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 3inw_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.062 176.094 -0.053 0.000 1.182 17 V CA 0.000 62.303 62.300 0.005 0.000 1.235 17 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 18 E N 1.739 121.905 120.200 -0.058 0.000 2.191 18 E HA 0.674 5.023 4.350 -0.001 0.000 0.278 18 E C -0.684 175.658 176.600 -0.430 0.000 0.972 18 E CA -0.610 55.632 56.400 -0.262 0.000 0.804 18 E CB 2.147 31.694 29.700 -0.254 0.000 1.110 18 E HN 0.661 nan 8.360 nan 0.000 0.394 19 T N 3.137 117.318 114.554 -0.620 0.000 2.771 19 T HA 0.469 4.819 4.350 -0.001 0.000 0.281 19 T C -0.845 173.266 174.700 -0.981 0.000 0.982 19 T CA -0.467 61.264 62.100 -0.615 0.000 0.978 19 T CB 0.199 68.844 68.868 -0.372 0.000 0.930 19 T HN 0.200 nan 8.240 nan 0.000 0.447 20 F N 1.088 120.598 119.950 -0.734 0.000 2.579 20 F HA 0.723 5.249 4.527 -0.001 0.000 0.324 20 F C 0.388 175.675 175.800 -0.854 0.000 1.058 20 F CA -1.333 56.151 58.000 -0.861 0.000 0.944 20 F CB 1.379 39.535 39.000 -1.407 0.000 1.245 20 F HN 0.577 nan 8.300 nan 0.000 0.477 21 A N 1.653 124.291 122.820 -0.303 0.000 2.301 21 A HA 0.668 4.987 4.320 -0.001 0.000 0.312 21 A C -0.953 176.654 177.584 0.039 0.000 1.182 21 A CA -0.460 51.494 52.037 -0.139 0.000 0.826 21 A CB 0.062 19.048 19.000 -0.024 0.000 1.134 21 A HN 0.523 nan 8.150 nan 0.000 0.501 22 F N 0.893 120.990 119.950 0.244 0.000 2.553 22 F HA 0.106 4.633 4.527 -0.001 0.000 0.356 22 F C 1.446 177.354 175.800 0.179 0.000 1.142 22 F CA 0.854 59.054 58.000 0.334 0.000 1.322 22 F CB 0.535 39.692 39.000 0.263 0.000 1.126 22 F HN 0.630 nan 8.300 nan 0.000 0.599 23 Q N 1.360 121.398 119.800 0.396 0.000 2.315 23 Q HA 0.102 4.442 4.340 -0.001 0.000 0.289 23 Q C 1.160 177.255 176.000 0.158 0.000 1.044 23 Q CA 0.267 56.199 55.803 0.214 0.000 0.920 23 Q CB 0.875 29.712 28.738 0.165 0.000 1.214 23 Q HN 0.856 nan 8.270 nan 0.000 0.392 24 A N 3.665 126.544 122.820 0.098 0.000 1.892 24 A HA -0.308 4.011 4.320 -0.001 0.000 0.218 24 A C 1.614 179.205 177.584 0.011 0.000 1.188 24 A CA 2.175 54.246 52.037 0.057 0.000 0.631 24 A CB -0.490 18.532 19.000 0.036 0.000 0.822 24 A HN 0.881 nan 8.150 nan 0.000 0.447 25 E N 0.297 120.496 120.200 -0.001 0.000 2.153 25 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 25 E C 1.647 178.187 176.600 -0.101 0.000 0.988 25 E CA 1.239 57.614 56.400 -0.043 0.000 0.811 25 E CB -0.534 29.147 29.700 -0.032 0.000 0.746 25 E HN 0.726 nan 8.360 nan 0.000 0.466 26 I N 0.862 121.367 120.570 -0.109 0.000 2.353 26 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 26 I C 2.309 178.201 176.117 -0.374 0.000 1.119 26 I CA 0.860 61.981 61.300 -0.297 0.000 1.417 26 I CB -0.303 37.540 38.000 -0.261 0.000 1.078 26 I HN 0.151 nan 8.210 nan 0.000 0.421 27 A N 0.203 122.914 122.820 -0.181 0.000 1.933 27 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 27 A C 2.327 179.822 177.584 -0.148 0.000 1.175 27 A CA 1.856 53.805 52.037 -0.147 0.000 0.628 27 A CB -0.674 18.346 19.000 0.034 0.000 0.814 27 A HN 0.513 nan 8.150 nan 0.000 0.444 28 Q N -0.910 118.820 119.800 -0.116 0.000 2.119 28 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 28 Q C 2.003 177.925 176.000 -0.130 0.000 0.972 28 Q CA 1.554 57.296 55.803 -0.101 0.000 0.847 28 Q CB -0.216 28.476 28.738 -0.077 0.000 0.903 28 Q HN 0.555 nan 8.270 nan 0.000 0.433 29 L N 0.529 121.647 121.223 -0.174 0.000 2.017 29 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 29 L C 2.157 178.932 176.870 -0.158 0.000 1.073 29 L CA 1.837 56.581 54.840 -0.159 0.000 0.745 29 L CB -0.371 41.557 42.059 -0.219 0.000 0.894 29 L HN 0.298 nan 8.230 nan 0.000 0.432 30 M N -1.384 118.058 119.600 -0.264 0.000 2.159 30 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 30 M C 2.235 178.450 176.300 -0.142 0.000 1.063 30 M CA 1.771 56.928 55.300 -0.238 0.000 1.110 30 M CB -0.538 31.801 32.600 -0.435 0.000 1.374 30 M HN 0.216 nan 8.290 nan 0.000 0.411 31 S N 1.247 116.873 115.700 -0.124 0.000 2.370 31 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 31 S C 1.855 176.430 174.600 -0.043 0.000 1.033 31 S CA 1.259 59.419 58.200 -0.067 0.000 1.011 31 S CB -0.494 62.673 63.200 -0.055 0.000 0.852 31 S HN 0.490 nan 8.310 nan 0.000 0.457 32 L N 1.154 122.344 121.223 -0.056 0.000 2.046 32 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 32 L C 1.963 178.823 176.870 -0.016 0.000 1.077 32 L CA 1.345 56.157 54.840 -0.046 0.000 0.747 32 L CB -0.279 41.731 42.059 -0.082 0.000 0.896 32 L HN 0.209 nan 8.230 nan 0.000 0.432 33 I N 0.354 120.925 120.570 0.001 0.000 2.286 33 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 33 I C 2.516 178.667 176.117 0.055 0.000 1.115 33 I CA 1.653 62.976 61.300 0.039 0.000 1.392 33 I CB -0.775 37.270 38.000 0.075 0.000 1.065 33 I HN 0.362 nan 8.210 nan 0.000 0.418 34 I N 0.710 121.306 120.570 0.043 0.000 2.406 34 I HA -0.227 3.943 4.170 -0.001 0.000 0.249 34 I C 1.712 177.864 176.117 0.059 0.000 1.122 34 I CA 0.967 62.303 61.300 0.060 0.000 1.431 34 I CB -0.235 37.790 38.000 0.042 0.000 1.087 34 I HN 0.250 nan 8.210 nan 0.000 0.424 35 N N -0.257 118.470 118.700 0.044 0.000 2.356 35 N HA 0.047 4.786 4.740 -0.001 0.000 0.178 35 N C 0.377 175.936 175.510 0.081 0.000 1.075 35 N CA 0.328 53.411 53.050 0.056 0.000 0.889 35 N CB 0.203 38.710 38.487 0.032 0.000 0.999 35 N HN 0.153 nan 8.380 nan 0.000 0.464 36 T N 1.474 116.071 114.554 0.072 0.000 2.884 36 T HA 0.107 4.456 4.350 -0.001 0.000 0.298 36 T C -0.154 174.646 174.700 0.166 0.000 0.998 36 T CA -0.351 61.809 62.100 0.099 0.000 1.124 36 T CB 0.567 69.462 68.868 0.044 0.000 0.931 36 T HN 0.008 nan 8.240 nan 0.000 0.531 37 F N 4.860 124.863 119.950 0.090 0.000 2.472 37 F HA 0.428 4.954 4.527 -0.001 0.000 0.364 37 F C -0.604 175.311 175.800 0.192 0.000 1.090 37 F CA -0.809 57.257 58.000 0.109 0.000 1.188 37 F CB 0.057 39.098 39.000 0.068 0.000 1.105 37 F HN 0.575 nan 8.300 nan 0.000 0.536 38 Y N 4.788 124.670 120.300 -0.697 0.000 2.265 38 Y HA 0.203 4.753 4.550 -0.001 0.000 0.325 38 Y C -0.217 175.415 175.900 -0.448 0.000 1.190 38 Y CA -0.631 57.205 58.100 -0.440 0.000 1.224 38 Y CB 0.749 39.118 38.460 -0.151 0.000 1.200 38 Y HN 0.501 nan 8.280 nan 0.000 0.421 39 S N 2.917 118.089 115.700 -0.880 0.000 2.461 39 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 39 S C 1.014 175.287 174.600 -0.546 0.000 1.005 39 S CA 0.671 58.510 58.200 -0.602 0.000 0.942 39 S CB -0.149 62.824 63.200 -0.379 0.000 0.776 39 S HN 0.765 nan 8.310 nan 0.000 0.514 40 N N 1.658 119.771 118.700 -0.979 0.000 3.115 40 N HA 0.056 4.796 4.740 -0.001 0.000 0.305 40 N C 0.633 175.989 175.510 -0.256 0.000 1.305 40 N CA -0.071 52.629 53.050 -0.583 0.000 1.154 40 N CB 0.003 38.205 38.487 -0.476 0.000 1.454 40 N HN 0.330 nan 8.380 nan 0.000 0.551 41 K N 0.289 120.631 120.400 -0.098 0.000 2.362 41 K HA -0.155 4.164 4.320 -0.001 0.000 0.200 41 K C 1.661 178.369 176.600 0.180 0.000 1.046 41 K CA 0.917 57.274 56.287 0.116 0.000 0.952 41 K CB 0.127 32.691 32.500 0.107 0.000 0.753 41 K HN 0.558 nan 8.250 nan 0.000 0.466 42 E N 1.572 121.868 120.200 0.160 0.000 2.338 42 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 42 E C 1.795 178.303 176.600 -0.155 0.000 1.007 42 E CA 0.959 57.417 56.400 0.097 0.000 0.849 42 E CB -0.624 29.231 29.700 0.258 0.000 0.774 42 E HN 0.485 nan 8.360 nan 0.000 0.506 43 I N 0.028 120.536 120.570 -0.104 0.000 2.700 43 I HA -0.159 4.011 4.170 -0.001 0.000 0.261 43 I C 2.337 178.283 176.117 -0.285 0.000 1.219 43 I CA 0.844 61.979 61.300 -0.275 0.000 1.463 43 I CB -0.922 36.987 38.000 -0.153 0.000 1.092 43 I HN 0.130 nan 8.210 nan 0.000 0.452 44 F N 0.872 120.703 119.950 -0.198 0.000 2.192 44 F HA -0.164 4.362 4.527 -0.001 0.000 0.301 44 F C 1.879 177.557 175.800 -0.204 0.000 1.079 44 F CA 1.429 59.302 58.000 -0.212 0.000 1.303 44 F CB -1.052 37.791 39.000 -0.262 0.000 1.024 44 F HN 0.197 nan 8.300 nan 0.000 0.494 45 L N 1.204 121.483 121.223 -1.573 0.000 2.072 45 L HA 0.011 4.350 4.340 -0.001 0.000 0.205 45 L C 2.799 179.380 176.870 -0.482 0.000 1.079 45 L CA 1.695 55.853 54.840 -1.135 0.000 0.752 45 L CB -1.002 40.430 42.059 -1.046 0.000 0.906 45 L HN 0.299 nan 8.230 nan 0.000 0.436 46 R N -0.582 119.679 120.500 -0.399 0.000 2.103 46 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 46 R C 1.956 178.153 176.300 -0.173 0.000 1.142 46 R CA 1.733 57.699 56.100 -0.223 0.000 0.960 46 R CB -0.158 29.989 30.300 -0.255 0.000 0.858 46 R HN 0.399 nan 8.270 nan 0.000 0.439 47 E N 0.724 120.809 120.200 -0.192 0.000 2.072 47 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 47 E C 2.157 178.704 176.600 -0.089 0.000 0.985 47 E CA 1.059 57.386 56.400 -0.120 0.000 0.801 47 E CB -0.205 29.431 29.700 -0.107 0.000 0.750 47 E HN 0.440 nan 8.360 nan 0.000 0.452 48 L N 0.339 121.502 121.223 -0.100 0.000 2.109 48 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 48 L C 2.554 179.387 176.870 -0.061 0.000 1.086 48 L CA 0.598 55.407 54.840 -0.053 0.000 0.760 48 L CB -0.366 41.679 42.059 -0.024 0.000 0.910 48 L HN 0.051 nan 8.230 nan 0.000 0.437 49 I N -0.594 119.926 120.570 -0.083 0.000 2.264 49 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 49 I C 2.858 178.954 176.117 -0.034 0.000 1.111 49 I CA 1.462 62.729 61.300 -0.054 0.000 1.382 49 I CB -0.270 37.698 38.000 -0.054 0.000 1.060 49 I HN 0.242 nan 8.210 nan 0.000 0.418 50 S N 0.791 116.467 115.700 -0.040 0.000 2.368 50 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 50 S C 1.742 176.325 174.600 -0.028 0.000 1.030 50 S CA 1.821 60.008 58.200 -0.021 0.000 0.999 50 S CB -0.497 62.685 63.200 -0.031 0.000 0.844 50 S HN 0.478 nan 8.310 nan 0.000 0.459 51 N N 0.247 118.921 118.700 -0.044 0.000 2.084 51 N HA -0.069 4.670 4.740 -0.001 0.000 0.190 51 N C 1.922 177.388 175.510 -0.073 0.000 1.030 51 N CA 1.419 54.435 53.050 -0.057 0.000 0.849 51 N CB -0.200 38.253 38.487 -0.056 0.000 1.012 51 N HN 0.326 nan 8.380 nan 0.000 0.423 52 S N 0.163 115.819 115.700 -0.075 0.000 2.359 52 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 52 S C 2.053 176.572 174.600 -0.135 0.000 1.035 52 S CA 0.978 59.114 58.200 -0.107 0.000 1.018 52 S CB -0.356 62.787 63.200 -0.094 0.000 0.876 52 S HN 0.304 nan 8.310 nan 0.000 0.448 53 S N 1.177 116.837 115.700 -0.067 0.000 2.370 53 S HA -0.169 4.300 4.470 -0.001 0.000 0.226 53 S C 1.445 176.043 174.600 -0.004 0.000 1.033 53 S CA 1.492 59.691 58.200 -0.002 0.000 1.011 53 S CB -0.541 62.736 63.200 0.128 0.000 0.852 53 S HN 0.409 nan 8.310 nan 0.000 0.457 54 D N 1.175 121.564 120.400 -0.019 0.000 2.178 54 D HA 0.055 4.694 4.640 -0.001 0.000 0.202 54 D C 2.124 178.391 176.300 -0.055 0.000 0.974 54 D CA 1.180 55.167 54.000 -0.021 0.000 0.841 54 D CB -0.556 40.223 40.800 -0.034 0.000 0.953 54 D HN 0.489 nan 8.370 nan 0.000 0.478 55 A N 0.332 123.095 122.820 -0.095 0.000 1.968 55 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 55 A C 2.302 179.801 177.584 -0.142 0.000 1.169 55 A CA 0.656 52.627 52.037 -0.111 0.000 0.638 55 A CB -0.584 18.339 19.000 -0.129 0.000 0.812 55 A HN 0.179 nan 8.150 nan 0.000 0.446 56 L N -0.548 120.535 121.223 -0.234 0.000 2.056 56 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 56 L C 2.055 178.852 176.870 -0.122 0.000 1.078 56 L CA 1.229 55.847 54.840 -0.371 0.000 0.749 56 L CB -0.524 40.938 42.059 -0.995 0.000 0.901 56 L HN 0.263 nan 8.230 nan 0.000 0.433 57 D N 0.332 120.746 120.400 0.024 0.000 2.104 57 D HA -0.189 4.451 4.640 -0.001 0.000 0.194 57 D C 2.173 178.541 176.300 0.113 0.000 0.994 57 D CA 1.230 55.323 54.000 0.156 0.000 0.830 57 D CB -0.070 40.808 40.800 0.130 0.000 0.959 57 D HN 0.238 nan 8.370 nan 0.000 0.452 58 K N -0.018 120.403 120.400 0.036 0.000 2.020 58 K HA -0.165 4.155 4.320 -0.001 0.000 0.212 58 K C 2.164 178.798 176.600 0.057 0.000 1.050 58 K CA 0.779 57.086 56.287 0.033 0.000 0.929 58 K CB -0.233 32.260 32.500 -0.013 0.000 0.714 58 K HN 0.085 nan 8.250 nan 0.000 0.443 59 I N 1.311 121.882 120.570 0.002 0.000 2.353 59 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 59 I C 2.369 178.505 176.117 0.031 0.000 1.119 59 I CA 1.183 62.476 61.300 -0.012 0.000 1.417 59 I CB -0.187 37.767 38.000 -0.076 0.000 1.078 59 I HN 0.047 nan 8.210 nan 0.000 0.421 60 R N -0.856 119.681 120.500 0.062 0.000 2.083 60 R HA -0.276 4.063 4.340 -0.001 0.000 0.237 60 R C 2.468 178.825 176.300 0.095 0.000 1.137 60 R CA 2.172 58.327 56.100 0.091 0.000 0.951 60 R CB -0.768 29.628 30.300 0.160 0.000 0.851 60 R HN 0.429 nan 8.270 nan 0.000 0.434 61 Y N 1.417 121.729 120.300 0.021 0.000 2.097 61 Y HA -0.239 4.311 4.550 -0.001 0.000 0.282 61 Y C 2.122 178.025 175.900 0.005 0.000 1.152 61 Y CA 2.276 60.384 58.100 0.013 0.000 1.136 61 Y CB -0.013 38.454 38.460 0.012 0.000 0.975 61 Y HN 0.225 nan 8.280 nan 0.000 0.498 62 E N -0.789 119.533 120.200 0.204 0.000 2.110 62 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 62 E C 2.303 178.922 176.600 0.032 0.000 0.988 62 E CA 1.397 57.867 56.400 0.117 0.000 0.804 62 E CB -0.285 29.468 29.700 0.089 0.000 0.745 62 E HN 0.542 nan 8.360 nan 0.000 0.458 63 S N 0.750 116.459 115.700 0.015 0.000 2.419 63 S HA -0.133 4.337 4.470 -0.001 0.000 0.233 63 S C 1.974 176.555 174.600 -0.032 0.000 1.016 63 S CA 0.639 58.834 58.200 -0.009 0.000 0.974 63 S CB -0.230 62.966 63.200 -0.006 0.000 0.786 63 S HN 0.105 nan 8.310 nan 0.000 0.492 64 L N 1.249 122.432 121.223 -0.067 0.000 2.141 64 L HA 0.002 4.342 4.340 -0.001 0.000 0.209 64 L C 2.799 179.618 176.870 -0.085 0.000 1.094 64 L CA 1.653 56.433 54.840 -0.100 0.000 0.763 64 L CB -0.664 41.283 42.059 -0.187 0.000 0.908 64 L HN 0.355 nan 8.230 nan 0.000 0.437 65 T N -2.433 112.078 114.554 -0.071 0.000 3.009 65 T HA -0.017 4.333 4.350 -0.001 0.000 0.258 65 T C 0.406 175.095 174.700 -0.018 0.000 1.063 65 T CA 0.611 62.687 62.100 -0.040 0.000 1.139 65 T CB 0.050 68.906 68.868 -0.020 0.000 0.890 65 T HN 0.070 nan 8.240 nan 0.000 0.471 66 D N 0.984 121.378 120.400 -0.011 0.000 2.408 66 D HA 0.291 4.930 4.640 -0.001 0.000 0.261 66 D C -2.256 174.038 176.300 -0.009 0.000 1.190 66 D CA -2.470 51.526 54.000 -0.006 0.000 0.910 66 D CB 1.659 42.462 40.800 0.005 0.000 1.097 66 D HN -0.060 nan 8.370 nan 0.000 0.522 67 P HA -0.114 nan 4.420 nan 0.000 0.223 67 P C 1.230 178.524 177.300 -0.011 0.000 1.144 67 P CA 0.781 63.873 63.100 -0.013 0.000 0.783 67 P CB 0.118 31.810 31.700 -0.012 0.000 0.771 68 S N -0.831 114.864 115.700 -0.008 0.000 2.507 68 S HA -0.056 4.414 4.470 -0.001 0.000 0.235 68 S C 1.657 176.249 174.600 -0.014 0.000 0.988 68 S CA 0.620 58.815 58.200 -0.008 0.000 0.944 68 S CB -0.782 62.416 63.200 -0.004 0.000 0.762 68 S HN 0.174 nan 8.310 nan 0.000 0.526 69 K N 0.706 121.095 120.400 -0.017 0.000 2.362 69 K HA 0.188 4.508 4.320 -0.001 0.000 0.200 69 K C 1.179 177.754 176.600 -0.042 0.000 1.046 69 K CA 0.692 56.960 56.287 -0.032 0.000 0.952 69 K CB -0.260 32.221 32.500 -0.030 0.000 0.753 69 K HN 0.435 nan 8.250 nan 0.000 0.466 70 L N 0.578 121.784 121.223 -0.029 0.000 2.628 70 L HA 0.002 4.342 4.340 -0.001 0.000 0.229 70 L C 0.765 177.622 176.870 -0.022 0.000 1.137 70 L CA -0.104 54.719 54.840 -0.028 0.000 0.909 70 L CB 0.045 42.094 42.059 -0.017 0.000 1.137 70 L HN 0.033 nan 8.230 nan 0.000 0.470 71 D N 0.287 120.675 120.400 -0.020 0.000 2.182 71 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 71 D C 2.160 178.450 176.300 -0.016 0.000 0.986 71 D CA 1.661 55.653 54.000 -0.014 0.000 0.847 71 D CB 0.059 40.853 40.800 -0.011 0.000 0.942 71 D HN 0.330 nan 8.370 nan 0.000 0.467 72 S N -0.824 114.860 115.700 -0.027 0.000 2.607 72 S HA 0.335 4.805 4.470 -0.001 0.000 0.224 72 S C 1.003 175.586 174.600 -0.029 0.000 0.969 72 S CA 0.210 58.392 58.200 -0.030 0.000 0.927 72 S CB 0.365 63.538 63.200 -0.045 0.000 0.772 72 S HN 0.298 nan 8.310 nan 0.000 0.533 73 G N 0.319 109.104 108.800 -0.025 0.000 2.249 73 G HA2 0.169 4.129 3.960 -0.001 0.000 0.252 73 G HA3 0.169 4.129 3.960 -0.001 0.000 0.252 73 G C -0.318 174.572 174.900 -0.017 0.000 1.697 73 G CA -0.855 44.236 45.100 -0.016 0.000 0.916 73 G HN 0.056 nan 8.290 nan 0.000 0.725 74 K N -0.170 120.232 120.400 0.004 0.000 2.314 74 K HA 0.095 4.415 4.320 -0.001 0.000 0.198 74 K C 0.645 177.261 176.600 0.027 0.000 1.045 74 K CA 0.334 56.629 56.287 0.012 0.000 0.988 74 K CB 0.177 32.690 32.500 0.020 0.000 0.783 74 K HN 0.502 nan 8.250 nan 0.000 0.484 75 E N 1.600 121.827 120.200 0.045 0.000 2.366 75 E HA 0.037 4.387 4.350 -0.001 0.000 0.266 75 E C -0.441 176.157 176.600 -0.004 0.000 1.015 75 E CA 0.303 56.766 56.400 0.104 0.000 0.906 75 E CB 0.535 30.376 29.700 0.235 0.000 0.979 75 E HN 0.171 nan 8.360 nan 0.000 0.443 76 L N 5.081 126.332 121.223 0.048 0.000 2.295 76 L HA 0.391 4.730 4.340 -0.001 0.000 0.281 76 L C -0.211 176.689 176.870 0.050 0.000 1.018 76 L CA -0.669 54.136 54.840 -0.059 0.000 0.841 76 L CB 0.109 42.209 42.059 0.069 0.000 1.218 76 L HN 0.628 nan 8.230 nan 0.000 0.424 77 H N 1.846 120.902 119.070 -0.024 0.000 2.948 77 H HA 0.727 5.283 4.556 -0.001 0.000 0.315 77 H C -1.422 173.892 175.328 -0.024 0.000 1.360 77 H CA -0.962 55.106 56.048 0.033 0.000 1.125 77 H CB 1.455 31.258 29.762 0.069 0.000 1.844 77 H HN 0.300 nan 8.280 nan 0.000 0.529 78 I N 1.022 121.739 120.570 0.244 0.000 2.533 78 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 78 I C -0.941 175.278 176.117 0.170 0.000 1.056 78 I CA -0.512 60.868 61.300 0.133 0.000 1.057 78 I CB 1.957 39.992 38.000 0.059 0.000 1.240 78 I HN 0.588 nan 8.210 nan 0.000 0.423 79 N N 6.504 125.264 118.700 0.100 0.000 2.321 79 N HA 0.624 5.363 4.740 -0.001 0.000 0.299 79 N C -1.367 174.084 175.510 -0.099 0.000 1.048 79 N CA -0.771 52.282 53.050 0.006 0.000 0.836 79 N CB 2.199 40.592 38.487 -0.156 0.000 1.269 79 N HN 0.327 nan 8.380 nan 0.000 0.486 80 L N 3.369 124.550 121.223 -0.069 0.000 2.280 80 L HA 0.535 4.875 4.340 -0.001 0.000 0.287 80 L C -0.637 176.157 176.870 -0.127 0.000 1.023 80 L CA -0.494 54.305 54.840 -0.068 0.000 0.819 80 L CB 0.888 42.957 42.059 0.016 0.000 1.212 80 L HN 0.462 nan 8.230 nan 0.000 0.420 81 I N 5.684 126.144 120.570 -0.184 0.000 2.537 81 I HA 0.295 4.465 4.170 -0.001 0.000 0.276 81 I C -2.263 173.823 176.117 -0.051 0.000 1.063 81 I CA -1.668 59.517 61.300 -0.191 0.000 1.144 81 I CB 1.720 39.490 38.000 -0.383 0.000 1.252 81 I HN 0.340 nan 8.210 nan 0.000 0.480 82 P HA 0.177 nan 4.420 nan 0.000 0.282 82 P C -1.015 176.306 177.300 0.036 0.000 1.249 82 P CA -0.435 62.688 63.100 0.037 0.000 0.806 82 P CB 1.511 33.250 31.700 0.066 0.000 0.984 83 N N 2.547 121.261 118.700 0.023 0.000 2.609 83 N HA 0.109 4.849 4.740 -0.001 0.000 0.268 83 N C 0.596 176.120 175.510 0.025 0.000 1.106 83 N CA -0.334 52.731 53.050 0.025 0.000 0.823 83 N CB 0.978 39.472 38.487 0.012 0.000 1.263 83 N HN 0.179 nan 8.380 nan 0.000 0.533 84 K N 1.448 121.866 120.400 0.030 0.000 2.147 84 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 84 K C 1.260 177.876 176.600 0.026 0.000 1.049 84 K CA 1.493 57.796 56.287 0.027 0.000 0.936 84 K CB 0.353 32.868 32.500 0.025 0.000 0.722 84 K HN 0.539 nan 8.250 nan 0.000 0.446 85 Q N 0.484 120.300 119.800 0.027 0.000 2.079 85 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 85 Q C 1.136 177.155 176.000 0.032 0.000 0.974 85 Q CA 1.386 57.206 55.803 0.028 0.000 0.840 85 Q CB 0.193 28.948 28.738 0.028 0.000 0.898 85 Q HN 0.218 nan 8.270 nan 0.000 0.430 86 D N -0.341 120.078 120.400 0.032 0.000 2.349 86 D HA 0.016 4.656 4.640 -0.001 0.000 0.215 86 D C -0.212 176.114 176.300 0.043 0.000 1.016 86 D CA 0.133 54.157 54.000 0.040 0.000 0.870 86 D CB 0.106 40.925 40.800 0.032 0.000 0.917 86 D HN 0.051 nan 8.370 nan 0.000 0.524 87 R N 0.449 120.968 120.500 0.031 0.000 3.264 87 R HA -0.173 4.167 4.340 -0.001 0.000 0.251 87 R C -0.918 175.386 176.300 0.007 0.000 0.971 87 R CA 0.966 57.084 56.100 0.029 0.000 0.658 87 R CB -2.009 28.317 30.300 0.043 0.000 1.095 87 R HN 0.313 nan 8.270 nan 0.000 0.443 88 T N -1.884 112.656 114.554 -0.024 0.000 2.876 88 T HA 0.619 4.968 4.350 -0.001 0.000 0.289 88 T C -0.632 174.038 174.700 -0.051 0.000 1.014 88 T CA -1.128 60.916 62.100 -0.092 0.000 0.986 88 T CB 2.072 70.831 68.868 -0.182 0.000 1.021 88 T HN 0.156 nan 8.240 nan 0.000 0.458 89 L N 2.178 123.369 121.223 -0.055 0.000 2.325 89 L HA 0.702 5.041 4.340 -0.001 0.000 0.281 89 L C -0.560 176.285 176.870 -0.041 0.000 1.004 89 L CA -0.023 54.813 54.840 -0.008 0.000 0.823 89 L CB 1.884 43.987 42.059 0.074 0.000 1.236 89 L HN 0.931 nan 8.230 nan 0.000 0.415 90 T N 6.397 120.917 114.554 -0.056 0.000 2.779 90 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 90 T C -0.377 174.279 174.700 -0.074 0.000 0.987 90 T CA -0.033 62.023 62.100 -0.074 0.000 0.966 90 T CB 0.707 69.515 68.868 -0.100 0.000 0.933 90 T HN 0.355 nan 8.240 nan 0.000 0.442 91 I N 3.720 124.260 120.570 -0.049 0.000 2.339 91 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 91 I C -0.269 175.811 176.117 -0.061 0.000 0.994 91 I CA -0.537 60.732 61.300 -0.051 0.000 1.191 91 I CB 1.464 39.447 38.000 -0.027 0.000 1.343 91 I HN 0.297 nan 8.210 nan 0.000 0.458 92 V N 5.502 125.371 119.914 -0.076 0.000 2.459 92 V HA 0.576 4.696 4.120 -0.001 0.000 0.295 92 V C -0.614 175.446 176.094 -0.056 0.000 1.029 92 V CA -0.583 61.677 62.300 -0.067 0.000 0.874 92 V CB 1.737 33.517 31.823 -0.073 0.000 0.985 92 V HN 0.880 nan 8.190 nan 0.000 0.438 93 D N 1.251 121.595 120.400 -0.092 0.000 2.547 93 D HA 0.475 5.114 4.640 -0.001 0.000 0.231 93 D C 0.214 176.386 176.300 -0.213 0.000 1.099 93 D CA -0.432 53.474 54.000 -0.155 0.000 0.901 93 D CB 1.992 42.693 40.800 -0.165 0.000 1.478 93 D HN 0.499 nan 8.370 nan 0.000 0.471 94 T N -1.388 112.966 114.554 -0.334 0.000 3.260 94 T HA 0.499 4.848 4.350 -0.001 0.000 0.254 94 T C 0.937 175.490 174.700 -0.246 0.000 0.951 94 T CA -0.464 61.458 62.100 -0.296 0.000 0.918 94 T CB -0.380 68.248 68.868 -0.402 0.000 1.098 94 T HN 0.522 nan 8.240 nan 0.000 0.563 95 G N 0.905 109.569 108.800 -0.227 0.000 2.485 95 G HA2 0.418 4.378 3.960 -0.001 0.000 0.260 95 G HA3 0.418 4.378 3.960 -0.001 0.000 0.260 95 G C 0.803 175.607 174.900 -0.159 0.000 1.459 95 G CA -0.716 44.262 45.100 -0.204 0.000 1.060 95 G HN 0.434 nan 8.290 nan 0.000 0.546 96 I N -0.110 120.380 120.570 -0.134 0.000 2.830 96 I HA 0.164 4.334 4.170 -0.001 0.000 0.263 96 I C 1.466 177.503 176.117 -0.133 0.000 1.230 96 I CA 1.354 62.568 61.300 -0.143 0.000 1.480 96 I CB -0.591 37.358 38.000 -0.084 0.000 1.095 96 I HN 0.913 nan 8.210 nan 0.000 0.455 97 G N 1.148 109.908 108.800 -0.067 0.000 2.752 97 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.234 97 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.234 97 G C -0.441 174.528 174.900 0.114 0.000 1.367 97 G CA -0.075 45.025 45.100 0.000 0.000 0.879 97 G HN 0.279 nan 8.290 nan 0.000 0.563 98 M N 0.826 120.485 119.600 0.099 0.000 2.386 98 M HA 0.458 4.937 4.480 -0.001 0.000 0.293 98 M C 0.675 176.992 176.300 0.028 0.000 1.120 98 M CA -0.340 54.974 55.300 0.023 0.000 0.909 98 M CB 2.567 35.104 32.600 -0.105 0.000 1.661 98 M HN 1.075 nan 8.290 nan 0.000 0.452 99 T N -1.707 112.772 114.554 -0.124 0.000 2.766 99 T HA 0.215 4.565 4.350 -0.001 0.000 0.295 99 T C 0.976 175.565 174.700 -0.185 0.000 1.024 99 T CA -0.482 61.542 62.100 -0.127 0.000 1.018 99 T CB 1.225 69.938 68.868 -0.259 0.000 1.002 99 T HN 0.834 nan 8.240 nan 0.000 0.532 100 K N 0.381 120.610 120.400 -0.285 0.000 2.063 100 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 100 K C 2.453 178.864 176.600 -0.315 0.000 1.048 100 K CA 1.336 57.294 56.287 -0.548 0.000 0.928 100 K CB -0.822 31.294 32.500 -0.641 0.000 0.713 100 K HN 0.747 nan 8.250 nan 0.000 0.442 101 A N 1.391 124.083 122.820 -0.213 0.000 1.930 101 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 101 A C 1.624 179.107 177.584 -0.167 0.000 1.175 101 A CA 1.842 53.781 52.037 -0.164 0.000 0.627 101 A CB -0.464 18.464 19.000 -0.120 0.000 0.815 101 A HN 0.346 nan 8.150 nan 0.000 0.443 102 D N 0.285 120.575 120.400 -0.184 0.000 2.092 102 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 102 D C 1.966 178.134 176.300 -0.220 0.000 0.994 102 D CA 1.289 55.178 54.000 -0.184 0.000 0.828 102 D CB -0.454 40.236 40.800 -0.184 0.000 0.963 102 D HN 0.440 nan 8.370 nan 0.000 0.450 103 L N 0.212 121.288 121.223 -0.246 0.000 2.012 103 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 103 L C 2.524 179.247 176.870 -0.245 0.000 1.073 103 L CA 1.008 55.681 54.840 -0.277 0.000 0.748 103 L CB -0.274 41.680 42.059 -0.175 0.000 0.891 103 L HN 0.050 nan 8.230 nan 0.000 0.431 104 I N -1.408 119.025 120.570 -0.228 0.000 2.585 104 I HA -0.132 4.038 4.170 -0.001 0.000 0.254 104 I C 1.761 177.816 176.117 -0.105 0.000 1.129 104 I CA 1.043 62.200 61.300 -0.239 0.000 1.455 104 I CB 0.006 37.705 38.000 -0.501 0.000 1.111 104 I HN 0.231 nan 8.210 nan 0.000 0.433 105 N N -0.589 118.045 118.700 -0.110 0.000 2.672 105 N HA 0.039 4.778 4.740 -0.001 0.000 0.229 105 N C 1.495 176.981 175.510 -0.041 0.000 1.043 105 N CA 0.144 53.167 53.050 -0.046 0.000 0.932 105 N CB 0.243 38.701 38.487 -0.048 0.000 1.500 105 N HN -0.005 nan 8.380 nan 0.000 0.445 106 N N 0.836 119.491 118.700 -0.075 0.000 2.106 106 N HA -0.026 4.713 4.740 -0.001 0.000 0.188 106 N C 1.600 177.075 175.510 -0.057 0.000 1.029 106 N CA 0.877 53.888 53.050 -0.064 0.000 0.848 106 N CB -0.322 38.114 38.487 -0.086 0.000 1.007 106 N HN 0.214 nan 8.380 nan 0.000 0.423 107 L N 0.389 121.557 121.223 -0.091 0.000 2.093 107 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 107 L C 2.479 179.341 176.870 -0.014 0.000 1.085 107 L CA 1.224 56.011 54.840 -0.087 0.000 0.755 107 L CB -0.851 41.099 42.059 -0.181 0.000 0.904 107 L HN 0.199 nan 8.230 nan 0.000 0.435 108 G N -0.679 108.127 108.800 0.011 0.000 2.440 108 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 108 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 108 G C 1.586 176.531 174.900 0.075 0.000 1.154 108 G CA 1.357 46.516 45.100 0.098 0.000 0.767 108 G HN 0.273 nan 8.290 nan 0.000 0.552 109 T N 1.308 115.888 114.554 0.043 0.000 2.708 109 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 109 T C 2.398 177.117 174.700 0.031 0.000 1.037 109 T CA 1.126 63.247 62.100 0.035 0.000 1.146 109 T CB -0.181 68.698 68.868 0.018 0.000 0.865 109 T HN 0.249 nan 8.240 nan 0.000 0.435 110 I N 1.314 121.895 120.570 0.019 0.000 2.226 110 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 110 I C 2.741 178.881 176.117 0.039 0.000 1.100 110 I CA 1.085 62.395 61.300 0.017 0.000 1.374 110 I CB -0.366 37.633 38.000 -0.001 0.000 1.057 110 I HN 0.175 nan 8.210 nan 0.000 0.413 111 A N 0.315 123.170 122.820 0.058 0.000 2.172 111 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 111 A C 2.179 179.803 177.584 0.067 0.000 1.154 111 A CA 1.051 53.141 52.037 0.088 0.000 0.701 111 A CB -0.420 18.674 19.000 0.156 0.000 0.789 111 A HN 0.331 nan 8.150 nan 0.000 0.465 112 K N 0.485 120.916 120.400 0.053 0.000 2.009 112 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 112 K C 2.490 179.115 176.600 0.042 0.000 1.049 112 K CA 1.858 58.169 56.287 0.039 0.000 0.929 112 K CB -0.254 32.268 32.500 0.037 0.000 0.714 112 K HN 0.669 nan 8.250 nan 0.000 0.440 113 S N 0.304 116.034 115.700 0.050 0.000 2.368 113 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 113 S C 2.304 176.960 174.600 0.093 0.000 1.029 113 S CA 1.146 59.382 58.200 0.060 0.000 0.988 113 S CB -0.941 62.291 63.200 0.054 0.000 0.838 113 S HN 0.388 nan 8.310 nan 0.000 0.462 114 G N 1.447 110.315 108.800 0.112 0.000 2.418 114 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 114 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 114 G C 1.502 176.503 174.900 0.169 0.000 1.158 114 G CA 1.450 46.660 45.100 0.183 0.000 0.771 114 G HN 0.556 nan 8.290 nan 0.000 0.545 115 T N 0.363 114.976 114.554 0.099 0.000 2.720 115 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 115 T C 2.222 176.942 174.700 0.034 0.000 1.037 115 T CA 1.659 63.801 62.100 0.069 0.000 1.144 115 T CB -0.133 68.728 68.868 -0.012 0.000 0.864 115 T HN 0.440 nan 8.240 nan 0.000 0.444 116 K N 1.104 121.516 120.400 0.020 0.000 2.025 116 K HA 0.019 4.339 4.320 -0.001 0.000 0.207 116 K C 2.540 179.125 176.600 -0.025 0.000 1.049 116 K CA 1.168 57.448 56.287 -0.011 0.000 0.933 116 K CB -0.393 32.111 32.500 0.007 0.000 0.714 116 K HN 0.245 nan 8.250 nan 0.000 0.438 117 A N 0.787 123.630 122.820 0.038 0.000 1.908 117 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 117 A C 2.049 179.495 177.584 -0.228 0.000 1.181 117 A CA 1.597 53.674 52.037 0.067 0.000 0.627 117 A CB -0.921 18.274 19.000 0.324 0.000 0.818 117 A HN 0.539 nan 8.150 nan 0.000 0.445 118 F N 0.375 119.954 119.950 -0.618 0.000 2.075 118 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 118 F C 2.316 177.779 175.800 -0.563 0.000 1.113 118 F CA 1.919 59.275 58.000 -1.073 0.000 1.218 118 F CB -0.365 38.209 39.000 -0.711 0.000 0.984 118 F HN 0.104 nan 8.300 nan 0.000 0.472 119 M N 0.280 119.597 119.600 -0.471 0.000 2.108 119 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 119 M C 2.047 178.136 176.300 -0.352 0.000 1.066 119 M CA 1.697 56.728 55.300 -0.448 0.000 1.107 119 M CB -1.482 30.975 32.600 -0.238 0.000 1.356 119 M HN 0.296 nan 8.290 nan 0.000 0.406 120 E N 0.364 120.416 120.200 -0.248 0.000 2.047 120 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 120 E C 2.150 178.648 176.600 -0.171 0.000 0.987 120 E CA 1.232 57.536 56.400 -0.161 0.000 0.799 120 E CB -0.181 29.470 29.700 -0.082 0.000 0.752 120 E HN 0.520 nan 8.360 nan 0.000 0.449 121 A N 1.229 123.917 122.820 -0.221 0.000 1.940 121 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 121 A C 2.178 179.638 177.584 -0.208 0.000 1.176 121 A CA 1.123 53.068 52.037 -0.153 0.000 0.631 121 A CB -0.612 18.353 19.000 -0.058 0.000 0.814 121 A HN 0.139 nan 8.150 nan 0.000 0.446 122 L N -0.934 120.054 121.223 -0.392 0.000 2.141 122 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 122 L C 2.769 179.512 176.870 -0.213 0.000 1.094 122 L CA 0.803 55.428 54.840 -0.358 0.000 0.763 122 L CB -0.386 41.335 42.059 -0.564 0.000 0.908 122 L HN 0.323 nan 8.230 nan 0.000 0.437 123 Q N 0.054 119.738 119.800 -0.193 0.000 2.084 123 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 123 Q C 2.166 178.120 176.000 -0.077 0.000 0.978 123 Q CA 1.674 57.405 55.803 -0.120 0.000 0.844 123 Q CB -0.416 28.258 28.738 -0.107 0.000 0.898 123 Q HN 0.480 nan 8.270 nan 0.000 0.426 124 A N -0.871 121.908 122.820 -0.068 0.000 2.276 124 A HA 0.420 4.740 4.320 -0.001 0.000 0.212 124 A C 1.262 178.838 177.584 -0.014 0.000 1.230 124 A CA 0.941 52.960 52.037 -0.030 0.000 0.844 124 A CB -0.198 18.794 19.000 -0.013 0.000 0.860 124 A HN 0.411 nan 8.150 nan 0.000 0.486 125 G N -2.347 106.437 108.800 -0.026 0.000 2.211 125 G HA2 0.158 4.117 3.960 -0.001 0.000 0.201 125 G HA3 0.158 4.117 3.960 -0.001 0.000 0.201 125 G C 0.514 175.422 174.900 0.014 0.000 0.997 125 G CA 0.077 45.176 45.100 -0.001 0.000 0.652 125 G HN 1.422 nan 8.290 nan 0.000 0.500 126 A N 0.482 123.306 122.820 0.006 0.000 2.327 126 A HA 0.596 4.916 4.320 -0.001 0.000 0.255 126 A C 0.484 178.078 177.584 0.016 0.000 1.099 126 A CA 0.662 52.729 52.037 0.050 0.000 0.801 126 A CB 0.276 19.339 19.000 0.105 0.000 1.062 126 A HN 0.859 nan 8.150 nan 0.000 0.496 127 D N -1.206 119.235 120.400 0.070 0.000 2.450 127 D HA 0.339 4.978 4.640 -0.001 0.000 0.238 127 D C 0.652 176.969 176.300 0.029 0.000 1.020 127 D CA -0.602 53.417 54.000 0.031 0.000 1.010 127 D CB 1.055 41.924 40.800 0.115 0.000 1.342 127 D HN 0.293 nan 8.370 nan 0.000 0.530 128 I N 0.531 120.966 120.570 -0.225 0.000 2.423 128 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 128 I C 2.418 178.485 176.117 -0.083 0.000 1.151 128 I CA 1.563 62.718 61.300 -0.241 0.000 1.421 128 I CB -0.266 37.228 38.000 -0.843 0.000 1.079 128 I HN 0.447 nan 8.210 nan 0.000 0.431 129 S N 0.329 116.026 115.700 -0.005 0.000 2.507 129 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 129 S C 1.731 176.379 174.600 0.080 0.000 0.988 129 S CA 0.765 59.027 58.200 0.103 0.000 0.944 129 S CB -0.385 62.931 63.200 0.192 0.000 0.762 129 S HN 0.451 nan 8.310 nan 0.000 0.526 130 M N 0.598 120.294 119.600 0.160 0.000 2.495 130 M HA 0.374 4.854 4.480 -0.001 0.000 0.237 130 M C 1.683 178.117 176.300 0.223 0.000 1.131 130 M CA 0.074 55.507 55.300 0.222 0.000 1.032 130 M CB -0.245 32.572 32.600 0.361 0.000 1.513 130 M HN 0.355 nan 8.290 nan 0.000 0.488 131 I N 0.406 120.945 120.570 -0.051 0.000 2.248 131 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 131 I C 2.064 178.050 176.117 -0.220 0.000 1.107 131 I CA 1.659 62.598 61.300 -0.601 0.000 1.373 131 I CB -0.116 37.439 38.000 -0.741 0.000 1.055 131 I HN 0.364 nan 8.210 nan 0.000 0.418 132 G N -0.301 108.433 108.800 -0.111 0.000 2.509 132 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 132 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 132 G C 1.373 176.219 174.900 -0.089 0.000 1.124 132 G CA 0.260 45.310 45.100 -0.084 0.000 0.776 132 G HN 0.556 nan 8.290 nan 0.000 0.547 133 Q N -0.744 118.983 119.800 -0.122 0.000 2.488 133 Q HA 0.078 4.417 4.340 -0.001 0.000 0.211 133 Q C 0.905 176.556 176.000 -0.581 0.000 0.967 133 Q CA 0.457 56.052 55.803 -0.345 0.000 0.926 133 Q CB -0.018 28.455 28.738 -0.443 0.000 0.992 133 Q HN 0.635 nan 8.270 nan 0.000 0.506 134 F N -0.915 118.988 119.950 -0.079 0.000 2.661 134 F HA 0.334 4.860 4.527 -0.001 0.000 0.306 134 F C 1.356 177.127 175.800 -0.049 0.000 1.094 134 F CA 0.150 58.124 58.000 -0.043 0.000 1.254 134 F CB 0.947 39.940 39.000 -0.012 0.000 1.040 134 F HN 0.064 nan 8.300 nan 0.000 0.562 135 G N 0.935 109.756 108.800 0.035 0.000 2.148 135 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 135 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 135 G C 0.523 175.455 174.900 0.054 0.000 0.981 135 G CA 0.538 45.652 45.100 0.024 0.000 0.670 135 G HN 0.643 nan 8.290 nan 0.000 0.528 136 V N -2.650 117.297 119.914 0.055 0.000 2.915 136 V HA 0.720 4.839 4.120 -0.001 0.000 0.364 136 V C 1.725 177.876 176.094 0.095 0.000 1.354 136 V CA 0.952 63.339 62.300 0.145 0.000 1.213 136 V CB 0.135 32.068 31.823 0.184 0.000 1.268 136 V HN 0.792 nan 8.190 nan 0.000 0.557 137 G N 0.484 109.279 108.800 -0.008 0.000 2.509 137 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 137 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 137 G C 1.072 175.944 174.900 -0.048 0.000 1.124 137 G CA 1.030 46.095 45.100 -0.060 0.000 0.776 137 G HN 0.649 nan 8.290 nan 0.000 0.547 138 F N 1.088 120.927 119.950 -0.187 0.000 2.120 138 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 138 F C 2.115 177.759 175.800 -0.261 0.000 1.095 138 F CA 1.114 58.927 58.000 -0.312 0.000 1.249 138 F CB -0.227 38.443 39.000 -0.551 0.000 0.995 138 F HN 0.216 nan 8.300 nan 0.000 0.480 139 Y N 0.633 120.816 120.300 -0.196 0.000 2.571 139 Y HA -0.091 4.458 4.550 -0.001 0.000 0.294 139 Y C 2.804 178.628 175.900 -0.127 0.000 1.141 139 Y CA 0.934 58.926 58.100 -0.181 0.000 1.308 139 Y CB -1.133 37.322 38.460 -0.008 0.000 1.002 139 Y HN 0.255 nan 8.280 nan 0.000 0.551 140 S N -0.406 115.256 115.700 -0.063 0.000 2.500 140 S HA -0.164 4.306 4.470 -0.001 0.000 0.239 140 S C 2.209 176.752 174.600 -0.096 0.000 0.989 140 S CA 0.584 58.765 58.200 -0.033 0.000 0.951 140 S CB -0.523 62.663 63.200 -0.024 0.000 0.759 140 S HN 0.374 nan 8.310 nan 0.000 0.523 141 A N 0.856 123.492 122.820 -0.307 0.000 1.978 141 A HA -0.026 4.293 4.320 -0.001 0.000 0.220 141 A C 1.759 179.036 177.584 -0.512 0.000 1.170 141 A CA 1.274 53.034 52.037 -0.462 0.000 0.636 141 A CB -1.102 17.424 19.000 -0.790 0.000 0.810 141 A HN 0.667 nan 8.150 nan 0.000 0.448 142 Y N -0.077 120.103 120.300 -0.199 0.000 2.632 142 Y HA 0.070 4.620 4.550 -0.001 0.000 0.301 142 Y C 1.831 177.685 175.900 -0.077 0.000 1.172 142 Y CA 0.420 58.460 58.100 -0.099 0.000 1.328 142 Y CB -0.423 38.015 38.460 -0.036 0.000 1.016 142 Y HN 0.215 nan 8.280 nan 0.000 0.529 143 L N -0.787 120.429 121.223 -0.011 0.000 2.141 143 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 143 L C 1.965 178.770 176.870 -0.108 0.000 1.094 143 L CA 1.286 56.119 54.840 -0.011 0.000 0.763 143 L CB -0.344 41.735 42.059 0.034 0.000 0.908 143 L HN 0.283 nan 8.230 nan 0.000 0.437 144 V N -5.125 114.609 119.914 -0.300 0.000 3.612 144 V HA 0.483 4.602 4.120 -0.001 0.000 0.268 144 V C 0.694 176.636 176.094 -0.254 0.000 1.365 144 V CA 0.013 62.099 62.300 -0.356 0.000 1.044 144 V CB 0.065 31.395 31.823 -0.821 0.000 0.820 144 V HN 0.098 nan 8.190 nan 0.000 0.444 145 A N 1.461 124.126 122.820 -0.258 0.000 2.318 145 A HA 0.676 4.995 4.320 -0.001 0.000 0.324 145 A C 0.847 178.416 177.584 -0.026 0.000 1.170 145 A CA 0.062 51.994 52.037 -0.175 0.000 0.810 145 A CB 1.089 19.918 19.000 -0.286 0.000 1.198 145 A HN 0.536 nan 8.150 nan 0.000 0.484 146 E N 1.595 121.826 120.200 0.053 0.000 2.371 146 E HA 0.070 4.419 4.350 -0.001 0.000 0.194 146 E C 0.408 177.117 176.600 0.182 0.000 1.012 146 E CA 0.634 57.108 56.400 0.123 0.000 0.860 146 E CB 0.194 29.945 29.700 0.086 0.000 0.811 146 E HN 0.487 nan 8.360 nan 0.000 0.502 147 K N 0.454 120.946 120.400 0.152 0.000 2.542 147 K HA 0.395 4.714 4.320 -0.001 0.000 0.259 147 K C -2.035 174.717 176.600 0.253 0.000 0.932 147 K CA -0.682 55.721 56.287 0.192 0.000 0.820 147 K CB 2.669 35.165 32.500 -0.006 0.000 1.345 147 K HN -0.039 nan 8.250 nan 0.000 0.432 148 V N 2.339 122.448 119.914 0.325 0.000 2.638 148 V HA 0.445 4.564 4.120 -0.001 0.000 0.306 148 V C -0.792 175.613 176.094 0.519 0.000 1.052 148 V CA -0.679 61.845 62.300 0.374 0.000 0.885 148 V CB 2.044 34.058 31.823 0.317 0.000 0.999 148 V HN 0.872 nan 8.190 nan 0.000 0.424 149 T N 4.036 118.870 114.554 0.467 0.000 2.797 149 T HA 0.655 5.005 4.350 -0.001 0.000 0.279 149 T C -0.529 174.385 174.700 0.357 0.000 0.991 149 T CA -0.430 61.929 62.100 0.431 0.000 0.979 149 T CB 1.693 70.800 68.868 0.398 0.000 0.943 149 T HN 0.368 nan 8.240 nan 0.000 0.444 150 V N 5.017 125.163 119.914 0.388 0.000 2.444 150 V HA 0.468 4.588 4.120 -0.001 0.000 0.294 150 V C -0.527 175.670 176.094 0.171 0.000 1.022 150 V CA -0.951 61.463 62.300 0.190 0.000 0.850 150 V CB 1.422 33.246 31.823 0.003 0.000 0.992 150 V HN 0.724 nan 8.190 nan 0.000 0.426 151 I N 3.548 124.181 120.570 0.105 0.000 2.460 151 I HA 0.713 4.883 4.170 -0.001 0.000 0.298 151 I C 0.203 176.352 176.117 0.054 0.000 0.989 151 I CA -0.042 61.316 61.300 0.097 0.000 1.173 151 I CB 1.603 39.645 38.000 0.071 0.000 1.338 151 I HN 0.685 nan 8.210 nan 0.000 0.456 152 T N 4.555 119.152 114.554 0.072 0.000 2.885 152 T HA 0.546 4.896 4.350 -0.001 0.000 0.322 152 T C -1.461 173.288 174.700 0.081 0.000 1.387 152 T CA -0.668 61.461 62.100 0.047 0.000 1.041 152 T CB 1.776 70.658 68.868 0.024 0.000 1.287 152 T HN 0.648 nan 8.240 nan 0.000 0.491 153 K N 2.325 122.759 120.400 0.056 0.000 2.615 153 K HA 0.527 4.846 4.320 -0.001 0.000 0.249 153 K C -1.759 174.881 176.600 0.068 0.000 0.977 153 K CA -0.621 55.703 56.287 0.062 0.000 0.833 153 K CB 1.000 33.507 32.500 0.011 0.000 1.208 153 K HN 0.761 nan 8.250 nan 0.000 0.443 154 H N 2.714 121.797 119.070 0.022 0.000 2.499 154 H HA 0.419 4.975 4.556 -0.001 0.000 0.340 154 H C 0.561 175.895 175.328 0.009 0.000 1.148 154 H CA -0.467 55.585 56.048 0.007 0.000 1.215 154 H CB 1.310 31.080 29.762 0.013 0.000 1.529 154 H HN 0.676 nan 8.280 nan 0.000 0.510 155 N N 1.947 120.500 118.700 -0.245 0.000 2.149 155 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 155 N C 0.151 175.743 175.510 0.138 0.000 1.019 155 N CA 1.239 54.256 53.050 -0.056 0.000 0.857 155 N CB 0.058 38.468 38.487 -0.128 0.000 0.997 155 N HN 0.665 nan 8.380 nan 0.000 0.426 156 D N -0.091 120.571 120.400 0.437 0.000 2.319 156 D HA 0.074 4.714 4.640 -0.001 0.000 0.230 156 D C -0.060 176.334 176.300 0.158 0.000 1.094 156 D CA 0.428 54.580 54.000 0.253 0.000 0.856 156 D CB 0.312 41.235 40.800 0.204 0.000 0.915 156 D HN 0.198 nan 8.370 nan 0.000 0.517 157 D N -0.538 119.968 120.400 0.177 0.000 2.759 157 D HA 0.134 4.773 4.640 -0.001 0.000 0.321 157 D C -0.437 175.931 176.300 0.114 0.000 1.267 157 D CA -0.405 53.690 54.000 0.158 0.000 0.933 157 D CB 1.505 42.429 40.800 0.206 0.000 1.431 157 D HN -0.345 nan 8.370 nan 0.000 0.504 158 E N 0.129 120.362 120.200 0.054 0.000 2.359 158 E HA 0.195 4.545 4.350 -0.001 0.000 0.255 158 E C -0.246 176.185 176.600 -0.282 0.000 1.191 158 E CA -0.447 55.856 56.400 -0.161 0.000 0.952 158 E CB 0.201 29.708 29.700 -0.321 0.000 1.152 158 E HN 0.346 nan 8.360 nan 0.000 0.496 159 Q N 0.348 119.966 119.800 -0.303 0.000 2.286 159 Q HA 0.228 4.567 4.340 -0.001 0.000 0.257 159 Q C -1.412 174.341 176.000 -0.411 0.000 0.941 159 Q CA -0.020 55.648 55.803 -0.227 0.000 0.912 159 Q CB 0.310 28.986 28.738 -0.105 0.000 1.192 159 Q HN 0.340 nan 8.270 nan 0.000 0.410 160 Y N 0.936 121.268 120.300 0.053 0.000 2.536 160 Y HA 0.676 5.226 4.550 -0.001 0.000 0.347 160 Y C -0.315 175.643 175.900 0.097 0.000 1.000 160 Y CA -1.084 57.062 58.100 0.076 0.000 1.051 160 Y CB 2.159 40.669 38.460 0.084 0.000 1.259 160 Y HN 0.666 nan 8.280 nan 0.000 0.468 161 A N 1.899 124.904 122.820 0.308 0.000 2.287 161 A HA 0.533 4.852 4.320 -0.001 0.000 0.317 161 A C -1.731 176.049 177.584 0.326 0.000 1.220 161 A CA -0.529 51.667 52.037 0.266 0.000 0.835 161 A CB 0.232 19.344 19.000 0.187 0.000 1.180 161 A HN 0.851 nan 8.150 nan 0.000 0.500 162 W N 2.016 123.388 121.300 0.120 0.000 2.570 162 W HA 0.677 5.336 4.660 -0.001 0.000 0.337 162 W C -0.274 176.335 176.519 0.150 0.000 1.067 162 W CA -0.259 57.156 57.345 0.117 0.000 1.229 162 W CB 1.102 30.564 29.460 0.003 0.000 1.355 162 W HN 0.752 nan 8.180 nan 0.000 0.555 163 E N 3.132 123.200 120.200 -0.220 0.000 2.375 163 E HA 0.476 4.826 4.350 -0.001 0.000 0.280 163 E C -1.852 174.389 176.600 -0.599 0.000 0.972 163 E CA -0.630 55.652 56.400 -0.197 0.000 0.782 163 E CB 2.101 31.790 29.700 -0.019 0.000 1.229 163 E HN 0.252 nan 8.360 nan 0.000 0.439 164 S N 1.406 116.965 115.700 -0.236 0.000 2.563 164 S HA 0.312 4.781 4.470 -0.001 0.000 0.279 164 S C -1.052 173.721 174.600 0.288 0.000 1.155 164 S CA -0.539 57.662 58.200 0.002 0.000 0.928 164 S CB 1.503 64.794 63.200 0.152 0.000 1.107 164 S HN 0.347 nan 8.310 nan 0.000 0.462 165 S N 3.007 118.829 115.700 0.204 0.000 2.552 165 S HA 0.635 5.105 4.470 -0.001 0.000 0.246 165 S C 0.829 175.533 174.600 0.173 0.000 1.019 165 S CA 0.221 58.566 58.200 0.241 0.000 1.045 165 S CB -0.285 62.987 63.200 0.120 0.000 0.784 165 S HN 1.585 nan 8.310 nan 0.000 0.453 166 A N 1.201 124.106 122.820 0.141 0.000 5.691 166 A HA 0.137 4.457 4.320 -0.001 0.000 0.271 166 A C 1.378 179.032 177.584 0.117 0.000 2.133 166 A CA 0.410 52.461 52.037 0.024 0.000 0.713 166 A CB -1.844 17.037 19.000 -0.198 0.000 1.115 166 A HN 1.804 nan 8.150 nan 0.000 0.356 167 G N -1.880 106.957 108.800 0.061 0.000 2.166 167 G HA2 0.331 4.290 3.960 -0.001 0.000 0.260 167 G HA3 0.331 4.290 3.960 -0.001 0.000 0.260 167 G C 1.394 176.358 174.900 0.106 0.000 0.986 167 G CA 1.107 46.246 45.100 0.066 0.000 0.683 167 G HN 3.194 nan 8.290 nan 0.000 0.527 168 G N -2.133 106.791 108.800 0.208 0.000 2.175 168 G HA2 0.192 4.152 3.960 -0.001 0.000 0.244 168 G HA3 0.192 4.152 3.960 -0.001 0.000 0.244 168 G C 0.551 175.636 174.900 0.308 0.000 0.982 168 G CA 1.396 46.668 45.100 0.287 0.000 0.641 168 G HN 2.584 nan 8.290 nan 0.000 0.527 169 S N -0.644 115.182 115.700 0.209 0.000 2.627 169 S HA 0.932 5.402 4.470 -0.001 0.000 0.283 169 S C -0.661 173.823 174.600 -0.193 0.000 1.127 169 S CA -0.251 57.882 58.200 -0.111 0.000 0.863 169 S CB 2.676 65.791 63.200 -0.142 0.000 1.121 169 S HN 1.733 nan 8.310 nan 0.000 0.479 170 F N -1.074 118.581 119.950 -0.493 0.000 2.643 170 F HA 0.904 5.431 4.527 -0.001 0.000 0.314 170 F C -0.592 175.015 175.800 -0.321 0.000 1.096 170 F CA -0.580 57.074 58.000 -0.576 0.000 0.953 170 F CB 1.336 39.731 39.000 -1.008 0.000 1.345 170 F HN 0.857 nan 8.300 nan 0.000 0.468 171 T N -0.488 113.979 114.554 -0.144 0.000 2.916 171 T HA 0.842 5.191 4.350 -0.001 0.000 0.292 171 T C -1.467 173.315 174.700 0.136 0.000 1.055 171 T CA -0.793 61.299 62.100 -0.012 0.000 1.009 171 T CB 1.648 70.477 68.868 -0.064 0.000 1.118 171 T HN 0.797 nan 8.240 nan 0.000 0.497 172 V N 2.249 122.336 119.914 0.289 0.000 2.789 172 V HA 0.818 4.938 4.120 -0.001 0.000 0.311 172 V C -0.278 175.966 176.094 0.250 0.000 1.073 172 V CA -1.093 61.383 62.300 0.293 0.000 0.921 172 V CB 1.882 33.891 31.823 0.310 0.000 1.009 172 V HN 1.216 nan 8.190 nan 0.000 0.426 173 R N 0.615 121.271 120.500 0.261 0.000 2.799 173 R HA 0.678 5.018 4.340 -0.001 0.000 0.270 173 R C -0.549 175.943 176.300 0.320 0.000 1.010 173 R CA -0.693 55.550 56.100 0.239 0.000 0.916 173 R CB 1.640 32.025 30.300 0.141 0.000 1.228 173 R HN 0.653 nan 8.270 nan 0.000 0.469 174 T N -1.041 113.646 114.554 0.222 0.000 2.940 174 T HA 0.070 4.419 4.350 -0.001 0.000 0.309 174 T C -0.204 174.506 174.700 0.016 0.000 1.056 174 T CA -0.332 61.779 62.100 0.019 0.000 1.137 174 T CB 0.736 69.567 68.868 -0.060 0.000 0.976 174 T HN 0.589 nan 8.240 nan 0.000 0.547 175 D N 1.198 121.572 120.400 -0.043 0.000 2.303 175 D HA 0.352 4.991 4.640 -0.001 0.000 0.236 175 D C 0.934 177.218 176.300 -0.027 0.000 1.068 175 D CA -0.574 53.427 54.000 0.001 0.000 0.830 175 D CB 1.214 42.028 40.800 0.024 0.000 1.109 175 D HN 0.705 nan 8.370 nan 0.000 0.496 176 T N 0.616 115.166 114.554 -0.006 0.000 3.174 176 T HA 0.394 4.744 4.350 -0.001 0.000 0.269 176 T C 1.064 175.764 174.700 0.001 0.000 1.017 176 T CA -0.339 61.754 62.100 -0.011 0.000 0.899 176 T CB 0.030 68.894 68.868 -0.007 0.000 1.077 176 T HN 0.281 nan 8.240 nan 0.000 0.552 177 G N 1.777 110.583 108.800 0.010 0.000 2.647 177 G HA2 0.264 4.223 3.960 -0.001 0.000 0.271 177 G HA3 0.264 4.223 3.960 -0.001 0.000 0.271 177 G C -0.056 174.851 174.900 0.010 0.000 1.300 177 G CA -0.698 44.412 45.100 0.017 0.000 0.997 177 G HN 0.766 nan 8.290 nan 0.000 0.533 178 E N 0.462 120.671 120.200 0.015 0.000 2.558 178 E HA 0.063 4.413 4.350 -0.001 0.000 0.255 178 E C -2.176 174.429 176.600 0.008 0.000 0.968 178 E CA -1.004 55.404 56.400 0.013 0.000 0.939 178 E CB 0.108 29.819 29.700 0.018 0.000 0.921 178 E HN 0.029 nan 8.360 nan 0.000 0.477 179 P HA -0.039 nan 4.420 nan 0.000 0.271 179 P C 0.030 177.330 177.300 0.001 0.000 1.218 179 P CA 0.146 63.244 63.100 -0.003 0.000 0.780 179 P CB 0.518 32.215 31.700 -0.005 0.000 0.901 180 M N 0.138 119.736 119.600 -0.004 0.000 2.306 180 M HA 0.352 4.832 4.480 -0.001 0.000 0.292 180 M C 1.029 177.322 176.300 -0.011 0.000 1.018 180 M CA 0.610 55.908 55.300 -0.003 0.000 1.007 180 M CB 0.295 32.892 32.600 -0.005 0.000 1.510 180 M HN 0.493 nan 8.290 nan 0.000 0.537 181 G N 2.386 111.178 108.800 -0.014 0.000 4.526 181 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 181 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 181 G C 0.175 175.055 174.900 -0.034 0.000 1.428 181 G CA 0.339 45.428 45.100 -0.019 0.000 0.928 181 G HN 0.703 nan 8.290 nan 0.000 0.639 182 R N -0.015 120.456 120.500 -0.048 0.000 2.979 182 R HA 0.541 4.881 4.340 -0.001 0.000 0.245 182 R C -0.043 176.206 176.300 -0.086 0.000 1.104 182 R CA 0.730 56.787 56.100 -0.071 0.000 1.056 182 R CB 0.519 30.761 30.300 -0.097 0.000 1.265 182 R HN 2.361 nan 8.270 nan 0.000 0.470 183 G N 1.017 109.769 108.800 -0.080 0.000 2.278 183 G HA2 0.080 4.040 3.960 -0.001 0.000 0.265 183 G HA3 0.080 4.040 3.960 -0.001 0.000 0.265 183 G C -1.541 173.318 174.900 -0.068 0.000 1.329 183 G CA -0.336 44.707 45.100 -0.094 0.000 1.017 183 G HN 0.563 nan 8.290 nan 0.000 0.472 184 T N 0.456 114.961 114.554 -0.082 0.000 2.952 184 T HA 0.629 4.978 4.350 -0.001 0.000 0.305 184 T C -0.848 173.815 174.700 -0.062 0.000 1.064 184 T CA -0.604 61.454 62.100 -0.069 0.000 1.008 184 T CB 1.996 70.805 68.868 -0.099 0.000 1.078 184 T HN 0.678 nan 8.240 nan 0.000 0.459 185 K N 2.885 123.262 120.400 -0.037 0.000 2.450 185 K HA 0.620 4.940 4.320 -0.001 0.000 0.257 185 K C -1.404 175.192 176.600 -0.007 0.000 0.953 185 K CA -0.578 55.692 56.287 -0.028 0.000 0.844 185 K CB 1.129 33.619 32.500 -0.017 0.000 1.103 185 K HN 0.382 nan 8.250 nan 0.000 0.429 186 V N 6.531 126.439 119.914 -0.010 0.000 2.370 186 V HA 0.390 4.509 4.120 -0.001 0.000 0.283 186 V C -0.004 176.096 176.094 0.009 0.000 1.023 186 V CA -0.701 61.615 62.300 0.026 0.000 0.857 186 V CB 1.192 33.041 31.823 0.044 0.000 0.985 186 V HN 0.682 nan 8.190 nan 0.000 0.443 187 I N 6.229 126.812 120.570 0.021 0.000 2.330 187 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 187 I C -0.393 175.654 176.117 -0.116 0.000 1.025 187 I CA -0.288 60.965 61.300 -0.079 0.000 1.197 187 I CB 1.196 39.135 38.000 -0.101 0.000 1.358 187 I HN 0.372 nan 8.210 nan 0.000 0.467 188 L N 6.859 127.995 121.223 -0.146 0.000 2.268 188 L HA 0.279 4.619 4.340 -0.001 0.000 0.289 188 L C -0.374 176.381 176.870 -0.193 0.000 1.064 188 L CA -0.627 54.131 54.840 -0.136 0.000 0.824 188 L CB -0.079 41.897 42.059 -0.139 0.000 1.202 188 L HN 0.535 nan 8.230 nan 0.000 0.433 189 H N 4.058 123.109 119.070 -0.031 0.000 3.004 189 H HA 0.285 4.841 4.556 -0.001 0.000 0.267 189 H C -0.136 175.172 175.328 -0.035 0.000 1.165 189 H CA -0.266 55.776 56.048 -0.010 0.000 1.450 189 H CB 0.156 29.929 29.762 0.019 0.000 1.488 189 H HN 0.412 nan 8.280 nan 0.000 0.478 190 L N 2.901 124.143 121.223 0.033 0.000 2.426 190 L HA 0.145 4.484 4.340 -0.001 0.000 0.271 190 L C 0.721 177.606 176.870 0.025 0.000 1.169 190 L CA -0.369 54.467 54.840 -0.007 0.000 0.836 190 L CB 0.548 42.604 42.059 -0.005 0.000 1.112 190 L HN 0.523 nan 8.230 nan 0.000 0.465 191 K N 1.755 122.161 120.400 0.010 0.000 2.380 191 K HA -0.029 4.290 4.320 -0.001 0.000 0.267 191 K C 0.775 177.394 176.600 0.032 0.000 0.990 191 K CA -0.262 56.042 56.287 0.029 0.000 0.946 191 K CB 0.661 33.177 32.500 0.027 0.000 0.937 191 K HN 0.452 nan 8.250 nan 0.000 0.491 192 E N 1.324 121.544 120.200 0.033 0.000 2.147 192 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 192 E C 0.881 177.496 176.600 0.023 0.000 1.005 192 E CA 1.868 58.285 56.400 0.029 0.000 0.810 192 E CB -0.061 29.655 29.700 0.028 0.000 0.736 192 E HN 0.594 nan 8.360 nan 0.000 0.460 193 D N -0.680 119.736 120.400 0.027 0.000 2.325 193 D HA -0.052 4.588 4.640 -0.001 0.000 0.225 193 D C 0.430 176.743 176.300 0.021 0.000 1.096 193 D CA 0.147 54.160 54.000 0.022 0.000 0.844 193 D CB 0.149 40.966 40.800 0.029 0.000 0.925 193 D HN 0.064 nan 8.370 nan 0.000 0.513 194 Q N 0.253 120.074 119.800 0.034 0.000 2.157 194 Q HA 0.086 4.426 4.340 -0.001 0.000 0.229 194 Q C 1.051 177.080 176.000 0.049 0.000 0.827 194 Q CA 0.180 56.027 55.803 0.073 0.000 1.055 194 Q CB 0.600 29.419 28.738 0.135 0.000 1.157 194 Q HN 0.433 nan 8.270 nan 0.000 0.482 195 T N -2.365 112.186 114.554 -0.005 0.000 3.163 195 T HA -0.108 4.242 4.350 -0.001 0.000 0.260 195 T C 1.424 176.085 174.700 -0.065 0.000 1.156 195 T CA 0.843 62.939 62.100 -0.006 0.000 1.072 195 T CB -0.034 68.832 68.868 -0.003 0.000 0.937 195 T HN 0.497 nan 8.240 nan 0.000 0.528 196 E N 0.201 120.279 120.200 -0.203 0.000 2.265 196 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 196 E C 0.801 177.212 176.600 -0.314 0.000 0.996 196 E CA 0.805 57.016 56.400 -0.314 0.000 0.832 196 E CB -0.604 28.805 29.700 -0.486 0.000 0.756 196 E HN 0.661 nan 8.360 nan 0.000 0.491 197 Y N 0.663 121.003 120.300 0.066 0.000 2.471 197 Y HA 0.217 4.766 4.550 -0.001 0.000 0.286 197 Y C 1.550 177.502 175.900 0.086 0.000 1.188 197 Y CA 0.226 58.397 58.100 0.118 0.000 1.286 197 Y CB 0.198 38.787 38.460 0.214 0.000 1.072 197 Y HN 0.040 nan 8.280 nan 0.000 0.517 198 L N -0.606 120.690 121.223 0.122 0.000 2.585 198 L HA 0.147 4.486 4.340 -0.001 0.000 0.226 198 L C 0.279 177.183 176.870 0.058 0.000 1.113 198 L CA 0.223 55.114 54.840 0.086 0.000 0.876 198 L CB 0.122 42.213 42.059 0.054 0.000 1.072 198 L HN 0.068 nan 8.230 nan 0.000 0.468 199 E N 0.703 120.925 120.200 0.036 0.000 2.283 199 E HA 0.001 4.351 4.350 -0.001 0.000 0.278 199 E C 0.513 177.135 176.600 0.035 0.000 1.027 199 E CA -0.167 56.244 56.400 0.019 0.000 0.843 199 E CB 1.662 31.353 29.700 -0.015 0.000 1.062 199 E HN 0.101 nan 8.360 nan 0.000 0.401 200 E N 4.095 124.315 120.200 0.032 0.000 2.077 200 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 200 E C 1.854 178.473 176.600 0.031 0.000 0.989 200 E CA 1.263 57.686 56.400 0.038 0.000 0.800 200 E CB 0.171 29.890 29.700 0.032 0.000 0.746 200 E HN 0.500 nan 8.360 nan 0.000 0.452 201 R N 0.081 120.592 120.500 0.017 0.000 2.115 201 R HA -0.080 4.260 4.340 -0.001 0.000 0.226 201 R C 2.330 178.638 176.300 0.014 0.000 1.100 201 R CA 1.188 57.294 56.100 0.010 0.000 0.980 201 R CB -0.393 29.907 30.300 0.000 0.000 0.875 201 R HN -0.037 nan 8.270 nan 0.000 0.445 202 R N 1.659 122.169 120.500 0.016 0.000 2.066 202 R HA 0.044 4.384 4.340 -0.001 0.000 0.232 202 R C 2.153 178.501 176.300 0.081 0.000 1.131 202 R CA 1.531 57.648 56.100 0.028 0.000 0.955 202 R CB -0.542 29.746 30.300 -0.021 0.000 0.851 202 R HN 0.333 nan 8.270 nan 0.000 0.432 203 I N 0.579 121.205 120.570 0.093 0.000 2.208 203 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 203 I C 2.186 178.334 176.117 0.051 0.000 1.097 203 I CA 1.584 62.942 61.300 0.097 0.000 1.363 203 I CB -0.276 37.782 38.000 0.097 0.000 1.051 203 I HN 0.181 nan 8.210 nan 0.000 0.413 204 K N 0.463 120.884 120.400 0.035 0.000 2.057 204 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 204 K C 2.099 178.698 176.600 -0.002 0.000 1.049 204 K CA 1.609 57.904 56.287 0.012 0.000 0.931 204 K CB -0.204 32.300 32.500 0.007 0.000 0.714 204 K HN 0.340 nan 8.250 nan 0.000 0.440 205 E N 1.065 121.268 120.200 0.005 0.000 2.058 205 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 205 E C 1.899 178.488 176.600 -0.018 0.000 0.997 205 E CA 1.287 57.681 56.400 -0.010 0.000 0.801 205 E CB -0.012 29.690 29.700 0.003 0.000 0.746 205 E HN 0.262 nan 8.360 nan 0.000 0.450 206 I N 0.144 120.729 120.570 0.024 0.000 2.406 206 I HA -0.184 3.985 4.170 -0.001 0.000 0.249 206 I C 2.327 178.455 176.117 0.019 0.000 1.122 206 I CA 0.291 61.623 61.300 0.053 0.000 1.431 206 I CB 0.069 38.125 38.000 0.095 0.000 1.087 206 I HN 0.047 nan 8.210 nan 0.000 0.424 207 V N 1.054 120.963 119.914 -0.008 0.000 2.343 207 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 207 V C 2.531 178.587 176.094 -0.064 0.000 1.051 207 V CA 1.881 64.165 62.300 -0.027 0.000 1.036 207 V CB -0.610 31.201 31.823 -0.020 0.000 0.654 207 V HN 0.394 nan 8.190 nan 0.000 0.451 208 K N 0.203 120.557 120.400 -0.077 0.000 2.026 208 K HA -0.253 4.067 4.320 -0.001 0.000 0.208 208 K C 2.322 178.819 176.600 -0.171 0.000 1.048 208 K CA 1.929 58.144 56.287 -0.119 0.000 0.929 208 K CB -0.159 32.285 32.500 -0.093 0.000 0.713 208 K HN 0.355 nan 8.250 nan 0.000 0.439 209 K N -0.749 119.532 120.400 -0.199 0.000 2.057 209 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 209 K C 1.557 177.915 176.600 -0.403 0.000 1.050 209 K CA 1.440 57.516 56.287 -0.353 0.000 0.935 209 K CB 0.088 32.292 32.500 -0.494 0.000 0.715 209 K HN 0.342 nan 8.250 nan 0.000 0.439 210 H N -2.022 116.999 119.070 -0.082 0.000 3.058 210 H HA 0.243 4.798 4.556 -0.001 0.000 0.258 210 H C 0.342 175.624 175.328 -0.077 0.000 1.015 210 H CA 0.241 56.246 56.048 -0.072 0.000 1.210 210 H CB 1.314 31.031 29.762 -0.074 0.000 1.481 210 H HN 0.016 nan 8.280 nan 0.000 0.492 211 S N 1.944 117.645 115.700 0.002 0.000 2.941 211 S HA -0.002 4.467 4.470 -0.001 0.000 0.251 211 S C 1.769 176.313 174.600 -0.093 0.000 1.029 211 S CA -0.352 57.837 58.200 -0.018 0.000 1.062 211 S CB 0.790 63.985 63.200 -0.009 0.000 0.977 211 S HN 0.335 nan 8.310 nan 0.000 0.552 212 Q N 0.730 120.388 119.800 -0.237 0.000 2.181 212 Q HA -0.051 4.289 4.340 -0.001 0.000 0.205 212 Q C 0.337 176.036 176.000 -0.500 0.000 0.980 212 Q CA 1.710 57.228 55.803 -0.476 0.000 0.862 212 Q CB -0.638 27.605 28.738 -0.826 0.000 0.905 212 Q HN 0.585 nan 8.270 nan 0.000 0.429 213 F N 0.756 120.708 119.950 0.005 0.000 2.654 213 F HA 0.336 4.863 4.527 -0.001 0.000 0.303 213 F C 0.512 176.310 175.800 -0.003 0.000 1.099 213 F CA -1.662 56.336 58.000 -0.003 0.000 1.270 213 F CB 0.330 39.326 39.000 -0.007 0.000 1.024 213 F HN -0.129 nan 8.300 nan 0.000 0.548 214 I N 1.025 121.680 120.570 0.142 0.000 2.821 214 I HA -0.060 4.109 4.170 -0.001 0.000 0.294 214 I C 1.538 177.702 176.117 0.078 0.000 1.210 214 I CA 0.491 61.863 61.300 0.121 0.000 1.430 214 I CB -0.131 37.939 38.000 0.117 0.000 1.356 214 I HN 0.264 nan 8.210 nan 0.000 0.563 215 G N 6.988 115.777 108.800 -0.017 0.000 3.562 215 G HA2 0.220 4.180 3.960 -0.001 0.000 0.279 215 G HA3 0.220 4.180 3.960 -0.001 0.000 0.279 215 G C -0.289 174.249 174.900 -0.604 0.000 1.314 215 G CA 0.004 44.957 45.100 -0.244 0.000 1.189 215 G HN 0.525 nan 8.290 nan 0.000 0.562 216 Y N -0.936 119.393 120.300 0.049 0.000 2.562 216 Y HA 0.445 4.994 4.550 -0.001 0.000 0.345 216 Y C -2.258 173.679 175.900 0.062 0.000 1.045 216 Y CA -2.669 55.464 58.100 0.054 0.000 1.028 216 Y CB 1.955 40.443 38.460 0.048 0.000 1.297 216 Y HN -0.071 nan 8.280 nan 0.000 0.463 217 P HA 0.293 nan 4.420 nan 0.000 0.276 217 P C -0.801 176.597 177.300 0.163 0.000 1.230 217 P CA 0.196 63.389 63.100 0.155 0.000 0.776 217 P CB 0.713 32.490 31.700 0.129 0.000 0.888 218 I N 2.266 122.905 120.570 0.114 0.000 2.355 218 I HA 0.214 4.384 4.170 -0.001 0.000 0.288 218 I C 0.140 176.314 176.117 0.094 0.000 0.999 218 I CA -0.287 61.074 61.300 0.103 0.000 1.163 218 I CB 1.449 39.492 38.000 0.072 0.000 1.316 218 I HN 0.137 nan 8.210 nan 0.000 0.454 219 T N 7.171 121.801 114.554 0.127 0.000 2.743 219 T HA 0.318 4.667 4.350 -0.001 0.000 0.292 219 T C -0.320 174.521 174.700 0.236 0.000 0.972 219 T CA -0.359 61.838 62.100 0.162 0.000 0.967 219 T CB 0.969 69.960 68.868 0.206 0.000 0.926 219 T HN 0.205 nan 8.240 nan 0.000 0.459 220 L N 5.579 126.906 121.223 0.174 0.000 2.283 220 L HA 0.469 4.809 4.340 -0.001 0.000 0.287 220 L C -0.861 176.180 176.870 0.285 0.000 1.073 220 L CA -0.496 54.461 54.840 0.194 0.000 0.822 220 L CB -0.667 41.456 42.059 0.107 0.000 1.186 220 L HN 0.395 nan 8.230 nan 0.000 0.436 221 F N 4.703 124.657 119.950 0.007 0.000 2.459 221 F HA 0.395 4.921 4.527 -0.001 0.000 0.346 221 F C 0.678 176.483 175.800 0.008 0.000 1.128 221 F CA -0.246 57.757 58.000 0.004 0.000 1.268 221 F CB 0.912 39.916 39.000 0.006 0.000 1.161 221 F HN 0.415 nan 8.300 nan 0.000 0.583 222 V N -0.387 119.605 119.914 0.131 0.000 3.096 222 V HA 0.665 4.784 4.120 -0.001 0.000 0.319 222 V C -0.341 175.801 176.094 0.080 0.000 1.103 222 V CA -0.957 61.395 62.300 0.088 0.000 1.016 222 V CB 1.711 33.557 31.823 0.037 0.000 1.090 222 V HN 0.744 nan 8.190 nan 0.000 0.449 223 E N 0.000 120.237 120.200 0.061 0.000 2.725 223 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.431 56.400 0.051 0.000 0.976 223 E CB 0.000 29.729 29.700 0.049 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440