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 1xve_1_F DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VHLQSP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.846 176.870 -0.040 0.000 1.165 4 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 4 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 5 G N -0.195 108.566 108.800 -0.064 0.000 3.226 5 G HA2 0.232 4.192 3.960 0.000 0.000 0.175 5 G HA3 0.232 4.192 3.960 0.000 0.000 0.175 5 G C 0.843 175.664 174.900 -0.133 0.000 1.509 5 G CA 0.309 45.360 45.100 -0.082 0.000 1.046 5 G HN 0.083 nan 8.290 nan 0.000 0.768 6 I N 0.506 120.963 120.570 -0.188 0.000 2.068 6 I HA -0.224 3.946 4.170 0.000 0.000 0.238 6 I C 2.431 178.321 176.117 -0.379 0.000 1.046 6 I CA 1.910 63.018 61.300 -0.319 0.000 1.306 6 I CB -0.441 37.273 38.000 -0.476 0.000 1.023 6 I HN 0.348 nan 8.210 nan 0.000 0.399 7 H N -1.773 117.189 119.070 -0.180 0.000 2.639 7 H HA 0.231 4.787 4.556 0.000 0.000 0.267 7 H C 0.480 175.597 175.328 -0.352 0.000 0.958 7 H CA -0.018 55.865 56.048 -0.275 0.000 1.221 7 H CB 0.769 30.422 29.762 -0.182 0.000 1.446 7 H HN 0.087 nan 8.280 nan 0.000 0.512 8 S N 1.192 116.811 115.700 -0.135 0.000 2.779 8 S HA 0.312 4.782 4.470 0.000 0.000 0.293 8 S C -1.503 173.031 174.600 -0.109 0.000 1.150 8 S CA -0.943 57.168 58.200 -0.147 0.000 1.057 8 S CB 0.155 63.313 63.200 -0.069 0.000 1.021 8 S HN 0.568 nan 8.310 nan 0.000 0.485 9 N N 2.542 121.174 118.700 -0.114 0.000 2.329 9 N HA 0.437 5.177 4.740 0.000 0.000 0.282 9 N C 0.054 175.560 175.510 -0.007 0.000 1.198 9 N CA -0.832 52.186 53.050 -0.053 0.000 0.790 9 N CB 0.562 39.016 38.487 -0.055 0.000 1.579 9 N HN 0.169 nan 8.380 nan 0.000 0.475 10 D N -0.271 120.139 120.400 0.017 0.000 2.154 10 D HA -0.292 4.348 4.640 0.000 0.000 0.190 10 D C 1.554 177.905 176.300 0.084 0.000 1.003 10 D CA 2.466 56.492 54.000 0.043 0.000 0.849 10 D CB -0.580 40.243 40.800 0.039 0.000 0.942 10 D HN 0.790 nan 8.370 nan 0.000 0.446 11 T N 0.277 114.894 114.554 0.104 0.000 2.737 11 T HA -0.200 4.150 4.350 0.000 0.000 0.269 11 T C 1.974 176.849 174.700 0.293 0.000 1.040 11 T CA 1.339 63.557 62.100 0.196 0.000 1.142 11 T CB 0.059 69.041 68.868 0.189 0.000 0.861 11 T HN 0.095 nan 8.240 nan 0.000 0.456 12 R N 0.273 120.874 120.500 0.168 0.000 2.073 12 R HA -0.018 4.323 4.340 0.000 0.000 0.229 12 R C 2.370 178.853 176.300 0.305 0.000 1.120 12 R CA 1.617 57.839 56.100 0.203 0.000 0.967 12 R CB -0.233 29.959 30.300 -0.179 0.000 0.862 12 R HN 0.494 nan 8.270 nan 0.000 0.436 13 D N 0.693 121.199 120.400 0.177 0.000 2.178 13 D HA -0.133 4.507 4.640 0.000 0.000 0.201 13 D C 1.745 178.149 176.300 0.172 0.000 0.980 13 D CA 1.216 55.316 54.000 0.166 0.000 0.842 13 D CB -0.141 40.715 40.800 0.093 0.000 0.948 13 D HN 0.226 nan 8.370 nan 0.000 0.472 14 A N 0.631 123.558 122.820 0.179 0.000 1.892 14 A HA -0.197 4.123 4.320 0.000 0.000 0.218 14 A C 2.000 179.615 177.584 0.052 0.000 1.188 14 A CA 1.411 53.503 52.037 0.092 0.000 0.631 14 A CB -1.184 17.868 19.000 0.087 0.000 0.822 14 A HN 0.279 nan 8.150 nan 0.000 0.447 15 W N -0.186 121.173 121.300 0.098 0.000 2.518 15 W HA 0.023 4.683 4.660 -0.000 0.000 0.273 15 W C 2.374 178.916 176.519 0.037 0.000 1.247 15 W CA 1.320 58.706 57.345 0.067 0.000 1.288 15 W CB -0.685 28.814 29.460 0.064 0.000 1.107 15 W HN 0.290 nan 8.180 nan 0.000 0.586 16 V N -0.663 119.420 119.914 0.282 0.000 2.343 16 V HA -0.232 3.888 4.120 0.000 0.000 0.247 16 V C 1.544 177.691 176.094 0.090 0.000 1.051 16 V CA 2.183 64.581 62.300 0.163 0.000 1.036 16 V CB -0.936 31.002 31.823 0.190 0.000 0.654 16 V HN 0.173 nan 8.190 nan 0.000 0.451 17 N N 0.446 119.191 118.700 0.076 0.000 2.449 17 N HA 0.009 4.749 4.740 0.000 0.000 0.191 17 N C 1.542 177.049 175.510 -0.005 0.000 1.161 17 N CA 0.988 54.056 53.050 0.029 0.000 0.863 17 N CB 0.331 38.831 38.487 0.022 0.000 0.980 17 N HN 0.712 nan 8.380 nan 0.000 0.458 18 K N 0.954 121.349 120.400 -0.009 0.000 2.365 18 K HA 0.132 4.452 4.320 0.000 0.000 0.195 18 K C 1.931 178.523 176.600 -0.013 0.000 1.079 18 K CA 0.079 56.327 56.287 -0.065 0.000 0.979 18 K CB 0.362 32.733 32.500 -0.215 0.000 0.929 18 K HN 0.089 nan 8.250 nan 0.000 0.523 19 I N -2.067 118.524 120.570 0.034 0.000 2.716 19 I HA 0.133 4.303 4.170 0.000 0.000 0.259 19 I C 2.143 178.263 176.117 0.005 0.000 1.172 19 I CA 0.764 62.081 61.300 0.028 0.000 1.478 19 I CB -0.269 37.742 38.000 0.019 0.000 1.104 19 I HN -0.055 nan 8.210 nan 0.000 0.439 20 A N 1.547 124.370 122.820 0.005 0.000 1.908 20 A HA -0.178 4.142 4.320 0.000 0.000 0.218 20 A C 2.158 179.741 177.584 -0.002 0.000 1.181 20 A CA 1.480 53.517 52.037 -0.000 0.000 0.627 20 A CB -0.583 18.419 19.000 0.004 0.000 0.818 20 A HN 0.538 nan 8.150 nan 0.000 0.445 21 Q N -0.210 119.587 119.800 -0.004 0.000 2.557 21 Q HA 0.127 4.467 4.340 0.000 0.000 0.217 21 Q C -0.054 175.946 176.000 -0.000 0.000 0.978 21 Q CA 0.331 56.131 55.803 -0.005 0.000 0.950 21 Q CB -0.628 28.102 28.738 -0.013 0.000 0.991 21 Q HN 0.634 nan 8.270 nan 0.000 0.533 22 L N 1.888 123.113 121.223 0.003 0.000 2.305 22 L HA 0.204 4.544 4.340 0.000 0.000 0.281 22 L C 0.827 177.702 176.870 0.008 0.000 1.085 22 L CA -0.014 54.831 54.840 0.008 0.000 0.813 22 L CB 0.560 42.624 42.059 0.010 0.000 1.157 22 L HN 0.305 nan 8.230 nan 0.000 0.436 23 N N -0.358 118.350 118.700 0.013 0.000 2.286 23 N HA 0.097 4.837 4.740 0.000 0.000 0.245 23 N C -0.835 174.689 175.510 0.024 0.000 1.363 23 N CA -0.435 52.624 53.050 0.015 0.000 0.822 23 N CB 0.954 39.448 38.487 0.013 0.000 1.345 23 N HN 0.392 nan 8.380 nan 0.000 0.494 24 T N 1.172 115.743 114.554 0.029 0.000 2.949 24 T HA 0.166 4.516 4.350 0.000 0.000 0.300 24 T C 0.741 175.472 174.700 0.051 0.000 0.988 24 T CA -0.541 61.584 62.100 0.042 0.000 0.993 24 T CB 2.196 71.089 68.868 0.040 0.000 0.984 24 T HN 0.099 nan 8.240 nan 0.000 0.442 25 L N 3.353 124.613 121.223 0.061 0.000 2.081 25 L HA -0.057 4.283 4.340 0.000 0.000 0.212 25 L C 2.295 179.228 176.870 0.105 0.000 1.080 25 L CA 2.037 56.915 54.840 0.064 0.000 0.754 25 L CB -0.338 41.769 42.059 0.080 0.000 0.893 25 L HN 0.828 nan 8.230 nan 0.000 0.433 26 E N -0.456 119.812 120.200 0.114 0.000 2.072 26 E HA -0.242 4.108 4.350 0.000 0.000 0.191 26 E C 2.194 178.856 176.600 0.103 0.000 0.985 26 E CA 1.682 58.156 56.400 0.123 0.000 0.801 26 E CB -0.015 29.733 29.700 0.081 0.000 0.750 26 E HN 0.571 nan 8.360 nan 0.000 0.452 27 K N 0.943 121.387 120.400 0.074 0.000 1.967 27 K HA 0.028 4.348 4.320 0.000 0.000 0.212 27 K C 2.260 178.909 176.600 0.081 0.000 1.044 27 K CA 1.508 57.832 56.287 0.063 0.000 0.942 27 K CB -1.471 31.055 32.500 0.044 0.000 0.726 27 K HN 0.304 nan 8.250 nan 0.000 0.440 28 A N 1.171 124.030 122.820 0.066 0.000 1.873 28 A HA 0.107 4.427 4.320 0.000 0.000 0.218 28 A C 2.794 180.427 177.584 0.081 0.000 1.193 28 A CA 2.975 55.045 52.037 0.055 0.000 0.629 28 A CB -1.212 17.797 19.000 0.016 0.000 0.826 28 A HN 1.241 nan 8.150 nan 0.000 0.447 29 A N -0.782 122.099 122.820 0.102 0.000 2.042 29 A HA -0.221 4.099 4.320 0.000 0.000 0.222 29 A C 1.949 179.757 177.584 0.373 0.000 1.167 29 A CA 2.435 54.560 52.037 0.147 0.000 0.649 29 A CB -0.451 18.669 19.000 0.199 0.000 0.809 29 A HN 0.610 nan 8.150 nan 0.000 0.457 30 E N -0.630 119.758 120.200 0.314 0.000 2.076 30 E HA -0.077 4.273 4.350 0.000 0.000 0.190 30 E C 1.968 178.681 176.600 0.188 0.000 0.979 30 E CA 1.282 57.822 56.400 0.234 0.000 0.807 30 E CB -0.395 29.350 29.700 0.074 0.000 0.761 30 E HN 0.575 nan 8.360 nan 0.000 0.454 31 M N -0.277 119.419 119.600 0.160 0.000 2.080 31 M HA -0.158 4.322 4.480 0.000 0.000 0.260 31 M C 1.998 178.432 176.300 0.224 0.000 1.068 31 M CA 1.364 56.776 55.300 0.188 0.000 1.109 31 M CB -0.170 32.533 32.600 0.172 0.000 1.342 31 M HN 0.332 nan 8.290 nan 0.000 0.405 32 L N 1.038 122.350 121.223 0.148 0.000 1.971 32 L HA -0.257 4.083 4.340 0.000 0.000 0.215 32 L C 2.332 179.300 176.870 0.162 0.000 1.072 32 L CA 2.281 57.186 54.840 0.108 0.000 0.758 32 L CB -0.868 41.184 42.059 -0.012 0.000 0.889 32 L HN 0.279 nan 8.230 nan 0.000 0.433 33 K N -0.684 119.807 120.400 0.151 0.000 2.074 33 K HA -0.280 4.040 4.320 0.000 0.000 0.209 33 K C 2.205 178.891 176.600 0.143 0.000 1.048 33 K CA 2.052 58.426 56.287 0.144 0.000 0.926 33 K CB -0.443 32.219 32.500 0.271 0.000 0.713 33 K HN 0.473 nan 8.250 nan 0.000 0.444 34 Q N -0.718 119.186 119.800 0.173 0.000 2.137 34 Q HA 0.001 4.341 4.340 0.000 0.000 0.198 34 Q C 1.858 177.976 176.000 0.197 0.000 0.960 34 Q CA 1.504 57.399 55.803 0.154 0.000 0.847 34 Q CB -0.492 28.341 28.738 0.158 0.000 0.915 34 Q HN 0.409 nan 8.270 nan 0.000 0.448 35 F N 0.568 120.600 119.950 0.136 0.000 2.216 35 F HA -0.100 4.427 4.527 0.000 0.000 0.300 35 F C 1.704 177.591 175.800 0.145 0.000 1.085 35 F CA 1.345 59.447 58.000 0.168 0.000 1.326 35 F CB 0.157 39.183 39.000 0.043 0.000 1.027 35 F HN 0.028 nan 8.300 nan 0.000 0.497 36 R N -0.956 119.683 120.500 0.232 0.000 2.275 36 R HA -0.021 4.319 4.340 0.000 0.000 0.199 36 R C 1.764 178.066 176.300 0.003 0.000 0.989 36 R CA 0.607 56.773 56.100 0.110 0.000 1.016 36 R CB -0.070 30.292 30.300 0.103 0.000 0.918 36 R HN 0.300 nan 8.270 nan 0.000 0.473 37 M N 0.088 119.686 119.600 -0.003 0.000 2.394 37 M HA -0.005 4.475 4.480 0.000 0.000 0.266 37 M C 0.860 177.071 176.300 -0.148 0.000 1.098 37 M CA 1.338 56.615 55.300 -0.039 0.000 1.149 37 M CB -0.175 32.423 32.600 -0.003 0.000 1.369 37 M HN -0.006 nan 8.290 nan 0.000 0.450 38 D N -0.934 119.316 120.400 -0.250 0.000 2.305 38 D HA -0.015 4.625 4.640 0.000 0.000 0.206 38 D C 0.811 176.514 176.300 -0.995 0.000 0.974 38 D CA 0.994 54.644 54.000 -0.583 0.000 0.871 38 D CB 0.157 40.542 40.800 -0.691 0.000 0.947 38 D HN 0.489 nan 8.370 nan 0.000 0.516 39 H N -1.350 117.401 119.070 -0.532 0.000 3.398 39 H HA 0.159 4.715 4.556 0.000 0.000 0.260 39 H C 0.251 175.037 175.328 -0.904 0.000 1.189 39 H CA -0.154 55.449 56.048 -0.742 0.000 1.145 39 H CB 0.707 29.917 29.762 -0.919 0.000 1.599 39 H HN -0.058 nan 8.280 nan 0.000 0.615 40 T N -0.500 113.781 114.554 -0.455 0.000 2.932 40 T HA 0.563 4.913 4.350 0.000 0.000 0.289 40 T C 0.151 174.700 174.700 -0.253 0.000 1.039 40 T CA 0.032 61.913 62.100 -0.365 0.000 1.024 40 T CB 2.436 71.264 68.868 -0.067 0.000 1.090 40 T HN 0.590 nan 8.240 nan 0.000 0.496 41 T N -0.230 114.212 114.554 -0.187 0.000 0.541 41 T HA -0.078 4.272 4.350 0.000 0.000 0.774 41 T C -2.380 172.192 174.700 -0.213 0.000 0.992 41 T CA 0.016 62.005 62.100 -0.185 0.000 4.077 41 T CB -2.212 66.542 68.868 -0.189 0.000 2.303 41 T HN 0.558 nan 8.240 nan 0.000 0.398 42 P HA 0.251 nan 4.420 nan 0.000 0.242 42 P C 0.628 178.030 177.300 0.171 0.000 1.197 42 P CA 0.411 63.468 63.100 -0.072 0.000 0.765 42 P CB -0.129 31.480 31.700 -0.153 0.000 0.936 43 F N -0.545 119.394 119.950 -0.019 0.000 2.661 43 F HA 0.200 4.727 4.527 -0.000 0.000 0.306 43 F C 1.462 177.205 175.800 -0.096 0.000 1.094 43 F CA -1.185 56.801 58.000 -0.022 0.000 1.254 43 F CB -0.739 38.262 39.000 0.002 0.000 1.040 43 F HN -0.109 nan 8.300 nan 0.000 0.562 44 R N 0.352 120.821 120.500 -0.052 0.000 2.919 44 R HA -0.097 4.243 4.340 0.000 0.000 0.271 44 R C 0.391 176.589 176.300 -0.169 0.000 0.995 44 R CA 0.483 56.442 56.100 -0.236 0.000 1.158 44 R CB -0.058 29.919 30.300 -0.537 0.000 1.071 44 R HN 0.255 nan 8.270 nan 0.000 0.476 45 N N -0.991 117.563 118.700 -0.242 0.000 2.446 45 N HA -0.057 4.683 4.740 0.000 0.000 0.179 45 N C -0.377 175.052 175.510 -0.134 0.000 1.054 45 N CA 0.714 53.666 53.050 -0.162 0.000 0.905 45 N CB 0.273 38.650 38.487 -0.184 0.000 0.973 45 N HN 0.734 nan 8.380 nan 0.000 0.448 46 S N -1.572 113.999 115.700 -0.214 0.000 2.656 46 S HA 0.247 4.717 4.470 0.000 0.000 0.265 46 S C -1.410 173.109 174.600 -0.136 0.000 1.132 46 S CA -0.827 57.336 58.200 -0.062 0.000 0.819 46 S CB 0.508 63.669 63.200 -0.064 0.000 1.119 46 S HN 0.076 nan 8.310 nan 0.000 0.476 47 Y N 0.993 121.262 120.300 -0.052 0.000 2.715 47 Y HA 0.316 4.866 4.550 0.000 0.000 0.255 47 Y C 1.725 177.651 175.900 0.043 0.000 1.139 47 Y CA -0.307 57.785 58.100 -0.015 0.000 1.151 47 Y CB 0.386 38.845 38.460 -0.001 0.000 1.201 47 Y HN 0.876 nan 8.280 nan 0.000 0.556 48 E N -0.219 120.083 120.200 0.169 0.000 2.268 48 E HA -0.102 4.248 4.350 0.000 0.000 0.195 48 E C 0.980 177.689 176.600 0.182 0.000 0.995 48 E CA 1.190 57.690 56.400 0.167 0.000 0.836 48 E CB -0.038 29.754 29.700 0.154 0.000 0.763 48 E HN 0.477 nan 8.360 nan 0.000 0.491 49 L N 0.863 122.207 121.223 0.203 0.000 2.728 49 L HA 0.125 4.465 4.340 0.000 0.000 0.238 49 L C 1.334 178.360 176.870 0.260 0.000 1.143 49 L CA -0.115 54.830 54.840 0.174 0.000 0.937 49 L CB 0.200 42.268 42.059 0.015 0.000 1.225 49 L HN 0.026 nan 8.230 nan 0.000 0.507 50 D N 1.366 121.922 120.400 0.259 0.000 2.276 50 D HA -0.249 4.391 4.640 0.000 0.000 0.200 50 D C 1.415 177.912 176.300 0.329 0.000 1.004 50 D CA 1.496 55.712 54.000 0.360 0.000 0.898 50 D CB 0.260 41.266 40.800 0.344 0.000 0.906 50 D HN 0.188 nan 8.370 nan 0.000 0.457 51 N N -0.586 118.231 118.700 0.196 0.000 2.236 51 N HA 0.056 4.796 4.740 0.000 0.000 0.196 51 N C -0.019 175.513 175.510 0.036 0.000 1.114 51 N CA 0.229 53.334 53.050 0.090 0.000 0.859 51 N CB 0.843 39.362 38.487 0.053 0.000 0.982 51 N HN 0.264 nan 8.380 nan 0.000 0.493 52 D N -1.582 118.864 120.400 0.077 0.000 2.410 52 D HA -0.021 4.619 4.640 0.000 0.000 0.275 52 D C 1.488 177.836 176.300 0.080 0.000 1.152 52 D CA -0.080 53.947 54.000 0.045 0.000 0.825 52 D CB 0.236 41.065 40.800 0.047 0.000 1.312 52 D HN 0.247 nan 8.370 nan 0.000 0.532 53 Y N 1.702 122.027 120.300 0.041 0.000 2.097 53 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 53 Y C 2.092 178.070 175.900 0.131 0.000 1.152 53 Y CA 1.161 59.314 58.100 0.088 0.000 1.136 53 Y CB -1.022 37.430 38.460 -0.014 0.000 0.975 53 Y HN -0.153 nan 8.280 nan 0.000 0.498 54 L N -1.056 119.682 121.223 -0.808 0.000 2.021 54 L HA -0.253 4.087 4.340 0.000 0.000 0.215 54 L C 2.558 179.354 176.870 -0.123 0.000 1.074 54 L CA 2.303 56.848 54.840 -0.491 0.000 0.760 54 L CB -0.845 40.892 42.059 -0.537 0.000 0.889 54 L HN 0.548 nan 8.230 nan 0.000 0.433 55 W N 0.736 121.896 121.300 -0.233 0.000 2.379 55 W HA -0.159 4.501 4.660 0.000 0.000 0.307 55 W C 2.338 178.747 176.519 -0.183 0.000 1.200 55 W CA 1.409 58.659 57.345 -0.159 0.000 1.297 55 W CB -0.109 29.288 29.460 -0.105 0.000 1.140 55 W HN -0.030 nan 8.180 nan 0.000 0.507 56 I N 0.600 121.209 120.570 0.066 0.000 2.099 56 I HA -0.370 3.800 4.170 0.000 0.000 0.239 56 I C 2.542 178.318 176.117 -0.568 0.000 1.066 56 I CA 2.211 63.344 61.300 -0.279 0.000 1.324 56 I CB -1.020 36.726 38.000 -0.424 0.000 1.037 56 I HN 0.095 nan 8.210 nan 0.000 0.401 57 E N 1.420 121.318 120.200 -0.503 0.000 2.147 57 E HA -0.317 4.033 4.350 0.000 0.000 0.199 57 E C 2.153 178.540 176.600 -0.354 0.000 1.005 57 E CA 1.625 57.756 56.400 -0.448 0.000 0.810 57 E CB -0.061 29.624 29.700 -0.024 0.000 0.736 57 E HN 0.521 nan 8.360 nan 0.000 0.460 58 A N 1.368 123.985 122.820 -0.339 0.000 1.877 58 A HA -0.188 4.132 4.320 0.000 0.000 0.216 58 A C 2.100 179.443 177.584 -0.401 0.000 1.186 58 A CA 1.621 53.453 52.037 -0.343 0.000 0.620 58 A CB -0.361 18.414 19.000 -0.375 0.000 0.822 58 A HN 0.095 nan 8.150 nan 0.000 0.443 59 K N -0.635 119.443 120.400 -0.538 0.000 2.147 59 K HA -0.074 4.246 4.320 0.000 0.000 0.205 59 K C 1.751 178.160 176.600 -0.318 0.000 1.049 59 K CA 0.965 56.967 56.287 -0.475 0.000 0.936 59 K CB -0.601 31.550 32.500 -0.581 0.000 0.722 59 K HN 0.407 nan 8.250 nan 0.000 0.446 60 L N 1.488 122.509 121.223 -0.337 0.000 2.109 60 L HA -0.098 4.242 4.340 0.000 0.000 0.207 60 L C 2.113 178.858 176.870 -0.207 0.000 1.086 60 L CA 1.462 56.150 54.840 -0.253 0.000 0.760 60 L CB -0.382 41.485 42.059 -0.321 0.000 0.910 60 L HN 0.194 nan 8.230 nan 0.000 0.437 61 E N -0.417 119.645 120.200 -0.230 0.000 2.110 61 E HA -0.241 4.109 4.350 0.000 0.000 0.193 61 E C 1.960 178.455 176.600 -0.176 0.000 0.988 61 E CA 1.326 57.606 56.400 -0.200 0.000 0.804 61 E CB -0.145 29.431 29.700 -0.205 0.000 0.745 61 E HN 0.590 nan 8.360 nan 0.000 0.458 62 E N 0.969 121.059 120.200 -0.182 0.000 2.085 62 E HA -0.220 4.130 4.350 0.000 0.000 0.194 62 E C 2.037 178.567 176.600 -0.116 0.000 0.994 62 E CA 1.043 57.354 56.400 -0.148 0.000 0.801 62 E CB -0.043 29.556 29.700 -0.169 0.000 0.743 62 E HN -0.034 nan 8.360 nan 0.000 0.453 63 K N 0.930 121.260 120.400 -0.117 0.000 1.984 63 K HA -0.092 4.228 4.320 0.000 0.000 0.209 63 K C 1.978 178.531 176.600 -0.080 0.000 1.046 63 K CA 0.874 57.111 56.287 -0.082 0.000 0.934 63 K CB -0.444 32.014 32.500 -0.071 0.000 0.717 63 K HN -0.076 nan 8.250 nan 0.000 0.438 64 V N 0.987 120.842 119.914 -0.099 0.000 2.944 64 V HA -0.236 3.884 4.120 0.000 0.000 0.265 64 V C 2.003 178.010 176.094 -0.146 0.000 1.125 64 V CA 1.760 63.992 62.300 -0.114 0.000 1.145 64 V CB -0.932 30.809 31.823 -0.137 0.000 0.725 64 V HN 0.446 nan 8.190 nan 0.000 0.510 65 A N -0.409 122.337 122.820 -0.124 0.000 1.881 65 A HA 0.005 4.325 4.320 0.000 0.000 0.210 65 A C 2.282 179.845 177.584 -0.035 0.000 1.239 65 A CA 1.188 53.162 52.037 -0.105 0.000 0.629 65 A CB -0.481 18.467 19.000 -0.088 0.000 0.906 65 A HN 0.245 nan 8.150 nan 0.000 0.460 66 V N 0.872 120.769 119.914 -0.029 0.000 2.287 66 V HA -0.297 3.823 4.120 0.000 0.000 0.248 66 V C 2.625 178.723 176.094 0.007 0.000 1.053 66 V CA 2.155 64.453 62.300 -0.003 0.000 1.027 66 V CB -0.997 30.814 31.823 -0.019 0.000 0.646 66 V HN 0.549 nan 8.190 nan 0.000 0.447 67 L N -0.115 121.098 121.223 -0.016 0.000 2.012 67 L HA -0.264 4.076 4.340 0.000 0.000 0.210 67 L C 2.602 179.466 176.870 -0.010 0.000 1.073 67 L CA 2.258 57.095 54.840 -0.005 0.000 0.748 67 L CB -0.785 41.266 42.059 -0.013 0.000 0.891 67 L HN 0.315 nan 8.230 nan 0.000 0.431 68 K N 0.307 120.652 120.400 -0.091 0.000 2.211 68 K HA -0.205 4.115 4.320 0.000 0.000 0.204 68 K C 2.036 178.626 176.600 -0.017 0.000 1.047 68 K CA 1.279 57.416 56.287 -0.250 0.000 0.935 68 K CB -0.005 32.207 32.500 -0.479 0.000 0.728 68 K HN 0.320 nan 8.250 nan 0.000 0.452 69 A N 1.315 124.242 122.820 0.178 0.000 1.854 69 A HA -0.061 4.259 4.320 0.000 0.000 0.214 69 A C 1.827 179.497 177.584 0.143 0.000 1.192 69 A CA 0.970 53.172 52.037 0.274 0.000 0.611 69 A CB -0.325 18.762 19.000 0.143 0.000 0.832 69 A HN 0.283 nan 8.150 nan 0.000 0.442 70 R N -0.440 120.114 120.500 0.091 0.000 2.343 70 R HA 0.200 4.540 4.340 0.000 0.000 0.202 70 R C 1.323 177.693 176.300 0.116 0.000 1.023 70 R CA 0.389 56.535 56.100 0.076 0.000 1.084 70 R CB -0.206 30.122 30.300 0.047 0.000 0.956 70 R HN 0.555 nan 8.270 nan 0.000 0.478 71 A N 0.407 123.335 122.820 0.180 0.000 2.083 71 A HA 0.278 4.598 4.320 0.000 0.000 0.209 71 A C 0.532 178.361 177.584 0.408 0.000 1.969 71 A CA -0.347 51.851 52.037 0.268 0.000 0.933 71 A CB -0.225 18.955 19.000 0.299 0.000 1.304 71 A HN 0.098 nan 8.150 nan 0.000 0.621 72 F N 1.758 121.793 119.950 0.141 0.000 2.527 72 F HA 0.167 4.694 4.527 0.000 0.000 0.316 72 F C 0.859 176.746 175.800 0.145 0.000 1.258 72 F CA 0.049 58.141 58.000 0.154 0.000 1.314 72 F CB 0.355 39.479 39.000 0.207 0.000 1.200 72 F HN 0.529 nan 8.300 nan 0.000 0.577 73 N N -0.822 118.056 118.700 0.296 0.000 2.430 73 N HA 0.145 4.885 4.740 0.000 0.000 0.298 73 N C -0.082 175.561 175.510 0.222 0.000 1.130 73 N CA -0.733 52.426 53.050 0.182 0.000 0.894 73 N CB 0.626 39.168 38.487 0.092 0.000 1.209 73 N HN 0.532 nan 8.380 nan 0.000 0.503 74 E N -0.191 120.094 120.200 0.143 0.000 2.301 74 E HA -0.211 4.139 4.350 0.000 0.000 0.202 74 E C 0.942 177.669 176.600 0.213 0.000 1.017 74 E CA 1.365 57.847 56.400 0.137 0.000 0.831 74 E CB -0.248 29.492 29.700 0.066 0.000 0.742 74 E HN 0.478 nan 8.360 nan 0.000 0.491 75 V N 1.216 121.244 119.914 0.190 0.000 2.535 75 V HA -0.146 3.974 4.120 0.000 0.000 0.246 75 V C 1.766 178.048 176.094 0.314 0.000 1.045 75 V CA 1.520 63.939 62.300 0.199 0.000 1.058 75 V CB -0.211 31.651 31.823 0.065 0.000 0.689 75 V HN 0.117 nan 8.190 nan 0.000 0.461 76 D N -0.222 120.344 120.400 0.277 0.000 2.137 76 D HA -0.089 4.551 4.640 0.000 0.000 0.202 76 D C 1.864 178.491 176.300 0.545 0.000 0.970 76 D CA 0.890 55.077 54.000 0.312 0.000 0.837 76 D CB -0.197 40.620 40.800 0.029 0.000 0.981 76 D HN 0.387 nan 8.370 nan 0.000 0.475 77 F N 1.976 122.189 119.950 0.438 0.000 2.411 77 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 77 F C 1.830 177.736 175.800 0.176 0.000 1.077 77 F CA 1.232 59.399 58.000 0.278 0.000 1.439 77 F CB 0.173 39.269 39.000 0.159 0.000 1.085 77 F HN -0.129 nan 8.300 nan 0.000 0.564 78 R N -2.469 118.281 120.500 0.417 0.000 2.316 78 R HA 0.126 4.466 4.340 0.000 0.000 0.201 78 R C 0.557 176.853 176.300 -0.006 0.000 0.888 78 R CA 0.587 56.804 56.100 0.195 0.000 1.041 78 R CB 0.031 30.413 30.300 0.136 0.000 1.115 78 R HN 0.349 nan 8.270 nan 0.000 0.559 79 H N -0.554 118.657 119.070 0.235 0.000 3.233 79 H HA 0.310 4.866 4.556 0.000 0.000 0.263 79 H C -0.382 174.947 175.328 0.003 0.000 1.168 79 H CA -0.225 55.897 56.048 0.123 0.000 1.159 79 H CB 0.848 30.676 29.762 0.111 0.000 1.593 79 H HN -0.160 nan 8.280 nan 0.000 0.580 80 K N 1.756 122.286 120.400 0.217 0.000 2.259 80 K HA 0.329 4.649 4.320 0.000 0.000 0.252 80 K C 0.077 176.823 176.600 0.244 0.000 0.936 80 K CA -0.572 55.841 56.287 0.209 0.000 0.810 80 K CB 1.557 34.185 32.500 0.214 0.000 1.143 80 K HN 0.200 nan 8.250 nan 0.000 0.427 81 T N -0.135 114.530 114.554 0.185 0.000 2.754 81 T HA 0.224 4.574 4.350 0.000 0.000 0.286 81 T C 1.204 175.989 174.700 0.143 0.000 0.997 81 T CA 0.004 62.161 62.100 0.096 0.000 0.982 81 T CB 1.195 70.139 68.868 0.126 0.000 1.027 81 T HN 0.575 nan 8.240 nan 0.000 0.529 82 A N -0.424 122.314 122.820 -0.136 0.000 2.168 82 A HA 0.238 4.558 4.320 0.000 0.000 0.215 82 A C 1.844 179.556 177.584 0.214 0.000 1.152 82 A CA 0.392 52.329 52.037 -0.167 0.000 0.716 82 A CB -0.960 17.814 19.000 -0.377 0.000 0.794 82 A HN 0.850 nan 8.150 nan 0.000 0.465 83 F N -1.622 118.408 119.950 0.133 0.000 2.530 83 F HA 0.264 4.791 4.527 -0.000 0.000 0.292 83 F C 2.006 177.889 175.800 0.139 0.000 1.109 83 F CA 0.443 58.512 58.000 0.114 0.000 1.450 83 F CB 0.515 39.554 39.000 0.066 0.000 1.114 83 F HN 0.430 nan 8.300 nan 0.000 0.560 84 G N 0.589 109.605 108.800 0.359 0.000 2.260 84 G HA2 -0.188 3.772 3.960 0.000 0.000 0.179 84 G HA3 -0.188 3.772 3.960 0.000 0.000 0.179 84 G C -0.228 174.761 174.900 0.149 0.000 1.002 84 G CA -0.614 44.604 45.100 0.197 0.000 0.677 84 G HN 0.295 nan 8.290 nan 0.000 0.486 85 E N 0.746 121.069 120.200 0.205 0.000 2.390 85 E HA 0.433 4.783 4.350 0.000 0.000 0.261 85 E C -0.467 176.187 176.600 0.090 0.000 1.076 85 E CA -0.306 56.188 56.400 0.157 0.000 0.905 85 E CB 0.981 30.824 29.700 0.239 0.000 0.984 85 E HN 0.243 nan 8.360 nan 0.000 0.427 86 D N 1.090 121.510 120.400 0.035 0.000 2.336 86 D HA 0.175 4.815 4.640 0.000 0.000 0.249 86 D C 0.657 176.892 176.300 -0.108 0.000 1.213 86 D CA 0.156 54.142 54.000 -0.023 0.000 0.870 86 D CB 0.777 41.562 40.800 -0.024 0.000 1.076 86 D HN 0.502 nan 8.370 nan 0.000 0.483 87 A N 5.175 127.872 122.820 -0.205 0.000 1.863 87 A HA -0.307 4.013 4.320 0.000 0.000 0.218 87 A C 1.995 179.250 177.584 -0.549 0.000 1.233 87 A CA 1.957 53.734 52.037 -0.433 0.000 0.655 87 A CB -0.674 17.879 19.000 -0.745 0.000 0.839 87 A HN 0.716 nan 8.150 nan 0.000 0.454 88 K N -0.475 119.460 120.400 -0.776 0.000 2.160 88 K HA -0.171 4.149 4.320 0.000 0.000 0.206 88 K C 2.167 178.691 176.600 -0.125 0.000 1.047 88 K CA 1.742 57.837 56.287 -0.321 0.000 0.930 88 K CB -0.201 32.281 32.500 -0.030 0.000 0.720 88 K HN 0.510 nan 8.250 nan 0.000 0.450 89 S N 0.377 116.001 115.700 -0.127 0.000 2.338 89 S HA -0.124 4.346 4.470 0.000 0.000 0.218 89 S C 1.992 176.544 174.600 -0.080 0.000 1.032 89 S CA 1.427 59.586 58.200 -0.069 0.000 0.999 89 S CB -0.352 62.822 63.200 -0.044 0.000 0.905 89 S HN 0.152 nan 8.310 nan 0.000 0.439 90 V N 2.637 122.484 119.914 -0.111 0.000 2.324 90 V HA -0.196 3.924 4.120 0.000 0.000 0.250 90 V C 2.298 178.294 176.094 -0.163 0.000 1.060 90 V CA 1.831 64.038 62.300 -0.155 0.000 1.042 90 V CB -0.955 30.669 31.823 -0.331 0.000 0.650 90 V HN 0.359 nan 8.190 nan 0.000 0.450 91 L N 0.949 122.089 121.223 -0.139 0.000 1.943 91 L HA -0.196 4.144 4.340 0.000 0.000 0.215 91 L C 2.169 178.946 176.870 -0.154 0.000 1.074 91 L CA 2.379 57.137 54.840 -0.137 0.000 0.759 91 L CB -1.327 40.733 42.059 0.001 0.000 0.888 91 L HN 0.293 nan 8.230 nan 0.000 0.433 92 D N -0.002 120.348 120.400 -0.083 0.000 2.172 92 D HA -0.194 4.446 4.640 0.000 0.000 0.196 92 D C 2.087 178.337 176.300 -0.084 0.000 0.999 92 D CA 1.522 55.481 54.000 -0.069 0.000 0.856 92 D CB -0.720 40.061 40.800 -0.033 0.000 0.934 92 D HN 0.618 nan 8.370 nan 0.000 0.453 93 G N -0.151 108.599 108.800 -0.083 0.000 2.433 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 93 G C 1.727 176.574 174.900 -0.088 0.000 1.186 93 G CA 1.507 46.569 45.100 -0.064 0.000 0.779 93 G HN 0.254 nan 8.290 nan 0.000 0.543 94 T N 0.911 115.374 114.554 -0.152 0.000 2.821 94 T HA -0.075 4.275 4.350 0.000 0.000 0.267 94 T C 2.544 177.107 174.700 -0.229 0.000 1.046 94 T CA 1.109 63.087 62.100 -0.204 0.000 1.139 94 T CB -0.186 68.443 68.868 -0.399 0.000 0.871 94 T HN 0.064 nan 8.240 nan 0.000 0.454 95 V N 1.758 121.525 119.914 -0.245 0.000 2.490 95 V HA -0.157 3.963 4.120 0.000 0.000 0.250 95 V C 2.838 178.859 176.094 -0.122 0.000 1.061 95 V CA 1.489 63.669 62.300 -0.201 0.000 1.064 95 V CB -1.258 30.461 31.823 -0.174 0.000 0.670 95 V HN 0.517 nan 8.190 nan 0.000 0.461 96 A N 0.256 123.019 122.820 -0.094 0.000 1.858 96 A HA -0.230 4.090 4.320 0.000 0.000 0.216 96 A C 2.310 179.867 177.584 -0.045 0.000 1.190 96 A CA 1.976 53.979 52.037 -0.057 0.000 0.617 96 A CB -0.469 18.506 19.000 -0.042 0.000 0.827 96 A HN 0.519 nan 8.150 nan 0.000 0.443 97 K N -1.450 118.924 120.400 -0.043 0.000 2.074 97 K HA -0.218 4.102 4.320 0.000 0.000 0.209 97 K C 2.075 178.661 176.600 -0.023 0.000 1.048 97 K CA 1.799 58.074 56.287 -0.021 0.000 0.926 97 K CB -0.321 32.174 32.500 -0.008 0.000 0.713 97 K HN 0.473 nan 8.250 nan 0.000 0.444 98 M N 1.943 121.512 119.600 -0.052 0.000 2.067 98 M HA -0.139 4.341 4.480 0.000 0.000 0.260 98 M C 1.244 177.524 176.300 -0.034 0.000 1.069 98 M CA 1.722 56.993 55.300 -0.049 0.000 1.117 98 M CB -0.312 32.227 32.600 -0.101 0.000 1.334 98 M HN 0.039 nan 8.290 nan 0.000 0.407 99 N N 0.090 118.764 118.700 -0.043 0.000 2.573 99 N HA -0.016 4.724 4.740 0.000 0.000 0.187 99 N C 1.159 176.660 175.510 -0.016 0.000 1.107 99 N CA 1.194 54.226 53.050 -0.030 0.000 0.918 99 N CB -0.242 38.223 38.487 -0.036 0.000 0.966 99 N HN 0.531 nan 8.380 nan 0.000 0.448 100 A N 0.212 123.025 122.820 -0.011 0.000 2.252 100 A HA 0.441 4.761 4.320 0.000 0.000 0.213 100 A C 1.063 178.653 177.584 0.011 0.000 1.188 100 A CA -0.127 51.909 52.037 -0.000 0.000 0.863 100 A CB 0.044 19.043 19.000 -0.000 0.000 0.893 100 A HN 0.198 nan 8.150 nan 0.000 0.495 101 A N 0.668 123.496 122.820 0.013 0.000 2.565 101 A HA 0.308 4.628 4.320 0.000 0.000 0.237 101 A C 1.112 178.716 177.584 0.033 0.000 1.053 101 A CA 0.082 52.136 52.037 0.029 0.000 0.755 101 A CB 0.332 19.351 19.000 0.030 0.000 0.980 101 A HN 0.249 nan 8.150 nan 0.000 0.506 102 K N 0.974 121.403 120.400 0.048 0.000 2.137 102 K HA 0.029 4.349 4.320 0.000 0.000 0.202 102 K C -0.012 176.629 176.600 0.069 0.000 1.052 102 K CA 1.284 57.603 56.287 0.053 0.000 0.961 102 K CB -0.097 32.437 32.500 0.057 0.000 0.741 102 K HN 0.963 nan 8.250 nan 0.000 0.452 103 D N -0.915 119.543 120.400 0.095 0.000 2.552 103 D HA 0.091 4.731 4.640 0.000 0.000 0.239 103 D C 0.545 176.876 176.300 0.050 0.000 1.139 103 D CA -0.734 53.335 54.000 0.116 0.000 0.914 103 D CB 0.950 41.913 40.800 0.273 0.000 1.461 103 D HN -0.113 nan 8.370 nan 0.000 0.462 104 K N -0.210 120.136 120.400 -0.089 0.000 2.211 104 K HA -0.138 4.182 4.320 0.000 0.000 0.204 104 K C 0.955 177.414 176.600 -0.234 0.000 1.047 104 K CA 0.893 57.044 56.287 -0.227 0.000 0.935 104 K CB -0.380 31.877 32.500 -0.405 0.000 0.728 104 K HN 0.491 nan 8.250 nan 0.000 0.452 105 W N 2.173 123.501 121.300 0.046 0.000 2.388 105 W HA -0.042 4.618 4.660 -0.000 0.000 0.294 105 W C 2.360 178.920 176.519 0.069 0.000 1.212 105 W CA 1.071 58.450 57.345 0.058 0.000 1.271 105 W CB -0.156 29.327 29.460 0.038 0.000 1.126 105 W HN 0.268 nan 8.180 nan 0.000 0.535 106 E N 0.559 120.910 120.200 0.252 0.000 2.072 106 E HA -0.149 4.201 4.350 0.000 0.000 0.190 106 E C 2.316 178.996 176.600 0.134 0.000 0.982 106 E CA 1.221 57.723 56.400 0.170 0.000 0.803 106 E CB -0.242 29.534 29.700 0.128 0.000 0.755 106 E HN 0.130 nan 8.360 nan 0.000 0.453 107 A N 2.160 125.038 122.820 0.096 0.000 1.859 107 A HA -0.317 4.003 4.320 0.000 0.000 0.217 107 A C 2.091 179.749 177.584 0.122 0.000 1.198 107 A CA 2.201 54.285 52.037 0.078 0.000 0.629 107 A CB -1.060 17.960 19.000 0.033 0.000 0.830 107 A HN 0.585 nan 8.150 nan 0.000 0.446 108 E N -0.163 120.100 120.200 0.106 0.000 2.147 108 E HA -0.265 4.085 4.350 0.000 0.000 0.199 108 E C 1.949 178.686 176.600 0.229 0.000 1.005 108 E CA 2.183 58.661 56.400 0.130 0.000 0.810 108 E CB -0.526 29.231 29.700 0.095 0.000 0.736 108 E HN 0.526 nan 8.360 nan 0.000 0.460 109 K N 1.641 122.198 120.400 0.261 0.000 2.057 109 K HA -0.031 4.289 4.320 0.000 0.000 0.206 109 K C 2.047 178.797 176.600 0.250 0.000 1.050 109 K CA 1.551 58.017 56.287 0.297 0.000 0.935 109 K CB -0.920 31.710 32.500 0.218 0.000 0.715 109 K HN 0.302 nan 8.250 nan 0.000 0.439 110 I N -0.226 120.463 120.570 0.198 0.000 2.142 110 I HA -0.248 3.922 4.170 0.000 0.000 0.240 110 I C 2.804 179.059 176.117 0.230 0.000 1.078 110 I CA 1.357 62.760 61.300 0.173 0.000 1.343 110 I CB -0.349 37.705 38.000 0.089 0.000 1.046 110 I HN 0.494 nan 8.210 nan 0.000 0.405 111 H N 1.630 120.771 119.070 0.118 0.000 2.267 111 H HA -0.155 4.401 4.556 0.000 0.000 0.297 111 H C 2.329 177.775 175.328 0.197 0.000 1.080 111 H CA 2.069 58.194 56.048 0.128 0.000 1.278 111 H CB -0.252 29.544 29.762 0.058 0.000 1.365 111 H HN 0.247 nan 8.280 nan 0.000 0.489 112 I N -0.158 120.614 120.570 0.337 0.000 2.208 112 I HA -0.219 3.951 4.170 0.000 0.000 0.245 112 I C 2.879 179.151 176.117 0.258 0.000 1.097 112 I CA 1.236 62.670 61.300 0.223 0.000 1.363 112 I CB -0.702 37.356 38.000 0.096 0.000 1.051 112 I HN 0.289 nan 8.210 nan 0.000 0.413 113 G N 0.743 109.716 108.800 0.288 0.000 2.446 113 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 113 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 113 G C 1.601 176.679 174.900 0.297 0.000 1.168 113 G CA 0.600 45.857 45.100 0.261 0.000 0.771 113 G HN 0.316 nan 8.290 nan 0.000 0.551 114 F N 1.766 121.843 119.950 0.212 0.000 2.091 114 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 114 F C 2.862 178.859 175.800 0.328 0.000 1.103 114 F CA 1.793 59.951 58.000 0.264 0.000 1.228 114 F CB -0.242 38.808 39.000 0.084 0.000 0.984 114 F HN 0.008 nan 8.300 nan 0.000 0.477 115 R N -0.132 120.519 120.500 0.252 0.000 2.073 115 R HA -0.184 4.156 4.340 0.000 0.000 0.234 115 R C 2.281 178.667 176.300 0.145 0.000 1.134 115 R CA 1.886 58.137 56.100 0.252 0.000 0.952 115 R CB -0.692 29.806 30.300 0.330 0.000 0.850 115 R HN 0.456 nan 8.270 nan 0.000 0.433 116 Q N -0.148 119.723 119.800 0.119 0.000 2.135 116 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 116 Q C 2.056 178.050 176.000 -0.010 0.000 0.981 116 Q CA 1.591 57.431 55.803 0.062 0.000 0.856 116 Q CB -0.060 28.724 28.738 0.077 0.000 0.902 116 Q HN 0.366 nan 8.270 nan 0.000 0.425 117 A N 0.086 122.872 122.820 -0.056 0.000 1.831 117 A HA -0.109 4.211 4.320 0.000 0.000 0.213 117 A C 1.427 178.723 177.584 -0.481 0.000 1.223 117 A CA 0.979 52.847 52.037 -0.282 0.000 0.604 117 A CB -0.745 18.015 19.000 -0.399 0.000 0.878 117 A HN 0.381 nan 8.150 nan 0.000 0.450 118 Y N 0.164 120.340 120.300 -0.206 0.000 2.511 118 Y HA 0.197 4.747 4.550 -0.000 0.000 0.279 118 Y C 0.966 176.720 175.900 -0.244 0.000 1.157 118 Y CA 0.132 58.083 58.100 -0.249 0.000 1.300 118 Y CB -0.194 38.075 38.460 -0.319 0.000 1.052 118 Y HN 0.183 nan 8.280 nan 0.000 0.529 119 K N 2.885 123.206 120.400 -0.131 0.000 2.511 119 K HA -0.083 4.237 4.320 0.000 0.000 0.277 119 K C -2.535 173.733 176.600 -0.552 0.000 1.025 119 K CA -1.143 54.770 56.287 -0.625 0.000 1.112 119 K CB 0.237 32.526 32.500 -0.351 0.000 0.859 119 K HN -0.014 nan 8.250 nan 0.000 0.485 120 P HA -0.075 nan 4.420 nan 0.000 0.267 120 P C -2.263 174.833 177.300 -0.338 0.000 1.195 120 P CA -0.727 62.120 63.100 -0.422 0.000 0.773 120 P CB 0.156 31.624 31.700 -0.387 0.000 0.837 121 P HA -0.077 nan 4.420 nan 0.000 0.239 121 P C 1.138 178.223 177.300 -0.358 0.000 1.184 121 P CA 0.729 63.644 63.100 -0.310 0.000 0.760 121 P CB -0.223 31.311 31.700 -0.278 0.000 0.884 122 I N -0.933 119.420 120.570 -0.362 0.000 2.036 122 I HA -0.167 4.003 4.170 0.000 0.000 0.231 122 I C 1.519 177.489 176.117 -0.246 0.000 1.044 122 I CA 1.406 62.467 61.300 -0.399 0.000 1.315 122 I CB -1.319 36.402 38.000 -0.465 0.000 1.051 122 I HN 0.128 nan 8.210 nan 0.000 0.391 123 M N 1.374 120.909 119.600 -0.109 0.000 2.288 123 M HA 0.257 4.737 4.480 0.000 0.000 0.334 123 M C -2.357 173.932 176.300 -0.018 0.000 1.150 123 M CA -1.363 53.949 55.300 0.019 0.000 1.118 123 M CB 1.471 34.184 32.600 0.189 0.000 1.501 123 M HN -0.193 nan 8.290 nan 0.000 0.462 124 P HA 0.006 nan 4.420 nan 0.000 0.271 124 P C 0.865 178.245 177.300 0.133 0.000 1.226 124 P CA -0.379 62.754 63.100 0.055 0.000 0.765 124 P CB 0.505 32.302 31.700 0.162 0.000 0.835 125 V N 1.958 121.900 119.914 0.047 0.000 2.257 125 V HA -0.417 3.703 4.120 0.000 0.000 0.257 125 V C 1.787 177.962 176.094 0.136 0.000 1.077 125 V CA 2.251 64.600 62.300 0.082 0.000 1.063 125 V CB -1.537 30.302 31.823 0.027 0.000 0.664 125 V HN 0.468 nan 8.190 nan 0.000 0.450 126 N N -0.069 118.655 118.700 0.042 0.000 2.061 126 N HA -0.207 4.533 4.740 0.000 0.000 0.193 126 N C 1.808 177.258 175.510 -0.100 0.000 1.030 126 N CA 2.599 55.602 53.050 -0.079 0.000 0.856 126 N CB -0.501 37.848 38.487 -0.231 0.000 1.023 126 N HN 0.754 nan 8.380 nan 0.000 0.424 127 Y N -0.275 120.068 120.300 0.072 0.000 2.286 127 Y HA -0.059 4.492 4.550 0.000 0.000 0.293 127 Y C 2.218 178.206 175.900 0.146 0.000 1.124 127 Y CA 0.407 58.553 58.100 0.077 0.000 1.178 127 Y CB -0.539 37.959 38.460 0.063 0.000 1.010 127 Y HN -0.050 nan 8.280 nan 0.000 0.536 128 F N 0.656 120.737 119.950 0.218 0.000 2.025 128 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 128 F C 1.971 177.885 175.800 0.190 0.000 1.132 128 F CA 1.767 59.898 58.000 0.217 0.000 1.191 128 F CB -0.670 38.387 39.000 0.095 0.000 0.963 128 F HN -0.103 nan 8.300 nan 0.000 0.481 129 L N -0.162 121.226 121.223 0.275 0.000 2.191 129 L HA -0.214 4.126 4.340 0.000 0.000 0.212 129 L C 2.131 179.011 176.870 0.018 0.000 1.103 129 L CA 1.432 56.351 54.840 0.131 0.000 0.769 129 L CB -0.829 41.317 42.059 0.145 0.000 0.908 129 L HN 0.237 nan 8.230 nan 0.000 0.438 130 D N 0.236 120.642 120.400 0.011 0.000 2.144 130 D HA -0.122 4.519 4.640 0.000 0.000 0.200 130 D C 2.067 178.321 176.300 -0.078 0.000 0.978 130 D CA 1.403 55.382 54.000 -0.034 0.000 0.833 130 D CB 0.094 40.870 40.800 -0.041 0.000 0.961 130 D HN 0.233 nan 8.370 nan 0.000 0.470 131 G N 0.089 108.827 108.800 -0.104 0.000 2.394 131 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 131 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 131 G C 1.631 176.344 174.900 -0.312 0.000 1.165 131 G CA 0.752 45.687 45.100 -0.275 0.000 0.784 131 G HN 0.258 nan 8.290 nan 0.000 0.535 132 E N 0.841 120.894 120.200 -0.245 0.000 2.130 132 E HA -0.202 4.148 4.350 0.000 0.000 0.196 132 E C 2.384 178.943 176.600 -0.069 0.000 0.998 132 E CA 1.449 57.753 56.400 -0.160 0.000 0.806 132 E CB -0.280 29.373 29.700 -0.079 0.000 0.738 132 E HN 0.541 nan 8.360 nan 0.000 0.459 133 R N -0.315 120.144 120.500 -0.068 0.000 2.115 133 R HA -0.106 4.234 4.340 0.000 0.000 0.226 133 R C 2.114 178.376 176.300 -0.063 0.000 1.100 133 R CA 1.547 57.622 56.100 -0.041 0.000 0.980 133 R CB -0.062 30.216 30.300 -0.036 0.000 0.875 133 R HN 0.264 nan 8.270 nan 0.000 0.445 134 Q N 0.241 119.971 119.800 -0.117 0.000 2.107 134 Q HA 0.044 4.384 4.340 0.000 0.000 0.195 134 Q C 2.304 178.211 176.000 -0.154 0.000 0.964 134 Q CA 0.968 56.694 55.803 -0.128 0.000 0.833 134 Q CB 0.070 28.718 28.738 -0.150 0.000 0.910 134 Q HN 0.294 nan 8.270 nan 0.000 0.465 135 L N 0.287 121.343 121.223 -0.278 0.000 2.079 135 L HA -0.142 4.198 4.340 0.000 0.000 0.210 135 L C 2.332 179.159 176.870 -0.072 0.000 1.081 135 L CA 1.266 55.897 54.840 -0.348 0.000 0.752 135 L CB -0.742 40.816 42.059 -0.835 0.000 0.896 135 L HN 0.367 nan 8.230 nan 0.000 0.433 136 G N -0.998 107.843 108.800 0.069 0.000 2.421 136 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 136 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 136 G C 1.571 176.515 174.900 0.074 0.000 1.143 136 G CA 1.054 46.297 45.100 0.239 0.000 0.784 136 G HN 0.283 nan 8.290 nan 0.000 0.541 137 T N 0.570 115.134 114.554 0.017 0.000 2.746 137 T HA -0.091 4.259 4.350 0.000 0.000 0.267 137 T C 2.437 177.132 174.700 -0.009 0.000 1.039 137 T CA 1.380 63.476 62.100 -0.007 0.000 1.142 137 T CB -0.059 68.795 68.868 -0.023 0.000 0.866 137 T HN 0.214 nan 8.240 nan 0.000 0.444 138 R N 1.122 121.615 120.500 -0.012 0.000 2.062 138 R HA 0.067 4.407 4.340 0.000 0.000 0.231 138 R C 2.224 178.524 176.300 -0.002 0.000 1.136 138 R CA 1.045 57.137 56.100 -0.014 0.000 0.948 138 R CB -1.286 28.998 30.300 -0.027 0.000 0.845 138 R HN 0.293 nan 8.270 nan 0.000 0.430 139 L N 0.381 121.622 121.223 0.030 0.000 2.051 139 L HA -0.183 4.157 4.340 0.000 0.000 0.214 139 L C 2.038 178.895 176.870 -0.021 0.000 1.076 139 L CA 2.020 56.874 54.840 0.024 0.000 0.758 139 L CB -0.466 41.645 42.059 0.088 0.000 0.890 139 L HN 0.332 nan 8.230 nan 0.000 0.433 140 M N -1.448 118.141 119.600 -0.019 0.000 2.156 140 M HA -0.178 4.302 4.480 0.000 0.000 0.264 140 M C 2.108 178.383 176.300 -0.041 0.000 1.067 140 M CA 1.584 56.859 55.300 -0.042 0.000 1.131 140 M CB -0.500 32.074 32.600 -0.043 0.000 1.368 140 M HN 0.257 nan 8.290 nan 0.000 0.416 141 E N 0.679 120.861 120.200 -0.030 0.000 2.130 141 E HA -0.200 4.150 4.350 0.000 0.000 0.196 141 E C 1.965 178.550 176.600 -0.025 0.000 0.998 141 E CA 1.165 57.549 56.400 -0.026 0.000 0.806 141 E CB -0.177 29.512 29.700 -0.020 0.000 0.738 141 E HN 0.495 nan 8.360 nan 0.000 0.459 142 L N -0.147 121.056 121.223 -0.034 0.000 2.034 142 L HA -0.084 4.256 4.340 0.000 0.000 0.203 142 L C 2.580 179.414 176.870 -0.061 0.000 1.074 142 L CA 0.864 55.677 54.840 -0.044 0.000 0.748 142 L CB -0.340 41.685 42.059 -0.057 0.000 0.905 142 L HN -0.018 nan 8.230 nan 0.000 0.439 143 R N 0.361 120.814 120.500 -0.079 0.000 2.083 143 R HA -0.132 4.208 4.340 0.000 0.000 0.237 143 R C 1.627 177.960 176.300 0.054 0.000 1.137 143 R CA 1.484 57.544 56.100 -0.067 0.000 0.951 143 R CB -0.379 29.883 30.300 -0.064 0.000 0.851 143 R HN 0.386 nan 8.270 nan 0.000 0.434 144 N N 0.767 119.475 118.700 0.012 0.000 2.515 144 N HA -0.049 4.691 4.740 0.000 0.000 0.191 144 N C -0.271 175.260 175.510 0.035 0.000 1.182 144 N CA 0.250 53.297 53.050 -0.005 0.000 0.879 144 N CB 0.054 38.468 38.487 -0.122 0.000 0.984 144 N HN 0.040 nan 8.380 nan 0.000 0.453 145 L N 2.140 123.385 121.223 0.035 0.000 2.315 145 L HA 0.170 4.510 4.340 0.000 0.000 0.283 145 L C 0.147 177.052 176.870 0.059 0.000 1.089 145 L CA 0.074 54.935 54.840 0.036 0.000 0.833 145 L CB -0.043 42.025 42.059 0.016 0.000 1.170 145 L HN 0.126 nan 8.230 nan 0.000 0.442 146 N N 3.735 122.484 118.700 0.081 0.000 2.714 146 N HA -0.347 4.393 4.740 0.000 0.000 0.252 146 N C 0.872 176.441 175.510 0.098 0.000 1.014 146 N CA 1.108 54.218 53.050 0.099 0.000 0.735 146 N CB -1.290 37.238 38.487 0.069 0.000 0.924 146 N HN 0.758 nan 8.380 nan 0.000 0.540 147 Y N -0.030 120.228 120.300 -0.070 0.000 2.181 147 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 147 Y C 1.533 177.238 175.900 -0.324 0.000 1.179 147 Y CA 2.059 60.007 58.100 -0.253 0.000 1.179 147 Y CB -0.191 38.011 38.460 -0.430 0.000 0.973 147 Y HN 0.410 nan 8.280 nan 0.000 0.519 148 Y N -1.250 119.089 120.300 0.066 0.000 2.462 148 Y HA 0.051 4.601 4.550 0.000 0.000 0.261 148 Y C 1.822 177.713 175.900 -0.014 0.000 1.146 148 Y CA 0.086 58.183 58.100 -0.005 0.000 1.283 148 Y CB -0.113 38.386 38.460 0.066 0.000 1.090 148 Y HN 0.034 nan 8.280 nan 0.000 0.526 149 D N 0.181 120.651 120.400 0.116 0.000 2.104 149 D HA -0.118 4.522 4.640 0.000 0.000 0.194 149 D C 0.590 176.918 176.300 0.047 0.000 0.994 149 D CA 1.374 55.421 54.000 0.078 0.000 0.830 149 D CB -0.526 40.313 40.800 0.065 0.000 0.959 149 D HN 0.078 nan 8.370 nan 0.000 0.452 150 T N 4.008 118.574 114.554 0.019 0.000 2.751 150 T HA 0.176 4.526 4.350 0.000 0.000 0.290 150 T C -2.183 172.525 174.700 0.014 0.000 0.919 150 T CA -1.116 60.996 62.100 0.020 0.000 1.136 150 T CB 1.094 69.978 68.868 0.027 0.000 0.875 150 T HN 0.084 nan 8.240 nan 0.000 0.532 151 P HA 0.126 nan 4.420 nan 0.000 0.269 151 P C 1.068 178.377 177.300 0.015 0.000 1.209 151 P CA -0.367 62.747 63.100 0.023 0.000 0.776 151 P CB 0.959 32.672 31.700 0.021 0.000 0.876 152 L N 1.254 122.485 121.223 0.014 0.000 2.089 152 L HA -0.267 4.073 4.340 0.000 0.000 0.213 152 L C 2.306 179.181 176.870 0.008 0.000 1.079 152 L CA 1.841 56.686 54.840 0.009 0.000 0.758 152 L CB -0.729 41.336 42.059 0.010 0.000 0.891 152 L HN 0.375 nan 8.230 nan 0.000 0.433 153 E N -0.170 120.034 120.200 0.006 0.000 2.058 153 E HA -0.258 4.093 4.350 0.000 0.000 0.194 153 E C 1.955 178.557 176.600 0.003 0.000 0.997 153 E CA 1.310 57.711 56.400 0.002 0.000 0.801 153 E CB -0.142 29.558 29.700 0.001 0.000 0.746 153 E HN 0.374 nan 8.360 nan 0.000 0.450 154 E N 0.522 120.726 120.200 0.007 0.000 2.015 154 E HA -0.148 4.202 4.350 0.000 0.000 0.191 154 E C 1.853 178.464 176.600 0.018 0.000 0.991 154 E CA 0.639 57.044 56.400 0.008 0.000 0.802 154 E CB -0.399 29.310 29.700 0.015 0.000 0.759 154 E HN 0.179 nan 8.360 nan 0.000 0.447 155 L N 1.007 122.251 121.223 0.035 0.000 2.129 155 L HA -0.169 4.171 4.340 0.000 0.000 0.212 155 L C 2.109 179.019 176.870 0.067 0.000 1.087 155 L CA 1.837 56.719 54.840 0.070 0.000 0.757 155 L CB -0.402 41.680 42.059 0.038 0.000 0.896 155 L HN 0.090 nan 8.230 nan 0.000 0.434 156 R N -0.904 119.616 120.500 0.033 0.000 2.115 156 R HA -0.117 4.223 4.340 0.000 0.000 0.230 156 R C 2.182 178.486 176.300 0.007 0.000 1.111 156 R CA 1.331 57.447 56.100 0.026 0.000 0.976 156 R CB -0.189 30.119 30.300 0.013 0.000 0.870 156 R HN 0.394 nan 8.270 nan 0.000 0.445 157 K N 0.609 121.002 120.400 -0.012 0.000 2.007 157 K HA -0.136 4.184 4.320 0.000 0.000 0.206 157 K C 2.188 178.730 176.600 -0.096 0.000 1.047 157 K CA 1.363 57.623 56.287 -0.045 0.000 0.937 157 K CB -0.052 32.420 32.500 -0.047 0.000 0.718 157 K HN 0.208 nan 8.250 nan 0.000 0.438 158 Q N 0.536 120.266 119.800 -0.116 0.000 2.077 158 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 158 Q C 2.194 177.993 176.000 -0.336 0.000 0.989 158 Q CA 1.451 57.060 55.803 -0.322 0.000 0.853 158 Q CB -0.229 28.366 28.738 -0.238 0.000 0.907 158 Q HN 0.091 nan 8.270 nan 0.000 0.418 159 R N 0.631 121.125 120.500 -0.010 0.000 2.148 159 R HA -0.066 4.274 4.340 0.000 0.000 0.227 159 R C 0.798 177.119 176.300 0.035 0.000 1.103 159 R CA 1.421 57.597 56.100 0.127 0.000 0.983 159 R CB -0.650 29.758 30.300 0.180 0.000 0.874 159 R HN 0.378 nan 8.270 nan 0.000 0.451 160 G N -0.378 108.408 108.800 -0.024 0.000 2.248 160 G HA2 -0.217 3.744 3.960 0.000 0.000 0.263 160 G HA3 -0.217 3.744 3.960 0.000 0.000 0.263 160 G C -0.196 174.707 174.900 0.005 0.000 1.082 160 G CA 0.306 45.388 45.100 -0.031 0.000 0.863 160 G HN 0.376 nan 8.290 nan 0.000 0.495 161 V N -0.166 119.759 119.914 0.018 0.000 2.863 161 V HA 0.735 4.855 4.120 0.000 0.000 0.307 161 V C 1.066 177.166 176.094 0.011 0.000 1.061 161 V CA -0.845 61.470 62.300 0.025 0.000 1.024 161 V CB 1.516 33.361 31.823 0.036 0.000 1.049 161 V HN 0.483 nan 8.190 nan 0.000 0.471 162 R N 4.484 124.990 120.500 0.010 0.000 2.287 162 R HA 0.396 4.736 4.340 0.000 0.000 0.327 162 R C -1.229 175.077 176.300 0.010 0.000 1.109 162 R CA -0.519 55.585 56.100 0.006 0.000 1.013 162 R CB 0.690 30.992 30.300 0.003 0.000 1.126 162 R HN 0.611 nan 8.270 nan 0.000 0.503 163 V N 6.360 126.280 119.914 0.010 0.000 2.458 163 V HA -0.073 4.047 4.120 0.000 0.000 0.287 163 V C 1.478 177.587 176.094 0.025 0.000 1.009 163 V CA 0.286 62.594 62.300 0.013 0.000 1.091 163 V CB 0.835 32.661 31.823 0.006 0.000 0.960 163 V HN 0.763 nan 8.190 nan 0.000 0.476 164 V N 2.851 122.789 119.914 0.040 0.000 2.795 164 V HA 0.313 4.433 4.120 0.000 0.000 0.243 164 V C 0.501 176.676 176.094 0.135 0.000 1.069 164 V CA 1.087 63.424 62.300 0.063 0.000 1.089 164 V CB 0.047 31.900 31.823 0.051 0.000 0.756 164 V HN 0.938 nan 8.190 nan 0.000 0.471 165 H N -0.518 118.551 119.070 -0.002 0.000 3.099 165 H HA 0.683 5.239 4.556 0.000 0.000 0.342 165 H C -1.642 173.687 175.328 0.002 0.000 1.054 165 H CA -0.724 55.323 56.048 -0.000 0.000 1.328 165 H CB 1.121 30.882 29.762 -0.001 0.000 1.876 165 H HN 0.338 nan 8.280 nan 0.000 0.495 166 L N 4.475 125.377 121.223 -0.534 0.000 2.362 166 L HA 0.555 4.895 4.340 0.000 0.000 0.271 166 L C -0.775 175.753 176.870 -0.571 0.000 1.002 166 L CA -0.736 53.840 54.840 -0.440 0.000 0.818 166 L CB 2.257 44.209 42.059 -0.178 0.000 1.298 166 L HN 0.673 nan 8.230 nan 0.000 0.420 167 Q N 2.305 121.888 119.800 -0.360 0.000 2.296 167 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 167 Q C -1.834 174.114 176.000 -0.087 0.000 0.936 167 Q CA -0.247 55.441 55.803 -0.192 0.000 0.834 167 Q CB 2.212 30.870 28.738 -0.134 0.000 1.340 167 Q HN 0.567 nan 8.270 nan 0.000 0.428 168 S N 4.406 120.076 115.700 -0.051 0.000 2.720 168 S HA 0.637 5.107 4.470 0.000 0.000 0.278 168 S C -2.110 172.483 174.600 -0.013 0.000 1.172 168 S CA -0.749 57.434 58.200 -0.028 0.000 1.019 168 S CB 0.946 64.129 63.200 -0.029 0.000 1.049 168 S HN 0.762 nan 8.310 nan 0.000 0.483 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.100 63.100 0.000 0.000 0.800 169 P CB 0.000 31.703 31.700 0.004 0.000 0.726