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 3ix8_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALVDGFLELE RSSGKLEWSA ILQKMASDLG FSKILFGLLP KDSQDYENAF DATA SEQUENCE IVGNYPAAWR EHYDRAGYAR VDPTVSHCTQ SVLPIFWEPS IYQTRKQHEF DATA SEQUENCE FEEASAAGLV YGLTMPLHGA RGELGALSLS VEAENRAEAN RFMESVLPTL DATA SEQUENCE WMLKDYALQS GAGLAF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.068 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 L N -0.187 120.981 121.223 -0.091 0.000 2.072 3 L HA -0.017 4.325 4.340 0.004 0.000 0.205 3 L C 2.352 178.992 176.870 -0.383 0.000 1.079 3 L CA 2.479 57.206 54.840 -0.188 0.000 0.752 3 L CB -0.426 41.557 42.059 -0.126 0.000 0.906 3 L HN 0.390 nan 8.230 nan 0.000 0.436 4 V N -0.268 119.443 119.914 -0.338 0.000 2.332 4 V HA -0.315 3.807 4.120 0.004 0.000 0.248 4 V C 2.210 178.246 176.094 -0.096 0.000 1.055 4 V CA 1.900 64.034 62.300 -0.277 0.000 1.038 4 V CB -0.702 31.068 31.823 -0.089 0.000 0.651 4 V HN 0.402 nan 8.190 nan 0.000 0.450 5 D N 0.663 121.015 120.400 -0.080 0.000 2.133 5 D HA -0.144 4.498 4.640 0.004 0.000 0.195 5 D C 2.195 178.449 176.300 -0.077 0.000 0.997 5 D CA 1.680 55.647 54.000 -0.056 0.000 0.840 5 D CB -0.681 40.090 40.800 -0.048 0.000 0.947 5 D HN 0.459 nan 8.370 nan 0.000 0.452 6 G N -0.239 108.499 108.800 -0.104 0.000 2.418 6 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 6 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 6 G C 1.494 176.325 174.900 -0.115 0.000 1.158 6 G CA 0.489 45.519 45.100 -0.118 0.000 0.771 6 G HN 0.267 nan 8.290 nan 0.000 0.545 7 F N 1.497 121.286 119.950 -0.267 0.000 2.095 7 F HA -0.052 4.477 4.527 0.003 0.000 0.298 7 F C 2.428 178.177 175.800 -0.084 0.000 1.104 7 F CA 1.352 59.246 58.000 -0.177 0.000 1.232 7 F CB -0.336 38.522 39.000 -0.236 0.000 0.987 7 F HN 0.055 nan 8.300 nan 0.000 0.475 8 L N -0.101 121.003 121.223 -0.198 0.000 2.131 8 L HA -0.180 4.162 4.340 0.004 0.000 0.210 8 L C 2.446 179.186 176.870 -0.216 0.000 1.092 8 L CA 1.406 56.097 54.840 -0.249 0.000 0.759 8 L CB -0.802 41.212 42.059 -0.076 0.000 0.903 8 L HN 0.214 nan 8.230 nan 0.000 0.435 9 E N 0.316 120.413 120.200 -0.171 0.000 2.047 9 E HA -0.191 4.161 4.350 0.004 0.000 0.191 9 E C 2.386 178.881 176.600 -0.174 0.000 0.987 9 E CA 1.042 57.355 56.400 -0.145 0.000 0.799 9 E CB -0.111 29.512 29.700 -0.128 0.000 0.752 9 E HN 0.476 nan 8.360 nan 0.000 0.449 10 L N 1.216 122.285 121.223 -0.257 0.000 2.012 10 L HA -0.215 4.127 4.340 0.004 0.000 0.210 10 L C 2.509 179.329 176.870 -0.084 0.000 1.073 10 L CA 1.078 55.742 54.840 -0.294 0.000 0.748 10 L CB -0.403 41.399 42.059 -0.428 0.000 0.891 10 L HN 0.076 nan 8.230 nan 0.000 0.431 11 E N 0.312 120.360 120.200 -0.253 0.000 2.110 11 E HA -0.183 4.170 4.350 0.004 0.000 0.193 11 E C 2.105 178.645 176.600 -0.100 0.000 0.988 11 E CA 1.232 57.498 56.400 -0.223 0.000 0.804 11 E CB -0.051 29.377 29.700 -0.453 0.000 0.745 11 E HN 0.478 nan 8.360 nan 0.000 0.458 12 R N 0.915 121.357 120.500 -0.095 0.000 2.362 12 R HA 0.080 4.422 4.340 0.004 0.000 0.227 12 R C 0.684 176.974 176.300 -0.017 0.000 0.905 12 R CA -0.035 56.035 56.100 -0.050 0.000 1.067 12 R CB 0.420 30.687 30.300 -0.055 0.000 1.078 12 R HN 0.002 nan 8.270 nan 0.000 0.516 13 S N -0.709 114.995 115.700 0.007 0.000 2.568 13 S HA -0.009 4.463 4.470 0.004 0.000 0.282 13 S C 1.053 175.684 174.600 0.052 0.000 1.338 13 S CA -0.426 57.799 58.200 0.041 0.000 1.045 13 S CB 1.800 65.058 63.200 0.095 0.000 0.873 13 S HN 0.008 nan 8.310 nan 0.000 0.516 14 S N 1.909 117.634 115.700 0.042 0.000 2.496 14 S HA 0.387 4.859 4.470 0.004 0.000 0.224 14 S C 0.811 175.431 174.600 0.033 0.000 0.996 14 S CA 0.574 58.791 58.200 0.028 0.000 0.927 14 S CB -0.758 62.454 63.200 0.020 0.000 0.774 14 S HN 1.246 nan 8.310 nan 0.000 0.524 15 G N -0.127 108.708 108.800 0.059 0.000 2.340 15 G HA2 0.229 4.192 3.960 0.004 0.000 0.299 15 G HA3 0.229 4.192 3.960 0.004 0.000 0.299 15 G C -0.064 174.897 174.900 0.102 0.000 1.291 15 G CA -0.300 44.831 45.100 0.052 0.000 0.841 15 G HN 0.006 nan 8.290 nan 0.000 0.500 16 K N -0.858 119.591 120.400 0.081 0.000 2.057 16 K HA -0.052 4.271 4.320 0.004 0.000 0.207 16 K C 2.540 179.229 176.600 0.149 0.000 1.049 16 K CA 1.806 58.165 56.287 0.119 0.000 0.931 16 K CB -0.268 32.276 32.500 0.074 0.000 0.714 16 K HN 0.277 nan 8.250 nan 0.000 0.440 17 L N 1.918 123.197 121.223 0.093 0.000 1.990 17 L HA -0.221 4.122 4.340 0.004 0.000 0.213 17 L C 2.272 179.199 176.870 0.096 0.000 1.072 17 L CA 2.002 56.889 54.840 0.078 0.000 0.755 17 L CB -0.500 41.588 42.059 0.048 0.000 0.889 17 L HN 0.295 nan 8.230 nan 0.000 0.432 18 E N -1.711 118.549 120.200 0.099 0.000 2.072 18 E HA -0.289 4.063 4.350 0.004 0.000 0.191 18 E C 2.057 178.720 176.600 0.105 0.000 0.985 18 E CA 1.375 57.823 56.400 0.079 0.000 0.801 18 E CB -0.446 29.290 29.700 0.061 0.000 0.750 18 E HN 0.617 nan 8.360 nan 0.000 0.452 19 W N 1.541 122.822 121.300 -0.031 0.000 2.333 19 W HA -0.283 4.380 4.660 0.005 0.000 0.316 19 W C 2.805 179.292 176.519 -0.053 0.000 1.215 19 W CA 2.860 60.176 57.345 -0.049 0.000 1.278 19 W CB -0.472 28.963 29.460 -0.041 0.000 1.154 19 W HN 0.178 nan 8.180 nan 0.000 0.486 20 S N 0.270 116.184 115.700 0.357 0.000 2.383 20 S HA -0.231 4.241 4.470 0.004 0.000 0.229 20 S C 1.932 176.553 174.600 0.035 0.000 1.030 20 S CA 1.691 60.010 58.200 0.198 0.000 1.002 20 S CB -1.149 62.154 63.200 0.170 0.000 0.829 20 S HN 0.336 nan 8.310 nan 0.000 0.467 21 A N 1.962 124.798 122.820 0.026 0.000 1.877 21 A HA 0.100 4.422 4.320 0.004 0.000 0.216 21 A C 2.250 179.801 177.584 -0.055 0.000 1.186 21 A CA 1.459 53.494 52.037 -0.004 0.000 0.620 21 A CB -0.873 18.130 19.000 0.006 0.000 0.822 21 A HN 0.586 nan 8.150 nan 0.000 0.443 22 I N -0.869 119.633 120.570 -0.113 0.000 2.127 22 I HA -0.256 3.917 4.170 0.004 0.000 0.241 22 I C 2.454 178.442 176.117 -0.215 0.000 1.075 22 I CA 1.456 62.651 61.300 -0.175 0.000 1.334 22 I CB -0.317 37.533 38.000 -0.251 0.000 1.040 22 I HN 0.399 nan 8.210 nan 0.000 0.405 23 L N 0.492 121.514 121.223 -0.336 0.000 2.046 23 L HA -0.248 4.094 4.340 0.004 0.000 0.208 23 L C 2.524 179.323 176.870 -0.118 0.000 1.077 23 L CA 1.862 56.510 54.840 -0.321 0.000 0.747 23 L CB -0.644 41.097 42.059 -0.529 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 Q N -0.658 119.107 119.800 -0.057 0.000 2.135 24 Q HA -0.267 4.076 4.340 0.004 0.000 0.204 24 Q C 2.290 178.308 176.000 0.029 0.000 0.981 24 Q CA 1.927 57.741 55.803 0.018 0.000 0.856 24 Q CB -0.236 28.527 28.738 0.040 0.000 0.902 24 Q HN 0.489 nan 8.270 nan 0.000 0.425 25 K N 0.607 121.006 120.400 -0.001 0.000 2.025 25 K HA -0.134 4.189 4.320 0.004 0.000 0.207 25 K C 2.087 178.699 176.600 0.020 0.000 1.049 25 K CA 1.165 57.457 56.287 0.009 0.000 0.933 25 K CB -0.016 32.476 32.500 -0.012 0.000 0.714 25 K HN 0.167 nan 8.250 nan 0.000 0.438 26 M N 0.224 119.819 119.600 -0.008 0.000 2.073 26 M HA -0.227 4.255 4.480 0.004 0.000 0.258 26 M C 2.321 178.674 176.300 0.087 0.000 1.070 26 M CA 2.046 57.354 55.300 0.013 0.000 1.103 26 M CB -0.333 32.246 32.600 -0.034 0.000 1.321 26 M HN 0.274 nan 8.290 nan 0.000 0.405 27 A N -0.785 122.097 122.820 0.103 0.000 1.930 27 A HA -0.112 4.210 4.320 0.004 0.000 0.217 27 A C 2.236 179.994 177.584 0.289 0.000 1.175 27 A CA 1.989 54.159 52.037 0.221 0.000 0.627 27 A CB -0.641 18.451 19.000 0.153 0.000 0.815 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 S N 0.269 116.073 115.700 0.173 0.000 2.371 28 S HA -0.114 4.359 4.470 0.004 0.000 0.224 28 S C 1.554 176.218 174.600 0.107 0.000 1.029 28 S CA 1.196 59.479 58.200 0.138 0.000 0.978 28 S CB -0.383 62.871 63.200 0.089 0.000 0.833 28 S HN 0.579 nan 8.310 nan 0.000 0.466 29 D N 1.451 121.906 120.400 0.092 0.000 2.123 29 D HA -0.065 4.577 4.640 0.004 0.000 0.196 29 D C 1.778 178.137 176.300 0.098 0.000 0.992 29 D CA 0.582 54.625 54.000 0.072 0.000 0.833 29 D CB -0.409 40.422 40.800 0.052 0.000 0.954 29 D HN 0.178 nan 8.370 nan 0.000 0.455 30 L N -0.550 120.765 121.223 0.154 0.000 2.275 30 L HA 0.082 4.425 4.340 0.004 0.000 0.215 30 L C 1.535 178.526 176.870 0.202 0.000 1.119 30 L CA 1.856 56.810 54.840 0.190 0.000 0.790 30 L CB -0.166 42.068 42.059 0.293 0.000 0.919 30 L HN 0.257 nan 8.230 nan 0.000 0.443 31 G N -3.393 105.495 108.800 0.147 0.000 2.227 31 G HA2 -0.200 3.763 3.960 0.004 0.000 0.168 31 G HA3 -0.200 3.763 3.960 0.004 0.000 0.168 31 G C 0.142 174.865 174.900 -0.295 0.000 1.006 31 G CA -0.197 44.871 45.100 -0.053 0.000 0.684 31 G HN 0.165 nan 8.290 nan 0.000 0.489 32 F N 0.975 121.018 119.950 0.154 0.000 2.378 32 F HA 0.737 5.266 4.527 0.003 0.000 0.325 32 F C 1.571 177.407 175.800 0.059 0.000 1.097 32 F CA 0.350 58.416 58.000 0.110 0.000 1.079 32 F CB 1.761 40.865 39.000 0.174 0.000 1.240 32 F HN 0.030 nan 8.300 nan 0.000 0.519 33 S N 0.579 116.444 115.700 0.274 0.000 2.338 33 S HA 0.223 4.695 4.470 0.004 0.000 0.197 33 S C 0.325 175.053 174.600 0.215 0.000 0.990 33 S CA 0.359 58.666 58.200 0.179 0.000 0.920 33 S CB 0.047 63.325 63.200 0.131 0.000 0.903 33 S HN 0.493 nan 8.310 nan 0.000 0.542 34 K N 1.204 121.762 120.400 0.263 0.000 2.156 34 K HA 0.577 4.899 4.320 0.004 0.000 0.254 34 K C -0.727 176.124 176.600 0.418 0.000 0.950 34 K CA -0.525 55.957 56.287 0.326 0.000 0.849 34 K CB 1.815 34.507 32.500 0.320 0.000 1.100 34 K HN 0.544 nan 8.250 nan 0.000 0.434 35 I N -0.478 120.299 120.570 0.345 0.000 2.730 35 I HA 0.611 4.784 4.170 0.004 0.000 0.298 35 I C -1.434 174.654 176.117 -0.050 0.000 1.089 35 I CA -1.214 60.203 61.300 0.195 0.000 1.041 35 I CB 1.837 39.903 38.000 0.110 0.000 1.235 35 I HN 0.507 nan 8.210 nan 0.000 0.423 36 L N 5.107 126.169 121.223 -0.268 0.000 2.410 36 L HA 0.610 4.952 4.340 0.004 0.000 0.270 36 L C -1.912 174.926 176.870 -0.053 0.000 0.983 36 L CA -0.593 54.013 54.840 -0.389 0.000 0.822 36 L CB 1.963 43.440 42.059 -0.970 0.000 1.285 36 L HN 0.745 nan 8.230 nan 0.000 0.409 37 F N 4.523 124.425 119.950 -0.079 0.000 2.427 37 F HA 0.795 5.324 4.527 0.004 0.000 0.348 37 F C 0.081 175.885 175.800 0.007 0.000 1.125 37 F CA -0.363 57.659 58.000 0.036 0.000 0.989 37 F CB 1.386 40.514 39.000 0.213 0.000 1.165 37 F HN 0.456 nan 8.300 nan 0.000 0.442 38 G N 6.001 114.576 108.800 -0.376 0.000 2.482 38 G HA2 0.673 4.636 3.960 0.004 0.000 0.317 38 G HA3 0.673 4.636 3.960 0.004 0.000 0.317 38 G C -2.446 172.242 174.900 -0.353 0.000 1.241 38 G CA -0.748 44.209 45.100 -0.239 0.000 0.967 38 G HN 0.644 nan 8.290 nan 0.000 0.482 39 L N 0.760 121.937 121.223 -0.076 0.000 2.482 39 L HA 0.674 5.017 4.340 0.004 0.000 0.263 39 L C -1.100 175.884 176.870 0.191 0.000 0.957 39 L CA -0.483 54.355 54.840 -0.003 0.000 0.836 39 L CB 2.104 44.176 42.059 0.022 0.000 1.324 39 L HN 0.495 nan 8.230 nan 0.000 0.406 40 L N 5.569 126.889 121.223 0.161 0.000 2.341 40 L HA 0.732 5.075 4.340 0.004 0.000 0.267 40 L C -2.227 174.648 176.870 0.009 0.000 1.009 40 L CA -1.685 53.236 54.840 0.135 0.000 0.819 40 L CB 2.507 44.511 42.059 -0.091 0.000 1.323 40 L HN 0.459 nan 8.230 nan 0.000 0.425 41 P HA 0.054 nan 4.420 nan 0.000 0.274 41 P C -1.127 175.977 177.300 -0.327 0.000 1.256 41 P CA -0.653 62.027 63.100 -0.700 0.000 0.795 41 P CB 0.709 31.893 31.700 -0.860 0.000 1.038 42 K N 0.883 121.111 120.400 -0.286 0.000 2.511 42 K HA -0.108 4.214 4.320 0.004 0.000 0.280 42 K C 0.009 176.524 176.600 -0.142 0.000 1.008 42 K CA 0.719 56.908 56.287 -0.163 0.000 1.050 42 K CB -0.537 31.883 32.500 -0.135 0.000 0.889 42 K HN 0.418 nan 8.250 nan 0.000 0.484 43 D N 0.707 121.046 120.400 -0.102 0.000 3.090 43 D HA -0.164 4.478 4.640 0.004 0.000 0.215 43 D C -0.696 175.544 176.300 -0.100 0.000 1.140 43 D CA 1.135 55.084 54.000 -0.086 0.000 0.937 43 D CB -1.166 39.589 40.800 -0.075 0.000 1.108 43 D HN 0.418 nan 8.370 nan 0.000 0.420 44 S N -0.590 115.030 115.700 -0.133 0.000 2.489 44 S HA 0.423 4.896 4.470 0.004 0.000 0.291 44 S C 0.690 175.164 174.600 -0.211 0.000 1.151 44 S CA -0.286 57.822 58.200 -0.153 0.000 1.082 44 S CB 1.476 64.579 63.200 -0.163 0.000 1.019 44 S HN 0.106 nan 8.310 nan 0.000 0.492 45 Q N 1.924 121.601 119.800 -0.206 0.000 2.155 45 Q HA 0.163 4.506 4.340 0.004 0.000 0.220 45 Q C -0.925 174.878 176.000 -0.329 0.000 0.819 45 Q CA -0.183 55.440 55.803 -0.300 0.000 1.032 45 Q CB 0.503 29.197 28.738 -0.073 0.000 1.151 45 Q HN 0.585 nan 8.270 nan 0.000 0.487 46 D N -0.129 120.112 120.400 -0.265 0.000 2.688 46 D HA -0.003 4.640 4.640 0.004 0.000 0.228 46 D C 0.323 176.559 176.300 -0.106 0.000 1.116 46 D CA -0.069 53.858 54.000 -0.123 0.000 1.023 46 D CB -0.182 40.577 40.800 -0.068 0.000 1.100 46 D HN 0.179 nan 8.370 nan 0.000 0.487 47 Y N 0.649 120.967 120.300 0.029 0.000 2.207 47 Y HA -0.161 4.391 4.550 0.004 0.000 0.287 47 Y C 2.075 177.999 175.900 0.040 0.000 1.156 47 Y CA 1.117 59.243 58.100 0.042 0.000 1.182 47 Y CB -0.084 38.419 38.460 0.072 0.000 0.979 47 Y HN 0.324 nan 8.280 nan 0.000 0.521 48 E N -0.444 119.861 120.200 0.175 0.000 2.472 48 E HA -0.127 4.226 4.350 0.004 0.000 0.200 48 E C 0.513 177.149 176.600 0.060 0.000 1.046 48 E CA 0.746 57.209 56.400 0.105 0.000 0.871 48 E CB -0.287 29.457 29.700 0.073 0.000 0.806 48 E HN 0.638 nan 8.360 nan 0.000 0.533 49 N N -0.077 118.655 118.700 0.052 0.000 2.238 49 N HA 0.179 4.921 4.740 0.004 0.000 0.235 49 N C -0.506 175.039 175.510 0.058 0.000 1.209 49 N CA -0.405 52.670 53.050 0.042 0.000 0.879 49 N CB 1.158 39.665 38.487 0.033 0.000 1.136 49 N HN -0.014 nan 8.380 nan 0.000 0.517 50 A N 0.655 123.511 122.820 0.060 0.000 2.448 50 A HA 0.128 4.451 4.320 0.004 0.000 0.239 50 A C -0.341 177.306 177.584 0.105 0.000 1.080 50 A CA -0.075 52.014 52.037 0.086 0.000 0.779 50 A CB -0.022 19.021 19.000 0.072 0.000 1.026 50 A HN 0.372 nan 8.150 nan 0.000 0.499 51 F N 2.610 122.550 119.950 -0.016 0.000 2.466 51 F HA 0.432 4.962 4.527 0.004 0.000 0.363 51 F C -0.403 175.377 175.800 -0.033 0.000 1.109 51 F CA -0.577 57.384 58.000 -0.065 0.000 1.161 51 F CB 0.177 39.069 39.000 -0.181 0.000 1.117 51 F HN 0.251 nan 8.300 nan 0.000 0.539 52 I N 7.609 127.917 120.570 -0.437 0.000 2.433 52 I HA 0.396 4.568 4.170 0.004 0.000 0.292 52 I C -0.617 175.253 176.117 -0.412 0.000 1.001 52 I CA -0.894 60.223 61.300 -0.304 0.000 1.119 52 I CB 1.349 39.239 38.000 -0.183 0.000 1.289 52 I HN 0.242 nan 8.210 nan 0.000 0.438 53 V N 4.492 124.312 119.914 -0.157 0.000 2.735 53 V HA 0.988 5.111 4.120 0.004 0.000 0.310 53 V C 0.343 176.463 176.094 0.044 0.000 1.061 53 V CA -0.039 62.235 62.300 -0.044 0.000 0.913 53 V CB 1.788 33.714 31.823 0.173 0.000 1.005 53 V HN 1.109 nan 8.190 nan 0.000 0.428 54 G N 4.047 112.872 108.800 0.042 0.000 2.302 54 G HA2 0.039 4.002 3.960 0.004 0.000 0.276 54 G HA3 0.039 4.002 3.960 0.004 0.000 0.276 54 G C -0.747 174.206 174.900 0.089 0.000 1.316 54 G CA -0.082 45.058 45.100 0.067 0.000 0.988 54 G HN 1.021 nan 8.290 nan 0.000 0.479 55 N N -1.015 117.774 118.700 0.148 0.000 2.351 55 N HA 0.279 5.022 4.740 0.004 0.000 0.254 55 N C -0.367 175.324 175.510 0.301 0.000 1.241 55 N CA -0.596 52.565 53.050 0.184 0.000 0.883 55 N CB 0.166 38.743 38.487 0.151 0.000 1.202 55 N HN 0.386 nan 8.380 nan 0.000 0.512 56 Y N 1.729 122.105 120.300 0.126 0.000 2.597 56 Y HA 0.215 4.768 4.550 0.004 0.000 0.336 56 Y C -1.673 174.322 175.900 0.159 0.000 1.216 56 Y CA -1.965 56.236 58.100 0.168 0.000 1.463 56 Y CB -0.026 38.567 38.460 0.222 0.000 1.303 56 Y HN 0.071 nan 8.280 nan 0.000 0.576 57 P HA 0.012 nan 4.420 nan 0.000 0.264 57 P C -0.027 177.413 177.300 0.233 0.000 1.183 57 P CA 0.555 63.777 63.100 0.203 0.000 0.763 57 P CB 0.731 32.525 31.700 0.157 0.000 0.807 58 A N 4.366 127.280 122.820 0.158 0.000 1.940 58 A HA -0.202 4.120 4.320 0.004 0.000 0.219 58 A C 2.100 179.763 177.584 0.132 0.000 1.176 58 A CA 2.186 54.297 52.037 0.124 0.000 0.631 58 A CB -1.472 17.577 19.000 0.081 0.000 0.814 58 A HN 0.554 nan 8.150 nan 0.000 0.446 59 A N -1.592 121.318 122.820 0.151 0.000 1.968 59 A HA -0.119 4.203 4.320 0.004 0.000 0.217 59 A C 2.064 179.801 177.584 0.255 0.000 1.169 59 A CA 1.130 53.261 52.037 0.156 0.000 0.638 59 A CB -0.785 18.293 19.000 0.130 0.000 0.812 59 A HN 0.870 nan 8.150 nan 0.000 0.446 60 W N 0.939 122.308 121.300 0.114 0.000 2.379 60 W HA -0.184 4.479 4.660 0.004 0.000 0.307 60 W C 2.190 178.836 176.519 0.213 0.000 1.200 60 W CA 1.491 58.930 57.345 0.157 0.000 1.297 60 W CB -0.230 29.268 29.460 0.065 0.000 1.140 60 W HN 0.304 nan 8.180 nan 0.000 0.507 61 R N 0.376 120.886 120.500 0.017 0.000 2.103 61 R HA -0.213 4.130 4.340 0.004 0.000 0.242 61 R C 2.109 178.358 176.300 -0.084 0.000 1.142 61 R CA 2.245 58.286 56.100 -0.097 0.000 0.960 61 R CB -0.576 29.738 30.300 0.023 0.000 0.858 61 R HN 0.310 nan 8.270 nan 0.000 0.439 62 E N -0.851 119.346 120.200 -0.004 0.000 2.072 62 E HA -0.211 4.141 4.350 0.004 0.000 0.191 62 E C 1.953 178.562 176.600 0.014 0.000 0.985 62 E CA 1.092 57.498 56.400 0.011 0.000 0.801 62 E CB -0.168 29.554 29.700 0.035 0.000 0.750 62 E HN 0.512 nan 8.360 nan 0.000 0.452 63 H N -0.719 118.280 119.070 -0.119 0.000 2.321 63 H HA -0.187 4.371 4.556 0.004 0.000 0.300 63 H C 2.092 177.215 175.328 -0.343 0.000 1.087 63 H CA 1.341 57.286 56.048 -0.172 0.000 1.319 63 H CB -0.025 29.711 29.762 -0.043 0.000 1.379 63 H HN 0.231 nan 8.280 nan 0.000 0.501 64 Y N 1.495 121.404 120.300 -0.653 0.000 2.151 64 Y HA -0.283 4.270 4.550 0.004 0.000 0.284 64 Y C 2.064 177.732 175.900 -0.386 0.000 1.166 64 Y CA 1.962 59.696 58.100 -0.611 0.000 1.163 64 Y CB -0.139 37.955 38.460 -0.611 0.000 0.974 64 Y HN 0.323 nan 8.280 nan 0.000 0.511 65 D N -0.438 119.970 120.400 0.012 0.000 2.097 65 D HA -0.169 4.473 4.640 0.004 0.000 0.197 65 D C 2.243 178.492 176.300 -0.085 0.000 0.984 65 D CA 1.398 55.405 54.000 0.012 0.000 0.826 65 D CB -0.390 40.421 40.800 0.018 0.000 0.973 65 D HN 0.300 nan 8.370 nan 0.000 0.460 66 R N 0.498 120.940 120.500 -0.097 0.000 2.083 66 R HA -0.104 4.239 4.340 0.004 0.000 0.237 66 R C 1.804 178.001 176.300 -0.171 0.000 1.137 66 R CA 1.733 57.779 56.100 -0.090 0.000 0.951 66 R CB -0.192 30.090 30.300 -0.031 0.000 0.851 66 R HN 0.120 nan 8.270 nan 0.000 0.434 67 A N -0.315 122.292 122.820 -0.355 0.000 2.208 67 A HA 0.201 4.523 4.320 0.004 0.000 0.209 67 A C 1.217 178.497 177.584 -0.507 0.000 1.161 67 A CA 0.655 52.368 52.037 -0.541 0.000 0.782 67 A CB -0.264 18.051 19.000 -1.142 0.000 0.816 67 A HN 0.622 nan 8.150 nan 0.000 0.477 68 G N -1.441 107.123 108.800 -0.394 0.000 2.295 68 G HA2 -0.314 3.648 3.960 0.004 0.000 0.287 68 G HA3 -0.314 3.648 3.960 0.004 0.000 0.287 68 G C 0.339 175.039 174.900 -0.333 0.000 1.055 68 G CA 0.523 45.466 45.100 -0.262 0.000 0.922 68 G HN 0.414 nan 8.290 nan 0.000 0.503 69 Y N -0.570 119.340 120.300 -0.650 0.000 2.574 69 Y HA 0.113 4.665 4.550 0.004 0.000 0.294 69 Y C 2.850 178.194 175.900 -0.926 0.000 1.142 69 Y CA 0.790 58.332 58.100 -0.929 0.000 1.314 69 Y CB -0.590 37.081 38.460 -1.314 0.000 0.991 69 Y HN 0.545 nan 8.280 nan 0.000 0.555 70 A N 0.120 122.639 122.820 -0.503 0.000 2.019 70 A HA -0.204 4.119 4.320 0.004 0.000 0.219 70 A C 2.336 179.704 177.584 -0.359 0.000 1.164 70 A CA 1.293 53.121 52.037 -0.349 0.000 0.644 70 A CB -0.463 18.318 19.000 -0.365 0.000 0.805 70 A HN 0.402 nan 8.150 nan 0.000 0.449 71 R N -0.804 119.545 120.500 -0.252 0.000 2.189 71 R HA -0.053 4.290 4.340 0.004 0.000 0.218 71 R C 1.731 177.920 176.300 -0.185 0.000 1.074 71 R CA 1.498 57.496 56.100 -0.169 0.000 0.991 71 R CB -0.163 30.075 30.300 -0.103 0.000 0.883 71 R HN 0.625 nan 8.270 nan 0.000 0.457 72 V N -3.247 116.502 119.914 -0.274 0.000 3.572 72 V HA 0.123 4.246 4.120 0.004 0.000 0.260 72 V C 0.428 176.256 176.094 -0.443 0.000 1.324 72 V CA -0.344 61.779 62.300 -0.294 0.000 1.068 72 V CB 0.155 31.835 31.823 -0.239 0.000 0.837 72 V HN -0.076 nan 8.190 nan 0.000 0.450 73 D N 3.885 123.889 120.400 -0.659 0.000 2.502 73 D HA 0.067 4.709 4.640 0.004 0.000 0.249 73 D C -1.058 175.075 176.300 -0.279 0.000 1.188 73 D CA -1.275 52.323 54.000 -0.670 0.000 0.890 73 D CB 1.744 42.285 40.800 -0.432 0.000 1.140 73 D HN 0.283 nan 8.370 nan 0.000 0.505 74 P HA -0.129 nan 4.420 nan 0.000 0.223 74 P C 1.217 178.488 177.300 -0.050 0.000 1.151 74 P CA 1.069 64.093 63.100 -0.126 0.000 0.787 74 P CB -0.087 31.494 31.700 -0.199 0.000 0.788 75 T N -2.899 111.643 114.554 -0.021 0.000 2.904 75 T HA -0.047 4.305 4.350 0.004 0.000 0.267 75 T C 1.908 176.657 174.700 0.081 0.000 1.059 75 T CA 0.862 63.003 62.100 0.068 0.000 1.137 75 T CB -1.384 67.558 68.868 0.123 0.000 0.879 75 T HN -0.126 nan 8.240 nan 0.000 0.467 76 V N 2.879 122.794 119.914 0.001 0.000 2.295 76 V HA -0.176 3.947 4.120 0.004 0.000 0.246 76 V C 3.238 179.331 176.094 -0.002 0.000 1.049 76 V CA 2.146 64.421 62.300 -0.042 0.000 1.024 76 V CB -1.087 30.605 31.823 -0.219 0.000 0.648 76 V HN 0.780 nan 8.190 nan 0.000 0.447 77 S N -0.531 115.159 115.700 -0.016 0.000 2.368 77 S HA -0.323 4.150 4.470 0.004 0.000 0.225 77 S C 2.017 176.650 174.600 0.055 0.000 1.030 77 S CA 1.806 60.013 58.200 0.012 0.000 0.999 77 S CB -0.893 62.302 63.200 -0.009 0.000 0.844 77 S HN 0.763 nan 8.310 nan 0.000 0.459 78 H N 1.044 120.112 119.070 -0.004 0.000 2.319 78 H HA -0.116 4.442 4.556 0.004 0.000 0.299 78 H C 2.036 177.393 175.328 0.049 0.000 1.092 78 H CA 2.007 58.064 56.048 0.016 0.000 1.302 78 H CB -0.638 29.129 29.762 0.008 0.000 1.373 78 H HN 0.503 nan 8.280 nan 0.000 0.497 79 C N 0.845 120.174 119.300 0.048 0.000 2.403 79 C HA -0.148 4.315 4.460 0.004 0.000 0.279 79 C C 3.022 178.077 174.990 0.108 0.000 1.269 79 C CA 1.767 60.807 59.018 0.036 0.000 1.774 79 C CB -1.347 26.419 27.740 0.043 0.000 1.993 79 C HN 0.826 nan 8.230 nan 0.000 0.496 80 T N -1.750 112.851 114.554 0.079 0.000 3.035 80 T HA -0.119 4.233 4.350 0.004 0.000 0.268 80 T C 1.349 176.056 174.700 0.011 0.000 1.109 80 T CA 1.323 63.483 62.100 0.099 0.000 1.119 80 T CB -0.273 68.643 68.868 0.081 0.000 0.900 80 T HN 0.702 nan 8.240 nan 0.000 0.503 81 Q N -0.141 119.618 119.800 -0.067 0.000 2.316 81 Q HA 0.424 4.766 4.340 0.004 0.000 0.235 81 Q C 0.456 176.353 176.000 -0.172 0.000 0.863 81 Q CA -0.170 55.565 55.803 -0.113 0.000 0.939 81 Q CB 1.008 29.689 28.738 -0.096 0.000 1.108 81 Q HN 0.422 nan 8.270 nan 0.000 0.522 82 S N -0.889 114.676 115.700 -0.225 0.000 2.570 82 S HA 0.324 4.796 4.470 0.004 0.000 0.270 82 S C 0.028 174.594 174.600 -0.057 0.000 1.149 82 S CA -0.668 57.408 58.200 -0.207 0.000 0.837 82 S CB 1.759 64.738 63.200 -0.370 0.000 1.124 82 S HN 0.044 nan 8.310 nan 0.000 0.465 83 V N 1.404 121.326 119.914 0.014 0.000 3.621 83 V HA 0.514 4.636 4.120 0.004 0.000 0.285 83 V C 0.269 176.418 176.094 0.092 0.000 1.346 83 V CA 0.137 62.510 62.300 0.121 0.000 1.104 83 V CB -0.835 31.069 31.823 0.136 0.000 0.913 83 V HN 0.569 nan 8.190 nan 0.000 0.432 84 L N 1.928 123.216 121.223 0.109 0.000 2.399 84 L HA 0.521 4.864 4.340 0.004 0.000 0.265 84 L C -2.164 174.749 176.870 0.073 0.000 1.089 84 L CA -2.002 52.916 54.840 0.131 0.000 0.802 84 L CB 1.015 43.223 42.059 0.248 0.000 1.180 84 L HN 0.019 nan 8.230 nan 0.000 0.454 85 P HA 0.173 nan 4.420 nan 0.000 0.274 85 P C -0.908 176.183 177.300 -0.349 0.000 1.231 85 P CA -0.126 62.757 63.100 -0.362 0.000 0.790 85 P CB 1.310 32.583 31.700 -0.713 0.000 0.951 86 I N 1.922 122.224 120.570 -0.447 0.000 2.389 86 I HA 0.370 4.542 4.170 0.004 0.000 0.288 86 I C -0.891 175.029 176.117 -0.329 0.000 0.999 86 I CA -1.140 59.883 61.300 -0.461 0.000 1.129 86 I CB 0.404 38.019 38.000 -0.641 0.000 1.288 86 I HN 0.050 nan 8.210 nan 0.000 0.444 87 F N 6.497 126.427 119.950 -0.034 0.000 2.384 87 F HA 0.296 4.825 4.527 0.003 0.000 0.338 87 F C -0.359 175.551 175.800 0.184 0.000 1.103 87 F CA -0.166 57.837 58.000 0.004 0.000 1.157 87 F CB 0.658 39.661 39.000 0.004 0.000 1.167 87 F HN 0.371 nan 8.300 nan 0.000 0.529 88 W N 3.549 124.987 121.300 0.230 0.000 2.437 88 W HA 0.398 5.061 4.660 0.005 0.000 0.312 88 W C -0.315 176.318 176.519 0.189 0.000 1.242 88 W CA -0.965 56.489 57.345 0.181 0.000 1.340 88 W CB -0.543 29.063 29.460 0.243 0.000 1.327 88 W HN 0.515 nan 8.180 nan 0.000 0.476 89 E N 3.116 123.495 120.200 0.299 0.000 2.390 89 E HA 0.190 4.542 4.350 0.004 0.000 0.277 89 E C -1.978 174.679 176.600 0.095 0.000 0.939 89 E CA -1.941 54.569 56.400 0.183 0.000 0.769 89 E CB 2.341 32.121 29.700 0.133 0.000 1.251 89 E HN -0.132 nan 8.360 nan 0.000 0.450 90 P HA -0.269 nan 4.420 nan 0.000 0.216 90 P C 1.441 178.786 177.300 0.074 0.000 1.154 90 P CA 1.853 64.971 63.100 0.031 0.000 0.865 90 P CB 0.078 31.773 31.700 -0.009 0.000 0.789 91 S N -0.252 115.467 115.700 0.030 0.000 2.442 91 S HA -0.173 4.299 4.470 0.004 0.000 0.236 91 S C 1.866 176.431 174.600 -0.058 0.000 1.007 91 S CA 1.241 59.448 58.200 0.011 0.000 0.965 91 S CB -1.644 61.566 63.200 0.015 0.000 0.773 91 S HN 0.375 nan 8.310 nan 0.000 0.504 92 I N -2.552 117.909 120.570 -0.182 0.000 2.928 92 I HA 0.217 4.389 4.170 0.004 0.000 0.266 92 I C -0.324 175.524 176.117 -0.448 0.000 1.234 92 I CA -0.104 60.993 61.300 -0.338 0.000 1.483 92 I CB -0.372 37.371 38.000 -0.429 0.000 1.097 92 I HN 0.062 nan 8.210 nan 0.000 0.455 93 Y N 2.314 122.553 120.300 -0.102 0.000 2.404 93 Y HA 0.426 4.978 4.550 0.004 0.000 0.344 93 Y C 1.035 176.707 175.900 -0.379 0.000 0.970 93 Y CA -0.493 57.472 58.100 -0.225 0.000 1.180 93 Y CB 1.050 39.375 38.460 -0.224 0.000 1.138 93 Y HN 0.107 nan 8.280 nan 0.000 0.510 94 Q N 0.827 120.504 119.800 -0.205 0.000 2.471 94 Q HA 0.071 4.414 4.340 0.004 0.000 0.259 94 Q C 0.605 176.568 176.000 -0.062 0.000 0.850 94 Q CA 0.379 56.120 55.803 -0.104 0.000 0.981 94 Q CB 0.809 29.527 28.738 -0.033 0.000 1.180 94 Q HN 0.743 nan 8.270 nan 0.000 0.571 95 T N -1.967 112.534 114.554 -0.088 0.000 2.874 95 T HA 0.276 4.628 4.350 0.004 0.000 0.281 95 T C 0.806 175.542 174.700 0.060 0.000 0.994 95 T CA -0.664 61.439 62.100 0.005 0.000 1.015 95 T CB 2.142 71.009 68.868 -0.002 0.000 1.028 95 T HN 0.065 nan 8.240 nan 0.000 0.523 96 R N 0.672 121.257 120.500 0.140 0.000 2.103 96 R HA -0.125 4.218 4.340 0.004 0.000 0.242 96 R C 2.229 178.619 176.300 0.149 0.000 1.142 96 R CA 1.779 57.995 56.100 0.193 0.000 0.960 96 R CB -0.286 30.088 30.300 0.123 0.000 0.858 96 R HN 0.735 nan 8.270 nan 0.000 0.439 97 K N -0.080 120.372 120.400 0.087 0.000 2.097 97 K HA -0.166 4.156 4.320 0.004 0.000 0.206 97 K C 2.256 178.904 176.600 0.080 0.000 1.049 97 K CA 1.601 57.937 56.287 0.081 0.000 0.933 97 K CB -0.038 32.493 32.500 0.051 0.000 0.717 97 K HN 0.349 nan 8.250 nan 0.000 0.442 98 Q N -0.312 119.509 119.800 0.036 0.000 2.167 98 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 98 Q C 1.941 177.996 176.000 0.091 0.000 0.970 98 Q CA 1.030 56.882 55.803 0.081 0.000 0.855 98 Q CB -0.005 28.749 28.738 0.026 0.000 0.911 98 Q HN 0.454 nan 8.270 nan 0.000 0.438 99 H N 0.714 119.869 119.070 0.141 0.000 2.353 99 H HA -0.079 4.480 4.556 0.004 0.000 0.300 99 H C 1.788 177.143 175.328 0.046 0.000 1.090 99 H CA 1.241 57.339 56.048 0.083 0.000 1.327 99 H CB 0.156 29.960 29.762 0.071 0.000 1.383 99 H HN 0.400 nan 8.280 nan 0.000 0.508 100 E N 0.083 120.380 120.200 0.162 0.000 2.051 100 E HA -0.157 4.196 4.350 0.004 0.000 0.192 100 E C 2.046 178.641 176.600 -0.007 0.000 0.991 100 E CA 0.776 57.228 56.400 0.086 0.000 0.799 100 E CB -0.266 29.506 29.700 0.119 0.000 0.748 100 E HN 0.262 nan 8.360 nan 0.000 0.449 101 F N 1.330 121.163 119.950 -0.195 0.000 2.095 101 F HA -0.263 4.266 4.527 0.004 0.000 0.298 101 F C 2.077 177.660 175.800 -0.361 0.000 1.104 101 F CA 1.445 59.183 58.000 -0.436 0.000 1.232 101 F CB -0.440 38.267 39.000 -0.487 0.000 0.987 101 F HN 0.001 nan 8.300 nan 0.000 0.475 102 F N 1.648 121.214 119.950 -0.640 0.000 2.126 102 F HA -0.190 4.339 4.527 0.004 0.000 0.299 102 F C 2.274 177.676 175.800 -0.662 0.000 1.096 102 F CA 2.072 59.503 58.000 -0.949 0.000 1.255 102 F CB -0.658 37.594 39.000 -1.246 0.000 0.997 102 F HN -0.005 nan 8.300 nan 0.000 0.479 103 E N 0.521 120.323 120.200 -0.663 0.000 2.110 103 E HA -0.180 4.172 4.350 0.004 0.000 0.193 103 E C 2.140 178.373 176.600 -0.613 0.000 0.988 103 E CA 1.334 57.352 56.400 -0.636 0.000 0.804 103 E CB -0.430 29.123 29.700 -0.245 0.000 0.745 103 E HN 0.597 nan 8.360 nan 0.000 0.458 104 E N 0.740 120.644 120.200 -0.494 0.000 2.047 104 E HA -0.086 4.266 4.350 0.004 0.000 0.191 104 E C 2.094 178.170 176.600 -0.873 0.000 0.987 104 E CA 0.931 57.111 56.400 -0.367 0.000 0.799 104 E CB -0.218 29.525 29.700 0.072 0.000 0.752 104 E HN 0.182 nan 8.360 nan 0.000 0.449 105 A N 1.270 123.333 122.820 -1.261 0.000 1.940 105 A HA -0.187 4.135 4.320 0.004 0.000 0.219 105 A C 2.401 179.261 177.584 -1.208 0.000 1.176 105 A CA 1.890 52.946 52.037 -1.635 0.000 0.631 105 A CB -0.619 17.577 19.000 -1.339 0.000 0.814 105 A HN 0.233 nan 8.150 nan 0.000 0.446 106 S N -0.457 114.584 115.700 -1.098 0.000 2.383 106 S HA -0.057 4.415 4.470 0.004 0.000 0.229 106 S C 2.056 176.293 174.600 -0.604 0.000 1.030 106 S CA 1.461 59.143 58.200 -0.862 0.000 1.002 106 S CB -0.406 62.152 63.200 -1.070 0.000 0.829 106 S HN 0.819 nan 8.310 nan 0.000 0.467 107 A N 0.449 122.923 122.820 -0.577 0.000 2.066 107 A HA 0.384 4.706 4.320 0.004 0.000 0.218 107 A C 2.089 179.444 177.584 -0.381 0.000 1.157 107 A CA 1.310 53.115 52.037 -0.387 0.000 0.670 107 A CB -0.729 18.101 19.000 -0.283 0.000 0.804 107 A HN 0.666 nan 8.150 nan 0.000 0.453 108 A N -1.647 120.818 122.820 -0.592 0.000 2.238 108 A HA 0.423 4.745 4.320 0.004 0.000 0.208 108 A C 1.648 178.962 177.584 -0.449 0.000 1.177 108 A CA 1.084 52.790 52.037 -0.552 0.000 0.804 108 A CB -0.837 17.572 19.000 -0.987 0.000 0.823 108 A HN 1.784 nan 8.150 nan 0.000 0.482 109 G N -1.123 107.438 108.800 -0.398 0.000 2.131 109 G HA2 -0.186 3.776 3.960 0.004 0.000 0.223 109 G HA3 -0.186 3.776 3.960 0.004 0.000 0.223 109 G C 0.067 174.843 174.900 -0.208 0.000 0.990 109 G CA 0.146 45.097 45.100 -0.248 0.000 0.671 109 G HN 0.514 nan 8.290 nan 0.000 0.521 110 L N 1.232 122.236 121.223 -0.364 0.000 2.512 110 L HA 0.412 4.755 4.340 0.004 0.000 0.247 110 L C 1.441 178.264 176.870 -0.078 0.000 1.204 110 L CA -0.715 53.994 54.840 -0.218 0.000 1.153 110 L CB 0.685 42.399 42.059 -0.575 0.000 1.415 110 L HN 0.056 nan 8.230 nan 0.000 0.406 111 V N -0.482 119.471 119.914 0.064 0.000 2.743 111 V HA 0.096 4.218 4.120 0.004 0.000 0.237 111 V C 0.005 176.149 176.094 0.083 0.000 1.113 111 V CA 0.496 62.780 62.300 -0.026 0.000 1.141 111 V CB 0.047 31.605 31.823 -0.441 0.000 0.873 111 V HN 0.323 nan 8.190 nan 0.000 0.486 112 Y N 0.264 120.809 120.300 0.409 0.000 2.377 112 Y HA 0.807 5.359 4.550 0.004 0.000 0.339 112 Y C 0.607 176.609 175.900 0.171 0.000 1.011 112 Y CA -0.350 57.938 58.100 0.312 0.000 1.093 112 Y CB 1.457 40.024 38.460 0.179 0.000 1.201 112 Y HN 0.298 nan 8.280 nan 0.000 0.455 113 G N 1.401 110.209 108.800 0.014 0.000 2.350 113 G HA2 0.446 4.408 3.960 0.004 0.000 0.276 113 G HA3 0.446 4.408 3.960 0.004 0.000 0.276 113 G C -2.401 171.809 174.900 -1.149 0.000 1.313 113 G CA -0.513 44.183 45.100 -0.672 0.000 0.903 113 G HN 0.744 nan 8.290 nan 0.000 0.490 114 L N -3.333 117.029 121.223 -1.435 0.000 2.671 114 L HA 0.954 5.297 4.340 0.004 0.000 0.259 114 L C -0.413 176.178 176.870 -0.464 0.000 1.021 114 L CA -1.333 52.914 54.840 -0.988 0.000 0.871 114 L CB 0.773 42.403 42.059 -0.715 0.000 1.472 114 L HN 0.711 nan 8.230 nan 0.000 0.410 115 T N 2.434 116.918 114.554 -0.116 0.000 2.812 115 T HA 0.712 5.064 4.350 0.004 0.000 0.282 115 T C -0.349 174.269 174.700 -0.137 0.000 0.990 115 T CA -0.327 61.803 62.100 0.049 0.000 0.960 115 T CB 1.195 70.240 68.868 0.294 0.000 0.948 115 T HN 0.508 nan 8.240 nan 0.000 0.438 116 M N 4.533 124.031 119.600 -0.170 0.000 2.080 116 M HA 0.341 4.824 4.480 0.004 0.000 0.350 116 M C -2.557 173.655 176.300 -0.146 0.000 1.173 116 M CA -3.246 51.913 55.300 -0.236 0.000 1.052 116 M CB 0.543 32.965 32.600 -0.298 0.000 1.577 116 M HN 0.147 nan 8.290 nan 0.000 0.455 117 P HA 0.244 nan 4.420 nan 0.000 0.268 117 P C -0.878 176.296 177.300 -0.211 0.000 1.205 117 P CA -0.021 63.002 63.100 -0.128 0.000 0.771 117 P CB 0.467 32.156 31.700 -0.017 0.000 0.858 118 L N 4.149 125.154 121.223 -0.363 0.000 2.333 118 L HA 0.464 4.807 4.340 0.004 0.000 0.280 118 L C 0.125 176.668 176.870 -0.544 0.000 1.004 118 L CA -0.499 54.159 54.840 -0.303 0.000 0.820 118 L CB 1.258 43.196 42.059 -0.202 0.000 1.247 118 L HN 0.413 nan 8.230 nan 0.000 0.416 119 H N 2.587 121.659 119.070 0.004 0.000 2.970 119 H HA 0.328 4.886 4.556 0.004 0.000 0.315 119 H C 0.028 175.370 175.328 0.024 0.000 0.992 119 H CA -0.469 55.583 56.048 0.007 0.000 1.363 119 H CB 2.017 31.777 29.762 -0.003 0.000 1.532 119 H HN 0.792 nan 8.280 nan 0.000 0.514 120 G N 0.647 109.513 108.800 0.110 0.000 2.562 120 G HA2 0.352 4.314 3.960 0.004 0.000 0.275 120 G HA3 0.352 4.314 3.960 0.004 0.000 0.275 120 G C 0.917 175.864 174.900 0.078 0.000 1.196 120 G CA 0.026 45.184 45.100 0.097 0.000 0.908 120 G HN 0.628 nan 8.290 nan 0.000 0.524 121 A N 0.199 123.059 122.820 0.068 0.000 2.070 121 A HA -0.022 4.300 4.320 0.004 0.000 0.220 121 A C 2.093 179.697 177.584 0.032 0.000 1.159 121 A CA 0.945 53.010 52.037 0.047 0.000 0.656 121 A CB -0.119 18.908 19.000 0.045 0.000 0.800 121 A HN 0.579 nan 8.150 nan 0.000 0.453 122 R N -1.497 119.022 120.500 0.031 0.000 2.515 122 R HA 0.305 4.647 4.340 0.004 0.000 0.294 122 R C 1.016 177.302 176.300 -0.023 0.000 1.021 122 R CA 0.439 56.540 56.100 0.002 0.000 1.081 122 R CB 0.058 30.358 30.300 0.000 0.000 1.263 122 R HN 0.594 nan 8.270 nan 0.000 0.557 123 G N 1.247 110.047 108.800 0.000 0.000 2.159 123 G HA2 -0.302 3.661 3.960 0.004 0.000 0.256 123 G HA3 -0.302 3.661 3.960 0.004 0.000 0.256 123 G C -0.236 174.656 174.900 -0.014 0.000 0.977 123 G CA -0.178 44.918 45.100 -0.007 0.000 0.652 123 G HN 0.363 nan 8.290 nan 0.000 0.531 124 E N -0.576 119.623 120.200 -0.002 0.000 2.442 124 E HA 0.478 4.830 4.350 0.004 0.000 0.262 124 E C 0.217 176.828 176.600 0.018 0.000 1.004 124 E CA 0.012 56.419 56.400 0.013 0.000 0.928 124 E CB 1.034 30.810 29.700 0.126 0.000 0.937 124 E HN 0.528 nan 8.360 nan 0.000 0.446 125 L N 1.878 123.092 121.223 -0.015 0.000 2.362 125 L HA 0.787 5.130 4.340 0.004 0.000 0.275 125 L C -0.151 176.652 176.870 -0.113 0.000 0.998 125 L CA 0.069 54.866 54.840 -0.072 0.000 0.820 125 L CB 1.613 43.661 42.059 -0.018 0.000 1.270 125 L HN 0.515 nan 8.230 nan 0.000 0.415 126 G N 2.774 111.441 108.800 -0.222 0.000 2.682 126 G HA2 0.869 4.831 3.960 0.004 0.000 0.303 126 G HA3 0.869 4.831 3.960 0.004 0.000 0.303 126 G C -2.115 172.635 174.900 -0.251 0.000 1.341 126 G CA -0.245 44.711 45.100 -0.240 0.000 0.784 126 G HN 1.026 nan 8.290 nan 0.000 0.497 127 A N -0.891 121.762 122.820 -0.278 0.000 2.488 127 A HA 0.690 5.012 4.320 0.004 0.000 0.298 127 A C -1.874 175.589 177.584 -0.202 0.000 1.044 127 A CA -0.506 51.422 52.037 -0.182 0.000 0.693 127 A CB 1.932 20.890 19.000 -0.071 0.000 1.272 127 A HN 1.560 nan 8.150 nan 0.000 0.402 128 L N 1.987 123.149 121.223 -0.101 0.000 2.295 128 L HA 0.654 4.996 4.340 0.004 0.000 0.281 128 L C -0.384 176.476 176.870 -0.016 0.000 1.018 128 L CA 0.284 55.116 54.840 -0.013 0.000 0.841 128 L CB 1.289 43.381 42.059 0.055 0.000 1.218 128 L HN 0.528 nan 8.230 nan 0.000 0.424 129 S N 5.560 121.289 115.700 0.050 0.000 2.462 129 S HA 0.820 5.293 4.470 0.004 0.000 0.294 129 S C -0.806 173.891 174.600 0.162 0.000 1.144 129 S CA -0.380 57.952 58.200 0.219 0.000 1.088 129 S CB 1.012 64.473 63.200 0.435 0.000 1.009 129 S HN 0.447 nan 8.310 nan 0.000 0.484 130 L N 2.688 123.917 121.223 0.010 0.000 2.438 130 L HA 0.527 4.870 4.340 0.004 0.000 0.270 130 L C 0.105 176.921 176.870 -0.091 0.000 0.972 130 L CA -0.462 54.299 54.840 -0.130 0.000 0.831 130 L CB 2.014 43.599 42.059 -0.790 0.000 1.273 130 L HN 0.655 nan 8.230 nan 0.000 0.405 131 S N 1.854 117.705 115.700 0.252 0.000 2.617 131 S HA 0.900 5.373 4.470 0.004 0.000 0.283 131 S C -0.444 174.376 174.600 0.368 0.000 1.189 131 S CA -0.685 57.684 58.200 0.281 0.000 1.036 131 S CB 1.888 65.343 63.200 0.424 0.000 1.014 131 S HN 0.293 nan 8.310 nan 0.000 0.522 132 V N 2.356 122.448 119.914 0.297 0.000 2.531 132 V HA 0.443 4.566 4.120 0.004 0.000 0.301 132 V C -0.529 175.662 176.094 0.162 0.000 1.034 132 V CA -0.803 61.599 62.300 0.170 0.000 0.865 132 V CB 1.697 33.608 31.823 0.146 0.000 0.995 132 V HN 0.918 nan 8.190 nan 0.000 0.424 133 E N 3.567 123.790 120.200 0.037 0.000 2.223 133 E HA 0.681 5.034 4.350 0.004 0.000 0.282 133 E C -0.106 176.485 176.600 -0.014 0.000 1.046 133 E CA -0.010 56.424 56.400 0.056 0.000 0.857 133 E CB 1.946 31.649 29.700 0.005 0.000 1.055 133 E HN 0.830 nan 8.360 nan 0.000 0.409 134 A N 2.772 125.633 122.820 0.067 0.000 2.572 134 A HA 0.326 4.648 4.320 0.004 0.000 0.295 134 A C 0.592 178.173 177.584 -0.005 0.000 1.072 134 A CA -0.639 51.352 52.037 -0.076 0.000 0.691 134 A CB 1.077 19.906 19.000 -0.285 0.000 1.291 134 A HN 0.529 nan 8.150 nan 0.000 0.404 135 E N 0.260 120.431 120.200 -0.047 0.000 2.204 135 E HA -0.102 4.251 4.350 0.004 0.000 0.194 135 E C 0.071 176.679 176.600 0.014 0.000 0.989 135 E CA 1.527 57.927 56.400 0.000 0.000 0.824 135 E CB -0.132 29.558 29.700 -0.017 0.000 0.756 135 E HN 0.731 nan 8.360 nan 0.000 0.477 136 N N -1.740 116.898 118.700 -0.102 0.000 3.046 136 N HA 0.110 4.852 4.740 0.004 0.000 0.243 136 N C -0.042 175.229 175.510 -0.400 0.000 1.452 136 N CA -0.771 52.218 53.050 -0.102 0.000 0.882 136 N CB 0.948 39.420 38.487 -0.025 0.000 1.425 136 N HN -0.254 nan 8.380 nan 0.000 0.517 137 R N -0.396 119.965 120.500 -0.232 0.000 2.120 137 R HA 0.011 4.353 4.340 0.004 0.000 0.234 137 R C 1.618 177.815 176.300 -0.171 0.000 1.123 137 R CA 1.899 57.860 56.100 -0.230 0.000 0.975 137 R CB -0.577 29.789 30.300 0.111 0.000 0.866 137 R HN 0.696 nan 8.270 nan 0.000 0.446 138 A N 0.932 123.687 122.820 -0.108 0.000 1.898 138 A HA -0.136 4.186 4.320 0.004 0.000 0.216 138 A C 1.808 179.336 177.584 -0.093 0.000 1.181 138 A CA 1.417 53.408 52.037 -0.078 0.000 0.620 138 A CB -0.310 18.661 19.000 -0.048 0.000 0.819 138 A HN 0.330 nan 8.150 nan 0.000 0.442 139 E N 0.285 120.410 120.200 -0.124 0.000 2.106 139 E HA -0.095 4.257 4.350 0.004 0.000 0.192 139 E C 2.261 178.799 176.600 -0.104 0.000 0.984 139 E CA 1.204 57.541 56.400 -0.105 0.000 0.806 139 E CB -0.775 28.858 29.700 -0.112 0.000 0.750 139 E HN 0.578 nan 8.360 nan 0.000 0.458 140 A N 1.783 124.472 122.820 -0.218 0.000 1.877 140 A HA -0.208 4.115 4.320 0.004 0.000 0.216 140 A C 2.001 179.594 177.584 0.015 0.000 1.186 140 A CA 1.713 53.659 52.037 -0.151 0.000 0.620 140 A CB -0.921 17.832 19.000 -0.411 0.000 0.822 140 A HN 0.304 nan 8.150 nan 0.000 0.443 141 N N -1.054 117.621 118.700 -0.042 0.000 2.149 141 N HA -0.197 4.546 4.740 0.004 0.000 0.188 141 N C 2.026 177.519 175.510 -0.028 0.000 1.019 141 N CA 1.286 54.312 53.050 -0.040 0.000 0.857 141 N CB -0.161 38.278 38.487 -0.080 0.000 0.997 141 N HN 0.558 nan 8.380 nan 0.000 0.426 142 R N 0.375 120.868 120.500 -0.011 0.000 2.075 142 R HA -0.119 4.223 4.340 0.004 0.000 0.232 142 R C 2.034 178.349 176.300 0.024 0.000 1.126 142 R CA 0.969 57.067 56.100 -0.003 0.000 0.963 142 R CB -0.291 30.009 30.300 -0.001 0.000 0.858 142 R HN 0.204 nan 8.270 nan 0.000 0.435 143 F N 1.058 120.960 119.950 -0.080 0.000 2.075 143 F HA -0.167 4.362 4.527 0.004 0.000 0.297 143 F C 1.976 177.738 175.800 -0.063 0.000 1.113 143 F CA 1.764 59.707 58.000 -0.096 0.000 1.218 143 F CB -0.241 38.670 39.000 -0.148 0.000 0.984 143 F HN -0.027 nan 8.300 nan 0.000 0.472 144 M N 0.097 119.597 119.600 -0.167 0.000 2.117 144 M HA -0.231 4.251 4.480 0.004 0.000 0.262 144 M C 2.275 178.520 176.300 -0.091 0.000 1.065 144 M CA 2.197 57.414 55.300 -0.139 0.000 1.114 144 M CB -0.786 31.925 32.600 0.185 0.000 1.361 144 M HN 0.298 nan 8.290 nan 0.000 0.408 145 E N 0.611 120.773 120.200 -0.064 0.000 2.130 145 E HA -0.215 4.137 4.350 0.004 0.000 0.196 145 E C 1.916 178.478 176.600 -0.062 0.000 0.998 145 E CA 1.992 58.368 56.400 -0.039 0.000 0.806 145 E CB 0.046 29.716 29.700 -0.048 0.000 0.738 145 E HN 0.526 nan 8.360 nan 0.000 0.459 146 S N -0.576 115.042 115.700 -0.137 0.000 2.461 146 S HA -0.087 4.385 4.470 0.004 0.000 0.228 146 S C 1.856 176.363 174.600 -0.155 0.000 1.005 146 S CA 0.859 58.981 58.200 -0.131 0.000 0.942 146 S CB 0.272 63.396 63.200 -0.126 0.000 0.776 146 S HN 0.300 nan 8.310 nan 0.000 0.514 147 V N -2.061 117.701 119.914 -0.252 0.000 3.605 147 V HA 0.417 4.540 4.120 0.004 0.000 0.284 147 V C 1.844 177.944 176.094 0.011 0.000 1.386 147 V CA 0.112 62.304 62.300 -0.179 0.000 1.053 147 V CB -0.379 31.199 31.823 -0.409 0.000 0.857 147 V HN 0.313 nan 8.190 nan 0.000 0.436 148 L N 1.817 123.075 121.223 0.057 0.000 2.013 148 L HA 0.030 4.373 4.340 0.004 0.000 0.212 148 L C -0.041 176.990 176.870 0.267 0.000 1.073 148 L CA 2.764 57.724 54.840 0.200 0.000 0.753 148 L CB -1.518 40.705 42.059 0.273 0.000 0.890 148 L HN 0.281 nan 8.230 nan 0.000 0.432 149 P HA -0.107 nan 4.420 nan 0.000 0.216 149 P C 1.603 179.012 177.300 0.181 0.000 1.150 149 P CA 1.753 64.951 63.100 0.164 0.000 0.837 149 P CB -0.150 31.589 31.700 0.065 0.000 0.786 150 T N 0.042 114.682 114.554 0.142 0.000 2.737 150 T HA -0.121 4.232 4.350 0.004 0.000 0.265 150 T C 1.673 176.482 174.700 0.181 0.000 1.038 150 T CA 0.971 63.157 62.100 0.143 0.000 1.144 150 T CB -0.969 67.963 68.868 0.106 0.000 0.866 150 T HN 0.003 nan 8.240 nan 0.000 0.434 151 L N 0.378 121.712 121.223 0.184 0.000 2.079 151 L HA -0.020 4.322 4.340 0.004 0.000 0.210 151 L C 2.124 179.081 176.870 0.145 0.000 1.081 151 L CA 1.583 56.512 54.840 0.148 0.000 0.752 151 L CB -0.765 41.362 42.059 0.113 0.000 0.896 151 L HN 0.395 nan 8.230 nan 0.000 0.433 152 W N -0.018 121.307 121.300 0.041 0.000 2.338 152 W HA -0.245 4.417 4.660 0.005 0.000 0.304 152 W C 2.381 178.910 176.519 0.016 0.000 1.212 152 W CA 2.012 59.371 57.345 0.023 0.000 1.264 152 W CB -0.351 29.122 29.460 0.022 0.000 1.142 152 W HN 0.265 nan 8.180 nan 0.000 0.512 153 M N -0.447 119.336 119.600 0.303 0.000 2.099 153 M HA -0.229 4.253 4.480 0.004 0.000 0.262 153 M C 2.323 178.749 176.300 0.210 0.000 1.067 153 M CA 1.452 56.867 55.300 0.192 0.000 1.124 153 M CB -1.202 31.539 32.600 0.234 0.000 1.353 153 M HN -0.083 nan 8.290 nan 0.000 0.410 154 L N 1.444 122.823 121.223 0.259 0.000 2.021 154 L HA -0.294 4.049 4.340 0.004 0.000 0.215 154 L C 2.471 179.457 176.870 0.193 0.000 1.074 154 L CA 2.128 57.121 54.840 0.255 0.000 0.760 154 L CB -0.355 41.798 42.059 0.158 0.000 0.889 154 L HN 0.262 nan 8.230 nan 0.000 0.433 155 K N -1.210 119.254 120.400 0.107 0.000 2.152 155 K HA -0.181 4.141 4.320 0.004 0.000 0.206 155 K C 1.601 178.270 176.600 0.114 0.000 1.048 155 K CA 1.936 58.276 56.287 0.087 0.000 0.933 155 K CB -0.673 31.806 32.500 -0.036 0.000 0.721 155 K HN 0.326 nan 8.250 nan 0.000 0.447 156 D N -0.263 120.162 120.400 0.041 0.000 2.162 156 D HA -0.066 4.576 4.640 0.004 0.000 0.203 156 D C 1.720 177.990 176.300 -0.050 0.000 0.967 156 D CA 0.931 54.914 54.000 -0.029 0.000 0.840 156 D CB -0.221 40.506 40.800 -0.122 0.000 0.972 156 D HN 0.205 nan 8.370 nan 0.000 0.482 157 Y N 1.638 121.957 120.300 0.032 0.000 2.165 157 Y HA -0.151 4.401 4.550 0.002 0.000 0.286 157 Y C 2.516 178.563 175.900 0.245 0.000 1.155 157 Y CA 1.042 59.160 58.100 0.029 0.000 1.164 157 Y CB -0.781 37.695 38.460 0.028 0.000 0.978 157 Y HN -0.079 nan 8.280 nan 0.000 0.513 158 A N -0.265 122.763 122.820 0.348 0.000 1.877 158 A HA -0.175 4.148 4.320 0.004 0.000 0.216 158 A C 2.221 180.098 177.584 0.488 0.000 1.186 158 A CA 1.650 53.869 52.037 0.304 0.000 0.620 158 A CB -1.150 17.993 19.000 0.238 0.000 0.822 158 A HN 0.408 nan 8.150 nan 0.000 0.443 159 L N -0.391 121.137 121.223 0.510 0.000 1.989 159 L HA -0.216 4.126 4.340 0.004 0.000 0.211 159 L C 2.474 179.567 176.870 0.371 0.000 1.071 159 L CA 2.882 58.012 54.840 0.483 0.000 0.749 159 L CB -0.906 41.312 42.059 0.266 0.000 0.890 159 L HN 0.471 nan 8.230 nan 0.000 0.431 160 Q N -0.870 119.118 119.800 0.313 0.000 2.084 160 Q HA -0.193 4.150 4.340 0.004 0.000 0.202 160 Q C 2.521 178.757 176.000 0.394 0.000 0.978 160 Q CA 2.262 58.250 55.803 0.309 0.000 0.844 160 Q CB -0.558 28.332 28.738 0.254 0.000 0.898 160 Q HN 0.609 nan 8.270 nan 0.000 0.426 161 S N -1.287 114.731 115.700 0.530 0.000 2.371 161 S HA -0.005 4.467 4.470 0.004 0.000 0.224 161 S C 1.865 176.629 174.600 0.274 0.000 1.029 161 S CA 1.092 59.544 58.200 0.421 0.000 0.978 161 S CB -0.710 62.761 63.200 0.452 0.000 0.833 161 S HN 0.617 nan 8.310 nan 0.000 0.466 162 G N 0.773 109.755 108.800 0.302 0.000 2.422 162 G HA2 -0.029 3.934 3.960 0.004 0.000 0.218 162 G HA3 -0.029 3.934 3.960 0.004 0.000 0.218 162 G C 1.630 176.347 174.900 -0.306 0.000 1.146 162 G CA 0.878 45.820 45.100 -0.263 0.000 0.769 162 G HN 0.658 nan 8.290 nan 0.000 0.547 163 A N 0.810 123.626 122.820 -0.006 0.000 1.933 163 A HA 0.149 4.471 4.320 0.004 0.000 0.218 163 A C 2.633 180.147 177.584 -0.117 0.000 1.175 163 A CA 2.005 54.033 52.037 -0.015 0.000 0.628 163 A CB -0.831 18.270 19.000 0.168 0.000 0.814 163 A HN 0.511 nan 8.150 nan 0.000 0.444 164 G N -0.905 107.838 108.800 -0.095 0.000 2.484 164 G HA2 0.064 4.026 3.960 0.004 0.000 0.218 164 G HA3 0.064 4.026 3.960 0.004 0.000 0.218 164 G C 1.375 176.128 174.900 -0.245 0.000 1.130 164 G CA 1.063 46.102 45.100 -0.102 0.000 0.784 164 G HN 0.488 nan 8.290 nan 0.000 0.543 165 L N 0.688 121.634 121.223 -0.461 0.000 2.145 165 L HA 0.481 4.823 4.340 0.004 0.000 0.201 165 L C 2.894 179.239 176.870 -0.876 0.000 1.075 165 L CA 1.796 56.265 54.840 -0.618 0.000 0.773 165 L CB -0.636 40.898 42.059 -0.875 0.000 0.936 165 L HN 0.118 nan 8.230 nan 0.000 0.451 166 A N -0.835 121.136 122.820 -1.415 0.000 1.902 166 A HA 0.021 4.343 4.320 0.004 0.000 0.217 166 A C 0.548 177.388 177.584 -1.241 0.000 1.181 166 A CA 1.483 52.360 52.037 -1.933 0.000 0.623 166 A CB -0.605 16.873 19.000 -2.536 0.000 0.818 166 A HN 0.399 nan 8.150 nan 0.000 0.443 167 F N 0.000 119.755 119.950 -0.325 0.000 2.286 167 F HA 0.000 4.529 4.527 0.004 0.000 0.279 167 F CA 0.000 57.891 58.000 -0.181 0.000 1.383 167 F CB 0.000 38.918 39.000 -0.137 0.000 1.145 167 F HN 0.000 nan 8.300 nan 0.000 0.574