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 3mnr_1_P DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.612 176.600 0.019 0.000 1.382 16 E CA 0.000 56.407 56.400 0.012 0.000 0.976 16 E CB 0.000 29.707 29.700 0.012 0.000 0.812 17 V N 4.039 123.948 119.914 -0.008 0.000 2.370 17 V HA 0.368 4.512 4.120 0.040 0.000 0.283 17 V C -0.061 175.988 176.094 -0.076 0.000 1.023 17 V CA -0.576 61.715 62.300 -0.014 0.000 0.857 17 V CB 1.484 33.293 31.823 -0.023 0.000 0.985 17 V HN 0.535 nan 8.190 nan 0.000 0.443 18 E N 2.499 122.652 120.200 -0.080 0.000 2.197 18 E HA 0.491 4.865 4.350 0.040 0.000 0.281 18 E C -0.621 175.707 176.600 -0.454 0.000 0.995 18 E CA -0.417 55.807 56.400 -0.294 0.000 0.808 18 E CB 1.642 31.175 29.700 -0.279 0.000 1.093 18 E HN 0.635 nan 8.360 nan 0.000 0.394 19 T N 3.197 117.363 114.554 -0.646 0.000 2.797 19 T HA 0.504 4.878 4.350 0.040 0.000 0.279 19 T C -0.834 173.311 174.700 -0.926 0.000 0.991 19 T CA -0.505 61.234 62.100 -0.601 0.000 0.979 19 T CB 0.307 68.962 68.868 -0.356 0.000 0.943 19 T HN 0.206 nan 8.240 nan 0.000 0.444 20 F N 0.963 120.478 119.950 -0.726 0.000 2.563 20 F HA 0.692 5.244 4.527 0.041 0.000 0.316 20 F C 0.320 175.674 175.800 -0.744 0.000 1.076 20 F CA -1.337 56.179 58.000 -0.806 0.000 0.921 20 F CB 1.450 39.682 39.000 -1.280 0.000 1.209 20 F HN 0.605 nan 8.300 nan 0.000 0.462 21 A N 2.112 124.813 122.820 -0.198 0.000 2.301 21 A HA 0.625 4.969 4.320 0.040 0.000 0.298 21 A C -0.796 176.838 177.584 0.082 0.000 1.185 21 A CA -0.395 51.603 52.037 -0.065 0.000 0.830 21 A CB -0.080 18.926 19.000 0.010 0.000 1.112 21 A HN 0.540 nan 8.150 nan 0.000 0.508 22 F N 0.734 120.846 119.950 0.269 0.000 2.553 22 F HA 0.184 4.736 4.527 0.042 0.000 0.356 22 F C 1.263 177.162 175.800 0.164 0.000 1.142 22 F CA 0.898 59.084 58.000 0.310 0.000 1.322 22 F CB 0.537 39.671 39.000 0.223 0.000 1.126 22 F HN 0.638 nan 8.300 nan 0.000 0.599 23 Q N 1.365 121.379 119.800 0.356 0.000 2.432 23 Q HA 0.276 4.640 4.340 0.040 0.000 0.264 23 Q C 1.033 177.119 176.000 0.145 0.000 1.035 23 Q CA 0.639 56.558 55.803 0.194 0.000 0.908 23 Q CB 1.114 29.940 28.738 0.145 0.000 1.280 23 Q HN 0.721 nan 8.270 nan 0.000 0.455 24 A N 2.789 125.659 122.820 0.085 0.000 1.917 24 A HA -0.267 4.077 4.320 0.040 0.000 0.219 24 A C 1.613 179.199 177.584 0.003 0.000 1.182 24 A CA 2.151 54.215 52.037 0.045 0.000 0.633 24 A CB -0.523 18.494 19.000 0.028 0.000 0.819 24 A HN 0.864 nan 8.150 nan 0.000 0.448 25 E N -0.230 119.967 120.200 -0.005 0.000 2.106 25 E HA -0.120 4.254 4.350 0.040 0.000 0.192 25 E C 1.845 178.380 176.600 -0.108 0.000 0.984 25 E CA 1.104 57.478 56.400 -0.044 0.000 0.806 25 E CB -0.193 29.491 29.700 -0.026 0.000 0.750 25 E HN 0.566 nan 8.360 nan 0.000 0.458 26 I N 0.721 121.216 120.570 -0.125 0.000 2.252 26 I HA -0.143 4.051 4.170 0.040 0.000 0.245 26 I C 2.236 178.100 176.117 -0.423 0.000 1.102 26 I CA 1.143 62.241 61.300 -0.336 0.000 1.385 26 I CB -1.492 36.333 38.000 -0.291 0.000 1.064 26 I HN 0.050 nan 8.210 nan 0.000 0.414 27 A N 0.249 122.935 122.820 -0.223 0.000 1.908 27 A HA -0.288 4.056 4.320 0.040 0.000 0.218 27 A C 2.362 179.838 177.584 -0.179 0.000 1.181 27 A CA 1.971 53.893 52.037 -0.193 0.000 0.627 27 A CB -0.800 18.198 19.000 -0.003 0.000 0.818 27 A HN 0.495 nan 8.150 nan 0.000 0.445 28 Q N -1.009 118.713 119.800 -0.131 0.000 2.061 28 Q HA -0.208 4.156 4.340 0.040 0.000 0.204 28 Q C 2.020 177.937 176.000 -0.138 0.000 0.984 28 Q CA 1.868 57.604 55.803 -0.111 0.000 0.846 28 Q CB -0.295 28.391 28.738 -0.087 0.000 0.902 28 Q HN 0.586 nan 8.270 nan 0.000 0.421 29 L N 0.122 121.239 121.223 -0.177 0.000 2.012 29 L HA -0.195 4.169 4.340 0.040 0.000 0.210 29 L C 2.112 178.878 176.870 -0.173 0.000 1.073 29 L CA 1.891 56.636 54.840 -0.158 0.000 0.748 29 L CB -0.349 41.586 42.059 -0.207 0.000 0.891 29 L HN 0.345 nan 8.230 nan 0.000 0.431 30 M N -1.347 118.076 119.600 -0.296 0.000 2.117 30 M HA -0.191 4.313 4.480 0.040 0.000 0.262 30 M C 2.244 178.445 176.300 -0.165 0.000 1.065 30 M CA 1.842 56.971 55.300 -0.286 0.000 1.114 30 M CB -0.393 31.911 32.600 -0.494 0.000 1.361 30 M HN 0.249 nan 8.290 nan 0.000 0.408 31 S N 1.004 116.620 115.700 -0.139 0.000 2.368 31 S HA -0.125 4.369 4.470 0.040 0.000 0.225 31 S C 1.817 176.387 174.600 -0.048 0.000 1.030 31 S CA 1.137 59.291 58.200 -0.077 0.000 0.999 31 S CB -0.442 62.719 63.200 -0.065 0.000 0.844 31 S HN 0.455 nan 8.310 nan 0.000 0.459 32 L N 1.256 122.443 121.223 -0.060 0.000 2.017 32 L HA -0.067 4.297 4.340 0.040 0.000 0.208 32 L C 2.024 178.883 176.870 -0.017 0.000 1.073 32 L CA 1.452 56.263 54.840 -0.048 0.000 0.745 32 L CB -0.272 41.738 42.059 -0.083 0.000 0.894 32 L HN 0.269 nan 8.230 nan 0.000 0.432 33 I N -0.218 120.351 120.570 -0.001 0.000 2.286 33 I HA -0.329 3.865 4.170 0.040 0.000 0.248 33 I C 2.304 178.453 176.117 0.054 0.000 1.115 33 I CA 1.509 62.833 61.300 0.039 0.000 1.392 33 I CB -0.173 37.874 38.000 0.078 0.000 1.065 33 I HN 0.274 nan 8.210 nan 0.000 0.418 34 I N 0.537 121.132 120.570 0.041 0.000 2.353 34 I HA -0.214 3.980 4.170 0.040 0.000 0.248 34 I C 1.904 178.056 176.117 0.058 0.000 1.119 34 I CA 1.109 62.444 61.300 0.058 0.000 1.417 34 I CB -0.306 37.719 38.000 0.042 0.000 1.078 34 I HN 0.280 nan 8.210 nan 0.000 0.421 35 N N -0.239 118.487 118.700 0.042 0.000 2.409 35 N HA 0.024 4.788 4.740 0.040 0.000 0.174 35 N C 0.494 176.053 175.510 0.081 0.000 1.037 35 N CA 0.453 53.535 53.050 0.053 0.000 0.898 35 N CB -0.073 38.432 38.487 0.029 0.000 1.010 35 N HN 0.164 nan 8.380 nan 0.000 0.445 36 T N 1.796 116.394 114.554 0.073 0.000 2.870 36 T HA 0.053 4.427 4.350 0.040 0.000 0.300 36 T C -0.073 174.734 174.700 0.177 0.000 0.989 36 T CA -0.335 61.827 62.100 0.104 0.000 1.139 36 T CB 0.270 69.165 68.868 0.046 0.000 0.920 36 T HN 0.015 nan 8.240 nan 0.000 0.537 37 F N 5.005 125.008 119.950 0.088 0.000 2.502 37 F HA 0.386 4.938 4.527 0.042 0.000 0.371 37 F C -0.561 175.355 175.800 0.193 0.000 1.083 37 F CA -0.715 57.350 58.000 0.108 0.000 1.174 37 F CB -0.029 39.012 39.000 0.068 0.000 1.096 37 F HN 0.564 nan 8.300 nan 0.000 0.545 38 Y N 4.813 124.736 120.300 -0.629 0.000 2.274 38 Y HA 0.211 4.780 4.550 0.032 0.000 0.323 38 Y C 0.036 175.667 175.900 -0.447 0.000 1.171 38 Y CA -0.650 57.189 58.100 -0.434 0.000 1.163 38 Y CB 1.100 39.471 38.460 -0.149 0.000 1.183 38 Y HN 0.520 nan 8.280 nan 0.000 0.424 39 S N 2.841 118.010 115.700 -0.884 0.000 2.436 39 S HA -0.088 4.406 4.470 0.040 0.000 0.228 39 S C 0.977 175.313 174.600 -0.439 0.000 1.014 39 S CA 0.588 58.447 58.200 -0.568 0.000 0.950 39 S CB -0.155 62.808 63.200 -0.395 0.000 0.784 39 S HN 0.751 nan 8.310 nan 0.000 0.504 40 N N 1.620 119.859 118.700 -0.769 0.000 3.210 40 N HA 0.060 4.824 4.740 0.040 0.000 0.314 40 N C 0.732 176.211 175.510 -0.052 0.000 1.291 40 N CA -0.065 52.746 53.050 -0.398 0.000 1.202 40 N CB 0.016 38.243 38.487 -0.432 0.000 1.475 40 N HN 0.307 nan 8.380 nan 0.000 0.554 41 K N 0.354 120.777 120.400 0.038 0.000 2.288 41 K HA -0.143 4.201 4.320 0.040 0.000 0.201 41 K C 1.649 178.362 176.600 0.189 0.000 1.048 41 K CA 0.880 57.259 56.287 0.154 0.000 0.956 41 K CB 0.147 32.720 32.500 0.121 0.000 0.746 41 K HN 0.564 nan 8.250 nan 0.000 0.461 42 E N 1.576 121.892 120.200 0.195 0.000 2.331 42 E HA -0.209 4.165 4.350 0.040 0.000 0.199 42 E C 1.739 178.278 176.600 -0.102 0.000 1.008 42 E CA 1.140 57.623 56.400 0.137 0.000 0.843 42 E CB -0.697 29.170 29.700 0.279 0.000 0.761 42 E HN 0.452 nan 8.360 nan 0.000 0.507 43 I N 0.103 120.633 120.570 -0.067 0.000 2.700 43 I HA -0.155 4.039 4.170 0.040 0.000 0.261 43 I C 2.275 178.256 176.117 -0.226 0.000 1.219 43 I CA 0.864 62.029 61.300 -0.224 0.000 1.463 43 I CB -0.973 36.949 38.000 -0.130 0.000 1.092 43 I HN 0.175 nan 8.210 nan 0.000 0.452 44 F N 0.924 120.765 119.950 -0.181 0.000 2.154 44 F HA -0.180 4.373 4.527 0.043 0.000 0.301 44 F C 1.941 177.625 175.800 -0.193 0.000 1.087 44 F CA 1.540 59.418 58.000 -0.204 0.000 1.274 44 F CB -1.174 37.668 39.000 -0.263 0.000 1.009 44 F HN 0.191 nan 8.300 nan 0.000 0.485 45 L N 2.010 122.321 121.223 -1.521 0.000 2.056 45 L HA -0.084 4.280 4.340 0.040 0.000 0.207 45 L C 2.845 179.443 176.870 -0.455 0.000 1.078 45 L CA 2.208 56.381 54.840 -1.112 0.000 0.749 45 L CB -0.913 40.501 42.059 -1.076 0.000 0.901 45 L HN 0.364 nan 8.230 nan 0.000 0.433 46 R N -1.178 119.111 120.500 -0.353 0.000 2.120 46 R HA -0.105 4.260 4.340 0.040 0.000 0.234 46 R C 1.740 177.950 176.300 -0.150 0.000 1.123 46 R CA 1.373 57.359 56.100 -0.189 0.000 0.975 46 R CB -0.798 29.411 30.300 -0.152 0.000 0.866 46 R HN 0.295 nan 8.270 nan 0.000 0.446 47 E N 1.381 121.481 120.200 -0.166 0.000 2.072 47 E HA -0.080 4.294 4.350 0.040 0.000 0.191 47 E C 2.173 178.727 176.600 -0.076 0.000 0.985 47 E CA 1.097 57.434 56.400 -0.105 0.000 0.801 47 E CB -0.155 29.489 29.700 -0.093 0.000 0.750 47 E HN 0.446 nan 8.360 nan 0.000 0.452 48 L N 0.275 121.444 121.223 -0.090 0.000 2.109 48 L HA -0.037 4.327 4.340 0.040 0.000 0.207 48 L C 2.535 179.371 176.870 -0.057 0.000 1.086 48 L CA 0.630 55.440 54.840 -0.050 0.000 0.760 48 L CB -0.383 41.654 42.059 -0.037 0.000 0.910 48 L HN 0.051 nan 8.230 nan 0.000 0.437 49 I N -0.550 119.970 120.570 -0.083 0.000 2.286 49 I HA -0.294 3.900 4.170 0.040 0.000 0.248 49 I C 2.866 178.962 176.117 -0.034 0.000 1.115 49 I CA 1.341 62.604 61.300 -0.061 0.000 1.392 49 I CB -0.248 37.713 38.000 -0.064 0.000 1.065 49 I HN 0.232 nan 8.210 nan 0.000 0.418 50 S N 1.122 116.800 115.700 -0.037 0.000 2.368 50 S HA -0.181 4.313 4.470 0.040 0.000 0.225 50 S C 1.889 176.474 174.600 -0.024 0.000 1.030 50 S CA 1.599 59.787 58.200 -0.019 0.000 0.999 50 S CB -0.292 62.891 63.200 -0.028 0.000 0.844 50 S HN 0.402 nan 8.310 nan 0.000 0.459 51 N N 1.568 120.248 118.700 -0.033 0.000 2.069 51 N HA -0.056 4.708 4.740 0.040 0.000 0.191 51 N C 2.001 177.474 175.510 -0.061 0.000 1.031 51 N CA 1.639 54.663 53.050 -0.043 0.000 0.852 51 N CB -1.039 37.431 38.487 -0.029 0.000 1.018 51 N HN 0.380 nan 8.380 nan 0.000 0.423 52 S N 0.353 116.014 115.700 -0.066 0.000 2.359 52 S HA -0.147 4.347 4.470 0.040 0.000 0.224 52 S C 2.130 176.659 174.600 -0.119 0.000 1.035 52 S CA 1.354 59.495 58.200 -0.099 0.000 1.018 52 S CB -0.490 62.650 63.200 -0.100 0.000 0.876 52 S HN 0.423 nan 8.310 nan 0.000 0.448 53 S N 1.207 116.877 115.700 -0.051 0.000 2.359 53 S HA -0.188 4.306 4.470 0.040 0.000 0.224 53 S C 1.512 176.125 174.600 0.021 0.000 1.035 53 S CA 1.635 59.850 58.200 0.026 0.000 1.018 53 S CB -0.615 62.669 63.200 0.140 0.000 0.876 53 S HN 0.403 nan 8.310 nan 0.000 0.448 54 D N 1.250 121.649 120.400 -0.001 0.000 2.117 54 D HA 0.012 4.676 4.640 0.040 0.000 0.197 54 D C 2.251 178.532 176.300 -0.033 0.000 0.987 54 D CA 1.315 55.311 54.000 -0.006 0.000 0.829 54 D CB -0.734 40.053 40.800 -0.022 0.000 0.961 54 D HN 0.481 nan 8.370 nan 0.000 0.460 55 A N 0.518 123.296 122.820 -0.069 0.000 1.908 55 A HA -0.143 4.201 4.320 0.040 0.000 0.218 55 A C 2.373 179.888 177.584 -0.115 0.000 1.181 55 A CA 1.036 53.022 52.037 -0.086 0.000 0.627 55 A CB -0.799 18.140 19.000 -0.102 0.000 0.818 55 A HN 0.212 nan 8.150 nan 0.000 0.445 56 L N -0.566 120.530 121.223 -0.211 0.000 2.056 56 L HA -0.183 4.181 4.340 0.040 0.000 0.207 56 L C 2.157 178.957 176.870 -0.116 0.000 1.078 56 L CA 1.400 56.031 54.840 -0.349 0.000 0.749 56 L CB -0.639 40.826 42.059 -0.989 0.000 0.901 56 L HN 0.278 nan 8.230 nan 0.000 0.433 57 D N 0.102 120.525 120.400 0.039 0.000 2.133 57 D HA -0.240 4.424 4.640 0.040 0.000 0.195 57 D C 2.094 178.463 176.300 0.115 0.000 0.997 57 D CA 1.330 55.429 54.000 0.166 0.000 0.840 57 D CB -0.058 40.821 40.800 0.131 0.000 0.947 57 D HN 0.225 nan 8.370 nan 0.000 0.452 58 K N -0.036 120.394 120.400 0.051 0.000 2.002 58 K HA -0.131 4.213 4.320 0.040 0.000 0.209 58 K C 2.122 178.763 176.600 0.067 0.000 1.048 58 K CA 0.697 57.018 56.287 0.057 0.000 0.930 58 K CB -0.227 32.285 32.500 0.020 0.000 0.714 58 K HN -0.006 nan 8.250 nan 0.000 0.438 59 I N 1.489 122.067 120.570 0.013 0.000 2.286 59 I HA -0.214 3.980 4.170 0.040 0.000 0.248 59 I C 2.308 178.446 176.117 0.034 0.000 1.115 59 I CA 1.329 62.626 61.300 -0.006 0.000 1.392 59 I CB -0.299 37.665 38.000 -0.059 0.000 1.065 59 I HN 0.153 nan 8.210 nan 0.000 0.418 60 R N -0.998 119.546 120.500 0.072 0.000 2.073 60 R HA -0.264 4.100 4.340 0.040 0.000 0.234 60 R C 2.473 178.834 176.300 0.102 0.000 1.134 60 R CA 2.030 58.190 56.100 0.101 0.000 0.952 60 R CB -0.698 29.708 30.300 0.176 0.000 0.850 60 R HN 0.429 nan 8.270 nan 0.000 0.433 61 Y N 1.562 121.880 120.300 0.030 0.000 2.145 61 Y HA -0.175 4.399 4.550 0.041 0.000 0.286 61 Y C 2.007 177.914 175.900 0.012 0.000 1.145 61 Y CA 2.026 60.139 58.100 0.022 0.000 1.148 61 Y CB -0.006 38.467 38.460 0.021 0.000 0.981 61 Y HN 0.201 nan 8.280 nan 0.000 0.507 62 E N -0.736 119.528 120.200 0.107 0.000 2.118 62 E HA -0.232 4.142 4.350 0.040 0.000 0.195 62 E C 2.270 178.845 176.600 -0.041 0.000 0.992 62 E CA 1.595 58.014 56.400 0.032 0.000 0.804 62 E CB -0.307 29.423 29.700 0.049 0.000 0.741 62 E HN 0.546 nan 8.360 nan 0.000 0.458 63 S N 0.803 116.480 115.700 -0.038 0.000 2.469 63 S HA -0.084 4.410 4.470 0.040 0.000 0.238 63 S C 1.986 176.538 174.600 -0.079 0.000 0.998 63 S CA 0.540 58.712 58.200 -0.046 0.000 0.957 63 S CB -0.372 62.813 63.200 -0.026 0.000 0.764 63 S HN 0.191 nan 8.310 nan 0.000 0.514 64 L N 1.633 122.769 121.223 -0.145 0.000 2.201 64 L HA -0.025 4.339 4.340 0.040 0.000 0.212 64 L C 2.897 179.676 176.870 -0.151 0.000 1.105 64 L CA 1.517 56.249 54.840 -0.181 0.000 0.775 64 L CB -1.003 40.861 42.059 -0.325 0.000 0.913 64 L HN 0.619 nan 8.230 nan 0.000 0.440 65 T N -5.669 108.801 114.554 -0.140 0.000 3.015 65 T HA 0.023 4.397 4.350 0.040 0.000 0.250 65 T C 0.549 175.219 174.700 -0.050 0.000 1.057 65 T CA -0.057 61.991 62.100 -0.086 0.000 1.066 65 T CB 0.248 69.072 68.868 -0.073 0.000 0.959 65 T HN 0.001 nan 8.240 nan 0.000 0.488 66 D N 1.802 122.175 120.400 -0.045 0.000 2.378 66 D HA 0.382 5.047 4.640 0.040 0.000 0.265 66 D C -2.324 173.959 176.300 -0.028 0.000 1.229 66 D CA -2.443 51.541 54.000 -0.027 0.000 0.914 66 D CB 1.754 42.546 40.800 -0.013 0.000 1.140 66 D HN -0.071 nan 8.370 nan 0.000 0.516 67 P HA -0.137 nan 4.420 nan 0.000 0.221 67 P C 1.365 178.653 177.300 -0.019 0.000 1.145 67 P CA 0.917 64.002 63.100 -0.025 0.000 0.795 67 P CB 0.196 31.882 31.700 -0.023 0.000 0.775 68 S N -0.679 115.012 115.700 -0.015 0.000 2.474 68 S HA -0.088 4.406 4.470 0.040 0.000 0.235 68 S C 1.685 176.277 174.600 -0.014 0.000 0.997 68 S CA 0.724 58.917 58.200 -0.012 0.000 0.949 68 S CB -0.839 62.356 63.200 -0.007 0.000 0.766 68 S HN 0.160 nan 8.310 nan 0.000 0.517 69 K N 0.673 121.062 120.400 -0.019 0.000 2.362 69 K HA 0.153 4.497 4.320 0.040 0.000 0.200 69 K C 1.210 177.790 176.600 -0.034 0.000 1.046 69 K CA 0.806 57.076 56.287 -0.029 0.000 0.952 69 K CB -0.293 32.187 32.500 -0.033 0.000 0.753 69 K HN 0.458 nan 8.250 nan 0.000 0.466 70 L N 0.523 121.731 121.223 -0.024 0.000 2.628 70 L HA 0.009 4.373 4.340 0.040 0.000 0.229 70 L C 0.767 177.627 176.870 -0.015 0.000 1.137 70 L CA -0.094 54.734 54.840 -0.020 0.000 0.909 70 L CB 0.031 42.081 42.059 -0.014 0.000 1.137 70 L HN 0.016 nan 8.230 nan 0.000 0.470 71 D N 0.281 120.672 120.400 -0.015 0.000 2.221 71 D HA -0.147 4.518 4.640 0.040 0.000 0.204 71 D C 2.083 178.377 176.300 -0.010 0.000 0.982 71 D CA 1.481 55.475 54.000 -0.010 0.000 0.857 71 D CB 0.104 40.899 40.800 -0.008 0.000 0.934 71 D HN 0.319 nan 8.370 nan 0.000 0.475 72 S N -0.758 114.933 115.700 -0.015 0.000 2.701 72 S HA 0.389 4.883 4.470 0.040 0.000 0.220 72 S C 0.918 175.512 174.600 -0.010 0.000 0.954 72 S CA 0.118 58.310 58.200 -0.014 0.000 0.936 72 S CB 0.302 63.488 63.200 -0.023 0.000 0.777 72 S HN 0.267 nan 8.310 nan 0.000 0.518 73 G N 0.871 109.666 108.800 -0.008 0.000 2.542 73 G HA2 0.087 4.071 3.960 0.040 0.000 0.391 73 G HA3 0.087 4.071 3.960 0.040 0.000 0.391 73 G C -0.048 174.850 174.900 -0.002 0.000 1.551 73 G CA -0.759 44.340 45.100 -0.001 0.000 0.946 73 G HN -0.012 nan 8.290 nan 0.000 0.662 74 K N 0.452 120.849 120.400 -0.004 0.000 2.137 74 K HA 0.038 4.382 4.320 0.040 0.000 0.202 74 K C 1.077 177.679 176.600 0.004 0.000 1.052 74 K CA 0.438 56.723 56.287 -0.002 0.000 0.961 74 K CB 0.243 32.739 32.500 -0.007 0.000 0.741 74 K HN 0.690 nan 8.250 nan 0.000 0.452 75 E N 1.520 121.714 120.200 -0.010 0.000 2.324 75 E HA 0.075 4.449 4.350 0.040 0.000 0.271 75 E C -0.903 175.730 176.600 0.054 0.000 1.028 75 E CA -0.043 56.338 56.400 -0.031 0.000 0.890 75 E CB 0.392 29.992 29.700 -0.168 0.000 1.004 75 E HN 0.050 nan 8.360 nan 0.000 0.431 76 L N 6.747 128.028 121.223 0.097 0.000 2.295 76 L HA 0.460 4.824 4.340 0.040 0.000 0.281 76 L C -0.289 176.727 176.870 0.243 0.000 1.018 76 L CA -0.515 54.398 54.840 0.121 0.000 0.841 76 L CB 0.572 42.703 42.059 0.121 0.000 1.218 76 L HN 0.706 nan 8.230 nan 0.000 0.424 77 H N 1.917 120.971 119.070 -0.026 0.000 2.932 77 H HA 0.718 5.298 4.556 0.040 0.000 0.307 77 H C -1.558 173.758 175.328 -0.019 0.000 1.391 77 H CA -1.121 54.947 56.048 0.033 0.000 1.130 77 H CB 1.636 31.441 29.762 0.073 0.000 1.836 77 H HN 0.301 nan 8.280 nan 0.000 0.522 78 I N 1.745 122.219 120.570 -0.159 0.000 2.498 78 I HA 0.303 4.497 4.170 0.040 0.000 0.290 78 I C -1.033 174.959 176.117 -0.209 0.000 1.032 78 I CA -0.934 60.230 61.300 -0.225 0.000 1.073 78 I CB 1.900 39.849 38.000 -0.084 0.000 1.251 78 I HN 0.507 nan 8.210 nan 0.000 0.426 79 N N 6.872 125.409 118.700 -0.272 0.000 2.321 79 N HA 0.618 5.382 4.740 0.040 0.000 0.299 79 N C -1.153 174.210 175.510 -0.245 0.000 1.048 79 N CA -0.506 52.412 53.050 -0.219 0.000 0.836 79 N CB 2.534 40.787 38.487 -0.390 0.000 1.269 79 N HN 0.414 nan 8.380 nan 0.000 0.486 80 L N 2.586 123.705 121.223 -0.172 0.000 2.298 80 L HA 0.590 4.954 4.340 0.040 0.000 0.284 80 L C -0.333 176.431 176.870 -0.177 0.000 1.013 80 L CA -0.523 54.235 54.840 -0.136 0.000 0.824 80 L CB 1.059 43.097 42.059 -0.034 0.000 1.221 80 L HN 0.340 nan 8.230 nan 0.000 0.418 81 I N 5.274 125.711 120.570 -0.222 0.000 2.420 81 I HA 0.347 4.541 4.170 0.040 0.000 0.282 81 I C -2.332 173.748 176.117 -0.063 0.000 1.019 81 I CA -1.833 59.344 61.300 -0.205 0.000 1.130 81 I CB 1.939 39.708 38.000 -0.385 0.000 1.262 81 I HN 0.321 nan 8.210 nan 0.000 0.454 82 P HA 0.188 nan 4.420 nan 0.000 0.284 82 P C -1.077 176.242 177.300 0.031 0.000 1.253 82 P CA -0.454 62.664 63.100 0.030 0.000 0.800 82 P CB 1.371 33.106 31.700 0.057 0.000 0.961 83 N N 2.668 121.379 118.700 0.018 0.000 2.577 83 N HA 0.117 4.881 4.740 0.040 0.000 0.275 83 N C 0.506 176.030 175.510 0.023 0.000 1.091 83 N CA -0.322 52.741 53.050 0.023 0.000 0.843 83 N CB 1.154 39.648 38.487 0.012 0.000 1.295 83 N HN 0.172 nan 8.380 nan 0.000 0.530 84 K N 1.332 121.750 120.400 0.029 0.000 2.148 84 K HA -0.138 4.206 4.320 0.040 0.000 0.204 84 K C 1.485 178.101 176.600 0.027 0.000 1.050 84 K CA 1.125 57.428 56.287 0.027 0.000 0.942 84 K CB 0.295 32.810 32.500 0.025 0.000 0.724 84 K HN 0.407 nan 8.250 nan 0.000 0.446 85 Q N 1.479 121.296 119.800 0.028 0.000 2.084 85 Q HA -0.172 4.192 4.340 0.040 0.000 0.202 85 Q C 0.906 176.927 176.000 0.035 0.000 0.978 85 Q CA 1.921 57.742 55.803 0.029 0.000 0.844 85 Q CB 0.028 28.783 28.738 0.029 0.000 0.898 85 Q HN 0.190 nan 8.270 nan 0.000 0.426 86 D N -0.562 119.860 120.400 0.036 0.000 2.348 86 D HA 0.020 4.684 4.640 0.040 0.000 0.211 86 D C -0.028 176.304 176.300 0.053 0.000 0.998 86 D CA 0.304 54.333 54.000 0.048 0.000 0.873 86 D CB -0.012 40.812 40.800 0.041 0.000 0.925 86 D HN 0.240 nan 8.370 nan 0.000 0.524 87 R N 0.847 121.368 120.500 0.035 0.000 3.333 87 R HA -0.163 4.201 4.340 0.040 0.000 0.256 87 R C -0.943 175.362 176.300 0.009 0.000 1.010 87 R CA 0.918 57.037 56.100 0.031 0.000 0.680 87 R CB -2.175 28.151 30.300 0.043 0.000 1.102 87 R HN 0.333 nan 8.270 nan 0.000 0.440 88 T N -1.836 112.704 114.554 -0.024 0.000 2.887 88 T HA 0.626 5.000 4.350 0.040 0.000 0.288 88 T C -0.429 174.234 174.700 -0.062 0.000 1.021 88 T CA -1.134 60.909 62.100 -0.096 0.000 1.000 88 T CB 2.286 71.047 68.868 -0.179 0.000 1.034 88 T HN 0.162 nan 8.240 nan 0.000 0.467 89 L N 2.199 123.378 121.223 -0.073 0.000 2.325 89 L HA 0.681 5.045 4.340 0.040 0.000 0.281 89 L C -0.517 176.312 176.870 -0.069 0.000 1.004 89 L CA -0.029 54.793 54.840 -0.030 0.000 0.823 89 L CB 1.787 43.876 42.059 0.050 0.000 1.236 89 L HN 0.938 nan 8.230 nan 0.000 0.415 90 T N 6.249 120.752 114.554 -0.084 0.000 2.779 90 T HA 0.605 4.979 4.350 0.040 0.000 0.280 90 T C -0.385 174.246 174.700 -0.114 0.000 0.987 90 T CA -0.065 61.970 62.100 -0.108 0.000 0.966 90 T CB 0.863 69.652 68.868 -0.132 0.000 0.933 90 T HN 0.336 nan 8.240 nan 0.000 0.442 91 I N 3.688 124.204 120.570 -0.091 0.000 2.328 91 I HA 0.365 4.559 4.170 0.040 0.000 0.287 91 I C -0.261 175.782 176.117 -0.122 0.000 1.012 91 I CA -0.456 60.783 61.300 -0.102 0.000 1.195 91 I CB 1.277 39.239 38.000 -0.064 0.000 1.350 91 I HN 0.313 nan 8.210 nan 0.000 0.464 92 V N 5.683 125.492 119.914 -0.174 0.000 2.513 92 V HA 0.636 4.780 4.120 0.040 0.000 0.299 92 V C -0.591 175.378 176.094 -0.208 0.000 1.035 92 V CA -0.563 61.628 62.300 -0.181 0.000 0.889 92 V CB 1.837 33.526 31.823 -0.222 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.440 93 D N 0.975 121.270 120.400 -0.174 0.000 2.552 93 D HA 0.483 5.147 4.640 0.040 0.000 0.239 93 D C 0.009 176.224 176.300 -0.141 0.000 1.139 93 D CA -0.434 53.449 54.000 -0.194 0.000 0.914 93 D CB 1.956 42.651 40.800 -0.175 0.000 1.461 93 D HN 0.496 nan 8.370 nan 0.000 0.462 94 T N -1.578 112.907 114.554 -0.114 0.000 3.242 94 T HA 0.544 4.918 4.350 0.040 0.000 0.253 94 T C 0.880 175.529 174.700 -0.085 0.000 0.946 94 T CA -0.492 61.580 62.100 -0.046 0.000 0.944 94 T CB -0.290 68.616 68.868 0.063 0.000 1.122 94 T HN 0.549 nan 8.240 nan 0.000 0.546 95 G N 1.091 109.817 108.800 -0.123 0.000 2.489 95 G HA2 0.421 4.405 3.960 0.040 0.000 0.271 95 G HA3 0.421 4.405 3.960 0.040 0.000 0.271 95 G C 0.830 175.663 174.900 -0.112 0.000 1.427 95 G CA -0.646 44.373 45.100 -0.137 0.000 1.057 95 G HN 0.329 nan 8.290 nan 0.000 0.532 96 I N 0.230 120.735 120.570 -0.108 0.000 2.454 96 I HA 0.151 4.345 4.170 0.040 0.000 0.254 96 I C 1.594 177.620 176.117 -0.151 0.000 1.156 96 I CA 1.953 63.170 61.300 -0.138 0.000 1.433 96 I CB -0.739 37.218 38.000 -0.072 0.000 1.082 96 I HN 1.127 nan 8.210 nan 0.000 0.432 97 G N 0.354 109.120 108.800 -0.056 0.000 2.796 97 G HA2 -0.260 3.724 3.960 0.040 0.000 0.226 97 G HA3 -0.260 3.724 3.960 0.040 0.000 0.226 97 G C -0.306 174.679 174.900 0.141 0.000 1.381 97 G CA 0.018 45.128 45.100 0.017 0.000 0.867 97 G HN 0.324 nan 8.290 nan 0.000 0.552 98 M N 1.059 120.743 119.600 0.140 0.000 2.327 98 M HA 0.452 4.956 4.480 0.040 0.000 0.298 98 M C 0.765 177.110 176.300 0.076 0.000 1.065 98 M CA -0.360 54.984 55.300 0.075 0.000 0.916 98 M CB 2.511 35.073 32.600 -0.063 0.000 1.630 98 M HN 1.062 nan 8.290 nan 0.000 0.442 99 T N -1.520 112.979 114.554 -0.093 0.000 2.766 99 T HA 0.227 4.602 4.350 0.040 0.000 0.295 99 T C 0.995 175.603 174.700 -0.152 0.000 1.024 99 T CA -0.510 61.531 62.100 -0.099 0.000 1.018 99 T CB 1.185 69.905 68.868 -0.246 0.000 1.002 99 T HN 0.809 nan 8.240 nan 0.000 0.532 100 K N 0.299 120.539 120.400 -0.267 0.000 2.063 100 K HA -0.139 4.205 4.320 0.040 0.000 0.208 100 K C 2.461 178.887 176.600 -0.290 0.000 1.048 100 K CA 1.378 57.341 56.287 -0.541 0.000 0.928 100 K CB -0.817 31.323 32.500 -0.600 0.000 0.713 100 K HN 0.736 nan 8.250 nan 0.000 0.442 101 A N 1.400 124.105 122.820 -0.192 0.000 1.898 101 A HA -0.180 4.164 4.320 0.040 0.000 0.216 101 A C 1.647 179.144 177.584 -0.146 0.000 1.181 101 A CA 1.841 53.792 52.037 -0.144 0.000 0.620 101 A CB -0.461 18.476 19.000 -0.105 0.000 0.819 101 A HN 0.342 nan 8.150 nan 0.000 0.442 102 D N 0.186 120.492 120.400 -0.158 0.000 2.104 102 D HA -0.151 4.513 4.640 0.040 0.000 0.194 102 D C 1.951 178.136 176.300 -0.193 0.000 0.994 102 D CA 1.164 55.071 54.000 -0.155 0.000 0.830 102 D CB -0.370 40.344 40.800 -0.143 0.000 0.959 102 D HN 0.433 nan 8.370 nan 0.000 0.452 103 L N 0.154 121.248 121.223 -0.214 0.000 2.083 103 L HA -0.117 4.248 4.340 0.040 0.000 0.209 103 L C 2.412 179.157 176.870 -0.209 0.000 1.083 103 L CA 0.834 55.527 54.840 -0.246 0.000 0.752 103 L CB -0.084 41.876 42.059 -0.165 0.000 0.899 103 L HN 0.030 nan 8.230 nan 0.000 0.433 104 I N -1.520 118.940 120.570 -0.183 0.000 2.810 104 I HA -0.100 4.094 4.170 0.040 0.000 0.262 104 I C 1.579 177.639 176.117 -0.096 0.000 1.131 104 I CA 0.884 62.080 61.300 -0.173 0.000 1.453 104 I CB 0.088 37.863 38.000 -0.375 0.000 1.161 104 I HN 0.221 nan 8.210 nan 0.000 0.444 105 N N -0.179 118.462 118.700 -0.098 0.000 2.684 105 N HA 0.036 4.800 4.740 0.040 0.000 0.220 105 N C 1.452 176.937 175.510 -0.041 0.000 1.037 105 N CA 0.187 53.209 53.050 -0.046 0.000 0.975 105 N CB 0.213 38.675 38.487 -0.042 0.000 1.426 105 N HN 0.056 nan 8.380 nan 0.000 0.450 106 N N 1.196 119.856 118.700 -0.066 0.000 2.135 106 N HA 0.010 4.774 4.740 0.040 0.000 0.186 106 N C 1.700 177.178 175.510 -0.053 0.000 1.027 106 N CA 0.770 53.787 53.050 -0.054 0.000 0.849 106 N CB -0.319 38.131 38.487 -0.062 0.000 1.002 106 N HN 0.157 nan 8.380 nan 0.000 0.425 107 L N 0.459 121.630 121.223 -0.087 0.000 2.131 107 L HA -0.040 4.324 4.340 0.040 0.000 0.210 107 L C 2.382 179.231 176.870 -0.035 0.000 1.092 107 L CA 1.208 55.996 54.840 -0.088 0.000 0.759 107 L CB -0.774 41.181 42.059 -0.174 0.000 0.903 107 L HN 0.213 nan 8.230 nan 0.000 0.435 108 G N -0.908 107.879 108.800 -0.022 0.000 2.422 108 G HA2 -0.229 3.755 3.960 0.040 0.000 0.218 108 G HA3 -0.229 3.755 3.960 0.040 0.000 0.218 108 G C 1.584 176.516 174.900 0.053 0.000 1.146 108 G CA 1.256 46.387 45.100 0.052 0.000 0.769 108 G HN 0.273 nan 8.290 nan 0.000 0.547 109 T N 1.702 116.273 114.554 0.028 0.000 2.708 109 T HA -0.072 4.302 4.350 0.040 0.000 0.266 109 T C 2.362 177.078 174.700 0.027 0.000 1.037 109 T CA 0.918 63.034 62.100 0.027 0.000 1.146 109 T CB -0.085 68.791 68.868 0.014 0.000 0.865 109 T HN 0.107 nan 8.240 nan 0.000 0.435 110 I N 1.757 122.338 120.570 0.019 0.000 2.286 110 I HA -0.081 4.113 4.170 0.040 0.000 0.248 110 I C 2.888 179.031 176.117 0.042 0.000 1.115 110 I CA 1.022 62.336 61.300 0.023 0.000 1.392 110 I CB -1.650 36.355 38.000 0.008 0.000 1.065 110 I HN 0.180 nan 8.210 nan 0.000 0.418 111 A N 0.804 123.657 122.820 0.055 0.000 2.015 111 A HA -0.225 4.119 4.320 0.040 0.000 0.219 111 A C 2.447 180.061 177.584 0.049 0.000 1.163 111 A CA 1.615 53.700 52.037 0.080 0.000 0.646 111 A CB -0.518 18.570 19.000 0.146 0.000 0.806 111 A HN 0.422 nan 8.150 nan 0.000 0.448 112 K N 0.563 120.987 120.400 0.041 0.000 2.026 112 K HA -0.176 4.168 4.320 0.040 0.000 0.208 112 K C 2.301 178.919 176.600 0.031 0.000 1.048 112 K CA 2.008 58.312 56.287 0.028 0.000 0.929 112 K CB -0.239 32.281 32.500 0.034 0.000 0.713 112 K HN 0.577 nan 8.250 nan 0.000 0.439 113 S N -0.519 115.206 115.700 0.041 0.000 2.387 113 S HA -0.031 4.463 4.470 0.040 0.000 0.226 113 S C 2.192 176.836 174.600 0.075 0.000 1.026 113 S CA 0.864 59.093 58.200 0.048 0.000 0.972 113 S CB -0.631 62.596 63.200 0.045 0.000 0.814 113 S HN 0.474 nan 8.310 nan 0.000 0.477 114 G N 1.415 110.269 108.800 0.091 0.000 2.418 114 G HA2 -0.152 3.832 3.960 0.040 0.000 0.217 114 G HA3 -0.152 3.832 3.960 0.040 0.000 0.217 114 G C 1.493 176.474 174.900 0.135 0.000 1.158 114 G CA 1.453 46.641 45.100 0.147 0.000 0.771 114 G HN 0.542 nan 8.290 nan 0.000 0.545 115 T N 0.333 114.934 114.554 0.077 0.000 2.684 115 T HA -0.119 4.255 4.350 0.040 0.000 0.267 115 T C 2.221 176.930 174.700 0.016 0.000 1.036 115 T CA 1.608 63.743 62.100 0.058 0.000 1.148 115 T CB -0.180 68.682 68.868 -0.010 0.000 0.863 115 T HN 0.401 nan 8.240 nan 0.000 0.436 116 K N 0.963 121.366 120.400 0.005 0.000 2.032 116 K HA -0.113 4.231 4.320 0.040 0.000 0.209 116 K C 2.496 179.072 176.600 -0.040 0.000 1.048 116 K CA 1.450 57.725 56.287 -0.020 0.000 0.927 116 K CB -0.352 32.148 32.500 0.001 0.000 0.712 116 K HN 0.290 nan 8.250 nan 0.000 0.441 117 A N 0.701 123.528 122.820 0.011 0.000 1.902 117 A HA -0.158 4.186 4.320 0.040 0.000 0.217 117 A C 1.985 179.398 177.584 -0.285 0.000 1.181 117 A CA 1.286 53.336 52.037 0.020 0.000 0.623 117 A CB -0.775 18.380 19.000 0.258 0.000 0.818 117 A HN 0.524 nan 8.150 nan 0.000 0.443 118 F N 0.254 119.781 119.950 -0.705 0.000 2.102 118 F HA -0.125 4.423 4.527 0.035 0.000 0.298 118 F C 2.237 177.676 175.800 -0.601 0.000 1.105 118 F CA 1.861 59.148 58.000 -1.188 0.000 1.239 118 F CB -0.490 38.056 39.000 -0.756 0.000 0.991 118 F HN 0.160 nan 8.300 nan 0.000 0.474 119 M N -0.075 119.243 119.600 -0.470 0.000 2.175 119 M HA -0.187 4.317 4.480 0.040 0.000 0.264 119 M C 2.068 178.171 176.300 -0.329 0.000 1.063 119 M CA 1.698 56.728 55.300 -0.450 0.000 1.119 119 M CB -0.451 31.989 32.600 -0.266 0.000 1.377 119 M HN 0.172 nan 8.290 nan 0.000 0.415 120 E N 0.349 120.409 120.200 -0.234 0.000 2.051 120 E HA -0.184 4.190 4.350 0.040 0.000 0.192 120 E C 2.117 178.626 176.600 -0.152 0.000 0.991 120 E CA 1.345 57.655 56.400 -0.149 0.000 0.799 120 E CB -0.215 29.438 29.700 -0.078 0.000 0.748 120 E HN 0.523 nan 8.360 nan 0.000 0.449 121 A N 1.340 124.043 122.820 -0.195 0.000 1.908 121 A HA -0.177 4.167 4.320 0.040 0.000 0.218 121 A C 2.219 179.707 177.584 -0.161 0.000 1.181 121 A CA 1.127 53.096 52.037 -0.114 0.000 0.627 121 A CB -0.679 18.296 19.000 -0.042 0.000 0.818 121 A HN 0.134 nan 8.150 nan 0.000 0.445 122 L N -0.823 120.196 121.223 -0.340 0.000 2.046 122 L HA -0.225 4.139 4.340 0.040 0.000 0.208 122 L C 2.877 179.635 176.870 -0.186 0.000 1.077 122 L CA 1.219 55.866 54.840 -0.321 0.000 0.747 122 L CB -0.495 41.244 42.059 -0.534 0.000 0.896 122 L HN 0.414 nan 8.230 nan 0.000 0.432 123 Q N -0.283 119.413 119.800 -0.172 0.000 2.167 123 Q HA -0.124 4.240 4.340 0.040 0.000 0.202 123 Q C 2.242 178.203 176.000 -0.066 0.000 0.970 123 Q CA 1.571 57.310 55.803 -0.107 0.000 0.855 123 Q CB -0.202 28.476 28.738 -0.100 0.000 0.911 123 Q HN 0.531 nan 8.270 nan 0.000 0.438 124 A N -0.517 122.268 122.820 -0.057 0.000 2.235 124 A HA 0.286 4.630 4.320 0.040 0.000 0.208 124 A C 1.400 178.980 177.584 -0.008 0.000 1.172 124 A CA 1.131 53.154 52.037 -0.022 0.000 0.786 124 A CB -0.010 18.987 19.000 -0.005 0.000 0.804 124 A HN 0.435 nan 8.150 nan 0.000 0.479 125 G N -2.585 106.204 108.800 -0.019 0.000 2.183 125 G HA2 0.213 4.197 3.960 0.040 0.000 0.168 125 G HA3 0.213 4.197 3.960 0.040 0.000 0.168 125 G C 0.381 175.292 174.900 0.019 0.000 1.008 125 G CA 0.072 45.173 45.100 0.002 0.000 0.677 125 G HN 1.351 nan 8.290 nan 0.000 0.498 126 A N 0.396 123.223 122.820 0.012 0.000 2.327 126 A HA 0.608 4.952 4.320 0.040 0.000 0.255 126 A C 0.494 178.095 177.584 0.029 0.000 1.099 126 A CA 0.555 52.626 52.037 0.057 0.000 0.801 126 A CB 0.347 19.416 19.000 0.115 0.000 1.062 126 A HN 0.805 nan 8.150 nan 0.000 0.496 127 D N -0.750 119.701 120.400 0.086 0.000 2.414 127 D HA 0.337 5.001 4.640 0.040 0.000 0.241 127 D C 0.684 177.014 176.300 0.051 0.000 1.008 127 D CA -0.614 53.416 54.000 0.050 0.000 1.001 127 D CB 1.101 41.986 40.800 0.141 0.000 1.277 127 D HN 0.296 nan 8.370 nan 0.000 0.538 128 I N 0.603 121.048 120.570 -0.208 0.000 2.335 128 I HA -0.300 3.894 4.170 0.040 0.000 0.251 128 I C 2.490 178.584 176.117 -0.038 0.000 1.129 128 I CA 1.670 62.859 61.300 -0.185 0.000 1.402 128 I CB -0.270 37.264 38.000 -0.776 0.000 1.069 128 I HN 0.476 nan 8.210 nan 0.000 0.424 129 S N 0.570 116.274 115.700 0.007 0.000 2.469 129 S HA -0.145 4.349 4.470 0.040 0.000 0.238 129 S C 1.730 176.370 174.600 0.067 0.000 0.998 129 S CA 0.903 59.154 58.200 0.086 0.000 0.957 129 S CB -0.482 62.816 63.200 0.164 0.000 0.764 129 S HN 0.463 nan 8.310 nan 0.000 0.514 130 M N 0.623 120.314 119.600 0.152 0.000 2.563 130 M HA 0.357 4.861 4.480 0.040 0.000 0.231 130 M C 1.709 178.115 176.300 0.176 0.000 1.136 130 M CA 0.104 55.520 55.300 0.194 0.000 1.026 130 M CB -0.383 32.413 32.600 0.326 0.000 1.597 130 M HN 0.338 nan 8.290 nan 0.000 0.495 131 I N 0.749 121.272 120.570 -0.079 0.000 2.248 131 I HA -0.257 3.937 4.170 0.040 0.000 0.248 131 I C 2.204 178.183 176.117 -0.231 0.000 1.107 131 I CA 1.771 62.721 61.300 -0.583 0.000 1.373 131 I CB -0.185 37.447 38.000 -0.614 0.000 1.055 131 I HN 0.381 nan 8.210 nan 0.000 0.418 132 G N -0.384 108.337 108.800 -0.133 0.000 2.442 132 G HA2 -0.299 3.685 3.960 0.040 0.000 0.219 132 G HA3 -0.299 3.685 3.960 0.040 0.000 0.219 132 G C 1.463 176.279 174.900 -0.140 0.000 1.141 132 G CA 0.701 45.736 45.100 -0.108 0.000 0.763 132 G HN 0.535 nan 8.290 nan 0.000 0.554 133 Q N -0.822 118.839 119.800 -0.232 0.000 2.439 133 Q HA 0.009 4.374 4.340 0.040 0.000 0.211 133 Q C 1.086 176.713 176.000 -0.623 0.000 0.978 133 Q CA 0.631 56.158 55.803 -0.461 0.000 0.897 133 Q CB -0.092 28.265 28.738 -0.636 0.000 0.956 133 Q HN 0.662 nan 8.270 nan 0.000 0.483 134 F N -1.700 118.191 119.950 -0.099 0.000 2.653 134 F HA 0.334 4.884 4.527 0.038 0.000 0.304 134 F C 1.394 177.156 175.800 -0.064 0.000 1.092 134 F CA 0.196 58.157 58.000 -0.066 0.000 1.279 134 F CB 0.854 39.823 39.000 -0.053 0.000 1.044 134 F HN 0.023 nan 8.300 nan 0.000 0.564 135 G N 0.790 109.606 108.800 0.026 0.000 2.162 135 G HA2 -0.307 3.677 3.960 0.040 0.000 0.260 135 G HA3 -0.307 3.677 3.960 0.040 0.000 0.260 135 G C 0.686 175.615 174.900 0.048 0.000 0.976 135 G CA 0.599 45.711 45.100 0.019 0.000 0.655 135 G HN 0.608 nan 8.290 nan 0.000 0.533 136 V N -2.072 117.873 119.914 0.052 0.000 3.085 136 V HA 0.690 4.834 4.120 0.040 0.000 0.345 136 V C 1.959 178.116 176.094 0.105 0.000 1.397 136 V CA 1.037 63.417 62.300 0.133 0.000 1.165 136 V CB 0.044 31.942 31.823 0.125 0.000 1.153 136 V HN 0.783 nan 8.190 nan 0.000 0.495 137 G N 0.679 109.484 108.800 0.009 0.000 2.479 137 G HA2 -0.294 3.691 3.960 0.040 0.000 0.220 137 G HA3 -0.294 3.691 3.960 0.040 0.000 0.220 137 G C 1.148 176.046 174.900 -0.003 0.000 1.115 137 G CA 1.179 46.261 45.100 -0.030 0.000 0.757 137 G HN 0.626 nan 8.290 nan 0.000 0.560 138 F N 0.889 120.760 119.950 -0.132 0.000 2.120 138 F HA -0.164 4.387 4.527 0.040 0.000 0.300 138 F C 2.153 177.810 175.800 -0.238 0.000 1.095 138 F CA 1.228 59.069 58.000 -0.264 0.000 1.249 138 F CB -0.193 38.519 39.000 -0.480 0.000 0.995 138 F HN 0.221 nan 8.300 nan 0.000 0.480 139 Y N 0.419 120.693 120.300 -0.044 0.000 2.571 139 Y HA -0.082 4.491 4.550 0.038 0.000 0.294 139 Y C 2.769 178.658 175.900 -0.019 0.000 1.141 139 Y CA 0.889 58.979 58.100 -0.016 0.000 1.308 139 Y CB -1.034 37.467 38.460 0.069 0.000 1.002 139 Y HN 0.234 nan 8.280 nan 0.000 0.551 140 S N -0.380 115.325 115.700 0.008 0.000 2.469 140 S HA -0.188 4.307 4.470 0.040 0.000 0.238 140 S C 2.240 176.803 174.600 -0.063 0.000 0.998 140 S CA 0.609 58.812 58.200 0.006 0.000 0.957 140 S CB -0.540 62.659 63.200 -0.002 0.000 0.764 140 S HN 0.377 nan 8.310 nan 0.000 0.514 141 A N 0.902 123.567 122.820 -0.259 0.000 1.986 141 A HA -0.072 4.272 4.320 0.040 0.000 0.220 141 A C 1.786 179.073 177.584 -0.495 0.000 1.171 141 A CA 1.441 53.202 52.037 -0.460 0.000 0.640 141 A CB -1.152 17.374 19.000 -0.790 0.000 0.811 141 A HN 0.688 nan 8.150 nan 0.000 0.451 142 Y N -0.161 120.034 120.300 -0.174 0.000 2.632 142 Y HA 0.078 4.651 4.550 0.039 0.000 0.301 142 Y C 1.851 177.702 175.900 -0.082 0.000 1.172 142 Y CA 0.428 58.474 58.100 -0.091 0.000 1.328 142 Y CB -0.403 38.050 38.460 -0.011 0.000 1.016 142 Y HN 0.214 nan 8.280 nan 0.000 0.529 143 L N -0.746 120.468 121.223 -0.016 0.000 2.131 143 L HA -0.163 4.201 4.340 0.040 0.000 0.210 143 L C 1.981 178.779 176.870 -0.120 0.000 1.092 143 L CA 1.390 56.215 54.840 -0.025 0.000 0.759 143 L CB -0.375 41.691 42.059 0.012 0.000 0.903 143 L HN 0.298 nan 8.230 nan 0.000 0.435 144 V N -5.257 114.469 119.914 -0.314 0.000 3.562 144 V HA 0.493 4.637 4.120 0.040 0.000 0.270 144 V C 0.674 176.595 176.094 -0.289 0.000 1.418 144 V CA 0.016 62.091 62.300 -0.375 0.000 1.033 144 V CB 0.097 31.422 31.823 -0.831 0.000 0.820 144 V HN 0.092 nan 8.190 nan 0.000 0.441 145 A N 1.467 124.104 122.820 -0.304 0.000 2.330 145 A HA 0.678 5.022 4.320 0.040 0.000 0.327 145 A C 0.881 178.417 177.584 -0.080 0.000 1.155 145 A CA 0.122 52.022 52.037 -0.229 0.000 0.803 145 A CB 1.150 19.931 19.000 -0.366 0.000 1.208 145 A HN 0.549 nan 8.150 nan 0.000 0.477 146 E N 1.565 121.775 120.200 0.017 0.000 2.299 146 E HA 0.055 4.429 4.350 0.040 0.000 0.193 146 E C 0.422 177.115 176.600 0.154 0.000 0.998 146 E CA 0.722 57.181 56.400 0.097 0.000 0.851 146 E CB 0.183 29.926 29.700 0.072 0.000 0.795 146 E HN 0.473 nan 8.360 nan 0.000 0.492 147 K N 0.569 121.042 120.400 0.122 0.000 2.543 147 K HA 0.375 4.719 4.320 0.040 0.000 0.255 147 K C -1.969 174.755 176.600 0.207 0.000 0.934 147 K CA -0.683 55.710 56.287 0.176 0.000 0.810 147 K CB 2.646 35.159 32.500 0.022 0.000 1.315 147 K HN -0.042 nan 8.250 nan 0.000 0.433 148 V N 2.669 122.734 119.914 0.252 0.000 2.487 148 V HA 0.439 4.583 4.120 0.040 0.000 0.298 148 V C -0.661 175.725 176.094 0.487 0.000 1.028 148 V CA -0.655 61.809 62.300 0.273 0.000 0.860 148 V CB 1.849 33.723 31.823 0.086 0.000 0.991 148 V HN 0.851 nan 8.190 nan 0.000 0.427 149 T N 4.236 119.042 114.554 0.420 0.000 2.779 149 T HA 0.596 4.970 4.350 0.040 0.000 0.280 149 T C -0.429 174.483 174.700 0.353 0.000 0.987 149 T CA -0.415 61.935 62.100 0.416 0.000 0.966 149 T CB 1.618 70.713 68.868 0.380 0.000 0.933 149 T HN 0.347 nan 8.240 nan 0.000 0.442 150 V N 5.313 125.484 119.914 0.429 0.000 2.350 150 V HA 0.419 4.563 4.120 0.040 0.000 0.285 150 V C -0.445 175.773 176.094 0.206 0.000 1.014 150 V CA -0.909 61.537 62.300 0.244 0.000 0.831 150 V CB 1.153 33.022 31.823 0.077 0.000 1.000 150 V HN 0.740 nan 8.190 nan 0.000 0.433 151 I N 3.869 124.516 120.570 0.127 0.000 2.336 151 I HA 0.591 4.785 4.170 0.040 0.000 0.292 151 I C 0.211 176.370 176.117 0.070 0.000 0.991 151 I CA 0.094 61.460 61.300 0.111 0.000 1.227 151 I CB 1.414 39.461 38.000 0.078 0.000 1.366 151 I HN 0.600 nan 8.210 nan 0.000 0.466 152 T N 5.389 119.999 114.554 0.093 0.000 2.956 152 T HA 0.527 4.902 4.350 0.040 0.000 0.312 152 T C -1.097 173.658 174.700 0.092 0.000 1.151 152 T CA -0.645 61.497 62.100 0.070 0.000 1.024 152 T CB 1.733 70.632 68.868 0.051 0.000 1.140 152 T HN 0.590 nan 8.240 nan 0.000 0.473 153 K N 2.878 123.316 120.400 0.063 0.000 2.613 153 K HA 0.423 4.767 4.320 0.040 0.000 0.248 153 K C -1.356 175.294 176.600 0.083 0.000 0.959 153 K CA -0.721 55.604 56.287 0.062 0.000 0.855 153 K CB 0.652 33.160 32.500 0.014 0.000 1.143 153 K HN 0.691 nan 8.250 nan 0.000 0.437 154 H N 3.353 122.444 119.070 0.035 0.000 2.479 154 H HA 0.398 4.978 4.556 0.040 0.000 0.335 154 H C -0.536 174.805 175.328 0.021 0.000 1.142 154 H CA -0.458 55.606 56.048 0.026 0.000 1.234 154 H CB 1.146 30.933 29.762 0.042 0.000 1.503 154 H HN 0.644 nan 8.280 nan 0.000 0.510 155 N N 2.898 121.546 118.700 -0.086 0.000 2.353 155 N HA -0.103 4.661 4.740 0.040 0.000 0.248 155 N C 0.113 175.759 175.510 0.226 0.000 1.240 155 N CA 0.866 53.939 53.050 0.039 0.000 0.862 155 N CB 0.177 38.629 38.487 -0.058 0.000 1.086 155 N HN 0.644 nan 8.380 nan 0.000 0.453 156 D N -1.195 119.278 120.400 0.122 0.000 3.076 156 D HA -0.190 4.474 4.640 0.040 0.000 0.218 156 D C -0.482 175.883 176.300 0.108 0.000 1.156 156 D CA 1.229 55.292 54.000 0.105 0.000 0.921 156 D CB -0.675 40.188 40.800 0.105 0.000 1.113 156 D HN 0.578 nan 8.370 nan 0.000 0.418 157 D N -0.650 119.827 120.400 0.127 0.000 2.610 157 D HA 0.286 4.950 4.640 0.040 0.000 0.271 157 D C -0.244 176.077 176.300 0.035 0.000 1.174 157 D CA -0.377 53.694 54.000 0.117 0.000 0.949 157 D CB 1.392 42.303 40.800 0.185 0.000 1.430 157 D HN -0.276 nan 8.370 nan 0.000 0.467 158 E N 0.278 120.425 120.200 -0.089 0.000 2.342 158 E HA 0.127 4.501 4.350 0.040 0.000 0.257 158 E C -0.280 176.021 176.600 -0.498 0.000 1.150 158 E CA -0.316 55.876 56.400 -0.346 0.000 0.926 158 E CB 0.513 29.900 29.700 -0.522 0.000 1.074 158 E HN 0.339 nan 8.360 nan 0.000 0.449 159 Q N 1.020 120.593 119.800 -0.377 0.000 2.296 159 Q HA 0.152 4.516 4.340 0.040 0.000 0.262 159 Q C -1.352 174.428 176.000 -0.368 0.000 0.981 159 Q CA 0.049 55.703 55.803 -0.248 0.000 0.905 159 Q CB 0.263 28.936 28.738 -0.107 0.000 1.186 159 Q HN 0.315 nan 8.270 nan 0.000 0.399 160 Y N 1.019 121.358 120.300 0.066 0.000 2.509 160 Y HA 0.659 5.233 4.550 0.040 0.000 0.341 160 Y C -0.181 175.787 175.900 0.112 0.000 1.038 160 Y CA -1.043 57.111 58.100 0.090 0.000 1.089 160 Y CB 2.080 40.599 38.460 0.098 0.000 1.241 160 Y HN 0.643 nan 8.280 nan 0.000 0.468 161 A N 2.135 125.145 122.820 0.316 0.000 2.304 161 A HA 0.490 4.834 4.320 0.040 0.000 0.314 161 A C -1.713 176.076 177.584 0.343 0.000 1.187 161 A CA -0.559 51.644 52.037 0.277 0.000 0.810 161 A CB 0.174 19.294 19.000 0.199 0.000 1.183 161 A HN 0.860 nan 8.150 nan 0.000 0.487 162 W N 2.225 123.614 121.300 0.149 0.000 2.496 162 W HA 0.649 5.334 4.660 0.041 0.000 0.327 162 W C -0.172 176.463 176.519 0.194 0.000 1.086 162 W CA -0.170 57.272 57.345 0.161 0.000 1.222 162 W CB 0.902 30.398 29.460 0.060 0.000 1.304 162 W HN 0.736 nan 8.180 nan 0.000 0.547 163 E N 3.609 123.679 120.200 -0.217 0.000 2.352 163 E HA 0.450 4.824 4.350 0.040 0.000 0.280 163 E C -1.818 174.466 176.600 -0.526 0.000 0.930 163 E CA -0.632 55.658 56.400 -0.184 0.000 0.765 163 E CB 2.094 31.804 29.700 0.016 0.000 1.219 163 E HN 0.258 nan 8.360 nan 0.000 0.434 164 S N 1.616 117.177 115.700 -0.231 0.000 2.543 164 S HA 0.339 4.833 4.470 0.040 0.000 0.271 164 S C -0.915 173.869 174.600 0.306 0.000 1.148 164 S CA -0.536 57.681 58.200 0.028 0.000 0.914 164 S CB 1.651 64.944 63.200 0.154 0.000 1.096 164 S HN 0.341 nan 8.310 nan 0.000 0.471 165 S N 2.963 118.797 115.700 0.223 0.000 2.561 165 S HA 0.622 5.116 4.470 0.040 0.000 0.245 165 S C 0.842 175.558 174.600 0.193 0.000 1.001 165 S CA 0.239 58.586 58.200 0.246 0.000 1.002 165 S CB -0.339 62.937 63.200 0.125 0.000 0.805 165 S HN 1.516 nan 8.310 nan 0.000 0.458 166 A N 1.209 124.126 122.820 0.162 0.000 5.699 166 A HA 0.090 4.434 4.320 0.040 0.000 0.280 166 A C 1.424 179.082 177.584 0.122 0.000 2.071 166 A CA 0.555 52.612 52.037 0.033 0.000 0.714 166 A CB -1.864 17.046 19.000 -0.150 0.000 1.162 166 A HN 1.778 nan 8.150 nan 0.000 0.363 167 G N -1.926 106.911 108.800 0.062 0.000 2.166 167 G HA2 0.325 4.309 3.960 0.040 0.000 0.260 167 G HA3 0.325 4.309 3.960 0.040 0.000 0.260 167 G C 1.387 176.355 174.900 0.114 0.000 0.986 167 G CA 1.097 46.240 45.100 0.070 0.000 0.683 167 G HN 3.189 nan 8.290 nan 0.000 0.527 168 G N -2.100 106.828 108.800 0.214 0.000 2.175 168 G HA2 0.192 4.176 3.960 0.040 0.000 0.244 168 G HA3 0.192 4.176 3.960 0.040 0.000 0.244 168 G C 0.531 175.654 174.900 0.373 0.000 0.982 168 G CA 1.386 46.672 45.100 0.310 0.000 0.641 168 G HN 2.577 nan 8.290 nan 0.000 0.527 169 S N -0.573 115.300 115.700 0.288 0.000 2.595 169 S HA 0.929 5.423 4.470 0.040 0.000 0.281 169 S C -0.661 173.907 174.600 -0.054 0.000 1.117 169 S CA -0.247 57.946 58.200 -0.012 0.000 0.873 169 S CB 2.666 65.815 63.200 -0.084 0.000 1.108 169 S HN 1.728 nan 8.310 nan 0.000 0.477 170 F N -0.945 118.749 119.950 -0.428 0.000 2.626 170 F HA 0.872 5.424 4.527 0.042 0.000 0.311 170 F C -0.529 175.088 175.800 -0.305 0.000 1.088 170 F CA -0.675 57.011 58.000 -0.524 0.000 0.949 170 F CB 1.347 39.773 39.000 -0.957 0.000 1.322 170 F HN 0.802 nan 8.300 nan 0.000 0.461 171 T N -0.226 114.220 114.554 -0.180 0.000 2.912 171 T HA 0.836 5.210 4.350 0.040 0.000 0.288 171 T C -1.301 173.464 174.700 0.108 0.000 1.030 171 T CA -0.790 61.273 62.100 -0.062 0.000 1.020 171 T CB 1.695 70.521 68.868 -0.070 0.000 1.056 171 T HN 0.759 nan 8.240 nan 0.000 0.480 172 V N 2.721 122.784 119.914 0.248 0.000 2.638 172 V HA 0.768 4.912 4.120 0.040 0.000 0.306 172 V C -0.195 176.038 176.094 0.233 0.000 1.052 172 V CA -1.049 61.423 62.300 0.286 0.000 0.885 172 V CB 1.767 33.781 31.823 0.318 0.000 0.999 172 V HN 1.186 nan 8.190 nan 0.000 0.424 173 R N 1.061 121.705 120.500 0.240 0.000 2.774 173 R HA 0.694 5.058 4.340 0.040 0.000 0.272 173 R C -0.518 175.956 176.300 0.290 0.000 1.000 173 R CA -0.640 55.589 56.100 0.215 0.000 0.906 173 R CB 1.826 32.204 30.300 0.130 0.000 1.227 173 R HN 0.651 nan 8.270 nan 0.000 0.468 174 T N -0.935 113.754 114.554 0.226 0.000 2.901 174 T HA 0.072 4.446 4.350 0.040 0.000 0.301 174 T C -0.107 174.624 174.700 0.052 0.000 1.012 174 T CA -0.448 61.709 62.100 0.097 0.000 1.135 174 T CB 0.856 69.730 68.868 0.010 0.000 0.936 174 T HN 0.589 nan 8.240 nan 0.000 0.539 175 D N 1.665 122.070 120.400 0.008 0.000 2.256 175 D HA 0.318 4.982 4.640 0.040 0.000 0.250 175 D C 1.072 177.375 176.300 0.004 0.000 1.093 175 D CA -0.382 53.635 54.000 0.029 0.000 0.882 175 D CB 1.115 41.939 40.800 0.039 0.000 1.185 175 D HN 0.721 nan 8.370 nan 0.000 0.437 176 T N 0.259 114.825 114.554 0.019 0.000 3.182 176 T HA 0.436 4.810 4.350 0.040 0.000 0.277 176 T C 0.939 175.649 174.700 0.016 0.000 1.013 176 T CA -0.447 61.660 62.100 0.011 0.000 0.900 176 T CB 0.203 69.079 68.868 0.014 0.000 1.098 176 T HN 0.269 nan 8.240 nan 0.000 0.543 177 G N 0.841 109.654 108.800 0.021 0.000 2.508 177 G HA2 0.445 4.429 3.960 0.040 0.000 0.278 177 G HA3 0.445 4.429 3.960 0.040 0.000 0.278 177 G C -0.471 174.439 174.900 0.017 0.000 1.389 177 G CA -0.730 44.384 45.100 0.024 0.000 1.050 177 G HN 0.358 nan 8.290 nan 0.000 0.522 178 E N 0.767 120.979 120.200 0.019 0.000 2.493 178 E HA 0.204 4.578 4.350 0.040 0.000 0.255 178 E C -2.019 174.588 176.600 0.012 0.000 0.999 178 E CA -0.894 55.516 56.400 0.017 0.000 0.934 178 E CB 0.398 30.111 29.700 0.021 0.000 0.940 178 E HN 0.031 nan 8.360 nan 0.000 0.473 179 P HA 0.016 nan 4.420 nan 0.000 0.268 179 P C -0.108 177.196 177.300 0.006 0.000 1.204 179 P CA 0.338 63.439 63.100 0.002 0.000 0.768 179 P CB 0.578 32.277 31.700 -0.001 0.000 0.842 180 M N 1.422 121.024 119.600 0.003 0.000 2.441 180 M HA 0.133 4.637 4.480 0.040 0.000 0.244 180 M C 1.580 177.883 176.300 0.005 0.000 1.122 180 M CA 0.898 56.202 55.300 0.005 0.000 1.041 180 M CB -0.146 32.454 32.600 0.001 0.000 1.438 180 M HN 0.726 nan 8.290 nan 0.000 0.484 181 G N 1.830 110.631 108.800 0.002 0.000 4.754 181 G HA2 -0.311 3.673 3.960 0.040 0.000 0.222 181 G HA3 -0.311 3.673 3.960 0.040 0.000 0.222 181 G C 0.435 175.329 174.900 -0.010 0.000 1.377 181 G CA 0.493 45.592 45.100 -0.001 0.000 0.942 181 G HN 0.450 nan 8.290 nan 0.000 0.671 182 R N -0.036 120.456 120.500 -0.013 0.000 2.644 182 R HA 0.549 4.913 4.340 0.040 0.000 0.257 182 R C 0.041 176.321 176.300 -0.033 0.000 1.082 182 R CA 0.705 56.786 56.100 -0.031 0.000 0.927 182 R CB 0.811 31.080 30.300 -0.053 0.000 1.258 182 R HN 2.336 nan 8.270 nan 0.000 0.459 183 G N 0.847 109.624 108.800 -0.040 0.000 2.280 183 G HA2 0.033 4.017 3.960 0.040 0.000 0.277 183 G HA3 0.033 4.017 3.960 0.040 0.000 0.277 183 G C -1.525 173.353 174.900 -0.038 0.000 1.288 183 G CA -0.366 44.703 45.100 -0.051 0.000 1.075 183 G HN 0.596 nan 8.290 nan 0.000 0.480 184 T N 0.848 115.368 114.554 -0.056 0.000 2.993 184 T HA 0.627 5.001 4.350 0.040 0.000 0.312 184 T C -0.850 173.816 174.700 -0.056 0.000 1.115 184 T CA -0.713 61.358 62.100 -0.050 0.000 1.027 184 T CB 1.904 70.728 68.868 -0.073 0.000 1.116 184 T HN 0.617 nan 8.240 nan 0.000 0.464 185 K N 1.908 122.288 120.400 -0.033 0.000 2.323 185 K HA 0.661 5.006 4.320 0.040 0.000 0.259 185 K C -1.076 175.521 176.600 -0.006 0.000 0.947 185 K CA -0.824 55.440 56.287 -0.037 0.000 0.819 185 K CB 2.256 34.738 32.500 -0.030 0.000 1.109 185 K HN 0.268 nan 8.250 nan 0.000 0.429 186 V N 5.398 125.304 119.914 -0.013 0.000 2.328 186 V HA 0.325 4.469 4.120 0.040 0.000 0.278 186 V C -0.176 175.907 176.094 -0.017 0.000 1.021 186 V CA -0.691 61.627 62.300 0.030 0.000 0.838 186 V CB 0.710 32.570 31.823 0.061 0.000 0.999 186 V HN 0.641 nan 8.190 nan 0.000 0.447 187 I N 6.344 126.905 120.570 -0.015 0.000 2.307 187 I HA 0.344 4.538 4.170 0.040 0.000 0.289 187 I C -0.258 175.738 176.117 -0.203 0.000 1.021 187 I CA -0.227 60.993 61.300 -0.133 0.000 1.224 187 I CB 1.000 38.905 38.000 -0.158 0.000 1.376 187 I HN 0.367 nan 8.210 nan 0.000 0.470 188 L N 6.360 127.451 121.223 -0.219 0.000 2.261 188 L HA 0.299 4.663 4.340 0.040 0.000 0.289 188 L C 0.160 176.876 176.870 -0.257 0.000 1.059 188 L CA -0.519 54.189 54.840 -0.221 0.000 0.816 188 L CB -0.079 41.844 42.059 -0.227 0.000 1.191 188 L HN 0.511 nan 8.230 nan 0.000 0.431 189 H N 5.504 124.534 119.070 -0.067 0.000 3.067 189 H HA 0.241 4.821 4.556 0.040 0.000 0.265 189 H C 0.016 175.307 175.328 -0.061 0.000 1.234 189 H CA -0.359 55.667 56.048 -0.037 0.000 1.452 189 H CB 0.536 30.295 29.762 -0.004 0.000 1.527 189 H HN 0.456 nan 8.280 nan 0.000 0.486 190 L N 2.998 124.228 121.223 0.012 0.000 2.439 190 L HA 0.079 4.443 4.340 0.040 0.000 0.269 190 L C 0.945 177.822 176.870 0.011 0.000 1.179 190 L CA -0.168 54.656 54.840 -0.027 0.000 0.828 190 L CB 0.598 42.647 42.059 -0.016 0.000 1.106 190 L HN 0.385 nan 8.230 nan 0.000 0.467 191 K N 1.506 121.904 120.400 -0.004 0.000 2.380 191 K HA -0.067 4.277 4.320 0.040 0.000 0.267 191 K C 0.969 177.586 176.600 0.029 0.000 0.990 191 K CA -0.002 56.297 56.287 0.020 0.000 0.946 191 K CB 0.593 33.105 32.500 0.020 0.000 0.937 191 K HN 0.542 nan 8.250 nan 0.000 0.491 192 E N 1.562 121.781 120.200 0.032 0.000 2.118 192 E HA -0.243 4.131 4.350 0.040 0.000 0.195 192 E C 0.839 177.456 176.600 0.028 0.000 0.992 192 E CA 1.823 58.240 56.400 0.030 0.000 0.804 192 E CB 0.146 29.863 29.700 0.028 0.000 0.741 192 E HN 0.638 nan 8.360 nan 0.000 0.458 193 D N -0.656 119.763 120.400 0.032 0.000 2.328 193 D HA -0.084 4.580 4.640 0.040 0.000 0.226 193 D C 0.618 176.940 176.300 0.036 0.000 1.066 193 D CA 0.217 54.236 54.000 0.031 0.000 0.861 193 D CB 0.174 40.996 40.800 0.037 0.000 0.912 193 D HN 0.111 nan 8.370 nan 0.000 0.521 194 Q N 0.237 120.067 119.800 0.051 0.000 2.186 194 Q HA 0.093 4.457 4.340 0.040 0.000 0.241 194 Q C 1.093 177.149 176.000 0.093 0.000 0.849 194 Q CA 0.193 56.059 55.803 0.105 0.000 1.053 194 Q CB 0.560 29.385 28.738 0.145 0.000 1.146 194 Q HN 0.464 nan 8.270 nan 0.000 0.475 195 T N -2.524 112.043 114.554 0.021 0.000 3.113 195 T HA -0.117 4.257 4.350 0.040 0.000 0.263 195 T C 1.470 176.145 174.700 -0.042 0.000 1.143 195 T CA 0.889 62.996 62.100 0.012 0.000 1.090 195 T CB 0.002 68.874 68.868 0.007 0.000 0.922 195 T HN 0.506 nan 8.240 nan 0.000 0.521 196 E N 0.467 120.571 120.200 -0.161 0.000 2.209 196 E HA -0.229 4.145 4.350 0.040 0.000 0.196 196 E C 0.895 177.322 176.600 -0.289 0.000 0.993 196 E CA 1.033 57.263 56.400 -0.285 0.000 0.819 196 E CB -0.765 28.666 29.700 -0.449 0.000 0.745 196 E HN 0.683 nan 8.360 nan 0.000 0.477 197 Y N 0.720 121.057 120.300 0.061 0.000 2.553 197 Y HA 0.176 4.748 4.550 0.038 0.000 0.303 197 Y C 1.554 177.500 175.900 0.076 0.000 1.194 197 Y CA 0.289 58.455 58.100 0.109 0.000 1.305 197 Y CB 0.044 38.623 38.460 0.198 0.000 1.045 197 Y HN 0.047 nan 8.280 nan 0.000 0.514 198 L N -0.733 120.557 121.223 0.112 0.000 2.554 198 L HA 0.124 4.488 4.340 0.040 0.000 0.225 198 L C 0.386 177.287 176.870 0.051 0.000 1.104 198 L CA 0.212 55.098 54.840 0.076 0.000 0.866 198 L CB 0.110 42.198 42.059 0.048 0.000 1.047 198 L HN 0.059 nan 8.230 nan 0.000 0.468 199 E N 0.839 121.056 120.200 0.028 0.000 2.289 199 E HA -0.028 4.346 4.350 0.040 0.000 0.278 199 E C 0.603 177.220 176.600 0.029 0.000 1.032 199 E CA -0.120 56.288 56.400 0.013 0.000 0.854 199 E CB 1.435 31.123 29.700 -0.020 0.000 1.046 199 E HN 0.112 nan 8.360 nan 0.000 0.409 200 E N 4.535 124.752 120.200 0.029 0.000 2.049 200 E HA -0.294 4.080 4.350 0.040 0.000 0.198 200 E C 1.907 178.521 176.600 0.024 0.000 1.007 200 E CA 1.677 58.098 56.400 0.034 0.000 0.809 200 E CB 0.127 29.845 29.700 0.030 0.000 0.749 200 E HN 0.530 nan 8.360 nan 0.000 0.450 201 R N 0.130 120.636 120.500 0.011 0.000 2.096 201 R HA -0.151 4.213 4.340 0.040 0.000 0.235 201 R C 2.371 178.672 176.300 0.003 0.000 1.127 201 R CA 1.542 57.643 56.100 0.002 0.000 0.968 201 R CB -0.462 29.835 30.300 -0.006 0.000 0.861 201 R HN -0.003 nan 8.270 nan 0.000 0.440 202 R N 1.160 121.662 120.500 0.003 0.000 2.073 202 R HA 0.032 4.396 4.340 0.040 0.000 0.229 202 R C 2.201 178.535 176.300 0.058 0.000 1.120 202 R CA 1.255 57.359 56.100 0.007 0.000 0.967 202 R CB -0.302 29.970 30.300 -0.047 0.000 0.862 202 R HN 0.229 nan 8.270 nan 0.000 0.436 203 I N 1.148 121.761 120.570 0.072 0.000 2.179 203 I HA -0.238 3.957 4.170 0.040 0.000 0.242 203 I C 1.966 178.103 176.117 0.034 0.000 1.088 203 I CA 1.510 62.857 61.300 0.078 0.000 1.357 203 I CB -0.945 37.104 38.000 0.082 0.000 1.051 203 I HN 0.250 nan 8.210 nan 0.000 0.409 204 K N 0.447 120.860 120.400 0.021 0.000 2.032 204 K HA -0.251 4.093 4.320 0.040 0.000 0.209 204 K C 2.040 178.631 176.600 -0.016 0.000 1.048 204 K CA 1.687 57.975 56.287 0.001 0.000 0.927 204 K CB -0.203 32.297 32.500 -0.000 0.000 0.712 204 K HN 0.361 nan 8.250 nan 0.000 0.441 205 E N 0.967 121.161 120.200 -0.010 0.000 2.058 205 E HA -0.215 4.159 4.350 0.040 0.000 0.194 205 E C 1.989 178.565 176.600 -0.040 0.000 0.997 205 E CA 1.308 57.692 56.400 -0.026 0.000 0.801 205 E CB -0.045 29.648 29.700 -0.012 0.000 0.746 205 E HN 0.256 nan 8.360 nan 0.000 0.450 206 I N 0.318 120.889 120.570 0.000 0.000 2.252 206 I HA -0.232 3.962 4.170 0.040 0.000 0.245 206 I C 2.427 178.532 176.117 -0.020 0.000 1.102 206 I CA 0.554 61.865 61.300 0.019 0.000 1.385 206 I CB -0.147 37.893 38.000 0.067 0.000 1.064 206 I HN 0.050 nan 8.210 nan 0.000 0.414 207 V N 1.092 120.986 119.914 -0.035 0.000 2.287 207 V HA -0.335 3.809 4.120 0.040 0.000 0.248 207 V C 2.550 178.590 176.094 -0.090 0.000 1.053 207 V CA 2.041 64.310 62.300 -0.052 0.000 1.027 207 V CB -0.733 31.064 31.823 -0.042 0.000 0.646 207 V HN 0.420 nan 8.190 nan 0.000 0.447 208 K N 0.266 120.604 120.400 -0.102 0.000 2.063 208 K HA -0.264 4.080 4.320 0.040 0.000 0.208 208 K C 2.324 178.808 176.600 -0.192 0.000 1.048 208 K CA 2.001 58.202 56.287 -0.143 0.000 0.928 208 K CB -0.163 32.270 32.500 -0.112 0.000 0.713 208 K HN 0.411 nan 8.250 nan 0.000 0.442 209 K N -0.809 119.459 120.400 -0.221 0.000 2.062 209 K HA -0.145 4.199 4.320 0.040 0.000 0.205 209 K C 1.514 177.874 176.600 -0.401 0.000 1.051 209 K CA 1.369 57.440 56.287 -0.360 0.000 0.941 209 K CB 0.089 32.279 32.500 -0.517 0.000 0.719 209 K HN 0.332 nan 8.250 nan 0.000 0.440 210 H N -1.770 117.252 119.070 -0.081 0.000 3.058 210 H HA 0.247 4.819 4.556 0.026 0.000 0.258 210 H C 0.420 175.702 175.328 -0.077 0.000 1.015 210 H CA 0.238 56.244 56.048 -0.069 0.000 1.210 210 H CB 1.287 31.005 29.762 -0.074 0.000 1.481 210 H HN 0.024 nan 8.280 nan 0.000 0.492 211 S N 1.919 117.616 115.700 -0.006 0.000 2.843 211 S HA -0.000 4.494 4.470 0.040 0.000 0.249 211 S C 1.761 176.297 174.600 -0.107 0.000 1.047 211 S CA -0.340 57.841 58.200 -0.031 0.000 1.042 211 S CB 0.724 63.909 63.200 -0.026 0.000 0.936 211 S HN 0.373 nan 8.310 nan 0.000 0.531 212 Q N 0.451 120.099 119.800 -0.254 0.000 2.291 212 Q HA 0.025 4.389 4.340 0.040 0.000 0.205 212 Q C 0.203 175.890 176.000 -0.522 0.000 0.970 212 Q CA 1.422 56.941 55.803 -0.472 0.000 0.876 212 Q CB -0.534 27.761 28.738 -0.737 0.000 0.935 212 Q HN 0.570 nan 8.270 nan 0.000 0.455 213 F N 0.864 120.813 119.950 -0.003 0.000 2.654 213 F HA 0.353 4.897 4.527 0.027 0.000 0.303 213 F C 0.561 176.351 175.800 -0.015 0.000 1.099 213 F CA -1.486 56.506 58.000 -0.012 0.000 1.270 213 F CB 0.378 39.368 39.000 -0.015 0.000 1.024 213 F HN -0.129 nan 8.300 nan 0.000 0.548 214 I N 1.094 121.732 120.570 0.114 0.000 2.741 214 I HA -0.051 4.143 4.170 0.040 0.000 0.288 214 I C 1.574 177.718 176.117 0.046 0.000 1.192 214 I CA 0.546 61.903 61.300 0.096 0.000 1.426 214 I CB 0.054 38.114 38.000 0.100 0.000 1.367 214 I HN 0.273 nan 8.210 nan 0.000 0.563 215 G N 6.909 115.667 108.800 -0.069 0.000 3.374 215 G HA2 0.135 4.119 3.960 0.040 0.000 0.252 215 G HA3 0.135 4.119 3.960 0.040 0.000 0.252 215 G C -0.256 174.244 174.900 -0.667 0.000 1.326 215 G CA 0.071 44.982 45.100 -0.315 0.000 1.133 215 G HN 0.526 nan 8.290 nan 0.000 0.528 216 Y N -1.322 119.008 120.300 0.049 0.000 2.534 216 Y HA 0.405 4.978 4.550 0.039 0.000 0.345 216 Y C -2.337 173.600 175.900 0.063 0.000 1.031 216 Y CA -2.732 55.403 58.100 0.057 0.000 1.022 216 Y CB 1.736 40.230 38.460 0.056 0.000 1.292 216 Y HN -0.092 nan 8.280 nan 0.000 0.459 217 P HA 0.190 nan 4.420 nan 0.000 0.264 217 P C -0.765 176.639 177.300 0.174 0.000 1.193 217 P CA 0.433 63.636 63.100 0.173 0.000 0.763 217 P CB 0.466 32.273 31.700 0.179 0.000 0.810 218 I N 2.667 123.307 120.570 0.118 0.000 2.354 218 I HA 0.198 4.392 4.170 0.040 0.000 0.286 218 I C 0.055 176.233 176.117 0.101 0.000 1.007 218 I CA -0.254 61.098 61.300 0.087 0.000 1.167 218 I CB 1.426 39.454 38.000 0.048 0.000 1.320 218 I HN 0.153 nan 8.210 nan 0.000 0.458 219 T N 7.146 121.785 114.554 0.140 0.000 2.756 219 T HA 0.332 4.706 4.350 0.040 0.000 0.290 219 T C -0.351 174.494 174.700 0.242 0.000 0.985 219 T CA -0.359 61.862 62.100 0.201 0.000 0.955 219 T CB 1.124 70.171 68.868 0.299 0.000 0.930 219 T HN 0.212 nan 8.240 nan 0.000 0.451 220 L N 5.623 126.957 121.223 0.186 0.000 2.268 220 L HA 0.496 4.860 4.340 0.040 0.000 0.289 220 L C -0.870 176.171 176.870 0.285 0.000 1.064 220 L CA -0.530 54.424 54.840 0.189 0.000 0.824 220 L CB -0.691 41.429 42.059 0.101 0.000 1.202 220 L HN 0.388 nan 8.230 nan 0.000 0.433 221 F N 4.412 124.369 119.950 0.013 0.000 2.450 221 F HA 0.368 4.918 4.527 0.040 0.000 0.339 221 F C 0.631 176.439 175.800 0.014 0.000 1.146 221 F CA -0.307 57.702 58.000 0.014 0.000 1.267 221 F CB 0.857 39.865 39.000 0.013 0.000 1.178 221 F HN 0.387 nan 8.300 nan 0.000 0.585 222 V N -0.598 119.405 119.914 0.149 0.000 2.667 222 V HA 0.514 4.658 4.120 0.040 0.000 0.308 222 V C -0.203 175.944 176.094 0.088 0.000 1.048 222 V CA -1.153 61.201 62.300 0.090 0.000 0.928 222 V CB 1.582 33.427 31.823 0.036 0.000 1.004 222 V HN 0.646 nan 8.190 nan 0.000 0.444 223 E N 2.337 122.580 120.200 0.070 0.000 2.354 223 E HA 0.446 4.820 4.350 0.040 0.000 0.269 223 E C -0.511 176.115 176.600 0.044 0.000 1.036 223 E CA -0.058 56.380 56.400 0.063 0.000 0.876 223 E CB 0.949 30.679 29.700 0.050 0.000 1.009 223 E HN 0.710 nan 8.360 nan 0.000 0.416 224 K N 0.000 120.427 120.400 0.045 0.000 2.780 224 K HA 0.000 4.344 4.320 0.040 0.000 0.191 224 K CA 0.000 56.306 56.287 0.032 0.000 0.838 224 K CB 0.000 32.514 32.500 0.023 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543