56.100 0.139 0.000 0.984 6 R CB 1.649 32.026 30.300 0.127 0.000 1.003 6 R HN -0.081 nan 8.270 nan 0.000 0.459 7 V N 4.785 124.743 119.914 0.073 0.000 2.409 7 V HA 0.380 4.503 4.120 0.005 0.000 0.291 7 V C -0.581 175.533 176.094 0.034 0.000 1.020 7 V CA -0.872 61.460 62.300 0.053 0.000 0.848 7 V CB 1.441 33.303 31.823 0.065 0.000 0.990 7 V HN 0.695 nan 8.190 nan 0.000 0.430 8 R N 5.666 126.163 120.500 -0.004 0.000 2.216 8 R HA 0.454 4.797 4.340 0.005 0.000 0.332 8 R C -0.239 176.194 176.300 0.221 0.000 1.056 8 R CA -0.196 55.931 56.100 0.046 0.000 0.901 8 R CB 0.910 31.144 30.300 -0.109 0.000 1.039 8 R HN 0.676 nan 8.270 nan 0.000 0.456 9 K N 1.483 121.926 120.400 0.072 0.000 2.095 9 K HA 0.164 4.487 4.320 0.005 0.000 0.252 9 K C -0.008 176.260 176.600 -0.553 0.000 0.977 9 K CA -0.971 55.287 56.287 -0.050 0.000 0.900 9 K CB 0.789 33.258 32.500 -0.052 0.000 1.060 9 K HN 0.362 nan 8.250 nan 0.000 0.449 10 N N 1.187 119.415 118.700 -0.788 0.000 2.497 10 N HA -0.041 4.702 4.740 0.005 0.000 0.268 10 N C 0.879 175.961 175.510 -0.712 0.000 1.171 10 N CA 0.182 52.451 53.050 -1.302 0.000 0.948 10 N CB 1.139 39.035 38.487 -0.984 0.000 1.069 10 N HN 0.305 nan 8.380 nan 0.000 0.460 11 V N 4.605 124.149 119.914 -0.617 0.000 2.546 11 V HA -0.228 3.894 4.120 0.005 0.000 0.254 11 V C 2.095 177.936 176.094 -0.421 0.000 1.076 11 V CA 1.405 63.424 62.300 -0.467 0.000 1.087 11 V CB -0.377 31.235 31.823 -0.352 0.000 0.674 11 V HN 0.658 nan 8.190 nan 0.000 0.470 12 L N -1.187 119.820 121.223 -0.359 0.000 2.492 12 L HA -0.004 4.339 4.340 0.005 0.000 0.223 12 L C 1.854 178.693 176.870 -0.052 0.000 1.132 12 L CA 0.953 55.663 54.840 -0.218 0.000 0.850 12 L CB -0.511 41.444 42.059 -0.173 0.000 0.966 12 L HN 0.489 nan 8.230 nan 0.000 0.454 13 H N -0.956 117.992 119.070 -0.203 0.000 2.586 13 H HA 0.249 4.808 4.556 0.005 0.000 0.273 13 H C 0.442 175.677 175.328 -0.154 0.000 0.997 13 H CA -0.637 55.322 56.048 -0.149 0.000 1.177 13 H CB 0.656 30.344 29.762 -0.123 0.000 1.471 13 H HN 0.170 nan 8.280 nan 0.000 0.538 14 L N 2.142 123.302 121.223 -0.105 0.000 2.397 14 L HA 0.081 4.424 4.340 0.005 0.000 0.271 14 L C 1.232 178.034 176.870 -0.113 0.000 1.148 14 L CA -0.412 54.343 54.840 -0.141 0.000 0.825 14 L CB 0.987 42.881 42.059 -0.275 0.000 1.117 14 L HN 0.247 nan 8.230 nan 0.000 0.456 15 T N -2.377 112.135 114.554 -0.070 0.000 2.771 15 T HA 0.101 4.453 4.350 0.005 0.000 0.290 15 T C 0.618 175.289 174.700 -0.048 0.000 1.005 15 T CA -0.592 61.479 62.100 -0.048 0.000 0.944 15 T CB 0.831 69.684 68.868 -0.023 0.000 1.147 15 T HN 0.508 nan 8.240 nan 0.000 0.534 16 D N -0.105 120.281 120.400 -0.024 0.000 2.162 16 D HA 0.006 4.649 4.640 0.005 0.000 0.203 16 D C 2.262 178.575 176.300 0.022 0.000 0.967 16 D CA 1.541 55.538 54.000 -0.005 0.000 0.840 16 D CB -0.768 40.033 40.800 0.002 0.000 0.972 16 D HN 0.745 nan 8.370 nan 0.000 0.482 17 T N -0.163 114.403 114.554 0.021 0.000 2.857 17 T HA -0.102 4.251 4.350 0.005 0.000 0.266 17 T C 1.613 176.348 174.700 0.058 0.000 1.048 17 T CA 1.072 63.194 62.100 0.036 0.000 1.139 17 T CB -0.061 68.822 68.868 0.025 0.000 0.874 17 T HN 0.091 nan 8.240 nan 0.000 0.455 18 E N 0.439 120.666 120.200 0.045 0.000 2.153 18 E HA -0.093 4.260 4.350 0.005 0.000 0.194 18 E C 2.378 179.064 176.600 0.144 0.000 0.988 18 E CA 0.944 57.387 56.400 0.071 0.000 0.811 18 E CB 0.038 29.751 29.700 0.023 0.000 0.746 18 E HN 0.554 nan 8.360 nan 0.000 0.466 19 K N 0.344 120.815 120.400 0.119 0.000 2.167 19 K HA -0.031 4.292 4.320 0.005 0.000 0.203 19 K C 2.185 179.006 176.600 0.369 0.000 1.052 19 K CA 0.367 56.824 56.287 0.283 0.000 0.956 19 K CB -0.014 32.530 32.500 0.075 0.000 0.735 19 K HN -0.050 nan 8.250 nan 0.000 0.451 20 R N 1.223 121.843 120.500 0.200 0.000 2.075 20 R HA -0.128 4.215 4.340 0.005 0.000 0.232 20 R C 1.542 177.918 176.300 0.126 0.000 1.126 20 R CA 1.664 57.846 56.100 0.138 0.000 0.963 20 R CB 0.042 30.389 30.300 0.078 0.000 0.858 20 R HN 0.113 nan 8.270 nan 0.000 0.435 21 D N -0.280 120.203 120.400 0.137 0.000 2.097 21 D HA -0.184 4.459 4.640 0.005 0.000 0.195 21 D C 1.494 177.878 176.300 0.139 0.000 0.989 21 D CA 0.991 55.058 54.000 0.112 0.000 0.827 21 D CB -0.310 40.552 40.800 0.103 0.000 0.966 21 D HN 0.119 nan 8.370 nan 0.000 0.456 22 F N 1.528 121.542 119.950 0.108 0.000 2.069 22 F HA -0.239 4.291 4.527 0.005 0.000 0.298 22 F C 2.264 178.124 175.800 0.100 0.000 1.113 22 F CA 1.133 59.207 58.000 0.124 0.000 1.214 22 F CB -0.606 38.541 39.000 0.245 0.000 0.978 22 F HN -0.204 nan 8.300 nan 0.000 0.474 23 V N 0.599 120.553 119.914 0.066 0.000 2.282 23 V HA -0.358 3.765 4.120 0.005 0.000 0.249 23 V C 2.605 178.628 176.094 -0.117 0.000 1.057 23 V CA 2.421 64.684 62.300 -0.063 0.000 1.032 23 V CB -0.689 31.124 31.823 -0.018 0.000 0.645 23 V HN 0.276 nan 8.190 nan 0.000 0.447 24 R N 0.044 120.508 120.500 -0.060 0.000 2.096 24 R HA -0.169 4.174 4.340 0.005 0.000 0.240 24 R C 2.374 178.632 176.300 -0.070 0.000 1.139 24 R CA 2.495 58.563 56.100 -0.053 0.000 0.952 24 R CB -1.074 29.215 30.300 -0.017 0.000 0.854 24 R HN 0.585 nan 8.270 nan 0.000 0.436 25 T N -0.352 114.136 114.554 -0.110 0.000 2.746 25 T HA -0.105 4.247 4.350 0.005 0.000 0.267 25 T C 1.813 176.413 174.700 -0.167 0.000 1.039 25 T CA 1.479 63.494 62.100 -0.141 0.000 1.142 25 T CB -0.256 68.507 68.868 -0.174 0.000 0.866 25 T HN 0.009 nan 8.240 nan 0.000 0.444 26 V N 1.610 121.375 119.914 -0.249 0.000 2.343 26 V HA -0.096 4.027 4.120 0.005 0.000 0.247 26 V C 2.458 178.622 176.094 0.117 0.000 1.051 26 V CA 1.396 63.636 62.300 -0.100 0.000 1.036 26 V CB -0.695 31.021 31.823 -0.179 0.000 0.654 26 V HN 0.458 nan 8.190 nan 0.000 0.451 27 L N -0.670 120.618 121.223 0.108 0.000 2.191 27 L HA -0.146 4.197 4.340 0.005 0.000 0.212 27 L C 2.378 179.310 176.870 0.105 0.000 1.103 27 L CA 0.963 55.913 54.840 0.184 0.000 0.769 27 L CB -0.488 41.609 42.059 0.063 0.000 0.908 27 L HN 0.275 nan 8.230 nan 0.000 0.438 28 I N -0.689 119.906 120.570 0.042 0.000 2.286 28 I HA -0.214 3.959 4.170 0.005 0.000 0.245 28 I C 2.423 178.565 176.117 0.043 0.000 1.104 28 I CA 1.190 62.504 61.300 0.023 0.000 1.397 28 I CB -0.701 37.294 38.000 -0.008 0.000 1.072 28 I HN 0.217 nan 8.210 nan 0.000 0.417 29 L N 0.954 122.216 121.223 0.066 0.000 2.017 29 L HA -0.202 4.141 4.340 0.005 0.000 0.208 29 L C 2.546 179.522 176.870 0.176 0.000 1.073 29 L CA 1.768 56.684 54.840 0.127 0.000 0.745 29 L CB -1.068 41.102 42.059 0.185 0.000 0.894 29 L HN 0.132 nan 8.230 nan 0.000 0.432 30 K N -0.406 120.089 120.400 0.157 0.000 2.032 30 K HA -0.207 4.115 4.320 0.005 0.000 0.209 30 K C 2.162 178.756 176.600 -0.010 0.000 1.048 30 K CA 1.388 57.677 56.287 0.003 0.000 0.927 30 K CB -0.288 32.064 32.500 -0.247 0.000 0.712 30 K HN 0.149 nan 8.250 nan 0.000 0.441 31 E N 1.017 121.227 120.200 0.016 0.000 2.070 31 E HA -0.215 4.138 4.350 0.005 0.000 0.197 31 E C 1.774 178.378 176.600 0.007 0.000 1.004 31 E CA 1.559 57.961 56.400 0.004 0.000 0.805 31 E CB -0.022 29.687 29.700 0.016 0.000 0.744 31 E HN 0.345 nan 8.360 nan 0.000 0.451 32 K N -1.387 119.027 120.400 0.024 0.000 2.211 32 K HA -0.091 4.232 4.320 0.005 0.000 0.203 32 K C 1.361 177.972 176.600 0.019 0.000 1.050 32 K CA 0.840 57.139 56.287 0.020 0.000 0.945 32 K CB 0.040 32.556 32.500 0.027 0.000 0.732 32 K HN 0.345 nan 8.250 nan 0.000 0.451 33 G N 0.469 109.290 108.800 0.035 0.000 2.179 33 G HA2 -0.231 3.731 3.960 0.005 0.000 0.220 33 G HA3 -0.231 3.731 3.960 0.005 0.000 0.220 33 G C 0.813 175.740 174.900 0.045 0.000 0.990 33 G CA 0.090 45.204 45.100 0.025 0.000 0.646 33 G HN 0.204 nan 8.290 nan 0.000 0.517 34 I N -0.514 120.110 120.570 0.091 0.000 2.406 34 I HA 0.002 4.175 4.170 0.005 0.000 0.249 34 I C 2.229 178.500 176.117 0.258 0.000 1.122 34 I CA 1.244 62.614 61.300 0.115 0.000 1.431 34 I CB -0.294 37.787 38.000 0.136 0.000 1.087 34 I HN 0.273 nan 8.210 nan 0.000 0.424 35 Y N 2.056 122.485 120.300 0.215 0.000 2.151 35 Y HA -0.356 4.196 4.550 0.004 0.000 0.284 35 Y C 2.253 178.331 175.900 0.297 0.000 1.166 35 Y CA 1.880 60.190 58.100 0.350 0.000 1.163 35 Y CB -0.242 38.365 38.460 0.245 0.000 0.974 35 Y HN 0.227 nan 8.280 nan 0.000 0.511 36 D N -0.277 120.298 120.400 0.292 0.000 2.221 36 D HA -0.191 4.452 4.640 0.005 0.000 0.204 36 D C 2.106 178.405 176.300 -0.001 0.000 0.982 36 D CA 1.315 55.399 54.000 0.141 0.000 0.857 36 D CB -0.187 40.645 40.800 0.054 0.000 0.934 36 D HN 0.495 nan 8.370 nan 0.000 0.475 37 R N -0.251 120.163 120.500 -0.143 0.000 2.096 37 R HA -0.151 4.191 4.340 0.005 0.000 0.235 37 R C 2.313 178.337 176.300 -0.460 0.000 1.127 37 R CA 0.973 56.764 56.100 -0.516 0.000 0.968 37 R CB -0.377 29.428 30.300 -0.826 0.000 0.861 37 R HN 0.304 nan 8.270 nan 0.000 0.440 38 Y N 0.879 121.186 120.300 0.012 0.000 2.163 38 Y HA -0.135 4.418 4.550 0.006 0.000 0.288 38 Y C 2.241 178.376 175.900 0.392 0.000 1.136 38 Y CA 1.188 59.479 58.100 0.319 0.000 1.147 38 Y CB -0.327 38.204 38.460 0.118 0.000 0.987 38 Y HN -0.044 nan 8.280 nan 0.000 0.509 39 I N -0.474 120.280 120.570 0.306 0.000 2.264 39 I HA -0.345 3.828 4.170 0.005 0.000 0.248 39 I C 2.532 178.784 176.117 0.224 0.000 1.111 39 I CA 1.203 62.643 61.300 0.233 0.000 1.382 39 I CB -0.670 37.441 38.000 0.186 0.000 1.060 39 I HN 0.206 nan 8.210 nan 0.000 0.418 40 A N 0.548 123.457 122.820 0.149 0.000 1.873 40 A HA -0.186 4.137 4.320 0.005 0.000 0.215 40 A C 2.097 179.820 177.584 0.231 0.000 1.186 40 A CA 1.011 53.112 52.037 0.106 0.000 0.616 40 A CB -0.903 18.073 19.000 -0.040 0.000 0.823 40 A HN 0.477 nan 8.150 nan 0.000 0.442 41 W N -0.023 121.363 121.300 0.143 0.000 2.318 41 W HA -0.177 4.485 4.660 0.003 0.000 0.313 41 W C 2.422 179.083 176.519 0.238 0.000 1.221 41 W CA 1.481 58.898 57.345 0.120 0.000 1.266 41 W CB -1.231 28.345 29.460 0.195 0.000 1.150 41 W HN 0.646 nan 8.180 nan 0.000 0.496 42 H N -0.560 118.812 119.070 0.504 0.000 2.357 42 H HA -0.096 4.463 4.556 0.005 0.000 0.301 42 H C 2.206 177.575 175.328 0.069 0.000 1.082 42 H CA 2.084 58.252 56.048 0.199 0.000 1.342 42 H CB -0.493 29.271 29.762 0.003 0.000 1.389 42 H HN 0.108 nan 8.280 nan 0.000 0.511 43 G N 0.246 109.165 108.800 0.199 0.000 2.433 43 G HA2 -0.234 3.729 3.960 0.005 0.000 0.216 43 G HA3 -0.234 3.729 3.960 0.005 0.000 0.216 43 G C 1.986 176.929 174.900 0.073 0.000 1.186 43 G CA 1.240 46.403 45.100 0.105 0.000 0.779 43 G HN 0.539 nan 8.290 nan 0.000 0.543 44 A N 1.262 124.166 122.820 0.140 0.000 1.917 44 A HA 0.119 4.441 4.320 0.005 0.000 0.219 44 A C 2.813 180.537 177.584 0.232 0.000 1.182 44 A CA 2.545 54.700 52.037 0.197 0.000 0.633 44 A CB -0.845 18.301 19.000 0.244 0.000 0.819 44 A HN 0.887 nan 8.150 nan 0.000 0.448 45 A N -0.628 122.257 122.820 0.109 0.000 1.933 45 A HA 0.117 4.439 4.320 0.005 0.000 0.218 45 A C 2.357 179.893 177.584 -0.079 0.000 1.175 45 A CA 1.815 53.864 52.037 0.019 0.000 0.628 45 A CB -1.343 17.432 19.000 -0.376 0.000 0.814 45 A HN 0.867 nan 8.150 nan 0.000 0.444 46 G N -0.848 107.869 108.800 -0.139 0.000 2.625 46 G HA2 -0.107 3.856 3.960 0.005 0.000 0.214 46 G HA3 -0.107 3.856 3.960 0.005 0.000 0.214 46 G C 1.288 176.082 174.900 -0.177 0.000 1.132 46 G CA 0.837 45.858 45.100 -0.132 0.000 0.782 46 G HN 0.590 nan 8.290 nan 0.000 0.538 47 K N -0.687 119.633 120.400 -0.132 0.000 2.399 47 K HA 0.234 4.557 4.320 0.005 0.000 0.204 47 K C -0.688 175.746 176.600 -0.277 0.000 1.023 47 K CA -0.552 55.628 56.287 -0.178 0.000 1.127 47 K CB 0.467 32.954 32.500 -0.021 0.000 0.856 47 K HN 0.228 nan 8.250 nan 0.000 0.514 48 F N 2.769 122.439 119.950 -0.467 0.000 2.311 48 F HA 0.229 4.758 4.527 0.004 0.000 0.371 48 F C -0.336 175.210 175.800 -0.424 0.000 1.083 48 F CA -0.894 56.839 58.000 -0.444 0.000 1.113 48 F CB 0.294 38.995 39.000 -0.500 0.000 1.349 48 F HN 0.051 nan 8.300 nan 0.000 0.470 49 H N 2.908 121.759 119.070 -0.364 0.000 2.548 49 H HA 0.267 4.825 4.556 0.005 0.000 0.331 49 H C 0.135 175.306 175.328 -0.263 0.000 1.093 49 H CA -0.120 55.793 56.048 -0.225 0.000 1.367 49 H CB 1.406 31.070 29.762 -0.163 0.000 1.455 49 H HN 0.497 nan 8.280 nan 0.000 0.519 50 T N 2.040 116.617 114.554 0.039 0.000 3.154 50 T HA 0.317 4.670 4.350 0.005 0.000 0.381 50 T C -2.731 172.013 174.700 0.074 0.000 1.368 50 T CA -1.742 60.391 62.100 0.056 0.000 1.155 50 T CB 1.435 70.376 68.868 0.121 0.000 1.120 50 T HN 0.360 nan 8.240 nan 0.000 0.570 51 P HA 0.531 nan 4.420 nan 0.000 0.289 51 P C -2.986 174.299 177.300 -0.026 0.000 1.300 51 P CA -2.421 60.680 63.100 0.002 0.000 0.828 51 P CB 0.310 32.019 31.700 0.015 0.000 1.235 52 P HA 0.093 nan 4.420 nan 0.000 0.265 52 P C 0.934 178.189 177.300 -0.075 0.000 1.193 52 P CA 1.700 64.760 63.100 -0.067 0.000 0.765 52 P CB -0.347 31.298 31.700 -0.092 0.000 0.823 53 G N 1.561 110.286 108.800 -0.126 0.000 2.213 53 G HA2 -0.221 3.742 3.960 0.005 0.000 0.236 53 G HA3 -0.221 3.742 3.960 0.005 0.000 0.236 53 G C 0.462 175.274 174.900 -0.148 0.000 0.991 53 G CA 0.289 45.310 45.100 -0.132 0.000 0.629 53 G HN 0.774 nan 8.290 nan 0.000 0.517 54 S N -0.655 114.959 115.700 -0.143 0.000 2.694 54 S HA 0.653 5.126 4.470 0.005 0.000 0.278 54 S C 0.547 175.037 174.600 -0.182 0.000 1.152 54 S CA 0.385 58.517 58.200 -0.112 0.000 1.010 54 S CB 1.799 64.980 63.200 -0.031 0.000 1.104 54 S HN -0.085 nan 8.310 nan 0.000 0.547 55 D N 0.093 120.427 120.400 -0.110 0.000 2.350 55 D HA 0.188 4.831 4.640 0.005 0.000 0.213 55 D C 0.306 176.601 176.300 -0.007 0.000 1.031 55 D CA 0.217 54.153 54.000 -0.108 0.000 0.861 55 D CB 0.142 40.866 40.800 -0.126 0.000 0.926 55 D HN 0.445 nan 8.370 nan 0.000 0.520 56 R N 1.270 121.807 120.500 0.062 0.000 2.500 56 R HA 0.413 4.756 4.340 0.005 0.000 0.277 56 R C 0.521 176.971 176.300 0.250 0.000 1.026 56 R CA -0.471 55.703 56.100 0.124 0.000 1.058 56 R CB 0.904 31.267 30.300 0.105 0.000 1.078 56 R HN 0.047 nan 8.270 nan 0.000 0.509 57 N N -0.281 118.508 118.700 0.149 0.000 2.455 57 N HA 0.203 4.945 4.740 0.005 0.000 0.278 57 N C 0.123 175.660 175.510 0.046 0.000 1.291 57 N CA -0.632 52.437 53.050 0.032 0.000 0.780 57 N CB 1.888 40.322 38.487 -0.089 0.000 1.520 57 N HN 0.462 nan 8.380 nan 0.000 0.486 58 A N 0.334 123.208 122.820 0.089 0.000 2.042 58 A HA -0.076 4.247 4.320 0.005 0.000 0.222 58 A C 1.641 179.107 177.584 -0.198 0.000 1.167 58 A CA 2.442 54.529 52.037 0.083 0.000 0.649 58 A CB -0.719 18.393 19.000 0.188 0.000 0.809 58 A HN 0.864 nan 8.150 nan 0.000 0.457 59 A N -2.549 119.957 122.820 -0.523 0.000 2.508 59 A HA 0.516 4.839 4.320 0.005 0.000 0.250 59 A C 0.317 177.433 177.584 -0.780 0.000 1.208 59 A CA 0.011 51.406 52.037 -1.070 0.000 0.960 59 A CB 0.283 17.784 19.000 -2.498 0.000 1.099 59 A HN 0.581 nan 8.150 nan 0.000 0.542 60 H N -2.989 116.054 119.070 -0.043 0.000 2.977 60 H HA 0.573 5.132 4.556 0.004 0.000 0.350 60 H C 0.115 175.473 175.328 0.050 0.000 1.238 60 H CA -0.847 55.245 56.048 0.074 0.000 1.124 60 H CB 0.671 30.458 29.762 0.041 0.000 1.866 60 H HN 0.078 nan 8.280 nan 0.000 0.550 61 M N -0.238 119.466 119.600 0.174 0.000 2.503 61 M HA -0.249 4.234 4.480 0.005 0.000 0.199 61 M C -0.290 176.030 176.300 0.033 0.000 0.466 61 M CA 1.028 56.343 55.300 0.025 0.000 0.510 61 M CB -1.598 30.952 32.600 -0.084 0.000 1.858 61 M HN 0.459 nan 8.290 nan 0.000 0.799 62 S N -2.064 113.705 115.700 0.114 0.000 2.661 62 S HA 0.547 5.019 4.470 0.005 0.000 0.268 62 S C 0.764 175.501 174.600 0.228 0.000 1.162 62 S CA -0.094 58.204 58.200 0.163 0.000 0.817 62 S CB 1.437 64.735 63.200 0.162 0.000 1.141 62 S HN 0.254 nan 8.310 nan 0.000 0.477 63 S N 1.411 117.275 115.700 0.274 0.000 2.374 63 S HA -0.113 4.359 4.470 0.005 0.000 0.227 63 S C 1.875 176.756 174.600 0.468 0.000 1.037 63 S CA 1.481 59.895 58.200 0.356 0.000 1.024 63 S CB -0.717 62.625 63.200 0.237 0.000 0.861 63 S HN 0.946 nan 8.310 nan 0.000 0.456 64 A N 0.982 124.033 122.820 0.385 0.000 2.248 64 A HA 0.062 4.385 4.320 0.005 0.000 0.210 64 A C 1.564 179.331 177.584 0.306 0.000 1.174 64 A CA 0.512 52.759 52.037 0.349 0.000 0.750 64 A CB -0.947 18.212 19.000 0.265 0.000 0.780 64 A HN 0.472 nan 8.150 nan 0.000 0.478 65 F N 0.755 120.786 119.950 0.136 0.000 2.065 65 F HA -0.245 4.284 4.527 0.004 0.000 0.298 65 F C 1.707 177.632 175.800 0.209 0.000 1.112 65 F CA 2.099 60.148 58.000 0.080 0.000 1.212 65 F CB -0.469 38.516 39.000 -0.024 0.000 0.975 65 F HN 0.212 nan 8.300 nan 0.000 0.476 66 L N 0.849 121.838 121.223 -0.390 0.000 2.007 66 L HA -0.098 4.245 4.340 0.005 0.000 0.205 66 L C -0.179 176.666 176.870 -0.042 0.000 1.073 66 L CA 1.361 55.856 54.840 -0.574 0.000 0.744 66 L CB -2.443 38.952 42.059 -1.108 0.000 0.898 66 L HN 0.112 nan 8.230 nan 0.000 0.435 67 P HA -0.257 nan 4.420 nan 0.000 0.216 67 P C 1.416 178.896 177.300 0.300 0.000 1.150 67 P CA 1.673 64.972 63.100 0.331 0.000 0.837 67 P CB -0.163 31.639 31.700 0.170 0.000 0.786 68 W N 0.657 122.014 121.300 0.094 0.000 2.358 68 W HA -0.185 4.477 4.660 0.004 0.000 0.303 68 W C 2.296 178.876 176.519 0.101 0.000 1.208 68 W CA 1.571 58.981 57.345 0.108 0.000 1.274 68 W CB -0.684 28.753 29.460 -0.039 0.000 1.138 68 W HN 0.049 nan 8.180 nan 0.000 0.515 69 H N -1.012 118.383 119.070 0.542 0.000 2.470 69 H HA -0.001 4.558 4.556 0.005 0.000 0.289 69 H C 2.155 177.713 175.328 0.384 0.000 1.033 69 H CA 1.764 58.098 56.048 0.476 0.000 1.331 69 H CB -0.224 29.642 29.762 0.172 0.000 1.414 69 H HN 0.119 nan 8.280 nan 0.000 0.545 70 R N 0.857 121.619 120.500 0.437 0.000 2.066 70 R HA -0.159 4.184 4.340 0.005 0.000 0.232 70 R C 2.071 178.503 176.300 0.221 0.000 1.131 70 R CA 1.665 58.001 56.100 0.393 0.000 0.955 70 R CB 0.086 30.674 30.300 0.479 0.000 0.851 70 R HN 0.214 nan 8.270 nan 0.000 0.432 71 E N 0.083 120.322 120.200 0.065 0.000 2.038 71 E HA -0.263 4.090 4.350 0.005 0.000 0.195 71 E C 1.744 178.161 176.600 -0.305 0.000 1.000 71 E CA 1.776 58.037 56.400 -0.232 0.000 0.803 71 E CB -0.739 28.668 29.700 -0.489 0.000 0.750 71 E HN 0.473 nan 8.360 nan 0.000 0.448 72 Y N 0.757 120.817 120.300 -0.400 0.000 2.102 72 Y HA -0.243 4.310 4.550 0.004 0.000 0.280 72 Y C 2.021 178.045 175.900 0.208 0.000 1.178 72 Y CA 2.308 60.342 58.100 -0.111 0.000 1.146 72 Y CB -0.356 38.169 38.460 0.109 0.000 0.968 72 Y HN 0.107 nan 8.280 nan 0.000 0.504 73 L N -1.037 120.395 121.223 0.348 0.000 2.141 73 L HA -0.173 4.170 4.340 0.005 0.000 0.209 73 L C 2.378 179.336 176.870 0.146 0.000 1.094 73 L CA 0.850 55.878 54.840 0.314 0.000 0.763 73 L CB -0.673 41.607 42.059 0.368 0.000 0.908 73 L HN 0.311 nan 8.230 nan 0.000 0.437 74 L N 0.196 121.461 121.223 0.069 0.000 2.046 74 L HA -0.198 4.145 4.340 0.005 0.000 0.208 74 L C 2.721 179.589 176.870 -0.003 0.000 1.077 74 L CA 1.749 56.597 54.840 0.013 0.000 0.747 74 L CB -0.417 41.655 42.059 0.020 0.000 0.896 74 L HN 0.087 nan 8.230 nan 0.000 0.432 75 R N -1.714 118.778 120.500 -0.013 0.000 2.066 75 R HA -0.158 4.185 4.340 0.005 0.000 0.232 75 R C 2.240 178.636 176.300 0.160 0.000 1.131 75 R CA 1.645 57.786 56.100 0.068 0.000 0.955 75 R CB -0.795 29.546 30.300 0.069 0.000 0.851 75 R HN 0.335 nan 8.270 nan 0.000 0.432 76 F N 2.264 122.129 119.950 -0.143 0.000 2.091 76 F HA -0.266 4.264 4.527 0.004 0.000 0.299 76 F C 2.330 177.974 175.800 -0.260 0.000 1.103 76 F CA 1.965 59.623 58.000 -0.568 0.000 1.228 76 F CB -0.313 38.197 39.000 -0.817 0.000 0.984 76 F HN 0.044 nan 8.300 nan 0.000 0.477 77 E N -0.046 120.086 120.200 -0.114 0.000 2.058 77 E HA -0.265 4.088 4.350 0.005 0.000 0.194 77 E C 2.446 178.953 176.600 -0.155 0.000 0.997 77 E CA 1.561 57.872 56.400 -0.149 0.000 0.801 77 E CB -0.173 29.492 29.700 -0.059 0.000 0.746 77 E HN 0.408 nan 8.360 nan 0.000 0.450 78 R N 0.376 120.826 120.500 -0.083 0.000 2.103 78 R HA -0.158 4.185 4.340 0.005 0.000 0.242 78 R C 2.085 178.339 176.300 -0.077 0.000 1.142 78 R CA 1.617 57.685 56.100 -0.053 0.000 0.960 78 R CB -0.232 30.059 30.300 -0.015 0.000 0.858 78 R HN 0.265 nan 8.270 nan 0.000 0.439 79 D N 0.561 120.903 120.400 -0.098 0.000 2.178 79 D HA -0.120 4.523 4.640 0.005 0.000 0.201 79 D C 1.935 178.121 176.300 -0.189 0.000 0.980 79 D CA 0.957 54.896 54.000 -0.101 0.000 0.842 79 D CB -0.026 40.749 40.800 -0.041 0.000 0.948 79 D HN 0.205 nan 8.370 nan 0.000 0.472 80 L N 0.087 121.122 121.223 -0.313 0.000 2.005 80 L HA -0.191 4.152 4.340 0.005 0.000 0.207 80 L C 2.553 179.339 176.870 -0.140 0.000 1.072 80 L CA 0.943 55.612 54.840 -0.285 0.000 0.744 80 L CB -0.419 41.439 42.059 -0.335 0.000 0.895 80 L HN -0.045 nan 8.230 nan 0.000 0.433 81 Q N 0.144 119.882 119.800 -0.104 0.000 2.133 81 Q HA -0.213 4.130 4.340 0.005 0.000 0.208 81 Q C 2.317 178.290 176.000 -0.046 0.000 0.991 81 Q CA 2.231 58.002 55.803 -0.053 0.000 0.867 81 Q CB -0.193 28.523 28.738 -0.036 0.000 0.911 81 Q HN 0.387 nan 8.270 nan 0.000 0.417 82 S N -0.344 115.324 115.700 -0.052 0.000 2.383 82 S HA -0.137 4.336 4.470 0.005 0.000 0.229 82 S C 1.620 176.198 174.600 -0.037 0.000 1.030 82 S CA 1.131 59.309 58.200 -0.037 0.000 1.002 82 S CB -0.171 63.009 63.200 -0.033 0.000 0.829 82 S HN 0.327 nan 8.310 nan 0.000 0.467 83 I N 0.889 121.428 120.570 -0.052 0.000 2.400 83 I HA 0.109 4.282 4.170 0.005 0.000 0.248 83 I C 0.830 176.927 176.117 -0.033 0.000 1.109 83 I CA 0.887 62.161 61.300 -0.044 0.000 1.425 83 I CB -0.832 37.131 38.000 -0.061 0.000 1.094 83 I HN 0.299 nan 8.210 nan 0.000 0.425 84 N N 1.545 120.225 118.700 -0.034 0.000 2.599 84 N HA 0.189 4.932 4.740 0.005 0.000 0.283 84 N C -2.260 173.243 175.510 -0.012 0.000 1.160 84 N CA -0.925 52.115 53.050 -0.017 0.000 0.869 84 N CB 2.058 40.539 38.487 -0.010 0.000 1.448 84 N HN -0.230 nan 8.380 nan 0.000 0.535 85 P HA -0.100 nan 4.420 nan 0.000 0.236 85 P C 0.175 177.479 177.300 0.007 0.000 1.172 85 P CA 0.896 63.992 63.100 -0.005 0.000 0.759 85 P CB 0.437 32.132 31.700 -0.008 0.000 0.843 86 E N -0.275 119.933 120.200 0.014 0.000 2.250 86 E HA 0.051 4.404 4.350 0.005 0.000 0.192 86 E C 0.620 177.246 176.600 0.042 0.000 0.986 86 E CA 0.276 56.692 56.400 0.026 0.000 0.849 86 E CB 0.129 29.845 29.700 0.026 0.000 0.797 86 E HN 0.159 nan 8.360 nan 0.000 0.482 87 V N 3.094 123.037 119.914 0.048 0.000 2.508 87 V HA 0.089 4.212 4.120 0.005 0.000 0.281 87 V C 0.715 176.855 176.094 0.077 0.000 1.041 87 V CA 0.057 62.410 62.300 0.088 0.000 1.016 87 V CB 0.744 32.625 31.823 0.097 0.000 0.984 87 V HN 0.199 nan 8.190 nan 0.000 0.478 88 T N 2.769 117.380 114.554 0.095 0.000 2.910 88 T HA 0.636 4.988 4.350 0.005 0.000 0.287 88 T C -0.507 174.254 174.700 0.102 0.000 1.050 88 T CA -0.863 61.273 62.100 0.060 0.000 1.011 88 T CB 1.614 70.499 68.868 0.028 0.000 1.195 88 T HN 0.412 nan 8.240 nan 0.000 0.540 89 L N 2.378 123.643 121.223 0.070 0.000 2.278 89 L HA 0.415 4.757 4.340 0.005 0.000 0.287 89 L C -2.350 174.554 176.870 0.056 0.000 1.072 89 L CA -2.265 52.651 54.840 0.128 0.000 0.819 89 L CB 1.333 43.504 42.059 0.187 0.000 1.176 89 L HN 0.560 nan 8.230 nan 0.000 0.435 90 P HA 0.196 nan 4.420 nan 0.000 0.277 90 P C -1.788 175.557 177.300 0.076 0.000 1.271 90 P CA 0.040 63.074 63.100 -0.110 0.000 0.795 90 P CB 0.562 32.076 31.700 -0.309 0.000 1.101 91 Y N -2.395 117.928 120.300 0.040 0.000 2.477 91 Y HA 0.638 5.191 4.550 0.004 0.000 0.347 91 Y C -1.614 174.315 175.900 0.047 0.000 0.981 91 Y CA -1.595 56.544 58.100 0.066 0.000 1.033 91 Y CB 0.821 39.303 38.460 0.036 0.000 1.245 91 Y HN 0.362 nan 8.280 nan 0.000 0.455 92 W N 5.371 126.688 121.300 0.027 0.000 2.311 92 W HA 0.432 5.094 4.660 0.004 0.000 0.317 92 W C -0.537 175.815 176.519 -0.277 0.000 1.065 92 W CA -1.515 55.778 57.345 -0.087 0.000 1.364 92 W CB 1.007 30.504 29.460 0.061 0.000 1.233 92 W HN 0.849 nan 8.180 nan 0.000 0.409 93 E N 7.044 127.152 120.200 -0.153 0.000 1.775 93 E HA -0.027 4.326 4.350 0.005 0.000 0.266 93 E C 1.038 177.265 176.600 -0.620 0.000 1.191 93 E CA -0.248 55.876 56.400 -0.461 0.000 1.048 93 E CB -0.136 29.471 29.700 -0.156 0.000 1.081 93 E HN 0.689 nan 8.360 nan 0.000 0.434 94 W N 4.052 124.880 121.300 -0.786 0.000 2.465 94 W HA -0.141 4.522 4.660 0.004 0.000 0.268 94 W C 1.257 177.474 176.519 -0.503 0.000 1.242 94 W CA 0.527 57.289 57.345 -0.970 0.000 1.248 94 W CB -0.414 28.178 29.460 -1.445 0.000 1.118 94 W HN 0.466 nan 8.180 nan 0.000 0.587 95 E N 2.115 122.234 120.200 -0.135 0.000 2.268 95 E HA -0.194 4.159 4.350 0.005 0.000 0.195 95 E C 1.789 178.340 176.600 -0.082 0.000 0.995 95 E CA 2.086 58.454 56.400 -0.052 0.000 0.836 95 E CB -1.108 28.548 29.700 -0.073 0.000 0.763 95 E HN 0.318 nan 8.360 nan 0.000 0.491 96 T N -1.282 113.207 114.554 -0.108 0.000 3.014 96 T HA -0.032 4.321 4.350 0.005 0.000 0.263 96 T C 1.178 175.867 174.700 -0.019 0.000 1.078 96 T CA 0.911 62.976 62.100 -0.057 0.000 1.135 96 T CB -0.076 68.757 68.868 -0.057 0.000 0.895 96 T HN -0.084 nan 8.240 nan 0.000 0.480 97 D N 1.893 122.288 120.400 -0.008 0.000 2.317 97 D HA 0.258 4.900 4.640 0.005 0.000 0.211 97 D C 2.187 178.481 176.300 -0.009 0.000 0.966 97 D CA 0.843 54.877 54.000 0.056 0.000 0.876 97 D CB -0.418 40.499 40.800 0.194 0.000 0.927 97 D HN 0.574 nan 8.370 nan 0.000 0.519 98 A N 0.335 123.112 122.820 -0.071 0.000 2.121 98 A HA -0.157 4.166 4.320 0.005 0.000 0.218 98 A C 1.920 179.480 177.584 -0.040 0.000 1.154 98 A CA 0.928 52.904 52.037 -0.102 0.000 0.679 98 A CB -0.271 18.660 19.000 -0.115 0.000 0.795 98 A HN 0.205 nan 8.150 nan 0.000 0.458 99 Q N -0.904 118.887 119.800 -0.014 0.000 2.302 99 Q HA 0.165 4.508 4.340 0.005 0.000 0.202 99 Q C 0.341 176.356 176.000 0.026 0.000 0.936 99 Q CA -0.033 55.773 55.803 0.004 0.000 0.886 99 Q CB -0.089 28.652 28.738 0.004 0.000 0.986 99 Q HN 0.642 nan 8.270 nan 0.000 0.487 100 M N 1.242 120.866 119.600 0.041 0.000 2.252 100 M HA -0.114 4.369 4.480 0.005 0.000 0.329 100 M C 1.246 177.590 176.300 0.074 0.000 1.101 100 M CA 0.187 55.528 55.300 0.068 0.000 1.117 100 M CB 0.469 33.130 32.600 0.101 0.000 1.563 100 M HN 0.010 nan 8.290 nan 0.000 0.445 101 Q N 1.866 121.712 119.800 0.077 0.000 2.084 101 Q HA -0.158 4.185 4.340 0.005 0.000 0.202 101 Q C -0.097 175.968 176.000 0.108 0.000 0.978 101 Q CA 1.771 57.622 55.803 0.080 0.000 0.844 101 Q CB 0.220 29.001 28.738 0.072 0.000 0.898 101 Q HN 0.620 nan 8.270 nan 0.000 0.426 102 D N -1.482 118.998 120.400 0.134 0.000 2.363 102 D HA 0.253 4.896 4.640 0.005 0.000 0.258 102 D C -2.269 174.171 176.300 0.233 0.000 1.259 102 D CA -2.227 51.882 54.000 0.181 0.000 0.921 102 D CB 1.315 42.212 40.800 0.163 0.000 1.201 102 D HN -0.073 nan 8.370 nan 0.000 0.524 103 P HA -0.167 nan 4.420 nan 0.000 0.218 103 P C 1.266 178.853 177.300 0.478 0.000 1.146 103 P CA 1.130 64.411 63.100 0.302 0.000 0.820 103 P CB 0.175 31.971 31.700 0.160 0.000 0.778 104 S N -1.723 114.269 115.700 0.488 0.000 2.547 104 S HA -0.118 4.354 4.470 0.005 0.000 0.235 104 S C 1.599 176.481 174.600 0.469 0.000 0.980 104 S CA 0.685 59.190 58.200 0.508 0.000 0.941 104 S CB -0.768 62.709 63.200 0.462 0.000 0.763 104 S HN 0.134 nan 8.310 nan 0.000 0.532 105 Q N 1.422 121.449 119.800 0.378 0.000 2.360 105 Q HA 0.284 4.626 4.340 0.005 0.000 0.202 105 Q C 0.749 176.926 176.000 0.296 0.000 0.915 105 Q CA 0.103 56.080 55.803 0.290 0.000 0.943 105 Q CB -0.064 28.793 28.738 0.199 0.000 1.064 105 Q HN 0.616 nan 8.270 nan 0.000 0.511 106 S N 0.812 116.744 115.700 0.386 0.000 2.558 106 S HA -0.056 4.417 4.470 0.005 0.000 0.288 106 S C 1.238 175.934 174.600 0.159 0.000 1.318 106 S CA -0.022 58.333 58.200 0.257 0.000 1.056 106 S CB 0.801 64.171 63.200 0.283 0.000 0.853 106 S HN 0.246 nan 8.310 nan 0.000 0.505 107 Q N 3.242 123.071 119.800 0.048 0.000 2.248 107 Q HA -0.152 4.190 4.340 0.005 0.000 0.208 107 Q C 1.891 177.842 176.000 -0.081 0.000 0.984 107 Q CA 1.647 57.448 55.803 -0.003 0.000 0.875 107 Q CB -0.339 28.364 28.738 -0.057 0.000 0.910 107 Q HN 0.904 nan 8.270 nan 0.000 0.433 108 I N -0.259 120.154 120.570 -0.262 0.000 2.335 108 I HA -0.244 3.929 4.170 0.005 0.000 0.251 108 I C 0.813 176.723 176.117 -0.345 0.000 1.129 108 I CA 1.340 62.378 61.300 -0.437 0.000 1.402 108 I CB 0.037 37.444 38.000 -0.989 0.000 1.069 108 I HN 0.310 nan 8.210 nan 0.000 0.424 109 W N 1.689 123.061 121.300 0.120 0.000 3.405 109 W HA 0.129 4.792 4.660 0.004 0.000 0.300 109 W C 1.496 178.111 176.519 0.160 0.000 1.286 109 W CA -0.388 57.060 57.345 0.172 0.000 1.762 109 W CB -0.396 29.216 29.460 0.254 0.000 1.087 109 W HN 0.137 nan 8.180 nan 0.000 0.703 110 S N 0.483 116.349 115.700 0.275 0.000 2.589 110 S HA 0.366 4.839 4.470 0.005 0.000 0.265 110 S C 1.326 176.047 174.600 0.202 0.000 1.342 110 S CA -0.116 58.209 58.200 0.208 0.000 1.005 110 S CB 1.654 64.936 63.200 0.137 0.000 0.909 110 S HN 0.182 nan 8.310 nan 0.000 0.555 111 A N 0.703 123.608 122.820 0.143 0.000 2.172 111 A HA -0.002 4.320 4.320 0.005 0.000 0.216 111 A C 1.302 178.938 177.584 0.086 0.000 1.154 111 A CA 1.280 53.379 52.037 0.103 0.000 0.701 111 A CB -1.000 18.041 19.000 0.068 0.000 0.789 111 A HN 0.976 nan 8.150 nan 0.000 0.465 112 D N -3.855 116.617 120.400 0.121 0.000 2.369 112 D HA 0.226 4.869 4.640 0.005 0.000 0.211 112 D C 0.757 177.199 176.300 0.237 0.000 1.077 112 D CA -0.063 54.010 54.000 0.122 0.000 0.842 112 D CB 0.041 40.903 40.800 0.103 0.000 0.947 112 D HN 0.314 nan 8.370 nan 0.000 0.509 113 F N -0.201 119.780 119.950 0.052 0.000 2.102 113 F HA 0.369 4.899 4.527 0.005 0.000 0.254 113 F C 1.103 177.025 175.800 0.203 0.000 0.975 113 F CA 0.227 58.286 58.000 0.098 0.000 1.176 113 F CB 0.519 39.537 39.000 0.030 0.000 1.358 113 F HN -0.206 nan 8.300 nan 0.000 0.728 114 M N 0.304 120.001 119.600 0.160 0.000 2.279 114 M HA 0.373 4.856 4.480 0.005 0.000 0.299 114 M C 0.677 177.179 176.300 0.337 0.000 0.970 114 M CA 0.894 56.285 55.300 0.151 0.000 1.065 114 M CB -0.018 32.577 32.600 -0.008 0.000 1.669 114 M HN 0.279 nan 8.290 nan 0.000 0.582 115 G N 0.547 109.529 108.800 0.304 0.000 2.829 115 G HA2 -0.043 3.920 3.960 0.005 0.000 0.628 115 G HA3 -0.043 3.920 3.960 0.005 0.000 0.628 115 G C -0.072 175.061 174.900 0.387 0.000 1.412 115 G CA -0.499 44.760 45.100 0.266 0.000 0.864 115 G HN 0.586 nan 8.290 nan 0.000 0.544 116 G N -1.019 107.912 108.800 0.218 0.000 2.613 116 G HA2 0.593 4.556 3.960 0.005 0.000 0.303 116 G HA3 0.593 4.556 3.960 0.005 0.000 0.303 116 G C 0.315 175.091 174.900 -0.206 0.000 1.312 116 G CA 0.134 45.305 45.100 0.119 0.000 1.036 116 G HN 1.058 nan 8.290 nan 0.000 0.513 117 N N -0.793 117.514 118.700 -0.655 0.000 2.395 117 N HA 0.238 4.981 4.740 0.005 0.000 0.246 117 N C 0.975 176.153 175.510 -0.554 0.000 1.246 117 N CA 0.074 52.374 53.050 -1.251 0.000 0.879 117 N CB 0.283 37.758 38.487 -1.687 0.000 1.098 117 N HN 0.541 nan 8.380 nan 0.000 0.444 118 G N 1.512 110.064 108.800 -0.413 0.000 2.559 118 G HA2 -0.102 3.861 3.960 0.005 0.000 0.235 118 G HA3 -0.102 3.861 3.960 0.005 0.000 0.235 118 G C -0.193 174.553 174.900 -0.257 0.000 1.266 118 G CA -0.347 44.639 45.100 -0.191 0.000 0.847 118 G HN 0.820 nan 8.290 nan 0.000 0.583 119 N N 2.451 121.006 118.700 -0.243 0.000 2.401 119 N HA 0.183 4.926 4.740 0.005 0.000 0.255 119 N C -0.971 174.210 175.510 -0.548 0.000 1.110 119 N CA -1.845 51.014 53.050 -0.317 0.000 0.949 119 N CB 1.613 39.984 38.487 -0.194 0.000 1.110 119 N HN 0.181 nan 8.380 nan 0.000 0.490 120 P HA -0.187 nan 4.420 nan 0.000 0.219 120 P C 1.194 178.101 177.300 -0.654 0.000 1.146 120 P CA 0.892 63.084 63.100 -1.512 0.000 0.808 120 P CB 0.258 31.226 31.700 -1.220 0.000 0.779 121 I N 0.100 120.444 120.570 -0.377 0.000 2.676 121 I HA -0.089 4.084 4.170 0.005 0.000 0.259 121 I C 1.495 177.526 176.117 -0.142 0.000 1.194 121 I CA 1.239 62.419 61.300 -0.200 0.000 1.473 121 I CB -0.951 36.963 38.000 -0.143 0.000 1.096 121 I HN 0.054 nan 8.210 nan 0.000 0.443 122 K N 0.870 121.173 120.400 -0.161 0.000 2.675 122 K HA 0.120 4.443 4.320 0.005 0.000 0.213 122 K C -0.554 176.019 176.600 -0.046 0.000 1.074 122 K CA -0.100 56.136 56.287 -0.084 0.000 1.172 122 K CB 0.353 32.810 32.500 -0.073 0.000 0.927 122 K HN -0.022 nan 8.250 nan 0.000 0.471 123 D N -0.058 120.320 120.400 -0.037 0.000 2.907 123 D HA -0.192 4.451 4.640 0.005 0.000 0.226 123 D C -0.495 175.949 176.300 0.240 0.000 1.141 123 D CA 0.747 54.816 54.000 0.116 0.000 0.779 123 D CB -1.776 39.078 40.800 0.089 0.000 1.095 123 D HN 0.382 nan 8.370 nan 0.000 0.430 124 F N -2.697 117.216 119.950 -0.062 0.000 3.034 124 F HA -0.300 4.230 4.527 0.005 0.000 0.286 124 F C 0.925 176.678 175.800 -0.080 0.000 0.804 124 F CA 0.344 58.289 58.000 -0.091 0.000 1.161 124 F CB -1.716 37.222 39.000 -0.103 0.000 1.317 124 F HN 0.248 nan 8.300 nan 0.000 0.453 125 I N 0.569 121.164 120.570 0.042 0.000 2.496 125 I HA 0.123 4.295 4.170 0.005 0.000 0.285 125 I C 0.745 176.863 176.117 0.001 0.000 1.080 125 I CA -0.345 60.979 61.300 0.040 0.000 1.404 125 I CB 1.001 39.023 38.000 0.038 0.000 1.403 125 I HN -0.068 nan 8.210 nan 0.000 0.539 126 V N 7.741 127.668 119.914 0.023 0.000 2.509 126 V HA -0.045 4.078 4.120 0.005 0.000 0.297 126 V C 0.822 176.928 176.094 0.019 0.000 1.014 126 V CA 0.453 62.758 62.300 0.008 0.000 1.127 126 V CB 0.432 32.290 31.823 0.058 0.000 0.925 126 V HN 0.938 nan 8.190 nan 0.000 0.480 127 D N 3.804 124.199 120.400 -0.009 0.000 2.479 127 D HA 0.117 4.760 4.640 0.005 0.000 0.218 127 D C 0.280 176.582 176.300 0.004 0.000 1.177 127 D CA 0.402 54.400 54.000 -0.003 0.000 0.830 127 D CB 0.517 41.301 40.800 -0.027 0.000 1.014 127 D HN 0.673 nan 8.370 nan 0.000 0.503 128 T N -3.703 110.861 114.554 0.016 0.000 2.901 128 T HA 0.632 4.985 4.350 0.005 0.000 0.293 128 T C 0.508 175.233 174.700 0.042 0.000 1.084 128 T CA -0.164 61.952 62.100 0.026 0.000 1.008 128 T CB 2.231 71.119 68.868 0.033 0.000 1.170 128 T HN 0.469 nan 8.240 nan 0.000 0.509 129 G N 1.580 110.397 108.800 0.028 0.000 2.795 129 G HA2 -0.038 3.925 3.960 0.005 0.000 0.664 129 G HA3 -0.038 3.925 3.960 0.005 0.000 0.664 129 G C -2.265 172.571 174.900 -0.107 0.000 1.381 129 G CA -0.325 44.777 45.100 0.003 0.000 0.853 129 G HN 0.727 nan 8.290 nan 0.000 0.545 130 P HA 0.086 nan 4.420 nan 0.000 0.220 130 P C 1.119 177.973 177.300 -0.742 0.000 1.148 130 P CA 1.332 64.069 63.100 -0.606 0.000 0.803 130 P CB -0.039 31.070 31.700 -0.985 0.000 0.782 131 F N -1.248 118.597 119.950 -0.176 0.000 2.647 131 F HA 0.424 4.954 4.527 0.004 0.000 0.300 131 F C 1.264 177.049 175.800 -0.025 0.000 1.106 131 F CA -0.858 56.983 58.000 -0.265 0.000 1.313 131 F CB -0.511 38.038 39.000 -0.752 0.000 1.007 131 F HN -0.187 nan 8.300 nan 0.000 0.536 132 A N 1.016 123.898 122.820 0.104 0.000 2.425 132 A HA 0.603 4.926 4.320 0.005 0.000 0.242 132 A C 0.736 178.411 177.584 0.151 0.000 1.077 132 A CA -0.208 51.898 52.037 0.114 0.000 0.781 132 A CB -0.020 19.013 19.000 0.055 0.000 1.020 132 A HN 0.353 nan 8.150 nan 0.000 0.494 133 A N 0.466 123.366 122.820 0.134 0.000 2.584 133 A HA 0.437 4.760 4.320 0.005 0.000 0.239 133 A C 1.672 179.312 177.584 0.093 0.000 1.043 133 A CA 1.108 53.218 52.037 0.123 0.000 0.756 133 A CB -0.885 18.166 19.000 0.085 0.000 0.963 133 A HN 2.780 nan 8.150 nan 0.000 0.511 134 G N 2.011 110.866 108.800 0.092 0.000 2.213 134 G HA2 -0.237 3.725 3.960 0.005 0.000 0.236 134 G HA3 -0.237 3.725 3.960 0.005 0.000 0.236 134 G C 0.943 175.885 174.900 0.071 0.000 0.991 134 G CA 0.622 45.759 45.100 0.062 0.000 0.629 134 G HN 0.814 nan 8.290 nan 0.000 0.517 135 R N -1.569 118.999 120.500 0.114 0.000 2.469 135 R HA 0.240 4.583 4.340 0.005 0.000 0.250 135 R C 0.016 176.471 176.300 0.259 0.000 0.909 135 R CA 0.115 56.287 56.100 0.120 0.000 1.050 135 R CB 0.946 31.282 30.300 0.060 0.000 1.256 135 R HN 0.395 nan 8.270 nan 0.000 0.550 136 W N 2.440 123.762 121.300 0.036 0.000 3.132 136 W HA 0.201 4.864 4.660 0.005 0.000 0.337 136 W C -1.165 175.390 176.519 0.061 0.000 1.082 136 W CA -0.474 56.914 57.345 0.072 0.000 1.242 136 W CB 1.694 31.260 29.460 0.177 0.000 1.354 136 W HN -0.156 nan 8.180 nan 0.000 0.461 137 T N 1.915 116.286 114.554 -0.306 0.000 2.845 137 T HA 0.594 4.947 4.350 0.005 0.000 0.288 137 T C 0.379 174.867 174.700 -0.354 0.000 0.980 137 T CA -0.109 61.848 62.100 -0.237 0.000 1.071 137 T CB 1.812 70.568 68.868 -0.187 0.000 0.941 137 T HN 0.392 nan 8.240 nan 0.000 0.487 138 T N 0.545 115.032 114.554 -0.112 0.000 2.950 138 T HA 0.725 5.078 4.350 0.005 0.000 0.288 138 T C 0.133 174.828 174.700 -0.009 0.000 1.035 138 T CA -1.171 60.914 62.100 -0.025 0.000 1.028 138 T CB 1.135 70.064 68.868 0.102 0.000 1.109 138 T HN 0.996 nan 8.240 nan 0.000 0.514 139 I N -0.627 119.958 120.570 0.026 0.000 2.545 139 I HA 0.596 4.769 4.170 0.005 0.000 0.292 139 I C -0.603 175.542 176.117 0.047 0.000 1.040 139 I CA -1.109 60.208 61.300 0.028 0.000 1.068 139 I CB 2.010 40.023 38.000 0.023 0.000 1.251 139 I HN 0.719 nan 8.210 nan 0.000 0.424 140 D N 4.103 124.526 120.400 0.038 0.000 2.380 140 D HA -0.032 4.611 4.640 0.005 0.000 0.254 140 D C 0.758 177.083 176.300 0.042 0.000 1.288 140 D CA -0.083 53.941 54.000 0.040 0.000 1.008 140 D CB 0.630 41.448 40.800 0.031 0.000 1.099 140 D HN 0.819 nan 8.370 nan 0.000 0.537 141 E N -1.067 119.156 120.200 0.038 0.000 2.150 141 E HA -0.225 4.128 4.350 0.005 0.000 0.193 141 E C 1.712 178.333 176.600 0.036 0.000 0.985 141 E CA 0.828 57.252 56.400 0.039 0.000 0.814 141 E CB 0.002 29.721 29.700 0.032 0.000 0.752 141 E HN 0.464 nan 8.360 nan 0.000 0.466 142 Q N -1.008 118.810 119.800 0.029 0.000 2.515 142 Q HA 0.050 4.393 4.340 0.005 0.000 0.212 142 Q C 1.161 177.177 176.000 0.025 0.000 0.970 142 Q CA 0.518 56.336 55.803 0.026 0.000 0.941 142 Q CB 0.488 29.238 28.738 0.020 0.000 0.998 142 Q HN 0.471 nan 8.270 nan 0.000 0.518 143 G N 0.572 109.389 108.800 0.029 0.000 2.176 143 G HA2 -0.220 3.742 3.960 0.005 0.000 0.253 143 G HA3 -0.220 3.742 3.960 0.005 0.000 0.253 143 G C 0.056 174.965 174.900 0.016 0.000 0.979 143 G CA -0.000 45.114 45.100 0.025 0.000 0.641 143 G HN 0.264 nan 8.290 nan 0.000 0.530 144 N N 0.871 119.581 118.700 0.016 0.000 2.448 144 N HA 0.536 5.279 4.740 0.005 0.000 0.274 144 N C -2.936 172.579 175.510 0.009 0.000 1.239 144 N CA -1.343 51.713 53.050 0.009 0.000 0.982 144 N CB 0.781 39.274 38.487 0.010 0.000 1.199 144 N HN 0.035 nan 8.380 nan 0.000 0.576 145 P HA 0.182 nan 4.420 nan 0.000 0.280 145 P C 0.061 177.367 177.300 0.010 0.000 1.244 145 P CA -0.065 63.036 63.100 0.000 0.000 0.784 145 P CB 0.803 32.500 31.700 -0.006 0.000 0.913 146 S N 1.420 117.130 115.700 0.016 0.000 2.589 146 S HA 0.343 4.815 4.470 0.005 0.000 0.235 146 S C 0.978 175.599 174.600 0.034 0.000 1.051 146 S CA 0.336 58.552 58.200 0.028 0.000 0.978 146 S CB -0.813 62.409 63.200 0.037 0.000 0.929 146 S HN 0.698 nan 8.310 nan 0.000 0.523 147 G N 0.711 109.531 108.800 0.033 0.000 2.547 147 G HA2 0.407 4.369 3.960 0.005 0.000 0.226 147 G HA3 0.407 4.369 3.960 0.005 0.000 0.226 147 G C 0.410 175.349 174.900 0.065 0.000 0.871 147 G CA -0.116 45.010 45.100 0.043 0.000 1.142 147 G HN 1.920 nan 8.290 nan 0.000 0.362 148 G N 0.534 109.392 108.800 0.096 0.000 3.400 148 G HA2 0.289 4.251 3.960 0.005 0.000 0.679 148 G HA3 0.289 4.251 3.960 0.005 0.000 0.679 148 G C -0.267 174.723 174.900 0.150 0.000 1.239 148 G CA -0.260 44.910 45.100 0.117 0.000 1.049 148 G HN 1.705 nan 8.290 nan 0.000 0.539 149 L N 2.195 123.539 121.223 0.202 0.000 2.360 149 L HA 0.605 4.947 4.340 0.005 0.000 0.276 149 L C 0.487 177.441 176.870 0.140 0.000 1.121 149 L CA -0.286 54.682 54.840 0.214 0.000 0.845 149 L CB 0.357 42.582 42.059 0.276 0.000 1.143 149 L HN 0.569 nan 8.230 nan 0.000 0.452 150 K N 5.326 125.799 120.400 0.121 0.000 2.281 150 K HA 0.739 5.062 4.320 0.005 0.000 0.242 150 K C -1.198 175.440 176.600 0.063 0.000 0.971 150 K CA -0.903 55.437 56.287 0.088 0.000 0.834 150 K CB 2.335 34.886 32.500 0.084 0.000 1.181 150 K HN 0.576 nan 8.250 nan 0.000 0.435 151 R N 0.666 121.174 120.500 0.013 0.000 2.629 151 R HA 0.275 4.618 4.340 0.005 0.000 0.266 151 R C -1.487 174.738 176.300 -0.124 0.000 1.051 151 R CA -0.789 55.276 56.100 -0.058 0.000 0.895 151 R CB 2.051 32.260 30.300 -0.152 0.000 1.246 151 R HN 0.708 nan 8.270 nan 0.000 0.459 152 N N 2.187 120.785 118.700 -0.171 0.000 2.664 152 N HA 0.227 4.970 4.740 0.005 0.000 0.268 152 N C -1.436 173.927 175.510 -0.245 0.000 1.222 152 N CA -0.298 52.618 53.050 -0.224 0.000 0.805 152 N CB 0.701 38.937 38.487 -0.419 0.000 1.399 152 N HN 0.172 nan 8.380 nan 0.000 0.547 153 F N 1.545 121.165 119.950 -0.549 0.000 2.456 153 F HA 0.308 4.838 4.527 0.004 0.000 0.358 153 F C 1.816 177.065 175.800 -0.919 0.000 1.095 153 F CA -0.144 57.185 58.000 -1.117 0.000 1.216 153 F CB 0.731 39.071 39.000 -1.100 0.000 1.125 153 F HN 0.657 nan 8.300 nan 0.000 0.549 154 G N 2.540 110.656 108.800 -1.141 0.000 2.337 154 G HA2 -0.280 3.683 3.960 0.005 0.000 0.290 154 G HA3 -0.280 3.683 3.960 0.005 0.000 0.290 154 G C 1.131 175.925 174.900 -0.175 0.000 1.003 154 G CA 0.548 45.376 45.100 -0.453 0.000 0.825 154 G HN 1.038 nan 8.290 nan 0.000 0.509 155 A N -0.902 121.788 122.820 -0.216 0.000 2.168 155 A HA 0.420 4.743 4.320 0.005 0.000 0.215 155 A C 1.765 179.281 177.584 -0.113 0.000 1.152 155 A CA 1.969 53.911 52.037 -0.158 0.000 0.716 155 A CB -0.203 18.651 19.000 -0.244 0.000 0.794 155 A HN 1.630 nan 8.150 nan 0.000 0.465 156 T N -4.341 110.159 114.554 -0.089 0.000 2.936 156 T HA 0.402 4.755 4.350 0.005 0.000 0.282 156 T C 0.807 175.492 174.700 -0.026 0.000 1.003 156 T CA -0.171 61.893 62.100 -0.059 0.000 1.005 156 T CB 1.655 70.489 68.868 -0.057 0.000 1.097 156 T HN 0.183 nan 8.240 nan 0.000 0.532 157 K N 0.189 120.575 120.400 -0.023 0.000 2.062 157 K HA -0.044 4.279 4.320 0.005 0.000 0.205 157 K C 1.877 178.473 176.600 -0.006 0.000 1.051 157 K CA 1.238 57.518 56.287 -0.011 0.000 0.941 157 K CB -0.062 32.429 32.500 -0.015 0.000 0.719 157 K HN 0.765 nan 8.250 nan 0.000 0.440 158 E N -0.580 119.612 120.200 -0.013 0.000 2.358 158 E HA -0.012 4.341 4.350 0.005 0.000 0.195 158 E C -0.217 176.377 176.600 -0.009 0.000 1.010 158 E CA 0.342 56.733 56.400 -0.015 0.000 0.856 158 E CB 0.545 30.230 29.700 -0.024 0.000 0.795 158 E HN 0.260 nan 8.360 nan 0.000 0.504 159 A N 1.798 124.623 122.820 0.009 0.000 3.156 159 A HA 0.241 4.564 4.320 0.005 0.000 0.311 159 A C -2.268 175.392 177.584 0.128 0.000 1.129 159 A CA -0.923 51.144 52.037 0.049 0.000 0.809 159 A CB 0.657 19.677 19.000 0.033 0.000 1.257 159 A HN -0.073 nan 8.150 nan 0.000 0.491 160 P HA 0.125 nan 4.420 nan 0.000 0.259 160 P C 0.439 177.944 177.300 0.342 0.000 1.233 160 P CA 0.629 63.843 63.100 0.190 0.000 0.827 160 P CB 0.926 32.688 31.700 0.102 0.000 1.154 161 T N -0.038 114.658 114.554 0.237 0.000 2.900 161 T HA 0.513 4.866 4.350 0.005 0.000 0.295 161 T C -0.635 173.958 174.700 -0.180 0.000 1.044 161 T CA -0.692 61.445 62.100 0.061 0.000 0.995 161 T CB 0.809 69.682 68.868 0.009 0.000 1.072 161 T HN -0.226 nan 8.240 nan 0.000 0.473 162 L N 5.369 126.300 121.223 -0.487 0.000 2.436 162 L HA 0.409 4.752 4.340 0.005 0.000 0.265 162 L C -1.561 175.121 176.870 -0.314 0.000 1.168 162 L CA -1.882 52.610 54.840 -0.580 0.000 0.815 162 L CB 0.704 42.309 42.059 -0.756 0.000 1.109 162 L HN 0.544 nan 8.230 nan 0.000 0.462 163 P HA 0.037 nan 4.420 nan 0.000 0.268 163 P C -0.601 176.669 177.300 -0.050 0.000 1.208 163 P CA -0.265 62.741 63.100 -0.155 0.000 0.777 163 P CB 0.516 32.103 31.700 -0.187 0.000 0.875 164 T N -1.437 113.102 114.554 -0.024 0.000 2.923 164 T HA 0.381 4.734 4.350 0.005 0.000 0.281 164 T C 1.282 175.986 174.700 0.006 0.000 0.995 164 T CA -0.650 61.442 62.100 -0.013 0.000 0.985 164 T CB 1.423 70.279 68.868 -0.020 0.000 1.114 164 T HN 0.188 nan 8.240 nan 0.000 0.548 165 R N 0.355 120.849 120.500 -0.010 0.000 2.081 165 R HA -0.077 4.265 4.340 0.005 0.000 0.235 165 R C 1.664 177.966 176.300 0.003 0.000 1.131 165 R CA 2.002 58.094 56.100 -0.013 0.000 0.960 165 R CB -0.935 29.354 30.300 -0.019 0.000 0.856 165 R HN 0.747 nan 8.270 nan 0.000 0.436 166 D N 0.421 120.823 120.400 0.004 0.000 2.084 166 D HA -0.158 4.485 4.640 0.005 0.000 0.194 166 D C 1.433 177.746 176.300 0.021 0.000 0.990 166 D CA 1.515 55.522 54.000 0.012 0.000 0.826 166 D CB -0.526 40.278 40.800 0.006 0.000 0.971 166 D HN 0.233 nan 8.370 nan 0.000 0.453 167 D N 0.196 120.605 120.400 0.015 0.000 2.170 167 D HA -0.140 4.503 4.640 0.005 0.000 0.193 167 D C 2.254 178.581 176.300 0.045 0.000 1.004 167 D CA 0.662 54.672 54.000 0.018 0.000 0.860 167 D CB -0.365 40.435 40.800 0.000 0.000 0.931 167 D HN 0.091 nan 8.370 nan 0.000 0.448 168 V N 0.710 120.658 119.914 0.057 0.000 2.270 168 V HA -0.218 3.905 4.120 0.005 0.000 0.245 168 V C 2.526 178.675 176.094 0.093 0.000 1.043 168 V CA 1.039 63.387 62.300 0.080 0.000 1.014 168 V CB -0.378 31.469 31.823 0.040 0.000 0.645 168 V HN 0.111 nan 8.190 nan 0.000 0.447 169 L N 0.662 121.922 121.223 0.060 0.000 2.079 169 L HA -0.172 4.170 4.340 0.005 0.000 0.210 169 L C 2.236 179.157 176.870 0.085 0.000 1.081 169 L CA 1.791 56.669 54.840 0.062 0.000 0.752 169 L CB -1.267 40.812 42.059 0.035 0.000 0.896 169 L HN 0.387 nan 8.230 nan 0.000 0.433 170 N N -0.648 118.098 118.700 0.076 0.000 2.188 170 N HA -0.089 4.654 4.740 0.005 0.000 0.184 170 N C 1.851 177.437 175.510 0.128 0.000 1.018 170 N CA 1.335 54.433 53.050 0.081 0.000 0.858 170 N CB -0.144 38.375 38.487 0.052 0.000 0.989 170 N HN 0.367 nan 8.380 nan 0.000 0.426 171 A N 1.754 124.665 122.820 0.152 0.000 1.877 171 A HA -0.043 4.280 4.320 0.005 0.000 0.216 171 A C 2.339 180.179 177.584 0.427 0.000 1.186 171 A CA 0.843 53.025 52.037 0.240 0.000 0.620 171 A CB -0.870 18.244 19.000 0.189 0.000 0.822 171 A HN 0.197 nan 8.150 nan 0.000 0.443 172 L N -0.579 120.863 121.223 0.365 0.000 2.263 172 L HA -0.251 4.092 4.340 0.005 0.000 0.216 172 L C 2.450 179.471 176.870 0.252 0.000 1.111 172 L CA 1.570 56.607 54.840 0.328 0.000 0.773 172 L CB -0.418 41.757 42.059 0.193 0.000 0.906 172 L HN 0.435 nan 8.230 nan 0.000 0.439 173 K N -0.034 120.486 120.400 0.201 0.000 2.097 173 K HA -0.053 4.269 4.320 0.005 0.000 0.205 173 K C 0.758 177.474 176.600 0.194 0.000 1.050 173 K CA 0.316 56.690 56.287 0.145 0.000 0.938 173 K CB -0.067 32.496 32.500 0.104 0.000 0.718 173 K HN 0.140 nan 8.250 nan 0.000 0.442 174 I N 2.406 123.146 120.570 0.283 0.000 2.996 174 I HA -0.169 4.003 4.170 0.005 0.000 0.311 174 I C 1.355 177.714 176.117 0.404 0.000 1.219 174 I CA 1.018 62.508 61.300 0.317 0.000 1.452 174 I CB 0.134 38.359 38.000 0.376 0.000 1.319 174 I HN 0.176 nan 8.210 nan 0.000 0.564 175 T N 4.347 119.074 114.554 0.289 0.000 2.866 175 T HA -0.018 4.334 4.350 0.005 0.000 0.250 175 T C 0.905 175.858 174.700 0.420 0.000 1.033 175 T CA 0.342 62.602 62.100 0.267 0.000 1.145 175 T CB 0.074 69.027 68.868 0.141 0.000 0.866 175 T HN 0.494 nan 8.240 nan 0.000 0.434 176 Q N 1.009 121.012 119.800 0.338 0.000 2.313 176 Q HA 0.139 4.482 4.340 0.005 0.000 0.266 176 Q C 0.432 176.678 176.000 0.409 0.000 0.989 176 Q CA -0.054 55.960 55.803 0.353 0.000 0.890 176 Q CB 0.707 29.567 28.738 0.203 0.000 1.200 176 Q HN 0.493 nan 8.270 nan 0.000 0.396 177 Y N 2.531 123.072 120.300 0.400 0.000 2.097 177 Y HA -0.241 4.312 4.550 0.005 0.000 0.282 177 Y C 0.412 176.359 175.900 0.078 0.000 1.152 177 Y CA 2.045 60.244 58.100 0.165 0.000 1.136 177 Y CB 0.566 39.184 38.460 0.264 0.000 0.975 177 Y HN 0.615 nan 8.280 nan 0.000 0.498 178 D N -1.816 118.708 120.400 0.207 0.000 2.639 178 D HA 0.276 4.919 4.640 0.005 0.000 0.271 178 D C -1.492 174.895 176.300 0.144 0.000 1.254 178 D CA 0.218 54.292 54.000 0.123 0.000 0.810 178 D CB 1.830 42.812 40.800 0.303 0.000 1.351 178 D HN 0.144 nan 8.370 nan 0.000 0.427 179 T N -1.445 112.995 114.554 -0.191 0.000 2.903 179 T HA 0.715 5.068 4.350 0.005 0.000 0.299 179 T C -2.870 171.059 174.700 -1.285 0.000 1.093 179 T CA -1.617 60.124 62.100 -0.599 0.000 1.002 179 T CB 2.262 70.943 68.868 -0.312 0.000 1.127 179 T HN 0.146 nan 8.240 nan 0.000 0.488 180 P HA 0.218 nan 4.420 nan 0.000 0.271 180 P C -1.912 174.930 177.300 -0.764 0.000 1.233 180 P CA -1.270 60.746 63.100 -1.806 0.000 0.789 180 P CB -0.017 31.089 31.700 -0.990 0.000 0.951 181 P HA -0.072 nan 4.420 nan 0.000 0.244 181 P C -0.670 176.487 177.300 -0.237 0.000 1.211 181 P CA 0.280 63.160 63.100 -0.368 0.000 0.760 181 P CB -0.661 30.960 31.700 -0.131 0.000 0.961 182 W N 0.537 121.825 121.300 -0.020 0.000 4.926 182 W HA -0.187 4.476 4.660 0.005 0.000 0.401 182 W C -0.242 176.259 176.519 -0.030 0.000 1.555 182 W CA 0.536 57.872 57.345 -0.014 0.000 0.877 182 W CB -2.930 26.538 29.460 0.013 0.000 2.743 182 W HN 0.268 nan 8.180 nan 0.000 1.328 183 D N -3.141 117.272 120.400 0.022 0.000 2.838 183 D HA 0.302 4.944 4.640 0.005 0.000 0.334 183 D C 0.903 177.103 176.300 -0.168 0.000 1.315 183 D CA -0.603 53.366 54.000 -0.053 0.000 0.917 183 D CB -0.371 40.388 40.800 -0.068 0.000 1.435 183 D HN -0.077 nan 8.370 nan 0.000 0.517 184 M N -0.455 118.944 119.600 -0.336 0.000 2.195 184 M HA -0.170 4.313 4.480 0.005 0.000 0.254 184 M C 1.371 177.513 176.300 -0.263 0.000 1.083 184 M CA 2.609 57.578 55.300 -0.550 0.000 1.069 184 M CB -0.637 31.531 32.600 -0.720 0.000 1.364 184 M HN 0.698 nan 8.290 nan 0.000 0.403 185 T N -3.513 110.929 114.554 -0.187 0.000 3.163 185 T HA 0.186 4.538 4.350 0.005 0.000 0.252 185 T C 0.418 175.044 174.700 -0.123 0.000 1.056 185 T CA -0.389 61.633 62.100 -0.130 0.000 0.947 185 T CB -0.063 68.732 68.868 -0.121 0.000 1.016 185 T HN 0.030 nan 8.240 nan 0.000 0.554 186 S N 2.881 118.501 115.700 -0.133 0.000 2.531 186 S HA 0.281 4.753 4.470 0.005 0.000 0.279 186 S C 0.138 174.672 174.600 -0.111 0.000 1.305 186 S CA -0.579 57.528 58.200 -0.155 0.000 1.058 186 S CB 0.568 63.666 63.200 -0.170 0.000 0.899 186 S HN 0.444 nan 8.310 nan 0.000 0.493 187 Q N 1.917 121.650 119.800 -0.111 0.000 2.193 187 Q HA 0.340 4.683 4.340 0.005 0.000 0.246 187 Q C 0.193 176.158 176.000 -0.059 0.000 0.959 187 Q CA -0.711 55.050 55.803 -0.071 0.000 0.904 187 Q CB 0.202 28.903 28.738 -0.061 0.000 1.238 187 Q HN 0.706 nan 8.270 nan 0.000 0.469 188 N N -0.345 118.340 118.700 -0.025 0.000 2.708 188 N HA -0.190 4.553 4.740 0.005 0.000 0.251 188 N C -1.084 174.432 175.510 0.009 0.000 1.017 188 N CA 1.094 54.149 53.050 0.009 0.000 0.742 188 N CB -0.713 37.783 38.487 0.016 0.000 0.943 188 N HN 0.392 nan 8.380 nan 0.000 0.539 189 S N -0.546 115.137 115.700 -0.028 0.000 2.530 189 S HA 0.402 4.875 4.470 0.005 0.000 0.322 189 S C 0.713 175.243 174.600 -0.116 0.000 1.085 189 S CA -0.880 57.277 58.200 -0.071 0.000 1.096 189 S CB 0.380 63.510 63.200 -0.118 0.000 0.988 189 S HN 0.287 nan 8.310 nan 0.000 0.466 190 F N 6.293 126.066 119.950 -0.294 0.000 2.134 190 F HA -0.012 4.518 4.527 0.004 0.000 0.299 190 F C 2.377 177.867 175.800 -0.517 0.000 1.097 190 F CA 1.732 59.465 58.000 -0.444 0.000 1.264 190 F CB -0.191 38.284 39.000 -0.875 0.000 1.001 190 F HN 0.648 nan 8.300 nan 0.000 0.479 191 R N 1.003 121.017 120.500 -0.810 0.000 2.080 191 R HA -0.243 4.100 4.340 0.005 0.000 0.236 191 R C 1.979 178.014 176.300 -0.442 0.000 1.137 191 R CA 2.100 57.747 56.100 -0.755 0.000 0.943 191 R CB -1.508 28.378 30.300 -0.689 0.000 0.846 191 R HN 0.337 nan 8.270 nan 0.000 0.431 192 N N 0.452 118.977 118.700 -0.292 0.000 2.244 192 N HA -0.117 4.626 4.740 0.005 0.000 0.183 192 N C 1.761 177.168 175.510 -0.173 0.000 1.016 192 N CA 0.976 53.937 53.050 -0.149 0.000 0.866 192 N CB -0.040 38.404 38.487 -0.071 0.000 0.980 192 N HN 0.257 nan 8.380 nan 0.000 0.430 193 Q N 0.252 119.908 119.800 -0.240 0.000 2.016 193 Q HA -0.089 4.254 4.340 0.005 0.000 0.200 193 Q C 2.091 177.932 176.000 -0.266 0.000 0.978 193 Q CA 0.763 56.444 55.803 -0.203 0.000 0.833 193 Q CB -0.525 28.120 28.738 -0.154 0.000 0.895 193 Q HN 0.433 nan 8.270 nan 0.000 0.427 194 L N 0.701 121.653 121.223 -0.451 0.000 2.046 194 L HA -0.206 4.137 4.340 0.005 0.000 0.208 194 L C 2.384 179.121 176.870 -0.222 0.000 1.077 194 L CA 1.429 56.043 54.840 -0.378 0.000 0.747 194 L CB -0.288 41.369 42.059 -0.670 0.000 0.896 194 L HN 0.345 nan 8.230 nan 0.000 0.432 195 E N -0.386 119.627 120.200 -0.311 0.000 2.118 195 E HA -0.197 4.156 4.350 0.005 0.000 0.195 195 E C 1.149 177.510 176.600 -0.399 0.000 0.992 195 E CA 1.077 57.165 56.400 -0.519 0.000 0.804 195 E CB 0.016 29.278 29.700 -0.730 0.000 0.741 195 E HN 0.638 nan 8.360 nan 0.000 0.458 196 G N -1.099 107.485 108.800 -0.359 0.000 2.135 196 G HA2 -0.212 3.751 3.960 0.005 0.000 0.183 196 G HA3 -0.212 3.751 3.960 0.005 0.000 0.183 196 G C 0.311 174.943 174.900 -0.446 0.000 1.004 196 G CA 0.158 45.035 45.100 -0.371 0.000 0.677 196 G HN 0.267 nan 8.290 nan 0.000 0.512 197 F N 0.177 120.046 119.950 -0.134 0.000 2.569 197 F HA 0.405 4.935 4.527 0.004 0.000 0.295 197 F C 1.608 177.352 175.800 -0.093 0.000 1.115 197 F CA -0.338 57.596 58.000 -0.110 0.000 1.450 197 F CB 0.126 39.055 39.000 -0.117 0.000 1.107 197 F HN 0.118 nan 8.300 nan 0.000 0.563 198 I N 1.631 122.226 120.570 0.041 0.000 2.505 198 I HA -0.004 4.168 4.170 0.005 0.000 0.287 198 I C 0.378 176.487 176.117 -0.015 0.000 1.104 198 I CA 0.028 61.333 61.300 0.007 0.000 1.387 198 I CB -0.757 37.232 38.000 -0.019 0.000 1.404 198 I HN 0.187 nan 8.210 nan 0.000 0.528 199 N N 2.810 121.508 118.700 -0.004 0.000 2.708 199 N HA -0.166 4.577 4.740 0.005 0.000 0.251 199 N C 0.639 176.131 175.510 -0.030 0.000 1.123 199 N CA 0.998 54.039 53.050 -0.015 0.000 0.739 199 N CB -1.518 36.956 38.487 -0.022 0.000 1.113 199 N HN 0.919 nan 8.380 nan 0.000 0.561 200 G N 0.610 109.396 108.800 -0.024 0.000 2.670 200 G HA2 0.226 4.189 3.960 0.005 0.000 0.233 200 G HA3 0.226 4.189 3.960 0.005 0.000 0.233 200 G C -1.841 173.026 174.900 -0.056 0.000 1.251 200 G CA -0.451 44.608 45.100 -0.069 0.000 0.849 200 G HN 0.189 nan 8.290 nan 0.000 0.588 201 P HA 0.284 nan 4.420 nan 0.000 0.293 201 P C -0.828 176.374 177.300 -0.164 0.000 1.300 201 P CA -0.211 62.794 63.100 -0.160 0.000 0.792 201 P CB 1.790 33.404 31.700 -0.142 0.000 0.925 202 Q N 1.626 121.301 119.800 -0.209 0.000 2.873 202 Q HA 0.404 4.747 4.340 0.005 0.000 0.297 202 Q C 1.406 177.261 176.000 -0.241 0.000 1.064 202 Q CA -1.219 54.471 55.803 -0.188 0.000 0.816 202 Q CB 0.923 29.578 28.738 -0.140 0.000 1.481 202 Q HN 0.283 nan 8.270 nan 0.000 0.488 203 L N 0.405 121.494 121.223 -0.223 0.000 4.521 203 L HA -0.467 3.876 4.340 0.005 0.000 0.053 203 L C 2.161 178.804 176.870 -0.378 0.000 3.041 203 L CA 2.106 56.785 54.840 -0.268 0.000 1.670 203 L CB -1.332 40.660 42.059 -0.112 0.000 2.794 203 L HN 0.879 nan 8.230 nan 0.000 0.779 204 H N 0.283 119.167 119.070 -0.309 0.000 2.289 204 H HA -0.190 4.369 4.556 0.005 0.000 0.294 204 H C 1.954 177.132 175.328 -0.249 0.000 1.095 204 H CA 2.762 58.681 56.048 -0.216 0.000 1.256 204 H CB -0.380 29.360 29.762 -0.038 0.000 1.359 204 H HN 0.509 nan 8.280 nan 0.000 0.487 205 N N -0.022 118.460 118.700 -0.363 0.000 2.137 205 N HA -0.168 4.574 4.740 0.005 0.000 0.190 205 N C 2.351 177.656 175.510 -0.342 0.000 1.017 205 N CA 0.842 53.650 53.050 -0.403 0.000 0.859 205 N CB -0.069 38.125 38.487 -0.488 0.000 1.002 205 N HN 0.356 nan 8.380 nan 0.000 0.428 206 R N 0.822 121.116 120.500 -0.343 0.000 2.075 206 R HA -0.067 4.275 4.340 0.005 0.000 0.232 206 R C 1.999 178.121 176.300 -0.297 0.000 1.126 206 R CA 0.881 56.817 56.100 -0.274 0.000 0.963 206 R CB -0.121 30.017 30.300 -0.270 0.000 0.858 206 R HN 0.035 nan 8.270 nan 0.000 0.435 207 V N 0.749 120.340 119.914 -0.538 0.000 2.287 207 V HA -0.313 3.810 4.120 0.005 0.000 0.248 207 V C 2.275 178.158 176.094 -0.352 0.000 1.053 207 V CA 1.972 63.921 62.300 -0.584 0.000 1.027 207 V CB -0.853 30.365 31.823 -1.008 0.000 0.646 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 H N 0.336 119.152 119.070 -0.424 0.000 2.319 208 H HA -0.107 4.452 4.556 0.005 0.000 0.299 208 H C 2.634 177.897 175.328 -0.108 0.000 1.092 208 H CA 1.748 57.642 56.048 -0.257 0.000 1.302 208 H CB -0.213 29.358 29.762 -0.319 0.000 1.373 208 H HN 0.299 nan 8.280 nan 0.000 0.497 209 R N -0.101 120.399 120.500 -0.000 0.000 2.105 209 R HA -0.174 4.168 4.340 0.005 0.000 0.239 209 R C 2.266 178.586 176.300 0.032 0.000 1.135 209 R CA 0.912 57.009 56.100 -0.005 0.000 0.967 209 R CB -0.938 29.339 30.300 -0.038 0.000 0.861 209 R HN 0.414 nan 8.270 nan 0.000 0.442 210 W N 1.217 122.450 121.300 -0.112 0.000 2.348 210 W HA -0.218 4.445 4.660 0.004 0.000 0.324 210 W C 2.156 178.677 176.519 0.002 0.000 1.209 210 W CA 1.580 58.879 57.345 -0.076 0.000 1.275 210 W CB -0.650 28.732 29.460 -0.130 0.000 1.175 210 W HN -0.217 nan 8.180 nan 0.000 0.461 211 V N 1.490 121.509 119.914 0.175 0.000 2.317 211 V HA -0.114 4.009 4.120 0.005 0.000 0.251 211 V C 1.715 177.834 176.094 0.042 0.000 1.065 211 V CA 1.883 64.237 62.300 0.092 0.000 1.049 211 V CB -2.050 29.960 31.823 0.311 0.000 0.651 211 V HN 0.683 nan 8.190 nan 0.000 0.450 212 G N -1.203 107.610 108.800 0.020 0.000 2.645 212 G HA2 0.276 4.239 3.960 0.005 0.000 0.239 212 G HA3 0.276 4.239 3.960 0.005 0.000 0.239 212 G C 0.584 175.501 174.900 0.028 0.000 1.331 212 G CA -0.199 44.887 45.100 -0.024 0.000 0.890 212 G HN 1.874 nan 8.290 nan 0.000 0.572 213 G N -1.909 106.884 108.800 -0.013 0.000 2.575 213 G HA2 -0.070 3.893 3.960 0.005 0.000 0.267 213 G HA3 -0.070 3.893 3.960 0.005 0.000 0.267 213 G C 0.883 175.824 174.900 0.068 0.000 1.264 213 G CA 1.373 46.492 45.100 0.031 0.000 0.935 213 G HN 1.758 nan 8.290 nan 0.000 0.568 214 Q N -0.773 119.091 119.800 0.107 0.000 2.234 214 Q HA 0.088 4.431 4.340 0.005 0.000 0.206 214 Q C 2.903 178.989 176.000 0.143 0.000 0.980 214 Q CA 2.084 57.959 55.803 0.120 0.000 0.869 214 Q CB -0.134 28.696 28.738 0.154 0.000 0.912 214 Q HN 0.534 nan 8.270 nan 0.000 0.436 215 M N -1.090 118.623 119.600 0.189 0.000 2.374 215 M HA -0.017 4.466 4.480 0.005 0.000 0.264 215 M C 1.881 178.302 176.300 0.201 0.000 1.067 215 M CA 1.220 56.684 55.300 0.273 0.000 1.103 215 M CB -0.738 32.042 32.600 0.301 0.000 1.402 215 M HN 0.372 nan 8.290 nan 0.000 0.444 216 G N 0.396 109.257 108.800 0.102 0.000 2.443 216 G HA2 0.029 3.992 3.960 0.005 0.000 0.219 216 G HA3 0.029 3.992 3.960 0.005 0.000 0.219 216 G C 0.645 175.547 174.900 0.003 0.000 1.131 216 G CA 0.681 45.805 45.100 0.040 0.000 0.775 216 G HN 0.424 nan 8.290 nan 0.000 0.547 217 V N -1.602 118.318 119.914 0.010 0.000 2.409 217 V HA 0.522 4.645 4.120 0.005 0.000 0.291 217 V C 1.296 177.375 176.094 -0.026 0.000 1.020 217 V CA -0.957 61.332 62.300 -0.019 0.000 0.848 217 V CB 1.349 33.170 31.823 -0.003 0.000 0.990 217 V HN -0.043 nan 8.190 nan 0.000 0.430 218 V N 4.499 124.363 119.914 -0.083 0.000 2.233 218 V HA -0.179 3.944 4.120 0.005 0.000 0.252 218 V C 0.337 176.472 176.094 0.067 0.000 1.063 218 V CA 3.072 65.337 62.300 -0.059 0.000 1.032 218 V CB -1.736 29.969 31.823 -0.196 0.000 0.645 218 V HN 0.885 nan 8.190 nan 0.000 0.446 219 P HA -0.170 nan 4.420 nan 0.000 0.217 219 P C 1.432 178.780 177.300 0.080 0.000 1.148 219 P CA 2.531 65.673 63.100 0.070 0.000 0.828 219 P CB -0.281 31.437 31.700 0.029 0.000 0.783 220 T N -5.152 109.435 114.554 0.055 0.000 3.054 220 T HA 0.494 4.847 4.350 0.005 0.000 0.255 220 T C 1.849 176.580 174.700 0.052 0.000 1.035 220 T CA 0.385 62.521 62.100 0.060 0.000 0.941 220 T CB -0.463 68.446 68.868 0.068 0.000 1.026 220 T HN -0.016 nan 8.240 nan 0.000 0.533 221 A N 3.125 125.958 122.820 0.021 0.000 1.903 221 A HA -0.001 4.322 4.320 0.005 0.000 0.219 221 A C 0.008 177.546 177.584 -0.078 0.000 1.191 221 A CA 1.513 53.596 52.037 0.077 0.000 0.638 221 A CB -1.725 17.405 19.000 0.217 0.000 0.823 221 A HN 0.485 nan 8.150 nan 0.000 0.451 222 P HA -0.069 nan 4.420 nan 0.000 0.231 222 P C 0.825 178.263 177.300 0.230 0.000 1.158 222 P CA 0.714 63.526 63.100 -0.481 0.000 0.763 222 P CB -0.169 31.202 31.700 -0.548 0.000 0.805 223 N N -0.687 118.177 118.700 0.272 0.000 2.453 223 N HA -0.091 4.652 4.740 0.005 0.000 0.183 223 N C 0.357 176.209 175.510 0.569 0.000 1.041 223 N CA 1.051 54.379 53.050 0.464 0.000 0.900 223 N CB -0.232 38.444 38.487 0.316 0.000 0.961 223 N HN 0.189 nan 8.380 nan 0.000 0.443 224 D N 0.228 120.864 120.400 0.392 0.000 2.329 224 D HA 0.197 4.840 4.640 0.005 0.000 0.232 224 D C -1.768 174.696 176.300 0.273 0.000 1.088 224 D CA -2.285 51.871 54.000 0.260 0.000 0.835 224 D CB 1.867 42.833 40.800 0.277 0.000 1.078 224 D HN -0.105 nan 8.370 nan 0.000 0.495 225 P HA -0.190 nan 4.420 nan 0.000 0.218 225 P C 1.504 178.987 177.300 0.306 0.000 1.146 225 P CA 0.980 64.095 63.100 0.024 0.000 0.820 225 P CB 0.205 31.367 31.700 -0.896 0.000 0.778 226 V N -3.888 116.153 119.914 0.212 0.000 2.594 226 V HA -0.252 3.870 4.120 0.005 0.000 0.253 226 V C 2.052 178.430 176.094 0.474 0.000 1.069 226 V CA 1.342 63.810 62.300 0.280 0.000 1.082 226 V CB -2.051 29.899 31.823 0.211 0.000 0.680 226 V HN -0.000 nan 8.190 nan 0.000 0.469 227 F N 1.903 122.049 119.950 0.327 0.000 2.063 227 F HA -0.232 4.298 4.527 0.005 0.000 0.298 227 F C 1.963 177.976 175.800 0.355 0.000 1.109 227 F CA 2.181 60.352 58.000 0.287 0.000 1.212 227 F CB -0.520 38.516 39.000 0.060 0.000 0.973 227 F HN 0.186 nan 8.300 nan 0.000 0.480 228 F N -0.540 119.772 119.950 0.603 0.000 2.186 228 F HA -0.166 4.363 4.527 0.004 0.000 0.299 228 F C 2.020 178.065 175.800 0.408 0.000 1.090 228 F CA 0.579 58.853 58.000 0.458 0.000 1.307 228 F CB -0.884 38.241 39.000 0.210 0.000 1.019 228 F HN -0.017 nan 8.300 nan 0.000 0.489 229 L N -0.502 121.062 121.223 0.567 0.000 2.056 229 L HA -0.217 4.126 4.340 0.005 0.000 0.207 229 L C 2.605 179.770 176.870 0.492 0.000 1.078 229 L CA 1.763 56.871 54.840 0.447 0.000 0.749 229 L CB -1.498 40.766 42.059 0.342 0.000 0.901 229 L HN 0.268 nan 8.230 nan 0.000 0.433 230 H N -0.985 118.366 119.070 0.468 0.000 2.321 230 H HA -0.179 4.380 4.556 0.004 0.000 0.300 230 H C 2.025 177.499 175.328 0.244 0.000 1.087 230 H CA 1.894 58.228 56.048 0.476 0.000 1.319 230 H CB -0.079 29.838 29.762 0.259 0.000 1.379 230 H HN 0.415 nan 8.280 nan 0.000 0.501 231 H N 0.130 119.312 119.070 0.188 0.000 2.521 231 H HA 0.006 4.565 4.556 0.005 0.000 0.286 231 H C 2.180 177.595 175.328 0.144 0.000 1.034 231 H CA 0.890 56.999 56.048 0.102 0.000 1.278 231 H CB 0.028 29.853 29.762 0.105 0.000 1.386 231 H HN 0.538 nan 8.280 nan 0.000 0.567 232 A N 1.064 124.064 122.820 0.300 0.000 1.897 232 A HA -0.182 4.141 4.320 0.005 0.000 0.215 232 A C 2.328 179.948 177.584 0.061 0.000 1.181 232 A CA 1.548 53.768 52.037 0.305 0.000 0.620 232 A CB -0.397 18.844 19.000 0.403 0.000 0.821 232 A HN 0.353 nan 8.150 nan 0.000 0.443 233 N N -0.104 118.558 118.700 -0.063 0.000 2.244 233 N HA -0.113 4.630 4.740 0.005 0.000 0.183 233 N C 1.403 176.670 175.510 -0.406 0.000 1.016 233 N CA 1.554 54.349 53.050 -0.425 0.000 0.866 233 N CB -0.229 37.829 38.487 -0.715 0.000 0.980 233 N HN 0.153 nan 8.380 nan 0.000 0.430 234 V N 0.217 120.018 119.914 -0.187 0.000 2.358 234 V HA -0.167 3.956 4.120 0.005 0.000 0.246 234 V C 1.840 177.968 176.094 0.055 0.000 1.047 234 V CA 2.007 64.284 62.300 -0.038 0.000 1.035 234 V CB -0.655 31.152 31.823 -0.026 0.000 0.658 234 V HN 0.391 nan 8.190 nan 0.000 0.452 235 D N -0.208 120.251 120.400 0.097 0.000 2.178 235 D HA -0.192 4.451 4.640 0.005 0.000 0.202 235 D C 2.305 178.585 176.300 -0.033 0.000 0.974 235 D CA 1.161 55.307 54.000 0.244 0.000 0.841 235 D CB -0.088 40.934 40.800 0.370 0.000 0.953 235 D HN 0.296 nan 8.370 nan 0.000 0.478 236 R N -0.126 120.065 120.500 -0.515 0.000 2.062 236 R HA -0.050 4.293 4.340 0.005 0.000 0.231 236 R C 2.337 178.414 176.300 -0.372 0.000 1.136 236 R CA 1.136 56.654 56.100 -0.970 0.000 0.948 236 R CB -0.340 29.115 30.300 -1.409 0.000 0.845 236 R HN 0.209 nan 8.270 nan 0.000 0.430 237 I N -0.153 120.294 120.570 -0.206 0.000 2.335 237 I HA -0.282 3.891 4.170 0.005 0.000 0.251 237 I C 2.080 178.404 176.117 0.345 0.000 1.129 237 I CA 1.158 62.475 61.300 0.028 0.000 1.402 237 I CB -0.311 37.714 38.000 0.043 0.000 1.069 237 I HN 0.418 nan 8.210 nan 0.000 0.424 238 W N 1.554 122.965 121.300 0.185 0.000 2.476 238 W HA -0.014 4.649 4.660 0.004 0.000 0.281 238 W C 2.449 179.152 176.519 0.307 0.000 1.230 238 W CA 0.970 58.544 57.345 0.382 0.000 1.287 238 W CB -0.532 29.135 29.460 0.345 0.000 1.108 238 W HN 0.098 nan 8.180 nan 0.000 0.567 239 A N 0.188 123.069 122.820 0.102 0.000 1.908 239 A HA -0.187 4.136 4.320 0.005 0.000 0.218 239 A C 2.100 179.717 177.584 0.055 0.000 1.181 239 A CA 2.725 54.739 52.037 -0.038 0.000 0.627 239 A CB -1.108 17.787 19.000 -0.176 0.000 0.818 239 A HN 0.129 nan 8.150 nan 0.000 0.445 240 V N -2.263 117.687 119.914 0.060 0.000 2.270 240 V HA -0.263 3.860 4.120 0.005 0.000 0.245 240 V C 2.188 178.327 176.094 0.076 0.000 1.043 240 V CA 1.797 64.125 62.300 0.047 0.000 1.014 240 V CB -1.252 30.584 31.823 0.022 0.000 0.645 240 V HN 0.848 nan 8.190 nan 0.000 0.447 241 W N 0.967 122.239 121.300 -0.046 0.000 2.308 241 W HA -0.283 4.380 4.660 0.005 0.000 0.301 241 W C 2.468 178.936 176.519 -0.084 0.000 1.220 241 W CA 2.225 59.461 57.345 -0.181 0.000 1.240 241 W CB -0.193 28.947 29.460 -0.534 0.000 1.142 241 W HN 0.262 nan 8.180 nan 0.000 0.521 242 Q N -0.507 119.400 119.800 0.180 0.000 2.436 242 Q HA -0.110 4.232 4.340 0.005 0.000 0.209 242 Q C 1.963 177.889 176.000 -0.123 0.000 0.965 242 Q CA 1.202 57.011 55.803 0.010 0.000 0.910 242 Q CB -0.104 28.654 28.738 0.033 0.000 0.980 242 Q HN 0.466 nan 8.270 nan 0.000 0.491 243 I N -0.142 120.363 120.570 -0.108 0.000 2.499 243 I HA -0.075 4.097 4.170 0.005 0.000 0.243 243 I C 1.071 177.092 176.117 -0.161 0.000 1.085 243 I CA -0.066 61.169 61.300 -0.108 0.000 1.422 243 I CB 0.040 38.006 38.000 -0.057 0.000 1.165 243 I HN 0.064 nan 8.210 nan 0.000 0.440 251 Q N 5.481 124.957 119.800 -0.541 0.000 2.391 251 Q HA 0.437 4.780 4.340 0.005 0.000 0.279 251 Q C -2.988 172.632 176.000 -0.635 0.000 1.028 251 Q CA -2.255 53.367 55.803 -0.302 0.000 0.836 251 Q CB 3.513 32.369 28.738 0.196 0.000 1.414 251 Q HN 0.348 nan 8.270 nan 0.000 0.397 252 P HA 0.074 nan 4.420 nan 0.000 0.276 252 P C -0.053 177.067 177.300 -0.301 0.000 1.230 252 P CA -0.175 62.422 63.100 -0.838 0.000 0.776 252 P CB 0.924 31.786 31.700 -1.397 0.000 0.888 253 M N 2.057 121.579 119.600 -0.131 0.000 2.334 253 M HA 0.005 4.488 4.480 0.005 0.000 0.266 253 M C 0.887 177.221 176.300 0.057 0.000 1.082 253 M CA 1.673 56.980 55.300 0.011 0.000 1.141 253 M CB -0.797 31.764 32.600 -0.064 0.000 1.380 253 M HN 0.489 nan 8.290 nan 0.000 0.440 254 K N -2.409 117.981 120.400 -0.017 0.000 2.625 254 K HA 0.412 4.735 4.320 0.005 0.000 0.284 254 K C -0.318 176.270 176.600 -0.019 0.000 0.984 254 K CA -0.452 55.842 56.287 0.013 0.000 0.865 254 K CB 1.120 33.651 32.500 0.051 0.000 1.468 254 K HN -0.066 nan 8.250 nan 0.000 0.407 255 N N -1.652 117.055 118.700 0.011 0.000 2.984 255 N HA -0.152 4.590 4.740 0.005 0.000 0.227 255 N C 0.013 175.523 175.510 0.000 0.000 0.903 255 N CA 1.583 54.650 53.050 0.029 0.000 0.995 255 N CB -1.023 37.499 38.487 0.059 0.000 1.065 255 N HN 0.894 nan 8.380 nan 0.000 0.585 256 G N -0.149 108.570 108.800 -0.134 0.000 2.522 256 G HA2 0.593 4.556 3.960 0.005 0.000 0.304 256 G HA3 0.593 4.556 3.960 0.005 0.000 0.304 256 G C -2.470 172.398 174.900 -0.053 0.000 1.210 256 G CA -0.964 43.988 45.100 -0.247 0.000 0.960 256 G HN -0.072 nan 8.290 nan 0.000 0.497 257 P HA 0.031 nan 4.420 nan 0.000 0.265 257 P C -0.227 177.146 177.300 0.121 0.000 1.187 257 P CA -0.121 63.035 63.100 0.093 0.000 0.766 257 P CB 0.304 32.066 31.700 0.103 0.000 0.820 258 F N 2.521 122.501 119.950 0.050 0.000 2.607 258 F HA 0.305 4.835 4.527 0.004 0.000 0.374 258 F C 1.549 177.426 175.800 0.128 0.000 1.104 258 F CA 1.914 59.961 58.000 0.079 0.000 1.296 258 F CB -0.156 38.894 39.000 0.083 0.000 1.085 258 F HN 0.654 nan 8.300 nan 0.000 0.584 259 G N 3.817 112.219 108.800 -0.663 0.000 2.213 259 G HA2 -0.241 3.722 3.960 0.005 0.000 0.226 259 G HA3 -0.241 3.722 3.960 0.005 0.000 0.226 259 G C 0.752 175.593 174.900 -0.099 0.000 0.992 259 G CA 0.328 45.201 45.100 -0.379 0.000 0.632 259 G HN 0.573 nan 8.290 nan 0.000 0.511 260 Q N 0.155 119.925 119.800 -0.050 0.000 2.353 260 Q HA 0.175 4.518 4.340 0.005 0.000 0.240 260 Q C 0.972 177.025 176.000 0.088 0.000 0.868 260 Q CA 0.225 56.055 55.803 0.046 0.000 0.944 260 Q CB 0.136 28.878 28.738 0.008 0.000 1.104 260 Q HN 0.707 nan 8.270 nan 0.000 0.531 261 N N 0.730 119.444 118.700 0.025 0.000 2.340 261 N HA -0.029 4.714 4.740 0.005 0.000 0.236 261 N C 0.471 176.140 175.510 0.264 0.000 1.296 261 N CA -0.207 52.908 53.050 0.108 0.000 0.896 261 N CB 0.429 38.961 38.487 0.074 0.000 1.127 261 N HN -0.073 nan 8.380 nan 0.000 0.442 262 F N 0.749 120.810 119.950 0.185 0.000 2.192 262 F HA -0.110 4.420 4.527 0.005 0.000 0.301 262 F C 1.466 177.266 175.800 -0.001 0.000 1.079 262 F CA 1.547 59.621 58.000 0.124 0.000 1.303 262 F CB 0.187 39.279 39.000 0.155 0.000 1.024 262 F HN 0.395 nan 8.300 nan 0.000 0.494 263 R N -0.343 120.178 120.500 0.036 0.000 2.437 263 R HA 0.112 4.455 4.340 0.005 0.000 0.257 263 R C -0.373 175.901 176.300 -0.043 0.000 0.927 263 R CA -0.232 55.823 56.100 -0.074 0.000 1.078 263 R CB 0.091 30.413 30.300 0.037 0.000 1.161 263 R HN 0.131 nan 8.270 nan 0.000 0.529 264 D N 2.117 122.484 120.400 -0.056 0.000 2.313 264 D HA 0.167 4.810 4.640 0.005 0.000 0.247 264 D C -2.335 173.864 176.300 -0.169 0.000 1.094 264 D CA -1.763 52.148 54.000 -0.150 0.000 0.925 264 D CB 0.967 41.534 40.800 -0.389 0.000 1.188 264 D HN -0.142 nan 8.370 nan 0.000 0.430 265 P HA 0.231 nan 4.420 nan 0.000 0.277 265 P C -0.428 176.804 177.300 -0.112 0.000 1.240 265 P CA -0.246 62.799 63.100 -0.092 0.000 0.798 265 P CB 0.623 32.316 31.700 -0.012 0.000 0.979 266 M N 2.428 122.009 119.600 -0.032 0.000 2.080 266 M HA 0.227 4.710 4.480 0.005 0.000 0.350 266 M C -0.284 175.972 176.300 -0.073 0.000 1.143 266 M CA -0.769 54.553 55.300 0.036 0.000 1.064 266 M CB 0.223 32.919 32.600 0.159 0.000 1.429 266 M HN 0.353 nan 8.290 nan 0.000 0.418 267 Y N 7.249 127.372 120.300 -0.295 0.000 2.805 267 Y HA 0.015 4.567 4.550 0.004 0.000 0.337 267 Y C -1.590 173.987 175.900 -0.538 0.000 1.252 267 Y CA -0.434 57.336 58.100 -0.551 0.000 1.515 267 Y CB 0.645 38.429 38.460 -1.126 0.000 1.305 267 Y HN 0.465 nan 8.280 nan 0.000 0.600 268 P HA 0.023 nan 4.420 nan 0.000 0.256 268 P C -0.655 176.018 177.300 -1.045 0.000 1.384 268 P CA 0.378 62.350 63.100 -1.881 0.000 0.879 268 P CB 0.052 30.732 31.700 -1.701 0.000 1.403 269 W N -0.003 120.967 121.300 -0.549 0.000 2.941 269 W HA 0.346 5.008 4.660 0.004 0.000 0.352 269 W C 1.149 177.517 176.519 -0.251 0.000 1.368 269 W CA -0.663 56.433 57.345 -0.416 0.000 1.232 269 W CB -0.315 28.833 29.460 -0.520 0.000 1.586 269 W HN -0.141 nan 8.180 nan 0.000 0.649 270 N N -0.674 118.072 118.700 0.077 0.000 2.282 270 N HA -0.072 4.671 4.740 0.005 0.000 0.185 270 N C 0.580 176.081 175.510 -0.015 0.000 1.099 270 N CA 0.114 53.176 53.050 0.020 0.000 0.878 270 N CB 0.503 38.998 38.487 0.013 0.000 0.993 270 N HN 0.177 nan 8.380 nan 0.000 0.481 271 T N 1.244 115.777 114.554 -0.035 0.000 2.888 271 T HA 0.062 4.415 4.350 0.005 0.000 0.301 271 T C 0.484 175.131 174.700 -0.089 0.000 1.001 271 T CA -0.300 61.741 62.100 -0.100 0.000 1.147 271 T CB 0.564 69.312 68.868 -0.200 0.000 0.931 271 T HN 0.132 nan 8.240 nan 0.000 0.541 272 T N 3.412 117.885 114.554 -0.134 0.000 2.927 272 T HA 0.475 4.828 4.350 0.005 0.000 0.281 272 T C -1.871 172.689 174.700 -0.233 0.000 0.998 272 T CA -1.914 60.080 62.100 -0.177 0.000 1.019 272 T CB 1.156 69.886 68.868 -0.230 0.000 1.061 272 T HN 0.300 nan 8.240 nan 0.000 0.518 273 P HA -0.155 nan 4.420 nan 0.000 0.214 273 P C 1.547 178.607 177.300 -0.400 0.000 1.163 273 P CA 1.328 64.204 63.100 -0.373 0.000 0.889 273 P CB 0.051 31.316 31.700 -0.725 0.000 0.790 274 E N -0.156 119.617 120.200 -0.712 0.000 2.086 274 E HA -0.307 4.045 4.350 0.005 0.000 0.205 274 E C 1.485 177.895 176.600 -0.316 0.000 1.027 274 E CA 1.862 57.814 56.400 -0.747 0.000 0.830 274 E CB -0.629 28.287 29.700 -1.307 0.000 0.751 274 E HN 0.152 nan 8.360 nan 0.000 0.456 275 D N -0.229 120.003 120.400 -0.280 0.000 2.254 275 D HA -0.172 4.471 4.640 0.005 0.000 0.201 275 D C 1.539 177.767 176.300 -0.119 0.000 0.998 275 D CA 1.673 55.570 54.000 -0.172 0.000 0.885 275 D CB 0.019 40.723 40.800 -0.160 0.000 0.915 275 D HN 0.334 nan 8.370 nan 0.000 0.460 276 V N -3.280 116.574 119.914 -0.099 0.000 3.078 276 V HA 0.206 4.328 4.120 0.005 0.000 0.344 276 V C 1.431 177.512 176.094 -0.021 0.000 1.409 276 V CA -0.299 61.979 62.300 -0.036 0.000 1.146 276 V CB 0.532 32.366 31.823 0.018 0.000 1.126 276 V HN -0.171 nan 8.190 nan 0.000 0.513 277 M N 1.829 121.411 119.600 -0.030 0.000 2.175 277 M HA 0.145 4.628 4.480 0.005 0.000 0.264 277 M C 1.036 177.270 176.300 -0.110 0.000 1.063 277 M CA 1.237 56.538 55.300 0.001 0.000 1.119 277 M CB -1.019 31.656 32.600 0.126 0.000 1.377 277 M HN 0.722 nan 8.290 nan 0.000 0.415 278 N N 0.643 119.272 118.700 -0.119 0.000 2.589 278 N HA 0.063 4.806 4.740 0.005 0.000 0.232 278 N C 0.660 176.006 175.510 -0.274 0.000 1.015 278 N CA -0.067 52.858 53.050 -0.209 0.000 0.931 278 N CB 0.292 38.673 38.487 -0.177 0.000 1.150 278 N HN 0.274 nan 8.380 nan 0.000 0.512 279 H N 2.317 121.204 119.070 -0.305 0.000 2.456 279 H HA 0.003 4.562 4.556 0.004 0.000 0.296 279 H C 1.745 176.699 175.328 -0.624 0.000 1.079 279 H CA 1.358 57.129 56.048 -0.462 0.000 1.322 279 H CB 0.108 29.569 29.762 -0.501 0.000 1.388 279 H HN 0.426 nan 8.280 nan 0.000 0.538 280 R N 0.371 120.309 120.500 -0.937 0.000 2.081 280 R HA -0.043 4.299 4.340 0.005 0.000 0.235 280 R C 1.887 177.981 176.300 -0.344 0.000 1.131 280 R CA 1.246 56.977 56.100 -0.615 0.000 0.960 280 R CB -0.022 29.945 30.300 -0.554 0.000 0.856 280 R HN 0.137 nan 8.270 nan 0.000 0.436 281 K N 0.100 120.332 120.400 -0.281 0.000 2.360 281 K HA -0.019 4.303 4.320 0.005 0.000 0.201 281 K C 1.288 177.822 176.600 -0.111 0.000 1.046 281 K CA 0.885 57.075 56.287 -0.160 0.000 0.945 281 K CB 0.029 32.449 32.500 -0.134 0.000 0.750 281 K HN 0.208 nan 8.250 nan 0.000 0.464 282 L N -1.607 119.533 121.223 -0.139 0.000 2.554 282 L HA 0.135 4.478 4.340 0.005 0.000 0.226 282 L C 0.972 177.876 176.870 0.057 0.000 1.137 282 L CA 0.539 55.364 54.840 -0.025 0.000 0.863 282 L CB -0.071 42.015 42.059 0.045 0.000 0.985 282 L HN 0.414 nan 8.230 nan 0.000 0.451 283 G N -0.087 108.709 108.800 -0.007 0.000 2.131 283 G HA2 -0.274 3.689 3.960 0.005 0.000 0.201 283 G HA3 -0.274 3.689 3.960 0.005 0.000 0.201 283 G C -0.186 174.815 174.900 0.168 0.000 1.000 283 G CA 0.038 45.194 45.100 0.093 0.000 0.680 283 G HN 0.426 nan 8.290 nan 0.000 0.514 284 Y N -2.000 118.302 120.300 0.003 0.000 2.638 284 Y HA 0.794 5.347 4.550 0.004 0.000 0.335 284 Y C -0.410 175.488 175.900 -0.003 0.000 1.155 284 Y CA -1.240 56.841 58.100 -0.032 0.000 1.046 284 Y CB 1.207 39.615 38.460 -0.086 0.000 1.303 284 Y HN 1.086 nan 8.280 nan 0.000 0.460 285 V N -1.472 118.495 119.914 0.088 0.000 3.181 285 V HA 0.666 4.789 4.120 0.005 0.000 0.308 285 V C -1.548 174.506 176.094 -0.067 0.000 1.214 285 V CA -1.315 61.017 62.300 0.053 0.000 1.053 285 V CB 1.701 33.553 31.823 0.050 0.000 1.069 285 V HN 0.951 nan 8.190 nan 0.000 0.441 286 Y N 0.000 120.372 120.300 0.121 0.000 2.660 286 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 286 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 286 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758