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 1s9c_1_J DATA FIRST_RESID 12 DATA SEQUENCE GQKLPPFSYA YTELEAIMYA LGVGASIKDP KDLKFIYEGS SDFSCLPTFG DATA SEQUENCE VIIGQKSMMX XXXXXXXXXX INFAKVLHGE QYLELYKPLP RAGKLKCEAV DATA SEQUENCE VADVLDKGXX VVIIMDVYSY SEXELICHNQ FSLFLXXXXX XXXXRTSDKV DATA SEQUENCE KVAVAIPNRP PDAVLTDTTS LNQAALYRLS GDWNPLHIDP NFASLAGFDK DATA SEQUENCE PILHGLCTFG FSARRVLQQF ADNDVSRFKA VKARFAKPVY PGQTLQTEMW DATA SEQUENCE KEGNRIHFQT KVQETGDIVI SNAYVDLA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.935 174.900 0.058 0.000 0.946 12 G CA 0.000 45.132 45.100 0.053 0.000 0.502 13 Q N 0.667 120.499 119.800 0.054 0.000 2.247 13 Q HA 0.312 4.652 4.340 0.000 0.000 0.184 13 Q C 1.205 177.250 176.000 0.074 0.000 1.067 13 Q CA -0.457 55.379 55.803 0.055 0.000 1.115 13 Q CB 0.807 29.571 28.738 0.043 0.000 1.147 13 Q HN 0.868 nan 8.270 nan 0.000 0.599 14 K N -0.391 120.053 120.400 0.073 0.000 2.476 14 K HA 0.362 4.682 4.320 0.000 0.000 0.263 14 K C -0.185 176.481 176.600 0.109 0.000 1.086 14 K CA -0.224 56.120 56.287 0.095 0.000 0.880 14 K CB 0.178 32.726 32.500 0.081 0.000 1.128 14 K HN 0.382 nan 8.250 nan 0.000 0.497 15 L N -0.915 120.385 121.223 0.128 0.000 2.540 15 L HA 0.350 4.690 4.340 0.000 0.000 0.256 15 L C -2.621 174.340 176.870 0.151 0.000 1.001 15 L CA -2.582 52.344 54.840 0.144 0.000 0.843 15 L CB 2.436 44.605 42.059 0.185 0.000 1.436 15 L HN 0.564 nan 8.230 nan 0.000 0.410 16 P HA 0.099 nan 4.420 nan 0.000 0.261 16 P C -2.371 175.066 177.300 0.228 0.000 1.203 16 P CA -0.568 62.622 63.100 0.149 0.000 0.767 16 P CB -0.271 31.504 31.700 0.124 0.000 0.785 17 P HA 0.145 nan 4.420 nan 0.000 0.271 17 P C -0.837 176.632 177.300 0.282 0.000 1.218 17 P CA 0.158 63.383 63.100 0.207 0.000 0.780 17 P CB 0.456 32.214 31.700 0.097 0.000 0.901 18 F N -1.318 118.681 119.950 0.082 0.000 2.869 18 F HA 0.762 5.289 4.527 0.000 0.000 0.325 18 F C -1.179 174.681 175.800 0.100 0.000 1.184 18 F CA -1.267 56.781 58.000 0.080 0.000 0.951 18 F CB 0.879 39.922 39.000 0.073 0.000 1.421 18 F HN 0.418 nan 8.300 nan 0.000 0.501 19 S N -0.117 115.627 115.700 0.073 0.000 2.536 19 S HA 0.615 5.085 4.470 0.000 0.000 0.271 19 S C -2.187 172.551 174.600 0.230 0.000 1.134 19 S CA -0.598 57.599 58.200 -0.004 0.000 0.897 19 S CB 1.695 64.908 63.200 0.022 0.000 1.094 19 S HN 1.021 nan 8.310 nan 0.000 0.473 20 Y N 1.844 122.198 120.300 0.090 0.000 2.328 20 Y HA 0.696 5.247 4.550 0.001 0.000 0.336 20 Y C -0.370 175.644 175.900 0.190 0.000 0.960 20 Y CA -0.560 57.649 58.100 0.181 0.000 1.134 20 Y CB 1.250 39.823 38.460 0.188 0.000 1.166 20 Y HN 1.155 nan 8.280 nan 0.000 0.464 21 A N 6.396 128.954 122.820 -0.437 0.000 2.337 21 A HA 0.793 5.113 4.320 0.000 0.000 0.329 21 A C -1.875 175.429 177.584 -0.468 0.000 1.146 21 A CA -0.463 51.381 52.037 -0.322 0.000 0.800 21 A CB 0.651 19.534 19.000 -0.196 0.000 1.220 21 A HN 0.889 nan 8.150 nan 0.000 0.472 22 Y N -0.939 119.227 120.300 -0.222 0.000 2.670 22 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 22 Y C -0.119 175.792 175.900 0.019 0.000 1.185 22 Y CA -0.418 57.642 58.100 -0.067 0.000 1.053 22 Y CB 0.881 39.512 38.460 0.285 0.000 1.298 22 Y HN 0.884 nan 8.280 nan 0.000 0.459 23 T N -2.629 112.072 114.554 0.246 0.000 2.742 23 T HA 0.375 4.726 4.350 0.000 0.000 0.282 23 T C 0.185 175.018 174.700 0.221 0.000 1.025 23 T CA -0.507 61.668 62.100 0.124 0.000 1.020 23 T CB 1.684 70.575 68.868 0.037 0.000 1.317 23 T HN 0.649 nan 8.240 nan 0.000 0.538 24 E N -0.104 120.155 120.200 0.099 0.000 2.171 24 E HA -0.046 4.304 4.350 0.000 0.000 0.197 24 E C 1.783 178.440 176.600 0.095 0.000 0.997 24 E CA 0.993 57.443 56.400 0.084 0.000 0.810 24 E CB -0.501 29.034 29.700 -0.275 0.000 0.738 24 E HN 0.521 nan 8.360 nan 0.000 0.467 25 L N 1.332 122.593 121.223 0.063 0.000 1.956 25 L HA -0.255 4.085 4.340 0.000 0.000 0.216 25 L C 1.734 178.664 176.870 0.100 0.000 1.073 25 L CA 2.049 56.933 54.840 0.073 0.000 0.762 25 L CB -0.605 41.495 42.059 0.068 0.000 0.889 25 L HN -0.062 nan 8.230 nan 0.000 0.433 26 E N 0.222 120.509 120.200 0.145 0.000 2.171 26 E HA -0.214 4.136 4.350 0.000 0.000 0.197 26 E C 2.124 178.729 176.600 0.009 0.000 0.997 26 E CA 1.547 58.056 56.400 0.182 0.000 0.810 26 E CB -0.715 29.217 29.700 0.386 0.000 0.738 26 E HN 0.684 nan 8.360 nan 0.000 0.467 27 A N 0.450 123.165 122.820 -0.175 0.000 1.855 27 A HA -0.114 4.206 4.320 0.000 0.000 0.215 27 A C 2.268 179.801 177.584 -0.085 0.000 1.191 27 A CA 1.224 52.979 52.037 -0.470 0.000 0.613 27 A CB -0.597 18.213 19.000 -0.316 0.000 0.829 27 A HN 0.204 nan 8.150 nan 0.000 0.442 28 I N -0.968 119.657 120.570 0.092 0.000 2.226 28 I HA -0.295 3.876 4.170 0.000 0.000 0.245 28 I C 2.731 178.894 176.117 0.076 0.000 1.100 28 I CA 1.711 63.094 61.300 0.138 0.000 1.374 28 I CB -0.289 37.818 38.000 0.177 0.000 1.057 28 I HN 0.403 nan 8.210 nan 0.000 0.413 29 M N -0.270 119.373 119.600 0.072 0.000 2.108 29 M HA -0.298 4.182 4.480 0.000 0.000 0.261 29 M C 2.475 178.802 176.300 0.045 0.000 1.066 29 M CA 2.061 57.393 55.300 0.053 0.000 1.107 29 M CB -0.319 32.321 32.600 0.066 0.000 1.356 29 M HN 0.252 nan 8.290 nan 0.000 0.406 30 Y N 0.397 120.671 120.300 -0.042 0.000 2.145 30 Y HA -0.212 4.339 4.550 0.000 0.000 0.286 30 Y C 2.204 178.078 175.900 -0.044 0.000 1.145 30 Y CA 1.851 59.936 58.100 -0.025 0.000 1.148 30 Y CB -0.679 37.832 38.460 0.086 0.000 0.981 30 Y HN 0.267 nan 8.280 nan 0.000 0.507 31 A N 0.570 123.355 122.820 -0.059 0.000 1.883 31 A HA -0.198 4.122 4.320 0.000 0.000 0.217 31 A C 2.362 179.807 177.584 -0.231 0.000 1.186 31 A CA 2.023 53.944 52.037 -0.195 0.000 0.624 31 A CB -1.220 17.749 19.000 -0.052 0.000 0.822 31 A HN 0.580 nan 8.150 nan 0.000 0.444 32 L N -0.902 120.250 121.223 -0.118 0.000 1.994 32 L HA -0.137 4.204 4.340 0.000 0.000 0.208 32 L C 2.805 179.590 176.870 -0.142 0.000 1.071 32 L CA 1.253 56.033 54.840 -0.100 0.000 0.745 32 L CB -0.909 41.132 42.059 -0.031 0.000 0.892 32 L HN 0.502 nan 8.230 nan 0.000 0.431 33 G N -1.327 107.400 108.800 -0.122 0.000 2.535 33 G HA2 -0.167 3.794 3.960 0.000 0.000 0.218 33 G HA3 -0.167 3.794 3.960 0.000 0.000 0.218 33 G C 1.285 176.112 174.900 -0.123 0.000 1.122 33 G CA 0.538 45.607 45.100 -0.051 0.000 0.769 33 G HN 0.256 nan 8.290 nan 0.000 0.549 34 V N -0.501 119.162 119.914 -0.418 0.000 3.483 34 V HA 0.495 4.615 4.120 0.000 0.000 0.301 34 V C 1.673 176.957 176.094 -1.350 0.000 1.389 34 V CA 1.197 63.059 62.300 -0.729 0.000 1.101 34 V CB 0.212 31.503 31.823 -0.886 0.000 0.971 34 V HN 0.653 nan 8.190 nan 0.000 0.434 35 G N 0.244 108.485 108.800 -0.932 0.000 2.352 35 G HA2 -0.124 3.836 3.960 0.000 0.000 0.204 35 G HA3 -0.124 3.836 3.960 0.000 0.000 0.204 35 G C 0.567 175.229 174.900 -0.397 0.000 1.004 35 G CA -0.000 44.550 45.100 -0.917 0.000 0.648 35 G HN 1.192 nan 8.290 nan 0.000 0.491 36 A N 0.279 122.896 122.820 -0.338 0.000 2.565 36 A HA 0.576 4.897 4.320 0.000 0.000 0.237 36 A C 0.681 178.225 177.584 -0.066 0.000 1.053 36 A CA 1.774 53.725 52.037 -0.143 0.000 0.755 36 A CB 0.372 19.333 19.000 -0.065 0.000 0.980 36 A HN 1.851 nan 8.150 nan 0.000 0.506 37 S N 1.088 116.778 115.700 -0.018 0.000 2.540 37 S HA 0.463 4.933 4.470 0.000 0.000 0.275 37 S C 0.584 175.190 174.600 0.010 0.000 1.123 37 S CA -0.184 58.014 58.200 -0.003 0.000 0.907 37 S CB 0.908 64.106 63.200 -0.003 0.000 1.081 37 S HN 1.187 nan 8.310 nan 0.000 0.476 38 I N 2.281 122.855 120.570 0.007 0.000 3.444 38 I HA 0.209 4.380 4.170 0.000 0.000 0.287 38 I C 1.809 177.922 176.117 -0.006 0.000 1.302 38 I CA 0.530 61.830 61.300 0.001 0.000 1.368 38 I CB -0.189 37.804 38.000 -0.012 0.000 1.048 38 I HN 0.611 nan 8.210 nan 0.000 0.487 39 K N 1.545 121.943 120.400 -0.003 0.000 2.211 39 K HA -0.169 4.151 4.320 0.000 0.000 0.203 39 K C 0.368 176.965 176.600 -0.006 0.000 1.050 39 K CA 1.015 57.299 56.287 -0.005 0.000 0.945 39 K CB 0.055 32.554 32.500 -0.001 0.000 0.732 39 K HN 0.399 nan 8.250 nan 0.000 0.451 40 D N 0.090 120.489 120.400 -0.002 0.000 2.392 40 D HA 0.153 4.793 4.640 0.000 0.000 0.228 40 D C -2.087 174.209 176.300 -0.006 0.000 1.074 40 D CA -2.686 51.312 54.000 -0.003 0.000 0.838 40 D CB 1.861 42.662 40.800 0.003 0.000 1.067 40 D HN -0.142 nan 8.370 nan 0.000 0.511 41 P HA -0.157 nan 4.420 nan 0.000 0.216 41 P C 0.882 178.164 177.300 -0.030 0.000 1.150 41 P CA 1.384 64.472 63.100 -0.020 0.000 0.843 41 P CB 0.278 31.966 31.700 -0.021 0.000 0.787 42 K N -0.940 119.440 120.400 -0.032 0.000 2.280 42 K HA -0.129 4.191 4.320 0.000 0.000 0.202 42 K C 1.116 177.661 176.600 -0.092 0.000 1.047 42 K CA 1.091 57.343 56.287 -0.059 0.000 0.942 42 K CB -0.423 32.057 32.500 -0.034 0.000 0.739 42 K HN 0.158 nan 8.250 nan 0.000 0.457 43 D N 0.649 121.037 120.400 -0.020 0.000 2.347 43 D HA -0.055 4.585 4.640 0.000 0.000 0.213 43 D C 1.461 177.753 176.300 -0.012 0.000 0.985 43 D CA 0.230 54.258 54.000 0.047 0.000 0.879 43 D CB 0.087 40.948 40.800 0.103 0.000 0.919 43 D HN -0.009 nan 8.370 nan 0.000 0.526 44 L N 1.193 122.396 121.223 -0.033 0.000 2.187 44 L HA -0.153 4.187 4.340 0.000 0.000 0.213 44 L C 2.014 178.883 176.870 -0.001 0.000 1.100 44 L CA 1.547 56.402 54.840 0.026 0.000 0.765 44 L CB -0.315 41.766 42.059 0.036 0.000 0.904 44 L HN -0.108 nan 8.230 nan 0.000 0.437 45 K N -1.288 118.967 120.400 -0.242 0.000 2.152 45 K HA -0.204 4.116 4.320 0.000 0.000 0.206 45 K C 1.292 177.543 176.600 -0.582 0.000 1.048 45 K CA 1.778 57.779 56.287 -0.476 0.000 0.933 45 K CB -0.135 31.857 32.500 -0.847 0.000 0.721 45 K HN 0.375 nan 8.250 nan 0.000 0.447 46 F N -0.636 119.266 119.950 -0.081 0.000 2.704 46 F HA 0.260 4.787 4.527 0.000 0.000 0.304 46 F C 1.404 177.226 175.800 0.037 0.000 1.094 46 F CA -0.198 57.700 58.000 -0.170 0.000 1.275 46 F CB 0.355 39.253 39.000 -0.169 0.000 1.073 46 F HN -0.082 nan 8.300 nan 0.000 0.586 47 I N -1.929 118.804 120.570 0.272 0.000 3.790 47 I HA 0.019 4.189 4.170 0.000 0.000 0.305 47 I C -0.370 175.955 176.117 0.346 0.000 1.253 47 I CA 0.227 61.687 61.300 0.267 0.000 1.355 47 I CB 0.414 38.511 38.000 0.160 0.000 1.137 47 I HN -0.112 nan 8.210 nan 0.000 0.435 48 Y N 3.970 124.391 120.300 0.202 0.000 2.334 48 Y HA 0.201 4.751 4.550 0.000 0.000 0.336 48 Y C 1.371 177.304 175.900 0.056 0.000 0.960 48 Y CA -1.877 56.282 58.100 0.098 0.000 1.164 48 Y CB 0.654 39.142 38.460 0.046 0.000 1.155 48 Y HN 0.122 nan 8.280 nan 0.000 0.478 49 E N 2.974 122.900 120.200 -0.456 0.000 2.204 49 E HA -0.108 4.242 4.350 0.000 0.000 0.195 49 E C 1.567 177.614 176.600 -0.922 0.000 0.990 49 E CA 1.268 57.008 56.400 -1.099 0.000 0.821 49 E CB -0.628 28.565 29.700 -0.845 0.000 0.750 49 E HN 0.899 nan 8.360 nan 0.000 0.477 50 G N 1.129 109.041 108.800 -1.481 0.000 2.471 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 50 G C 0.898 175.298 174.900 -0.833 0.000 1.125 50 G CA 0.464 44.750 45.100 -1.355 0.000 0.775 50 G HN 0.341 nan 8.290 nan 0.000 0.548 51 S N 0.454 115.736 115.700 -0.697 0.000 2.552 51 S HA 0.157 4.627 4.470 0.000 0.000 0.289 51 S C 2.001 176.561 174.600 -0.066 0.000 1.304 51 S CA 0.492 58.626 58.200 -0.109 0.000 1.063 51 S CB 0.722 63.969 63.200 0.077 0.000 0.848 51 S HN 0.479 nan 8.310 nan 0.000 0.499 52 S N 2.772 118.453 115.700 -0.031 0.000 2.474 52 S HA -0.068 4.403 4.470 0.000 0.000 0.235 52 S C 1.130 175.730 174.600 -0.001 0.000 0.997 52 S CA 0.951 59.139 58.200 -0.020 0.000 0.949 52 S CB -0.122 63.069 63.200 -0.014 0.000 0.766 52 S HN 0.779 nan 8.310 nan 0.000 0.517 53 D N 0.221 120.616 120.400 -0.008 0.000 2.360 53 D HA 0.189 4.829 4.640 0.000 0.000 0.210 53 D C -0.022 176.244 176.300 -0.056 0.000 1.047 53 D CA -0.825 53.149 54.000 -0.044 0.000 0.854 53 D CB -0.382 40.364 40.800 -0.089 0.000 0.936 53 D HN 0.382 nan 8.370 nan 0.000 0.514 54 F N 1.713 121.582 119.950 -0.135 0.000 2.500 54 F HA -0.073 4.455 4.527 0.001 0.000 0.409 54 F C 0.020 175.779 175.800 -0.069 0.000 0.982 54 F CA 0.600 58.525 58.000 -0.125 0.000 1.163 54 F CB 0.253 39.177 39.000 -0.127 0.000 0.942 54 F HN -0.260 nan 8.300 nan 0.000 0.535 55 S N 4.749 119.926 115.700 -0.872 0.000 2.627 55 S HA 0.487 4.957 4.470 0.000 0.000 0.283 55 S C -1.185 173.033 174.600 -0.638 0.000 1.127 55 S CA -0.899 56.989 58.200 -0.520 0.000 0.863 55 S CB 1.630 64.729 63.200 -0.168 0.000 1.121 55 S HN 0.866 nan 8.310 nan 0.000 0.479 56 C N 2.584 121.699 119.300 -0.308 0.000 2.350 56 C HA 0.620 5.081 4.460 0.000 0.000 0.348 56 C C -0.017 174.870 174.990 -0.172 0.000 1.260 56 C CA -0.798 58.062 59.018 -0.263 0.000 1.966 56 C CB -1.139 26.501 27.740 -0.167 0.000 2.380 56 C HN 0.813 nan 8.230 nan 0.000 0.535 57 L N 7.729 128.817 121.223 -0.226 0.000 2.453 57 L HA 0.202 4.542 4.340 0.000 0.000 0.272 57 L C -1.180 175.531 176.870 -0.266 0.000 1.182 57 L CA -0.924 53.721 54.840 -0.325 0.000 0.858 57 L CB 0.719 42.569 42.059 -0.348 0.000 1.120 57 L HN 0.592 nan 8.230 nan 0.000 0.474 58 P HA -0.224 nan 4.420 nan 0.000 0.217 58 P C 1.424 178.513 177.300 -0.350 0.000 1.162 58 P CA 1.737 64.546 63.100 -0.485 0.000 0.901 58 P CB -0.032 30.955 31.700 -1.189 0.000 0.793 59 T N -4.232 110.098 114.554 -0.373 0.000 3.139 59 T HA -0.156 4.195 4.350 0.000 0.000 0.267 59 T C 1.403 175.992 174.700 -0.185 0.000 1.164 59 T CA 0.277 62.304 62.100 -0.121 0.000 1.075 59 T CB -1.411 67.479 68.868 0.037 0.000 0.904 59 T HN -0.030 nan 8.240 nan 0.000 0.540 60 F N 2.641 122.283 119.950 -0.513 0.000 2.408 60 F HA 0.210 4.738 4.527 0.000 0.000 0.300 60 F C 2.130 177.606 175.800 -0.539 0.000 1.090 60 F CA 0.205 57.678 58.000 -0.878 0.000 1.427 60 F CB -0.748 37.838 39.000 -0.689 0.000 1.070 60 F HN 0.259 nan 8.300 nan 0.000 0.549 61 G N -0.127 108.471 108.800 -0.337 0.000 2.448 61 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 61 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 61 G C 1.718 176.435 174.900 -0.305 0.000 1.127 61 G CA 1.063 45.993 45.100 -0.284 0.000 0.766 61 G HN 0.333 nan 8.290 nan 0.000 0.552 62 V N 0.936 120.687 119.914 -0.271 0.000 2.490 62 V HA -0.111 4.009 4.120 0.000 0.000 0.250 62 V C 2.664 178.630 176.094 -0.213 0.000 1.061 62 V CA 1.202 63.397 62.300 -0.176 0.000 1.064 62 V CB -0.270 31.518 31.823 -0.059 0.000 0.670 62 V HN 0.405 nan 8.190 nan 0.000 0.461 63 I N -0.637 119.618 120.570 -0.525 0.000 2.439 63 I HA -0.166 4.004 4.170 0.000 0.000 0.251 63 I C 2.237 177.913 176.117 -0.734 0.000 1.139 63 I CA 1.392 62.297 61.300 -0.659 0.000 1.438 63 I CB -0.128 37.270 38.000 -1.003 0.000 1.085 63 I HN 0.253 nan 8.210 nan 0.000 0.427 64 I N 0.652 120.763 120.570 -0.765 0.000 2.179 64 I HA -0.215 3.955 4.170 0.000 0.000 0.242 64 I C 2.295 178.360 176.117 -0.088 0.000 1.088 64 I CA 1.753 62.772 61.300 -0.469 0.000 1.357 64 I CB -0.549 37.304 38.000 -0.245 0.000 1.051 64 I HN 0.236 nan 8.210 nan 0.000 0.409 65 G N -0.876 107.927 108.800 0.005 0.000 3.042 65 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 65 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 65 G C 1.362 176.384 174.900 0.203 0.000 1.166 65 G CA -0.191 45.048 45.100 0.232 0.000 0.767 65 G HN 0.355 nan 8.290 nan 0.000 0.546 66 Q N 0.409 120.243 119.800 0.056 0.000 2.269 66 Q HA 0.054 4.395 4.340 0.000 0.000 0.201 66 Q C 2.268 178.102 176.000 -0.277 0.000 0.946 66 Q CA 0.713 56.449 55.803 -0.112 0.000 0.877 66 Q CB -0.104 28.613 28.738 -0.036 0.000 0.963 66 Q HN 0.469 nan 8.270 nan 0.000 0.472 67 K N 0.705 120.987 120.400 -0.198 0.000 2.127 67 K HA -0.133 4.187 4.320 0.000 0.000 0.208 67 K C 0.532 176.778 176.600 -0.591 0.000 1.047 67 K CA 1.487 57.617 56.287 -0.262 0.000 0.927 67 K CB -0.159 32.362 32.500 0.035 0.000 0.716 67 K HN 0.199 nan 8.250 nan 0.000 0.450 68 S N 0.318 115.356 115.700 -1.103 0.000 4.139 68 S HA 0.270 4.740 4.470 0.000 0.000 0.215 68 S C 0.338 174.521 174.600 -0.696 0.000 1.390 68 S CA -0.366 57.222 58.200 -1.019 0.000 0.885 68 S CB 0.450 62.901 63.200 -1.248 0.000 1.560 68 S HN 0.450 nan 8.310 nan 0.000 0.449 69 M N 0.664 119.993 119.600 -0.453 0.000 5.774 69 M HA 0.052 4.532 4.480 0.000 0.000 0.689 69 M C -1.490 174.714 176.300 -0.160 0.000 2.421 69 M CA 0.239 55.301 55.300 -0.397 0.000 0.285 69 M CB 0.133 32.294 32.600 -0.732 0.000 1.709 69 M HN 0.455 nan 8.290 nan 0.000 0.740 83 N N 5.505 124.002 118.700 -0.338 0.000 2.558 83 N HA 0.314 5.054 4.740 0.000 0.000 0.233 83 N C 0.274 175.699 175.510 -0.141 0.000 1.038 83 N CA -0.260 52.657 53.050 -0.223 0.000 0.934 83 N CB 0.509 38.931 38.487 -0.107 0.000 1.175 83 N HN 0.403 nan 8.380 nan 0.000 0.512 84 F N 1.126 121.046 119.950 -0.050 0.000 2.773 84 F HA 0.023 4.550 4.527 0.000 0.000 0.299 84 F C 1.925 177.700 175.800 -0.041 0.000 1.204 84 F CA 0.002 57.963 58.000 -0.066 0.000 1.454 84 F CB -0.557 38.380 39.000 -0.105 0.000 1.117 84 F HN 0.521 nan 8.300 nan 0.000 0.590 85 A N -0.095 122.798 122.820 0.122 0.000 1.956 85 A HA 0.005 4.325 4.320 0.000 0.000 0.212 85 A C 2.030 179.662 177.584 0.079 0.000 1.188 85 A CA 0.413 52.504 52.037 0.091 0.000 0.675 85 A CB -0.089 18.949 19.000 0.064 0.000 0.845 85 A HN 0.316 nan 8.150 nan 0.000 0.455 86 K N -0.058 120.374 120.400 0.053 0.000 2.374 86 K HA 0.273 4.593 4.320 0.000 0.000 0.196 86 K C -0.251 176.373 176.600 0.040 0.000 1.023 86 K CA -0.120 56.188 56.287 0.036 0.000 1.103 86 K CB 0.511 33.008 32.500 -0.005 0.000 0.848 86 K HN 0.229 nan 8.250 nan 0.000 0.528 87 V N 2.654 122.614 119.914 0.076 0.000 2.740 87 V HA 0.019 4.140 4.120 0.000 0.000 0.303 87 V C 0.375 176.546 176.094 0.129 0.000 1.054 87 V CA -0.077 62.282 62.300 0.098 0.000 1.106 87 V CB 0.697 32.618 31.823 0.165 0.000 0.957 87 V HN 0.214 nan 8.190 nan 0.000 0.486 88 L N 4.205 125.529 121.223 0.168 0.000 2.282 88 L HA 0.411 4.751 4.340 0.000 0.000 0.288 88 L C 0.123 177.187 176.870 0.323 0.000 1.033 88 L CA -0.381 54.610 54.840 0.252 0.000 0.807 88 L CB 0.955 43.217 42.059 0.338 0.000 1.209 88 L HN 0.716 nan 8.230 nan 0.000 0.423 89 H N 2.442 121.625 119.070 0.189 0.000 2.820 89 H HA 0.168 4.725 4.556 0.000 0.000 0.278 89 H C 0.856 176.356 175.328 0.287 0.000 1.142 89 H CA -0.254 55.925 56.048 0.218 0.000 1.346 89 H CB 1.244 31.102 29.762 0.160 0.000 1.438 89 H HN 0.851 nan 8.280 nan 0.000 0.473 90 G N 3.747 112.857 108.800 0.517 0.000 2.490 90 G HA2 0.000 3.961 3.960 0.000 0.000 0.211 90 G HA3 0.000 3.961 3.960 0.000 0.000 0.211 90 G C -0.026 175.022 174.900 0.248 0.000 1.159 90 G CA 0.084 45.386 45.100 0.337 0.000 0.819 90 G HN 0.584 nan 8.290 nan 0.000 0.539 91 E N -1.571 118.776 120.200 0.245 0.000 2.446 91 E HA 0.588 4.939 4.350 0.000 0.000 0.276 91 E C -1.570 175.061 176.600 0.052 0.000 0.969 91 E CA -0.782 55.584 56.400 -0.058 0.000 0.800 91 E CB 2.058 31.726 29.700 -0.054 0.000 1.341 91 E HN 0.027 nan 8.360 nan 0.000 0.460 92 Q N 0.876 120.553 119.800 -0.204 0.000 2.340 92 Q HA 0.446 4.786 4.340 0.000 0.000 0.276 92 Q C -2.299 173.596 176.000 -0.177 0.000 1.048 92 Q CA -0.808 54.873 55.803 -0.204 0.000 0.832 92 Q CB 1.716 30.166 28.738 -0.479 0.000 1.373 92 Q HN 0.592 nan 8.270 nan 0.000 0.409 93 Y N 3.468 123.569 120.300 -0.332 0.000 2.433 93 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 93 Y C -2.375 173.343 175.900 -0.303 0.000 1.026 93 Y CA -1.008 56.932 58.100 -0.267 0.000 1.037 93 Y CB 1.503 39.814 38.460 -0.249 0.000 1.245 93 Y HN 0.744 nan 8.280 nan 0.000 0.443 94 L N 5.625 126.403 121.223 -0.741 0.000 2.431 94 L HA 0.635 4.975 4.340 0.000 0.000 0.266 94 L C -1.603 174.902 176.870 -0.609 0.000 0.978 94 L CA -0.401 54.146 54.840 -0.489 0.000 0.822 94 L CB 2.184 44.135 42.059 -0.180 0.000 1.310 94 L HN 0.772 nan 8.230 nan 0.000 0.409 95 E N 4.364 124.392 120.200 -0.286 0.000 2.256 95 E HA 0.507 4.857 4.350 0.000 0.000 0.268 95 E C -1.798 174.826 176.600 0.039 0.000 0.877 95 E CA -0.656 55.657 56.400 -0.144 0.000 0.757 95 E CB 1.577 31.284 29.700 0.011 0.000 1.183 95 E HN 0.716 nan 8.360 nan 0.000 0.418 96 L N 5.436 126.665 121.223 0.010 0.000 2.283 96 L HA 0.298 4.639 4.340 0.000 0.000 0.281 96 L C -0.040 176.872 176.870 0.070 0.000 1.033 96 L CA -0.584 54.322 54.840 0.109 0.000 0.848 96 L CB 0.446 42.573 42.059 0.113 0.000 1.226 96 L HN 0.730 nan 8.230 nan 0.000 0.429 97 Y N 1.383 121.735 120.300 0.085 0.000 2.439 97 Y HA 0.065 4.616 4.550 0.001 0.000 0.292 97 Y C 0.700 176.645 175.900 0.075 0.000 1.130 97 Y CA 0.510 58.661 58.100 0.085 0.000 1.254 97 Y CB 0.098 38.611 38.460 0.087 0.000 1.000 97 Y HN 0.403 nan 8.280 nan 0.000 0.554 98 K N -0.854 119.678 120.400 0.220 0.000 2.542 98 K HA 0.299 4.619 4.320 0.000 0.000 0.259 98 K C -3.002 173.675 176.600 0.129 0.000 0.932 98 K CA -2.079 54.298 56.287 0.152 0.000 0.820 98 K CB 2.195 34.783 32.500 0.146 0.000 1.345 98 K HN -0.322 nan 8.250 nan 0.000 0.432 99 P HA -0.016 nan 4.420 nan 0.000 0.264 99 P C -0.672 176.693 177.300 0.108 0.000 1.183 99 P CA 0.114 63.269 63.100 0.093 0.000 0.763 99 P CB 0.397 32.144 31.700 0.077 0.000 0.807 100 L N 5.922 127.210 121.223 0.109 0.000 2.410 100 L HA 0.210 4.550 4.340 0.000 0.000 0.273 100 L C -1.374 175.603 176.870 0.177 0.000 1.152 100 L CA -1.737 53.203 54.840 0.166 0.000 0.855 100 L CB -0.158 42.003 42.059 0.171 0.000 1.129 100 L HN 0.299 nan 8.230 nan 0.000 0.463 101 P HA 0.024 nan 4.420 nan 0.000 0.270 101 P C 0.008 177.467 177.300 0.265 0.000 1.223 101 P CA -0.513 62.700 63.100 0.189 0.000 0.785 101 P CB 0.467 32.247 31.700 0.133 0.000 0.923 102 R N 0.847 121.483 120.500 0.227 0.000 2.357 102 R HA 0.310 4.650 4.340 0.000 0.000 0.202 102 R C 0.333 176.829 176.300 0.327 0.000 1.047 102 R CA 0.344 56.657 56.100 0.355 0.000 1.034 102 R CB -0.234 30.313 30.300 0.413 0.000 0.875 102 R HN 0.516 nan 8.270 nan 0.000 0.473 103 A N -0.992 121.923 122.820 0.157 0.000 2.489 103 A HA 0.599 4.920 4.320 0.000 0.000 0.293 103 A C -0.622 176.688 177.584 -0.457 0.000 1.004 103 A CA -0.420 51.508 52.037 -0.181 0.000 0.626 103 A CB 0.688 19.640 19.000 -0.080 0.000 1.345 103 A HN 0.534 nan 8.150 nan 0.000 0.447 104 G N -0.456 107.935 108.800 -0.681 0.000 2.359 104 G HA2 0.494 4.454 3.960 0.000 0.000 0.314 104 G HA3 0.494 4.454 3.960 0.000 0.000 0.314 104 G C -1.612 173.033 174.900 -0.425 0.000 1.364 104 G CA -0.514 44.324 45.100 -0.437 0.000 0.978 104 G HN 0.800 nan 8.290 nan 0.000 0.615 105 K N -0.560 119.726 120.400 -0.190 0.000 2.207 105 K HA 0.833 5.153 4.320 0.000 0.000 0.255 105 K C -0.542 176.051 176.600 -0.011 0.000 0.941 105 K CA -0.615 55.614 56.287 -0.098 0.000 0.825 105 K CB 2.061 34.519 32.500 -0.070 0.000 1.119 105 K HN 0.429 nan 8.250 nan 0.000 0.430 106 L N 1.581 122.829 121.223 0.041 0.000 2.434 106 L HA 0.485 4.826 4.340 0.000 0.000 0.260 106 L C -0.891 175.999 176.870 0.034 0.000 0.983 106 L CA -0.945 53.938 54.840 0.071 0.000 0.820 106 L CB 2.240 44.379 42.059 0.135 0.000 1.361 106 L HN 0.476 nan 8.230 nan 0.000 0.410 107 K N 1.405 121.831 120.400 0.042 0.000 2.235 107 K HA 0.642 4.962 4.320 0.000 0.000 0.266 107 K C -1.481 175.108 176.600 -0.019 0.000 0.980 107 K CA -0.362 55.925 56.287 0.000 0.000 0.849 107 K CB 1.335 33.861 32.500 0.043 0.000 1.098 107 K HN 0.652 nan 8.250 nan 0.000 0.445 108 C N 3.190 122.327 119.300 -0.273 0.000 2.493 108 C HA 0.523 4.983 4.460 0.000 0.000 0.326 108 C C -0.872 173.991 174.990 -0.212 0.000 1.200 108 C CA -0.762 58.036 59.018 -0.367 0.000 1.739 108 C CB 0.962 28.114 27.740 -0.980 0.000 2.300 108 C HN 0.838 nan 8.230 nan 0.000 0.500 109 E N 0.784 121.023 120.200 0.065 0.000 2.263 109 E HA 0.626 4.976 4.350 0.000 0.000 0.268 109 E C -0.807 175.958 176.600 0.274 0.000 0.884 109 E CA -0.224 56.291 56.400 0.191 0.000 0.766 109 E CB 2.080 31.928 29.700 0.247 0.000 1.196 109 E HN 0.828 nan 8.360 nan 0.000 0.416 110 A N 2.118 125.101 122.820 0.271 0.000 2.309 110 A HA 0.916 5.236 4.320 0.000 0.000 0.317 110 A C -0.815 176.906 177.584 0.229 0.000 1.134 110 A CA -0.583 51.609 52.037 0.258 0.000 0.866 110 A CB 1.405 20.540 19.000 0.225 0.000 1.329 110 A HN 0.353 nan 8.150 nan 0.000 0.477 111 V N -0.676 119.369 119.914 0.217 0.000 3.167 111 V HA 0.253 4.373 4.120 0.000 0.000 0.293 111 V C -0.719 175.478 176.094 0.172 0.000 1.379 111 V CA -0.453 61.958 62.300 0.186 0.000 1.019 111 V CB 2.337 34.279 31.823 0.197 0.000 1.115 111 V HN 0.706 nan 8.190 nan 0.000 0.442 112 V N 3.308 123.308 119.914 0.143 0.000 2.525 112 V HA 0.245 4.365 4.120 0.000 0.000 0.326 112 V C 1.593 177.758 176.094 0.118 0.000 1.477 112 V CA 0.706 63.086 62.300 0.133 0.000 1.579 112 V CB -0.217 31.674 31.823 0.114 0.000 1.489 112 V HN 1.144 nan 8.190 nan 0.000 0.541 113 A N 1.172 124.073 122.820 0.134 0.000 1.941 113 A HA -0.285 4.035 4.320 0.000 0.000 0.233 113 A C 1.140 178.780 177.584 0.092 0.000 1.649 113 A CA 2.825 54.934 52.037 0.120 0.000 0.726 113 A CB -0.242 18.841 19.000 0.138 0.000 0.843 113 A HN 0.667 nan 8.150 nan 0.000 0.511 114 D N -4.697 115.757 120.400 0.090 0.000 2.623 114 D HA 0.564 5.204 4.640 0.000 0.000 0.241 114 D C -1.186 175.160 176.300 0.077 0.000 1.241 114 D CA -0.062 53.982 54.000 0.074 0.000 0.788 114 D CB 1.643 42.481 40.800 0.063 0.000 1.413 114 D HN 0.177 nan 8.370 nan 0.000 0.429 115 V N 1.365 121.319 119.914 0.068 0.000 3.113 115 V HA 0.739 4.860 4.120 0.000 0.000 0.316 115 V C 0.107 176.241 176.094 0.067 0.000 1.125 115 V CA -0.540 61.803 62.300 0.072 0.000 1.026 115 V CB 1.968 33.828 31.823 0.062 0.000 1.080 115 V HN 0.570 nan 8.190 nan 0.000 0.444 116 L N 0.344 121.613 121.223 0.076 0.000 2.441 116 L HA 0.699 5.039 4.340 0.000 0.000 0.240 116 L C -1.790 175.128 176.870 0.080 0.000 1.145 116 L CA -0.657 54.224 54.840 0.069 0.000 1.025 116 L CB 2.284 44.383 42.059 0.066 0.000 1.585 116 L HN 0.738 nan 8.230 nan 0.000 0.410 117 D N -0.929 119.517 120.400 0.076 0.000 2.927 117 D HA 0.363 5.003 4.640 0.000 0.000 0.219 117 D C -0.779 175.572 176.300 0.085 0.000 1.248 117 D CA -0.321 53.732 54.000 0.087 0.000 0.861 117 D CB 1.652 42.489 40.800 0.062 0.000 1.677 117 D HN 0.290 nan 8.370 nan 0.000 0.511 118 K N 1.709 122.184 120.400 0.125 0.000 2.517 118 K HA 0.498 4.818 4.320 0.000 0.000 0.210 118 K C 0.545 177.212 176.600 0.113 0.000 1.166 118 K CA 0.190 56.539 56.287 0.104 0.000 1.030 118 K CB 1.183 33.739 32.500 0.094 0.000 0.974 118 K HN 0.768 nan 8.250 nan 0.000 0.585 123 V N 6.792 126.902 119.914 0.327 0.000 2.788 123 V HA 0.232 4.353 4.120 0.000 0.000 0.307 123 V C 0.539 176.743 176.094 0.183 0.000 1.069 123 V CA 0.909 63.368 62.300 0.265 0.000 1.173 123 V CB 1.508 33.409 31.823 0.130 0.000 0.925 123 V HN 0.757 nan 8.190 nan 0.000 0.492 124 I N 5.757 126.433 120.570 0.177 0.000 2.641 124 I HA 0.385 4.555 4.170 0.000 0.000 0.275 124 I C -0.417 175.785 176.117 0.141 0.000 1.129 124 I CA -0.845 60.540 61.300 0.140 0.000 1.094 124 I CB 0.693 38.771 38.000 0.130 0.000 1.232 124 I HN 0.422 nan 8.210 nan 0.000 0.503 125 I N 7.050 127.693 120.570 0.123 0.000 2.845 125 I HA 0.016 4.186 4.170 0.000 0.000 0.290 125 I C 0.283 176.483 176.117 0.138 0.000 1.202 125 I CA 1.240 62.613 61.300 0.121 0.000 1.406 125 I CB 0.395 38.451 38.000 0.094 0.000 1.383 125 I HN 0.626 nan 8.210 nan 0.000 0.549 126 M N 6.572 126.269 119.600 0.161 0.000 2.197 126 M HA 0.418 4.898 4.480 0.000 0.000 0.301 126 M C -1.533 174.896 176.300 0.214 0.000 0.987 126 M CA -0.530 54.874 55.300 0.174 0.000 0.921 126 M CB 1.015 33.697 32.600 0.136 0.000 1.569 126 M HN 0.393 nan 8.290 nan 0.000 0.431 127 D N 3.424 123.949 120.400 0.208 0.000 2.175 127 D HA 0.503 5.144 4.640 0.000 0.000 0.248 127 D C -1.195 175.191 176.300 0.144 0.000 1.047 127 D CA -0.017 54.102 54.000 0.199 0.000 0.883 127 D CB 2.681 43.625 40.800 0.241 0.000 1.180 127 D HN 0.488 nan 8.370 nan 0.000 0.438 128 V N 3.262 123.195 119.914 0.031 0.000 2.567 128 V HA 0.369 4.489 4.120 0.000 0.000 0.298 128 V C -1.889 174.123 176.094 -0.137 0.000 1.047 128 V CA -0.554 61.790 62.300 0.072 0.000 0.880 128 V CB 0.793 32.745 31.823 0.215 0.000 1.009 128 V HN 0.362 nan 8.190 nan 0.000 0.429 129 Y N 3.575 123.921 120.300 0.076 0.000 2.342 129 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 129 Y C 0.792 176.532 175.900 -0.267 0.000 1.067 129 Y CA -0.485 57.526 58.100 -0.149 0.000 1.128 129 Y CB 2.188 40.477 38.460 -0.285 0.000 1.200 129 Y HN 0.650 nan 8.280 nan 0.000 0.464 130 S N 3.063 118.608 115.700 -0.258 0.000 2.498 130 S HA 0.541 5.012 4.470 0.000 0.000 0.317 130 S C -1.410 172.998 174.600 -0.319 0.000 1.090 130 S CA -0.845 57.240 58.200 -0.192 0.000 1.089 130 S CB 0.181 63.343 63.200 -0.062 0.000 0.997 130 S HN 0.413 nan 8.310 nan 0.000 0.470 131 Y N 0.628 120.937 120.300 0.014 0.000 2.420 131 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 131 Y C 1.624 177.533 175.900 0.015 0.000 1.094 131 Y CA -0.897 57.209 58.100 0.009 0.000 1.126 131 Y CB 1.430 39.882 38.460 -0.013 0.000 1.217 131 Y HN 0.630 nan 8.280 nan 0.000 0.462 132 S N 0.628 116.429 115.700 0.168 0.000 2.336 132 S HA 0.060 4.530 4.470 0.000 0.000 0.216 132 S C 0.200 174.852 174.600 0.087 0.000 1.032 132 S CA 1.549 59.812 58.200 0.105 0.000 0.973 132 S CB 0.030 63.282 63.200 0.087 0.000 0.888 132 S HN 0.841 nan 8.310 nan 0.000 0.455 136 L N 6.128 127.448 121.223 0.161 0.000 2.584 136 L HA 0.165 4.506 4.340 0.000 0.000 0.272 136 L C 0.009 176.817 176.870 -0.105 0.000 1.195 136 L CA 1.013 55.769 54.840 -0.141 0.000 0.920 136 L CB 0.234 42.104 42.059 -0.314 0.000 1.173 136 L HN 0.780 nan 8.230 nan 0.000 0.489 137 I N 3.503 124.011 120.570 -0.104 0.000 2.899 137 I HA 0.066 4.237 4.170 0.000 0.000 0.257 137 I C 0.419 176.633 176.117 0.160 0.000 1.115 137 I CA 0.608 61.944 61.300 0.061 0.000 1.451 137 I CB 0.353 38.401 38.000 0.080 0.000 1.251 137 I HN 0.750 nan 8.210 nan 0.000 0.456 138 C N -1.377 117.973 119.300 0.083 0.000 3.090 138 C HA 0.566 5.027 4.460 0.000 0.000 0.305 138 C C -0.475 174.612 174.990 0.162 0.000 1.292 138 C CA -0.719 58.422 59.018 0.205 0.000 1.482 138 C CB 1.274 29.079 27.740 0.109 0.000 1.897 138 C HN 0.414 nan 8.230 nan 0.000 0.469 139 H N 1.910 121.068 119.070 0.146 0.000 2.609 139 H HA 0.521 5.077 4.556 0.000 0.000 0.344 139 H C -1.265 174.052 175.328 -0.017 0.000 1.040 139 H CA -0.323 55.711 56.048 -0.023 0.000 1.216 139 H CB 1.137 31.017 29.762 0.196 0.000 1.529 139 H HN 0.796 nan 8.280 nan 0.000 0.519 140 N N 3.831 122.438 118.700 -0.156 0.000 2.321 140 N HA 0.092 4.832 4.740 0.000 0.000 0.299 140 N C -1.187 174.166 175.510 -0.261 0.000 1.048 140 N CA -0.500 52.383 53.050 -0.279 0.000 0.836 140 N CB 2.634 41.027 38.487 -0.157 0.000 1.269 140 N HN 0.650 nan 8.380 nan 0.000 0.486 141 Q N 2.751 122.377 119.800 -0.291 0.000 2.464 141 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 141 Q C -1.352 174.592 176.000 -0.094 0.000 1.020 141 Q CA -0.564 55.182 55.803 -0.094 0.000 0.716 141 Q CB 0.417 29.078 28.738 -0.128 0.000 1.230 141 Q HN 0.398 nan 8.270 nan 0.000 0.494 142 F N 1.085 121.014 119.950 -0.036 0.000 2.445 142 F HA 0.175 4.702 4.527 0.001 0.000 0.359 142 F C 0.892 176.678 175.800 -0.023 0.000 1.101 142 F CA -0.179 57.776 58.000 -0.075 0.000 1.177 142 F CB 1.527 40.385 39.000 -0.237 0.000 1.110 142 F HN 0.254 nan 8.300 nan 0.000 0.522 143 S N 5.978 121.796 115.700 0.196 0.000 2.415 143 S HA 0.584 5.054 4.470 0.000 0.000 0.313 143 S C -0.347 174.384 174.600 0.219 0.000 1.067 143 S CA -0.672 57.633 58.200 0.176 0.000 1.099 143 S CB -0.410 62.871 63.200 0.134 0.000 0.991 143 S HN 0.539 nan 8.310 nan 0.000 0.491 144 L N 3.552 124.890 121.223 0.192 0.000 2.440 144 L HA 0.756 5.096 4.340 0.000 0.000 0.262 144 L C -0.466 176.593 176.870 0.314 0.000 1.072 144 L CA -1.041 53.931 54.840 0.219 0.000 0.798 144 L CB 0.707 42.866 42.059 0.166 0.000 1.307 144 L HN 0.594 nan 8.230 nan 0.000 0.475 145 F N 0.947 120.964 119.950 0.111 0.000 2.608 145 F HA 0.716 5.243 4.527 0.001 0.000 0.309 145 F C -1.469 174.378 175.800 0.078 0.000 1.103 145 F CA -0.839 57.215 58.000 0.091 0.000 0.954 145 F CB 1.612 40.670 39.000 0.096 0.000 1.267 145 F HN 0.174 nan 8.300 nan 0.000 0.444 157 T N -2.794 111.767 114.554 0.012 0.000 2.590 157 T HA 0.626 4.976 4.350 0.000 0.000 0.282 157 T C -0.940 173.770 174.700 0.016 0.000 0.989 157 T CA -0.512 61.595 62.100 0.011 0.000 1.091 157 T CB 1.988 70.859 68.868 0.005 0.000 1.460 157 T HN -0.044 nan 8.240 nan 0.000 0.499 158 S N 0.126 115.835 115.700 0.015 0.000 2.584 158 S HA 0.281 4.751 4.470 0.000 0.000 0.280 158 S C -0.008 174.601 174.600 0.015 0.000 1.162 158 S CA -0.022 58.190 58.200 0.019 0.000 0.951 158 S CB 1.296 64.513 63.200 0.028 0.000 1.108 158 S HN 0.905 nan 8.310 nan 0.000 0.464 159 D N 3.732 124.142 120.400 0.016 0.000 2.350 159 D HA -0.072 4.568 4.640 0.000 0.000 0.216 159 D C 0.806 177.117 176.300 0.017 0.000 0.968 159 D CA 0.561 54.569 54.000 0.013 0.000 0.894 159 D CB 0.157 40.965 40.800 0.014 0.000 0.909 159 D HN 0.544 nan 8.370 nan 0.000 0.520 160 K N 0.611 121.026 120.400 0.025 0.000 2.404 160 K HA 0.101 4.422 4.320 0.000 0.000 0.194 160 K C 0.584 177.200 176.600 0.026 0.000 1.023 160 K CA -0.109 56.199 56.287 0.035 0.000 1.094 160 K CB 1.115 33.646 32.500 0.052 0.000 0.841 160 K HN 0.172 nan 8.250 nan 0.000 0.523 161 V N -1.175 118.742 119.914 0.005 0.000 2.732 161 V HA 0.396 4.516 4.120 0.000 0.000 0.310 161 V C -0.376 175.677 176.094 -0.069 0.000 1.053 161 V CA -1.129 61.160 62.300 -0.019 0.000 0.957 161 V CB 1.720 33.542 31.823 -0.002 0.000 1.018 161 V HN -0.128 nan 8.190 nan 0.000 0.452 162 K N 3.551 123.867 120.400 -0.140 0.000 2.206 162 K HA 0.391 4.711 4.320 0.000 0.000 0.268 162 K C -0.410 176.152 176.600 -0.064 0.000 1.111 162 K CA -0.227 55.927 56.287 -0.221 0.000 0.955 162 K CB 0.880 32.999 32.500 -0.635 0.000 1.406 162 K HN 0.709 nan 8.250 nan 0.000 0.427 163 V N 2.235 122.142 119.914 -0.013 0.000 2.788 163 V HA -0.008 4.112 4.120 0.000 0.000 0.307 163 V C 1.179 177.322 176.094 0.082 0.000 1.069 163 V CA -0.340 61.972 62.300 0.021 0.000 1.173 163 V CB 0.453 32.284 31.823 0.013 0.000 0.925 163 V HN 0.725 nan 8.190 nan 0.000 0.492 164 A N 4.723 127.568 122.820 0.041 0.000 2.280 164 A HA 0.700 5.020 4.320 0.000 0.000 0.268 164 A C -0.302 177.330 177.584 0.080 0.000 1.111 164 A CA -0.376 51.690 52.037 0.049 0.000 0.814 164 A CB 0.627 19.606 19.000 -0.034 0.000 1.093 164 A HN 0.812 nan 8.150 nan 0.000 0.498 165 V N -0.343 119.629 119.914 0.097 0.000 2.760 165 V HA 0.590 4.710 4.120 0.000 0.000 0.309 165 V C 0.446 176.550 176.094 0.016 0.000 1.077 165 V CA -0.440 61.899 62.300 0.065 0.000 0.910 165 V CB 1.327 33.199 31.823 0.081 0.000 1.008 165 V HN 1.328 nan 8.190 nan 0.000 0.424 166 A N 4.872 127.664 122.820 -0.046 0.000 2.445 166 A HA 0.641 4.961 4.320 0.000 0.000 0.242 166 A C 0.135 177.591 177.584 -0.214 0.000 1.075 166 A CA -0.174 51.788 52.037 -0.125 0.000 0.777 166 A CB 0.081 18.998 19.000 -0.138 0.000 1.013 166 A HN 1.075 nan 8.150 nan 0.000 0.493 167 I N -0.164 120.194 120.570 -0.353 0.000 2.662 167 I HA 0.492 4.662 4.170 0.000 0.000 0.291 167 I C -2.415 173.211 176.117 -0.818 0.000 1.046 167 I CA -2.091 58.790 61.300 -0.698 0.000 1.361 167 I CB 0.352 37.740 38.000 -1.020 0.000 1.429 167 I HN 0.298 nan 8.210 nan 0.000 0.558 168 P HA -0.006 nan 4.420 nan 0.000 0.266 168 P C -0.706 176.271 177.300 -0.539 0.000 1.193 168 P CA 0.060 62.716 63.100 -0.739 0.000 0.770 168 P CB 0.266 31.567 31.700 -0.666 0.000 0.836 169 N N 3.770 122.307 118.700 -0.273 0.000 3.124 169 N HA 0.093 4.833 4.740 0.000 0.000 0.284 169 N C -0.506 174.988 175.510 -0.027 0.000 1.209 169 N CA -0.228 52.739 53.050 -0.138 0.000 1.149 169 N CB -0.678 37.745 38.487 -0.107 0.000 1.434 169 N HN 0.395 nan 8.380 nan 0.000 0.529 170 R N 0.061 120.608 120.500 0.079 0.000 2.753 170 R HA 0.429 4.770 4.340 0.000 0.000 0.272 170 R C -3.203 173.317 176.300 0.367 0.000 1.034 170 R CA -1.194 55.011 56.100 0.175 0.000 0.869 170 R CB 0.454 30.845 30.300 0.151 0.000 1.264 170 R HN -0.014 nan 8.270 nan 0.000 0.481 171 P HA 0.115 nan 4.420 nan 0.000 0.266 171 P C -2.386 174.955 177.300 0.069 0.000 1.195 171 P CA -0.834 62.369 63.100 0.171 0.000 0.768 171 P CB -0.191 31.550 31.700 0.068 0.000 0.838 172 P HA -0.007 nan 4.420 nan 0.000 0.266 172 P C 0.643 177.668 177.300 -0.459 0.000 1.193 172 P CA 0.405 62.906 63.100 -0.998 0.000 0.770 172 P CB 0.301 31.427 31.700 -0.956 0.000 0.836 173 D N 0.566 120.728 120.400 -0.397 0.000 2.234 173 D HA 0.101 4.741 4.640 0.000 0.000 0.205 173 D C 0.580 176.857 176.300 -0.039 0.000 0.962 173 D CA 1.165 55.115 54.000 -0.083 0.000 0.855 173 D CB 0.286 41.134 40.800 0.080 0.000 0.951 173 D HN 0.431 nan 8.370 nan 0.000 0.500 174 A N -0.206 122.564 122.820 -0.084 0.000 2.605 174 A HA 0.514 4.835 4.320 0.000 0.000 0.294 174 A C -1.693 175.832 177.584 -0.098 0.000 1.062 174 A CA -0.613 51.391 52.037 -0.056 0.000 0.682 174 A CB 1.952 20.947 19.000 -0.008 0.000 1.278 174 A HN -0.016 nan 8.150 nan 0.000 0.410 175 V N 2.546 122.410 119.914 -0.084 0.000 2.655 175 V HA 0.703 4.824 4.120 0.000 0.000 0.301 175 V C -1.670 174.398 176.094 -0.044 0.000 1.082 175 V CA -0.477 61.781 62.300 -0.070 0.000 0.899 175 V CB 1.130 32.899 31.823 -0.090 0.000 1.014 175 V HN 0.882 nan 8.190 nan 0.000 0.429 176 L N 5.808 127.014 121.223 -0.027 0.000 2.325 176 L HA 0.795 5.135 4.340 0.000 0.000 0.278 176 L C 0.484 177.350 176.870 -0.007 0.000 1.023 176 L CA -0.518 54.309 54.840 -0.022 0.000 0.811 176 L CB 2.261 44.305 42.059 -0.026 0.000 1.249 176 L HN 0.825 nan 8.230 nan 0.000 0.431 177 T N -2.052 112.499 114.554 -0.005 0.000 2.925 177 T HA 0.631 4.981 4.350 0.000 0.000 0.285 177 T C -0.838 173.870 174.700 0.014 0.000 1.021 177 T CA -0.782 61.317 62.100 -0.001 0.000 1.042 177 T CB 2.039 70.902 68.868 -0.007 0.000 1.037 177 T HN 0.494 nan 8.240 nan 0.000 0.481 178 D N 0.751 121.155 120.400 0.007 0.000 2.896 178 D HA 0.438 5.079 4.640 0.000 0.000 0.241 178 D C -0.963 175.317 176.300 -0.035 0.000 1.188 178 D CA -0.411 53.612 54.000 0.039 0.000 0.879 178 D CB 1.885 42.782 40.800 0.162 0.000 1.553 178 D HN 0.558 nan 8.370 nan 0.000 0.515 179 T N 1.897 116.455 114.554 0.006 0.000 2.743 179 T HA 0.361 4.711 4.350 0.000 0.000 0.293 179 T C 0.146 174.828 174.700 -0.030 0.000 0.945 179 T CA -0.375 61.711 62.100 -0.024 0.000 1.030 179 T CB 0.902 69.771 68.868 0.003 0.000 0.912 179 T HN 0.175 nan 8.240 nan 0.000 0.483 180 T N 2.991 117.476 114.554 -0.114 0.000 2.910 180 T HA 0.304 4.654 4.350 0.000 0.000 0.293 180 T C 0.675 175.362 174.700 -0.020 0.000 1.015 180 T CA -0.334 61.694 62.100 -0.119 0.000 1.094 180 T CB 1.061 69.800 68.868 -0.215 0.000 0.968 180 T HN 0.580 nan 8.240 nan 0.000 0.521 181 S N 1.306 117.021 115.700 0.024 0.000 2.610 181 S HA 0.217 4.687 4.470 0.000 0.000 0.273 181 S C 1.259 175.876 174.600 0.028 0.000 1.274 181 S CA -0.824 57.396 58.200 0.033 0.000 1.023 181 S CB 0.397 63.627 63.200 0.051 0.000 0.962 181 S HN 0.531 nan 8.310 nan 0.000 0.523 182 L N 3.463 124.704 121.223 0.030 0.000 2.353 182 L HA 0.105 4.445 4.340 0.000 0.000 0.220 182 L C 1.519 178.416 176.870 0.044 0.000 1.133 182 L CA 1.570 56.431 54.840 0.035 0.000 0.798 182 L CB -0.606 41.473 42.059 0.032 0.000 0.922 182 L HN 0.674 nan 8.230 nan 0.000 0.445 183 N N -1.658 117.069 118.700 0.045 0.000 2.204 183 N HA -0.024 4.716 4.740 0.000 0.000 0.219 183 N C 1.241 176.786 175.510 0.059 0.000 1.151 183 N CA -0.052 53.030 53.050 0.053 0.000 0.867 183 N CB 0.759 39.275 38.487 0.047 0.000 1.043 183 N HN 0.257 nan 8.380 nan 0.000 0.516 184 Q N 1.899 121.734 119.800 0.058 0.000 2.096 184 Q HA -0.104 4.237 4.340 0.000 0.000 0.208 184 Q C 1.971 178.020 176.000 0.082 0.000 0.993 184 Q CA 2.258 58.103 55.803 0.070 0.000 0.862 184 Q CB -0.292 28.478 28.738 0.053 0.000 0.915 184 Q HN 0.403 nan 8.270 nan 0.000 0.416 185 A N -0.176 122.701 122.820 0.096 0.000 1.898 185 A HA -0.027 4.293 4.320 0.000 0.000 0.216 185 A C 2.254 179.933 177.584 0.159 0.000 1.181 185 A CA 1.788 53.933 52.037 0.180 0.000 0.620 185 A CB -1.116 17.997 19.000 0.188 0.000 0.819 185 A HN 0.495 nan 8.150 nan 0.000 0.442 186 A N -0.842 122.041 122.820 0.105 0.000 2.024 186 A HA -0.023 4.297 4.320 0.000 0.000 0.220 186 A C 2.100 179.703 177.584 0.031 0.000 1.164 186 A CA 1.812 53.895 52.037 0.077 0.000 0.643 186 A CB -0.423 18.620 19.000 0.072 0.000 0.806 186 A HN 0.655 nan 8.150 nan 0.000 0.451 187 L N -2.593 118.646 121.223 0.026 0.000 2.145 187 L HA 0.109 4.450 4.340 0.000 0.000 0.201 187 L C 2.204 179.027 176.870 -0.078 0.000 1.075 187 L CA 1.703 56.536 54.840 -0.011 0.000 0.773 187 L CB -0.812 41.255 42.059 0.013 0.000 0.936 187 L HN 0.435 nan 8.230 nan 0.000 0.451 188 Y N 1.564 121.744 120.300 -0.201 0.000 2.256 188 Y HA -0.261 4.290 4.550 0.001 0.000 0.288 188 Y C 2.632 178.245 175.900 -0.478 0.000 1.155 188 Y CA 2.161 60.056 58.100 -0.342 0.000 1.203 188 Y CB -0.225 37.970 38.460 -0.442 0.000 0.980 188 Y HN 0.339 nan 8.280 nan 0.000 0.530 189 R N 0.052 120.289 120.500 -0.437 0.000 2.193 189 R HA -0.132 4.208 4.340 0.000 0.000 0.229 189 R C 1.704 177.458 176.300 -0.910 0.000 1.110 189 R CA 1.694 57.456 56.100 -0.563 0.000 0.988 189 R CB -1.127 29.058 30.300 -0.192 0.000 0.871 189 R HN 0.401 nan 8.270 nan 0.000 0.458 190 L N 1.217 122.054 121.223 -0.643 0.000 2.549 190 L HA -0.027 4.313 4.340 0.000 0.000 0.230 190 L C 1.241 177.863 176.870 -0.413 0.000 1.162 190 L CA 0.679 55.194 54.840 -0.541 0.000 0.834 190 L CB -0.161 41.786 42.059 -0.186 0.000 0.947 190 L HN 0.217 nan 8.230 nan 0.000 0.452 191 S N -0.748 114.638 115.700 -0.522 0.000 2.634 191 S HA 0.297 4.767 4.470 0.000 0.000 0.221 191 S C 1.286 175.677 174.600 -0.348 0.000 0.952 191 S CA 0.607 58.595 58.200 -0.353 0.000 0.930 191 S CB 0.611 63.561 63.200 -0.417 0.000 0.780 191 S HN 0.695 nan 8.310 nan 0.000 0.498 192 G N 1.591 110.108 108.800 -0.472 0.000 3.180 192 G HA2 -0.173 3.787 3.960 0.000 0.000 0.197 192 G HA3 -0.173 3.787 3.960 0.000 0.000 0.197 192 G C -0.231 174.476 174.900 -0.322 0.000 1.149 192 G CA -0.335 44.608 45.100 -0.263 0.000 0.847 192 G HN 0.435 nan 8.290 nan 0.000 0.469 193 D N 0.915 121.119 120.400 -0.327 0.000 2.383 193 D HA 0.318 4.958 4.640 0.000 0.000 0.245 193 D C 0.368 176.626 176.300 -0.070 0.000 1.263 193 D CA -0.516 53.452 54.000 -0.054 0.000 0.936 193 D CB -0.080 40.816 40.800 0.159 0.000 1.053 193 D HN 0.414 nan 8.370 nan 0.000 0.507 194 W N 2.330 123.690 121.300 0.100 0.000 3.388 194 W HA 0.132 4.793 4.660 0.002 0.000 0.324 194 W C 1.095 177.634 176.519 0.033 0.000 1.250 194 W CA -0.871 56.522 57.345 0.080 0.000 1.809 194 W CB -0.484 28.994 29.460 0.030 0.000 1.083 194 W HN 0.274 nan 8.180 nan 0.000 0.685 195 N N 2.321 121.138 118.700 0.196 0.000 2.223 195 N HA -0.102 4.639 4.740 0.000 0.000 0.271 195 N C -1.499 173.901 175.510 -0.183 0.000 1.315 195 N CA -0.156 52.892 53.050 -0.003 0.000 0.835 195 N CB 1.172 39.638 38.487 -0.035 0.000 1.066 195 N HN -0.045 nan 8.380 nan 0.000 0.486 196 P HA -0.125 nan 4.420 nan 0.000 0.221 196 P C 1.484 178.407 177.300 -0.628 0.000 1.145 196 P CA 0.384 63.101 63.100 -0.637 0.000 0.795 196 P CB 0.196 31.120 31.700 -1.292 0.000 0.775 197 L N -0.645 120.193 121.223 -0.642 0.000 2.263 197 L HA -0.176 4.164 4.340 0.000 0.000 0.216 197 L C 1.501 178.066 176.870 -0.509 0.000 1.111 197 L CA 2.020 56.593 54.840 -0.445 0.000 0.773 197 L CB -1.106 40.660 42.059 -0.488 0.000 0.906 197 L HN 0.173 nan 8.230 nan 0.000 0.439 198 H N -1.944 116.980 119.070 -0.243 0.000 2.529 198 H HA 0.264 4.820 4.556 0.000 0.000 0.277 198 H C 1.540 176.812 175.328 -0.093 0.000 1.004 198 H CA 0.885 56.784 56.048 -0.249 0.000 1.167 198 H CB 1.035 30.478 29.762 -0.531 0.000 1.445 198 H HN 0.476 nan 8.280 nan 0.000 0.554 199 I N -0.434 120.135 120.570 -0.001 0.000 5.251 199 I HA 0.017 4.187 4.170 0.000 0.000 0.340 199 I C -0.589 175.553 176.117 0.042 0.000 1.201 199 I CA -0.017 61.311 61.300 0.046 0.000 1.500 199 I CB 1.069 39.115 38.000 0.077 0.000 1.636 199 I HN -0.116 nan 8.210 nan 0.000 0.561 200 D N 2.150 122.554 120.400 0.006 0.000 2.348 200 D HA 0.161 4.801 4.640 0.000 0.000 0.253 200 D C -1.693 174.689 176.300 0.136 0.000 1.161 200 D CA -1.593 52.450 54.000 0.073 0.000 0.876 200 D CB 1.714 42.565 40.800 0.084 0.000 1.160 200 D HN 0.043 nan 8.370 nan 0.000 0.459 201 P HA -0.158 nan 4.420 nan 0.000 0.214 201 P C 0.809 178.199 177.300 0.149 0.000 1.163 201 P CA 1.016 64.192 63.100 0.127 0.000 0.883 201 P CB 0.151 31.908 31.700 0.095 0.000 0.788 202 N N -0.936 117.852 118.700 0.147 0.000 2.043 202 N HA -0.173 4.567 4.740 0.000 0.000 0.193 202 N C 1.710 177.305 175.510 0.141 0.000 1.037 202 N CA 1.127 54.247 53.050 0.117 0.000 0.851 202 N CB -1.340 37.203 38.487 0.092 0.000 1.027 202 N HN 0.099 nan 8.380 nan 0.000 0.422 203 F N 1.814 121.789 119.950 0.041 0.000 2.027 203 F HA -0.271 4.257 4.527 0.000 0.000 0.297 203 F C 2.533 178.374 175.800 0.069 0.000 1.129 203 F CA 1.979 60.003 58.000 0.040 0.000 1.195 203 F CB -0.643 38.375 39.000 0.030 0.000 0.960 203 F HN 0.079 nan 8.300 nan 0.000 0.485 204 A N -1.570 121.471 122.820 0.369 0.000 1.940 204 A HA -0.228 4.092 4.320 0.000 0.000 0.219 204 A C 2.302 180.057 177.584 0.285 0.000 1.176 204 A CA 2.077 54.324 52.037 0.350 0.000 0.631 204 A CB -1.266 17.898 19.000 0.275 0.000 0.814 204 A HN 0.436 nan 8.150 nan 0.000 0.446 205 S N -0.724 115.085 115.700 0.182 0.000 2.338 205 S HA -0.085 4.385 4.470 0.000 0.000 0.218 205 S C 1.923 176.543 174.600 0.033 0.000 1.032 205 S CA 1.231 59.493 58.200 0.104 0.000 0.999 205 S CB -0.489 62.756 63.200 0.075 0.000 0.905 205 S HN 0.528 nan 8.310 nan 0.000 0.439 206 L N 1.074 122.301 121.223 0.007 0.000 2.089 206 L HA -0.178 4.163 4.340 0.000 0.000 0.213 206 L C 2.335 179.158 176.870 -0.079 0.000 1.079 206 L CA 1.607 56.412 54.840 -0.059 0.000 0.758 206 L CB -0.529 41.454 42.059 -0.127 0.000 0.891 206 L HN 0.474 nan 8.230 nan 0.000 0.433 207 A N -1.150 121.648 122.820 -0.037 0.000 2.235 207 A HA 0.179 4.500 4.320 0.000 0.000 0.208 207 A C 1.604 178.978 177.584 -0.350 0.000 1.172 207 A CA 0.878 52.865 52.037 -0.082 0.000 0.786 207 A CB -0.442 18.647 19.000 0.148 0.000 0.804 207 A HN 0.678 nan 8.150 nan 0.000 0.479 208 G N -2.562 106.072 108.800 -0.277 0.000 2.159 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.227 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.227 208 G C -0.107 174.550 174.900 -0.405 0.000 0.986 208 G CA 0.128 45.011 45.100 -0.361 0.000 0.651 208 G HN 0.324 nan 8.290 nan 0.000 0.523 209 F N 0.953 120.961 119.950 0.096 0.000 2.483 209 F HA 0.554 5.081 4.527 0.000 0.000 0.329 209 F C 1.316 177.202 175.800 0.142 0.000 1.064 209 F CA -0.925 57.176 58.000 0.168 0.000 0.986 209 F CB 0.873 39.995 39.000 0.202 0.000 1.218 209 F HN -0.110 nan 8.300 nan 0.000 0.484 210 D N 0.586 121.186 120.400 0.332 0.000 2.084 210 D HA -0.069 4.571 4.640 0.000 0.000 0.199 210 D C 0.255 176.654 176.300 0.166 0.000 0.981 210 D CA 1.406 55.488 54.000 0.137 0.000 0.841 210 D CB 0.008 40.794 40.800 -0.023 0.000 0.997 210 D HN 0.529 nan 8.370 nan 0.000 0.454 211 K N 0.444 120.978 120.400 0.223 0.000 2.385 211 K HA 0.568 4.888 4.320 0.000 0.000 0.248 211 K C -3.058 173.734 176.600 0.321 0.000 0.955 211 K CA -2.076 54.342 56.287 0.218 0.000 0.816 211 K CB 1.976 34.556 32.500 0.133 0.000 1.250 211 K HN -0.319 nan 8.250 nan 0.000 0.434 212 P HA -0.160 nan 4.420 nan 0.000 0.268 212 P C -0.490 176.814 177.300 0.006 0.000 1.171 212 P CA 0.374 63.527 63.100 0.087 0.000 0.761 212 P CB 0.222 31.965 31.700 0.071 0.000 0.786 213 I N -0.680 119.765 120.570 -0.208 0.000 2.707 213 I HA 0.527 4.697 4.170 0.000 0.000 0.309 213 I C -0.295 175.747 176.117 -0.126 0.000 1.001 213 I CA -1.497 59.569 61.300 -0.390 0.000 1.129 213 I CB 1.261 38.782 38.000 -0.799 0.000 1.308 213 I HN 0.035 nan 8.210 nan 0.000 0.466 214 L N 3.384 124.479 121.223 -0.212 0.000 2.397 214 L HA 0.320 4.661 4.340 0.000 0.000 0.271 214 L C -0.110 176.596 176.870 -0.274 0.000 1.148 214 L CA 0.329 55.076 54.840 -0.154 0.000 0.825 214 L CB 0.129 42.085 42.059 -0.172 0.000 1.117 214 L HN 0.507 nan 8.230 nan 0.000 0.456 215 H N 3.035 121.739 119.070 -0.609 0.000 3.001 215 H HA 0.145 4.702 4.556 0.000 0.000 0.334 215 H C 1.234 176.258 175.328 -0.507 0.000 1.034 215 H CA 0.756 56.369 56.048 -0.725 0.000 1.420 215 H CB 0.499 29.901 29.762 -0.600 0.000 1.405 215 H HN 0.804 nan 8.280 nan 0.000 0.593 216 G N 2.654 111.198 108.800 -0.427 0.000 2.440 216 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 216 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 216 G C 1.494 176.123 174.900 -0.451 0.000 1.154 216 G CA 0.441 45.132 45.100 -0.682 0.000 0.767 216 G HN 0.596 nan 8.290 nan 0.000 0.552 217 L N -0.063 120.947 121.223 -0.355 0.000 2.353 217 L HA -0.071 4.269 4.340 0.000 0.000 0.220 217 L C 2.886 179.728 176.870 -0.046 0.000 1.133 217 L CA 0.362 55.177 54.840 -0.043 0.000 0.798 217 L CB -0.352 41.755 42.059 0.079 0.000 0.922 217 L HN 0.429 nan 8.230 nan 0.000 0.445 218 C N -0.324 118.684 119.300 -0.488 0.000 2.500 218 C HA -0.120 4.340 4.460 0.000 0.000 0.279 218 C C 2.940 177.884 174.990 -0.076 0.000 1.288 218 C CA 1.408 59.986 59.018 -0.734 0.000 1.710 218 C CB -0.530 26.582 27.740 -1.048 0.000 2.052 218 C HN 0.509 nan 8.230 nan 0.000 0.488 219 T N 0.692 115.224 114.554 -0.038 0.000 2.720 219 T HA -0.173 4.177 4.350 0.000 0.000 0.268 219 T C 1.422 176.265 174.700 0.238 0.000 1.037 219 T CA 1.921 64.058 62.100 0.061 0.000 1.144 219 T CB -0.592 68.288 68.868 0.020 0.000 0.864 219 T HN 0.633 nan 8.240 nan 0.000 0.444 220 F N 2.191 122.219 119.950 0.129 0.000 2.069 220 F HA -0.042 4.485 4.527 0.000 0.000 0.298 220 F C 2.431 178.287 175.800 0.093 0.000 1.113 220 F CA 1.498 59.612 58.000 0.191 0.000 1.214 220 F CB -0.939 38.218 39.000 0.262 0.000 0.978 220 F HN 0.168 nan 8.300 nan 0.000 0.474 221 G N -0.383 108.504 108.800 0.145 0.000 2.446 221 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 221 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 221 G C 1.649 176.423 174.900 -0.210 0.000 1.168 221 G CA 1.011 46.065 45.100 -0.077 0.000 0.771 221 G HN 0.395 nan 8.290 nan 0.000 0.551 222 F N 1.655 121.477 119.950 -0.214 0.000 2.011 222 F HA -0.150 4.377 4.527 0.000 0.000 0.296 222 F C 3.248 178.915 175.800 -0.222 0.000 1.144 222 F CA 2.000 59.880 58.000 -0.200 0.000 1.185 222 F CB -0.662 38.250 39.000 -0.146 0.000 0.961 222 F HN 0.100 nan 8.300 nan 0.000 0.485 223 S N -0.101 115.603 115.700 0.006 0.000 2.365 223 S HA -0.283 4.188 4.470 0.000 0.000 0.225 223 S C 2.245 176.568 174.600 -0.462 0.000 1.039 223 S CA 1.205 59.275 58.200 -0.217 0.000 1.033 223 S CB -0.930 62.154 63.200 -0.195 0.000 0.887 223 S HN 0.432 nan 8.310 nan 0.000 0.447 224 A N 1.585 124.101 122.820 -0.507 0.000 1.908 224 A HA -0.164 4.156 4.320 0.000 0.000 0.218 224 A C 2.097 179.518 177.584 -0.272 0.000 1.181 224 A CA 1.760 53.524 52.037 -0.455 0.000 0.627 224 A CB -0.607 18.076 19.000 -0.528 0.000 0.818 224 A HN 0.444 nan 8.150 nan 0.000 0.445 225 R N -1.027 119.286 120.500 -0.312 0.000 2.105 225 R HA -0.148 4.192 4.340 0.000 0.000 0.239 225 R C 2.328 178.512 176.300 -0.193 0.000 1.135 225 R CA 1.316 57.228 56.100 -0.313 0.000 0.967 225 R CB -0.146 29.917 30.300 -0.394 0.000 0.861 225 R HN 0.335 nan 8.270 nan 0.000 0.442 226 R N -0.050 120.353 120.500 -0.162 0.000 2.066 226 R HA -0.053 4.287 4.340 0.000 0.000 0.232 226 R C 2.294 178.559 176.300 -0.059 0.000 1.131 226 R CA 1.019 57.061 56.100 -0.097 0.000 0.955 226 R CB -0.963 29.291 30.300 -0.076 0.000 0.851 226 R HN 0.153 nan 8.270 nan 0.000 0.432 227 V N 2.075 121.937 119.914 -0.088 0.000 2.332 227 V HA -0.251 3.869 4.120 0.000 0.000 0.248 227 V C 2.483 178.645 176.094 0.113 0.000 1.055 227 V CA 1.737 64.057 62.300 0.033 0.000 1.038 227 V CB -0.668 31.085 31.823 -0.117 0.000 0.651 227 V HN 0.179 nan 8.190 nan 0.000 0.450 228 L N 0.856 122.140 121.223 0.102 0.000 2.043 228 L HA -0.265 4.075 4.340 0.000 0.000 0.212 228 L C 2.592 179.518 176.870 0.094 0.000 1.075 228 L CA 2.718 57.655 54.840 0.161 0.000 0.752 228 L CB -0.759 41.359 42.059 0.098 0.000 0.891 228 L HN 0.640 nan 8.230 nan 0.000 0.432 229 Q N -1.678 118.142 119.800 0.033 0.000 2.269 229 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 229 Q C 2.108 178.076 176.000 -0.055 0.000 0.946 229 Q CA 1.150 56.962 55.803 0.014 0.000 0.877 229 Q CB -0.312 28.432 28.738 0.010 0.000 0.963 229 Q HN 0.596 nan 8.270 nan 0.000 0.472 230 Q N 0.118 119.858 119.800 -0.100 0.000 2.163 230 Q HA 0.047 4.387 4.340 0.000 0.000 0.198 230 Q C 0.372 176.045 176.000 -0.546 0.000 0.954 230 Q CA 1.279 56.879 55.803 -0.339 0.000 0.851 230 Q CB 0.221 28.713 28.738 -0.409 0.000 0.928 230 Q HN 0.482 nan 8.270 nan 0.000 0.459 231 F N -1.464 118.480 119.950 -0.011 0.000 2.683 231 F HA 0.518 5.045 4.527 0.000 0.000 0.306 231 F C 0.648 176.448 175.800 -0.001 0.000 1.102 231 F CA 0.193 58.189 58.000 -0.007 0.000 1.244 231 F CB 1.157 40.151 39.000 -0.010 0.000 1.029 231 F HN 0.119 nan 8.300 nan 0.000 0.545 232 A N -0.972 121.922 122.820 0.123 0.000 2.674 232 A HA 0.233 4.554 4.320 0.000 0.000 0.274 232 A C 0.344 177.970 177.584 0.069 0.000 1.065 232 A CA -0.182 51.916 52.037 0.101 0.000 0.978 232 A CB 0.040 19.113 19.000 0.121 0.000 1.242 232 A HN 0.150 nan 8.150 nan 0.000 0.583 233 D N 0.992 121.413 120.400 0.036 0.000 2.708 233 D HA -0.213 4.427 4.640 0.000 0.000 0.236 233 D C 0.185 176.512 176.300 0.046 0.000 1.146 233 D CA 1.329 55.342 54.000 0.021 0.000 0.662 233 D CB -1.697 39.111 40.800 0.013 0.000 1.059 233 D HN 0.787 nan 8.370 nan 0.000 0.428 234 N N -0.316 118.435 118.700 0.085 0.000 2.681 234 N HA -0.240 4.500 4.740 0.000 0.000 0.250 234 N C -0.398 175.191 175.510 0.132 0.000 1.133 234 N CA 0.835 53.977 53.050 0.155 0.000 0.732 234 N CB -0.298 38.265 38.487 0.126 0.000 1.107 234 N HN 0.305 nan 8.380 nan 0.000 0.559 235 D N 0.844 121.305 120.400 0.102 0.000 2.483 235 D HA 0.170 4.810 4.640 0.000 0.000 0.220 235 D C 1.267 177.635 176.300 0.114 0.000 1.173 235 D CA -0.209 53.840 54.000 0.083 0.000 0.964 235 D CB 0.606 41.443 40.800 0.063 0.000 1.046 235 D HN -0.023 nan 8.370 nan 0.000 0.517 236 V N 3.107 123.089 119.914 0.114 0.000 2.363 236 V HA -0.350 3.770 4.120 0.000 0.000 0.254 236 V C 2.544 178.707 176.094 0.115 0.000 1.074 236 V CA 2.327 64.689 62.300 0.102 0.000 1.069 236 V CB -0.880 30.984 31.823 0.069 0.000 0.659 236 V HN 0.661 nan 8.190 nan 0.000 0.455 237 S N 0.579 116.334 115.700 0.090 0.000 2.442 237 S HA -0.184 4.286 4.470 0.000 0.000 0.236 237 S C 1.866 176.522 174.600 0.092 0.000 1.007 237 S CA 1.185 59.435 58.200 0.084 0.000 0.965 237 S CB -0.469 62.767 63.200 0.060 0.000 0.773 237 S HN 0.686 nan 8.310 nan 0.000 0.504 238 R N -0.526 120.035 120.500 0.102 0.000 2.310 238 R HA 0.274 4.614 4.340 0.000 0.000 0.202 238 R C -0.399 175.947 176.300 0.077 0.000 0.933 238 R CA -0.054 56.091 56.100 0.075 0.000 1.054 238 R CB -0.171 30.167 30.300 0.063 0.000 0.985 238 R HN 0.425 nan 8.270 nan 0.000 0.489 239 F N 2.233 122.175 119.950 -0.013 0.000 2.464 239 F HA 0.126 4.653 4.527 0.001 0.000 0.353 239 F C 1.015 176.785 175.800 -0.051 0.000 1.191 239 F CA -0.111 57.867 58.000 -0.038 0.000 1.147 239 F CB 0.475 39.444 39.000 -0.052 0.000 1.294 239 F HN -0.236 nan 8.300 nan 0.000 0.583 240 K N 3.602 123.936 120.400 -0.109 0.000 2.078 240 K HA 0.408 4.729 4.320 0.000 0.000 0.203 240 K C 0.200 176.739 176.600 -0.102 0.000 1.043 240 K CA 0.761 57.004 56.287 -0.074 0.000 0.960 240 K CB 0.170 32.609 32.500 -0.102 0.000 0.761 240 K HN 0.532 nan 8.250 nan 0.000 0.448 241 A N 0.495 123.175 122.820 -0.233 0.000 2.608 241 A HA 0.527 4.847 4.320 0.000 0.000 0.292 241 A C -1.488 175.875 177.584 -0.368 0.000 1.066 241 A CA -0.764 51.106 52.037 -0.280 0.000 0.676 241 A CB 1.559 20.385 19.000 -0.290 0.000 1.277 241 A HN -0.007 nan 8.150 nan 0.000 0.413 242 V N -1.143 118.526 119.914 -0.409 0.000 2.971 242 V HA 0.984 5.104 4.120 0.000 0.000 0.309 242 V C -1.093 174.715 176.094 -0.476 0.000 1.130 242 V CA -0.836 61.238 62.300 -0.376 0.000 0.964 242 V CB 1.801 33.583 31.823 -0.069 0.000 1.029 242 V HN 1.322 nan 8.190 nan 0.000 0.427 243 K N 3.088 123.119 120.400 -0.615 0.000 2.482 243 K HA 0.953 5.274 4.320 0.000 0.000 0.251 243 K C -0.927 175.477 176.600 -0.326 0.000 0.936 243 K CA 0.351 56.380 56.287 -0.429 0.000 0.791 243 K CB 1.889 34.049 32.500 -0.567 0.000 1.213 243 K HN 1.782 nan 8.250 nan 0.000 0.428 244 A N 3.356 126.045 122.820 -0.219 0.000 2.572 244 A HA 0.765 5.086 4.320 0.000 0.000 0.295 244 A C -1.576 175.705 177.584 -0.505 0.000 1.072 244 A CA -0.851 50.993 52.037 -0.321 0.000 0.691 244 A CB 1.506 20.463 19.000 -0.071 0.000 1.291 244 A HN 0.716 nan 8.150 nan 0.000 0.404 245 R N 1.241 121.462 120.500 -0.464 0.000 2.494 245 R HA 0.645 4.985 4.340 0.000 0.000 0.305 245 R C -1.734 174.328 176.300 -0.396 0.000 0.959 245 R CA -0.491 55.361 56.100 -0.415 0.000 0.864 245 R CB 0.664 30.845 30.300 -0.199 0.000 1.159 245 R HN 0.525 nan 8.270 nan 0.000 0.446 246 F N 2.863 122.776 119.950 -0.062 0.000 2.396 246 F HA 0.479 5.007 4.527 0.001 0.000 0.343 246 F C 0.903 176.687 175.800 -0.025 0.000 1.104 246 F CA 0.002 57.970 58.000 -0.052 0.000 1.161 246 F CB 1.575 40.520 39.000 -0.091 0.000 1.146 246 F HN 0.710 nan 8.300 nan 0.000 0.522 247 A N 3.415 126.346 122.820 0.185 0.000 3.474 247 A HA 0.483 4.804 4.320 0.000 0.000 0.187 247 A C 0.166 177.808 177.584 0.096 0.000 1.195 247 A CA -0.625 51.476 52.037 0.107 0.000 1.405 247 A CB 0.258 19.299 19.000 0.069 0.000 1.629 247 A HN 0.561 nan 8.150 nan 0.000 0.632 248 K N 0.747 121.193 120.400 0.077 0.000 2.336 248 K HA 0.301 4.621 4.320 0.000 0.000 0.262 248 K C -2.399 174.210 176.600 0.015 0.000 0.992 248 K CA -1.104 55.225 56.287 0.070 0.000 0.927 248 K CB -0.260 32.287 32.500 0.078 0.000 0.956 248 K HN 0.275 nan 8.250 nan 0.000 0.495 249 P HA 0.113 nan 4.420 nan 0.000 0.274 249 P C -0.935 176.199 177.300 -0.277 0.000 1.246 249 P CA -0.417 62.531 63.100 -0.253 0.000 0.795 249 P CB 0.636 32.069 31.700 -0.444 0.000 1.006 250 V N 1.317 120.980 119.914 -0.417 0.000 2.709 250 V HA 0.354 4.474 4.120 0.000 0.000 0.308 250 V C -1.019 174.813 176.094 -0.438 0.000 1.062 250 V CA -0.495 61.636 62.300 -0.281 0.000 0.901 250 V CB 1.464 33.173 31.823 -0.189 0.000 1.003 250 V HN 0.368 nan 8.190 nan 0.000 0.425 251 Y N 3.849 124.100 120.300 -0.083 0.000 2.341 251 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 251 Y C -2.227 173.634 175.900 -0.065 0.000 1.014 251 Y CA -2.979 55.080 58.100 -0.068 0.000 1.111 251 Y CB 1.384 39.822 38.460 -0.036 0.000 1.194 251 Y HN 0.438 nan 8.280 nan 0.000 0.462 252 P HA -0.006 nan 4.420 nan 0.000 0.257 252 P C 0.786 178.111 177.300 0.041 0.000 1.162 252 P CA 2.037 65.155 63.100 0.029 0.000 0.762 252 P CB 0.274 32.002 31.700 0.048 0.000 0.753 253 G N 2.056 110.857 108.800 0.001 0.000 2.352 253 G HA2 -0.177 3.784 3.960 0.000 0.000 0.204 253 G HA3 -0.177 3.784 3.960 0.000 0.000 0.204 253 G C 0.230 175.124 174.900 -0.010 0.000 1.004 253 G CA -0.479 44.624 45.100 0.003 0.000 0.648 253 G HN 0.524 nan 8.290 nan 0.000 0.491 254 Q N 0.616 120.414 119.800 -0.003 0.000 2.584 254 Q HA 0.492 4.833 4.340 0.000 0.000 0.218 254 Q C -0.372 175.592 176.000 -0.059 0.000 1.079 254 Q CA 0.774 56.572 55.803 -0.009 0.000 1.008 254 Q CB 0.386 29.142 28.738 0.031 0.000 1.267 254 Q HN 0.217 nan 8.270 nan 0.000 0.586 255 T N 1.512 116.036 114.554 -0.050 0.000 2.770 255 T HA 0.418 4.768 4.350 0.000 0.000 0.283 255 T C -0.120 174.534 174.700 -0.077 0.000 0.988 255 T CA -0.542 61.516 62.100 -0.069 0.000 0.957 255 T CB 0.345 69.191 68.868 -0.036 0.000 0.930 255 T HN 0.265 nan 8.240 nan 0.000 0.443 256 L N 3.066 124.211 121.223 -0.130 0.000 2.436 256 L HA 0.453 4.793 4.340 0.000 0.000 0.265 256 L C 0.551 177.395 176.870 -0.043 0.000 1.168 256 L CA -0.443 54.331 54.840 -0.109 0.000 0.815 256 L CB 0.635 42.571 42.059 -0.205 0.000 1.109 256 L HN 0.521 nan 8.230 nan 0.000 0.462 257 Q N 0.977 120.773 119.800 -0.006 0.000 2.337 257 Q HA 0.285 4.625 4.340 0.000 0.000 0.264 257 Q C -1.427 174.603 176.000 0.049 0.000 1.007 257 Q CA -0.357 55.455 55.803 0.015 0.000 0.727 257 Q CB 1.793 30.542 28.738 0.018 0.000 1.256 257 Q HN 0.582 nan 8.270 nan 0.000 0.467 258 T N 3.380 117.962 114.554 0.046 0.000 2.738 258 T HA 0.250 4.601 4.350 0.000 0.000 0.298 258 T C -0.577 174.162 174.700 0.065 0.000 0.962 258 T CA -0.429 61.725 62.100 0.089 0.000 0.972 258 T CB 0.504 69.398 68.868 0.043 0.000 0.928 258 T HN 0.428 nan 8.240 nan 0.000 0.474 259 E N 3.855 124.113 120.200 0.097 0.000 2.227 259 E HA 0.507 4.858 4.350 0.000 0.000 0.282 259 E C -0.438 176.118 176.600 -0.073 0.000 1.015 259 E CA -0.405 55.938 56.400 -0.094 0.000 0.823 259 E CB 1.252 30.869 29.700 -0.139 0.000 1.081 259 E HN 0.513 nan 8.360 nan 0.000 0.396 260 M N 2.265 121.700 119.600 -0.274 0.000 2.530 260 M HA 0.474 4.954 4.480 0.000 0.000 0.307 260 M C -1.226 174.922 176.300 -0.254 0.000 1.161 260 M CA -0.656 54.632 55.300 -0.020 0.000 0.903 260 M CB 2.354 35.079 32.600 0.208 0.000 1.711 260 M HN 0.369 nan 8.290 nan 0.000 0.451 261 W N 2.070 123.386 121.300 0.027 0.000 2.715 261 W HA 0.419 5.080 4.660 0.000 0.000 0.331 261 W C -0.679 175.757 176.519 -0.139 0.000 1.031 261 W CA -0.756 56.577 57.345 -0.020 0.000 1.237 261 W CB 1.788 31.245 29.460 -0.006 0.000 1.378 261 W HN 0.529 nan 8.180 nan 0.000 0.454 262 K N 3.137 123.512 120.400 -0.041 0.000 2.262 262 K HA 0.169 4.489 4.320 0.000 0.000 0.282 262 K C -0.231 176.381 176.600 0.020 0.000 1.066 262 K CA 0.096 56.277 56.287 -0.177 0.000 0.901 262 K CB 0.898 33.249 32.500 -0.249 0.000 1.089 262 K HN 0.313 nan 8.250 nan 0.000 0.476 263 E N 3.744 123.976 120.200 0.053 0.000 2.795 263 E HA 0.196 4.547 4.350 0.000 0.000 0.226 263 E C 0.424 177.036 176.600 0.020 0.000 1.088 263 E CA -0.111 56.328 56.400 0.065 0.000 0.812 263 E CB 1.167 30.951 29.700 0.139 0.000 1.328 263 E HN 1.033 nan 8.360 nan 0.000 0.410 264 G N 4.156 112.960 108.800 0.005 0.000 2.543 264 G HA2 -0.399 3.561 3.960 0.000 0.000 0.286 264 G HA3 -0.399 3.561 3.960 0.000 0.000 0.286 264 G C 0.649 175.536 174.900 -0.023 0.000 1.153 264 G CA 0.410 45.507 45.100 -0.006 0.000 0.968 264 G HN 0.500 nan 8.290 nan 0.000 0.544 265 N N 0.676 119.352 118.700 -0.039 0.000 2.230 265 N HA 0.239 4.979 4.740 0.000 0.000 0.202 265 N C 0.747 176.202 175.510 -0.090 0.000 1.119 265 N CA 0.214 53.233 53.050 -0.052 0.000 0.851 265 N CB 0.466 38.926 38.487 -0.044 0.000 0.990 265 N HN 0.531 nan 8.380 nan 0.000 0.497 266 R N 1.600 122.036 120.500 -0.107 0.000 2.295 266 R HA 0.304 4.644 4.340 0.000 0.000 0.324 266 R C -1.196 175.006 176.300 -0.163 0.000 0.968 266 R CA -0.477 55.521 56.100 -0.170 0.000 0.837 266 R CB 0.523 30.650 30.300 -0.289 0.000 1.133 266 R HN -0.073 nan 8.270 nan 0.000 0.450 267 I N 5.727 126.201 120.570 -0.160 0.000 2.307 267 I HA 0.231 4.402 4.170 0.000 0.000 0.289 267 I C 0.326 176.471 176.117 0.047 0.000 1.021 267 I CA -0.534 60.675 61.300 -0.152 0.000 1.224 267 I CB 0.755 38.589 38.000 -0.276 0.000 1.376 267 I HN 0.622 nan 8.210 nan 0.000 0.470 268 H N 7.021 126.185 119.070 0.157 0.000 2.562 268 H HA 0.440 4.996 4.556 0.001 0.000 0.352 268 H C -0.568 175.064 175.328 0.506 0.000 1.125 268 H CA 0.126 56.323 56.048 0.248 0.000 1.379 268 H CB 1.532 31.340 29.762 0.077 0.000 1.464 268 H HN 0.521 nan 8.280 nan 0.000 0.563 269 F N -0.250 119.913 119.950 0.354 0.000 2.668 269 F HA 0.452 4.980 4.527 0.000 0.000 0.309 269 F C -1.468 174.518 175.800 0.309 0.000 1.117 269 F CA -0.992 57.236 58.000 0.380 0.000 0.951 269 F CB 1.908 41.020 39.000 0.185 0.000 1.323 269 F HN 0.390 nan 8.300 nan 0.000 0.451 270 Q N 1.093 121.187 119.800 0.490 0.000 2.389 270 Q HA 0.673 5.013 4.340 0.000 0.000 0.277 270 Q C -1.799 174.398 176.000 0.329 0.000 1.082 270 Q CA -0.836 55.129 55.803 0.270 0.000 0.810 270 Q CB 2.901 31.841 28.738 0.337 0.000 1.374 270 Q HN 0.913 nan 8.270 nan 0.000 0.422 271 T N 2.757 117.451 114.554 0.234 0.000 2.824 271 T HA 0.559 4.909 4.350 0.000 0.000 0.282 271 T C -0.920 173.853 174.700 0.122 0.000 0.993 271 T CA -0.725 61.494 62.100 0.198 0.000 0.967 271 T CB 1.424 70.425 68.868 0.223 0.000 0.960 271 T HN 0.418 nan 8.240 nan 0.000 0.441 272 K N 1.036 121.490 120.400 0.090 0.000 2.378 272 K HA 0.782 5.102 4.320 0.000 0.000 0.244 272 K C -1.157 175.463 176.600 0.033 0.000 1.039 272 K CA -1.051 55.274 56.287 0.063 0.000 0.863 272 K CB 2.075 34.614 32.500 0.065 0.000 1.326 272 K HN 0.223 nan 8.250 nan 0.000 0.460 273 V N 2.685 122.617 119.914 0.031 0.000 2.284 273 V HA 0.078 4.198 4.120 0.000 0.000 0.274 273 V C -0.339 175.766 176.094 0.020 0.000 1.023 273 V CA -0.640 61.670 62.300 0.016 0.000 0.808 273 V CB 1.039 32.881 31.823 0.032 0.000 1.035 273 V HN 0.578 nan 8.190 nan 0.000 0.445 274 Q N 4.046 123.852 119.800 0.009 0.000 2.283 274 Q HA 0.061 4.401 4.340 0.000 0.000 0.269 274 Q C 0.213 176.218 176.000 0.008 0.000 1.187 274 Q CA 1.114 56.922 55.803 0.009 0.000 0.922 274 Q CB 0.343 29.081 28.738 0.001 0.000 1.323 274 Q HN 0.942 nan 8.270 nan 0.000 0.432 275 E N 0.973 121.182 120.200 0.014 0.000 1.257 275 E HA -0.115 4.235 4.350 0.000 0.000 0.215 275 E C 0.462 177.074 176.600 0.019 0.000 1.056 275 E CA 0.911 57.319 56.400 0.013 0.000 1.083 275 E CB -0.459 29.248 29.700 0.013 0.000 4.721 275 E HN 0.697 nan 8.360 nan 0.000 0.671 276 T N -2.872 111.699 114.554 0.029 0.000 2.958 276 T HA 0.390 4.741 4.350 0.000 0.000 0.256 276 T C 1.597 176.319 174.700 0.038 0.000 0.983 276 T CA 1.019 63.140 62.100 0.036 0.000 0.924 276 T CB 1.175 70.074 68.868 0.053 0.000 1.136 276 T HN 0.594 nan 8.240 nan 0.000 0.506 277 G N 1.945 110.767 108.800 0.037 0.000 2.184 277 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 277 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 277 G C -0.273 174.656 174.900 0.048 0.000 0.975 277 G CA 0.198 45.322 45.100 0.039 0.000 0.642 277 G HN 0.620 nan 8.290 nan 0.000 0.536 278 D N 0.129 120.560 120.400 0.053 0.000 2.423 278 D HA 0.275 4.915 4.640 0.000 0.000 0.238 278 D C 1.067 177.403 176.300 0.059 0.000 1.142 278 D CA 0.252 54.287 54.000 0.059 0.000 0.884 278 D CB 0.764 41.606 40.800 0.071 0.000 1.199 278 D HN 0.305 nan 8.370 nan 0.000 0.438 279 I N 2.108 122.714 120.570 0.060 0.000 2.312 279 I HA -0.031 4.139 4.170 0.000 0.000 0.291 279 I C 1.560 177.716 176.117 0.065 0.000 1.031 279 I CA -0.426 60.912 61.300 0.064 0.000 1.293 279 I CB 1.368 39.402 38.000 0.057 0.000 1.403 279 I HN 0.226 nan 8.210 nan 0.000 0.484 280 V N 5.319 125.277 119.914 0.073 0.000 3.431 280 V HA 0.359 4.479 4.120 0.000 0.000 0.253 280 V C 0.643 176.814 176.094 0.129 0.000 1.184 280 V CA 0.511 62.861 62.300 0.083 0.000 1.104 280 V CB 0.072 31.928 31.823 0.055 0.000 0.799 280 V HN 0.509 nan 8.190 nan 0.000 0.462 281 I N 1.886 122.524 120.570 0.113 0.000 2.534 281 I HA 0.587 4.757 4.170 0.000 0.000 0.288 281 I C -0.545 175.561 176.117 -0.017 0.000 1.077 281 I CA -0.174 61.174 61.300 0.080 0.000 1.051 281 I CB 2.266 40.368 38.000 0.170 0.000 1.234 281 I HN 0.345 nan 8.210 nan 0.000 0.425 282 S N 4.018 119.661 115.700 -0.096 0.000 2.634 282 S HA 0.502 4.972 4.470 0.000 0.000 0.296 282 S C 0.036 174.519 174.600 -0.195 0.000 1.104 282 S CA -0.727 57.401 58.200 -0.120 0.000 0.920 282 S CB 1.910 65.071 63.200 -0.064 0.000 1.111 282 S HN 0.706 nan 8.310 nan 0.000 0.493 283 N N -0.024 118.574 118.700 -0.170 0.000 2.716 283 N HA -0.179 4.561 4.740 0.000 0.000 0.250 283 N C 0.053 175.448 175.510 -0.192 0.000 1.033 283 N CA 1.073 54.036 53.050 -0.146 0.000 0.727 283 N CB -1.616 36.812 38.487 -0.099 0.000 0.950 283 N HN 1.011 nan 8.380 nan 0.000 0.541 284 A N -0.003 122.571 122.820 -0.409 0.000 2.269 284 A HA 0.824 5.144 4.320 0.000 0.000 0.327 284 A C -0.121 177.201 177.584 -0.437 0.000 1.112 284 A CA -0.378 51.266 52.037 -0.654 0.000 0.865 284 A CB 1.066 19.207 19.000 -1.432 0.000 1.227 284 A HN 0.454 nan 8.150 nan 0.000 0.498 285 Y N -2.864 117.263 120.300 -0.288 0.000 2.741 285 Y HA 0.624 5.174 4.550 0.001 0.000 0.339 285 Y C -1.426 174.505 175.900 0.052 0.000 1.226 285 Y CA -1.257 56.797 58.100 -0.077 0.000 1.072 285 Y CB 0.933 39.192 38.460 -0.335 0.000 1.331 285 Y HN 1.249 nan 8.280 nan 0.000 0.453 286 V N 1.854 121.853 119.914 0.142 0.000 2.711 286 V HA 0.515 4.635 4.120 0.000 0.000 0.304 286 V C -1.864 174.158 176.094 -0.120 0.000 1.097 286 V CA -0.454 61.757 62.300 -0.147 0.000 0.906 286 V CB 1.776 33.383 31.823 -0.361 0.000 1.015 286 V HN 0.875 nan 8.190 nan 0.000 0.427 287 D N 6.472 126.790 120.400 -0.137 0.000 2.249 287 D HA 0.543 5.183 4.640 0.000 0.000 0.246 287 D C -0.152 176.012 176.300 -0.226 0.000 1.114 287 D CA 0.206 54.133 54.000 -0.122 0.000 0.854 287 D CB 1.973 42.753 40.800 -0.033 0.000 1.132 287 D HN 0.563 nan 8.370 nan 0.000 0.461 288 L N 0.964 122.090 121.223 -0.162 0.000 2.331 288 L HA 0.723 5.064 4.340 0.000 0.000 0.268 288 L C 0.662 177.494 176.870 -0.065 0.000 1.015 288 L CA -0.988 53.776 54.840 -0.127 0.000 0.807 288 L CB 1.356 43.367 42.059 -0.081 0.000 1.293 288 L HN 0.321 nan 8.230 nan 0.000 0.451 289 A N 0.000 122.801 122.820 -0.032 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 289 A CB 0.000 19.002 19.000 0.002 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486