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 1uoh_1_A DATA FIRST_RESID 4 DATA SEQUENCE CVSNLMVCNL AYSGKLEELK ESILADKSLA TRTDQDSRTA LHWACSAGHT DATA SEQUENCE EIVEFLLQLG VPVNDKDDAG WSPLHIAASA GRDEIVKALL GKGAQVNAVN DATA SEQUENCE QNGCTPLHYA ASKNRHEIAV MLLEGGANPD AKDHYEATAM HRAAAKGNLK DATA SEQUENCE MIHILLYYKA STNIQDTEGN TPLHLACDEE RVEEAKLLVS QGASIYIENK DATA SEQUENCE EEKTPLQVAK GGLGLILKRM VEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.865 174.990 -0.209 0.000 1.270 4 C CA 0.000 58.943 59.018 -0.125 0.000 1.963 4 C CB 0.000 27.686 27.740 -0.091 0.000 2.134 5 V N 0.432 120.107 119.914 -0.398 0.000 3.621 5 V HA 0.418 4.541 4.120 0.005 0.000 0.263 5 V C 0.778 176.538 176.094 -0.557 0.000 1.272 5 V CA 0.756 62.711 62.300 -0.574 0.000 1.080 5 V CB 0.527 31.657 31.823 -1.156 0.000 0.816 5 V HN 0.716 nan 8.190 nan 0.000 0.451 6 S N 1.426 116.811 115.700 -0.524 0.000 2.599 6 S HA 0.366 4.839 4.470 0.005 0.000 0.287 6 S C 0.804 175.293 174.600 -0.185 0.000 1.105 6 S CA -0.106 57.887 58.200 -0.344 0.000 0.899 6 S CB 1.765 64.662 63.200 -0.505 0.000 1.100 6 S HN 0.526 nan 8.310 nan 0.000 0.482 7 N N 2.704 121.351 118.700 -0.090 0.000 2.494 7 N HA 0.007 4.750 4.740 0.005 0.000 0.182 7 N C 0.081 175.559 175.510 -0.053 0.000 1.076 7 N CA 0.381 53.395 53.050 -0.060 0.000 0.908 7 N CB -0.378 38.093 38.487 -0.028 0.000 0.967 7 N HN 0.555 nan 8.380 nan 0.000 0.449 8 L N 0.920 122.109 121.223 -0.057 0.000 2.295 8 L HA 0.261 4.604 4.340 0.005 0.000 0.285 8 L C 1.648 178.478 176.870 -0.066 0.000 1.035 8 L CA -0.647 54.170 54.840 -0.038 0.000 0.806 8 L CB 1.634 43.695 42.059 0.004 0.000 1.214 8 L HN -0.118 nan 8.230 nan 0.000 0.426 9 M N 2.022 121.595 119.600 -0.045 0.000 2.117 9 M HA -0.134 4.349 4.480 0.005 0.000 0.262 9 M C 2.084 178.361 176.300 -0.038 0.000 1.065 9 M CA 1.656 56.928 55.300 -0.048 0.000 1.114 9 M CB -0.486 32.096 32.600 -0.030 0.000 1.361 9 M HN 0.707 nan 8.290 nan 0.000 0.408 10 V N -2.551 117.358 119.914 -0.008 0.000 2.407 10 V HA -0.249 3.873 4.120 0.005 0.000 0.248 10 V C 2.471 178.580 176.094 0.025 0.000 1.055 10 V CA 1.629 63.941 62.300 0.022 0.000 1.049 10 V CB -2.004 29.855 31.823 0.059 0.000 0.662 10 V HN 0.411 nan 8.190 nan 0.000 0.455 11 C N 0.996 120.293 119.300 -0.005 0.000 2.429 11 C HA -0.099 4.364 4.460 0.005 0.000 0.277 11 C C 2.848 177.711 174.990 -0.211 0.000 1.262 11 C CA 1.388 60.363 59.018 -0.072 0.000 1.733 11 C CB -1.592 26.043 27.740 -0.175 0.000 2.010 11 C HN 0.656 nan 8.230 nan 0.000 0.483 12 N N 1.078 119.648 118.700 -0.216 0.000 2.188 12 N HA -0.036 4.706 4.740 0.005 0.000 0.184 12 N C 1.639 177.114 175.510 -0.058 0.000 1.018 12 N CA 1.100 54.046 53.050 -0.174 0.000 0.858 12 N CB -0.488 37.905 38.487 -0.157 0.000 0.989 12 N HN 0.514 nan 8.380 nan 0.000 0.426 13 L N 0.685 121.879 121.223 -0.049 0.000 2.046 13 L HA -0.093 4.250 4.340 0.005 0.000 0.208 13 L C 2.480 179.321 176.870 -0.048 0.000 1.077 13 L CA 1.129 55.941 54.840 -0.048 0.000 0.747 13 L CB -0.521 41.515 42.059 -0.039 0.000 0.896 13 L HN 0.097 nan 8.230 nan 0.000 0.432 14 A N -0.707 122.126 122.820 0.022 0.000 1.877 14 A HA -0.286 4.037 4.320 0.005 0.000 0.216 14 A C 2.217 179.867 177.584 0.110 0.000 1.186 14 A CA 1.546 53.632 52.037 0.081 0.000 0.620 14 A CB -0.939 18.181 19.000 0.200 0.000 0.822 14 A HN 0.432 nan 8.150 nan 0.000 0.443 15 Y N 1.877 122.197 120.300 0.033 0.000 2.165 15 Y HA -0.207 4.346 4.550 0.004 0.000 0.286 15 Y C 2.656 178.594 175.900 0.064 0.000 1.155 15 Y CA 1.788 59.948 58.100 0.100 0.000 1.164 15 Y CB -0.310 38.094 38.460 -0.093 0.000 0.978 15 Y HN 0.399 nan 8.280 nan 0.000 0.513 16 S N -1.089 114.544 115.700 -0.113 0.000 2.634 16 S HA 0.308 4.781 4.470 0.005 0.000 0.221 16 S C 1.544 175.920 174.600 -0.375 0.000 0.952 16 S CA 0.279 58.367 58.200 -0.187 0.000 0.930 16 S CB -0.398 62.760 63.200 -0.070 0.000 0.780 16 S HN 0.826 nan 8.310 nan 0.000 0.498 17 G N 1.513 109.851 108.800 -0.770 0.000 2.159 17 G HA2 -0.275 3.688 3.960 0.005 0.000 0.256 17 G HA3 -0.275 3.688 3.960 0.005 0.000 0.256 17 G C -0.011 174.661 174.900 -0.379 0.000 0.977 17 G CA 0.161 44.670 45.100 -0.984 0.000 0.652 17 G HN 0.577 nan 8.290 nan 0.000 0.531 18 K N 0.543 120.795 120.400 -0.247 0.000 2.155 18 K HA 0.380 4.702 4.320 0.005 0.000 0.240 18 K C 1.629 178.142 176.600 -0.145 0.000 1.193 18 K CA -0.461 55.734 56.287 -0.153 0.000 1.104 18 K CB 0.448 32.881 32.500 -0.111 0.000 1.558 18 K HN 0.228 nan 8.250 nan 0.000 0.313 19 L N 1.565 122.695 121.223 -0.156 0.000 2.046 19 L HA -0.172 4.171 4.340 0.005 0.000 0.208 19 L C 2.029 178.764 176.870 -0.224 0.000 1.077 19 L CA 2.001 56.727 54.840 -0.191 0.000 0.747 19 L CB -0.158 41.798 42.059 -0.173 0.000 0.896 19 L HN 0.414 nan 8.230 nan 0.000 0.432 20 E N -0.285 119.817 120.200 -0.164 0.000 2.072 20 E HA -0.179 4.174 4.350 0.005 0.000 0.191 20 E C 2.139 178.664 176.600 -0.124 0.000 0.985 20 E CA 1.247 57.559 56.400 -0.147 0.000 0.801 20 E CB -0.114 29.526 29.700 -0.100 0.000 0.750 20 E HN 0.488 nan 8.360 nan 0.000 0.452 21 E N -0.100 120.040 120.200 -0.100 0.000 2.150 21 E HA -0.155 4.198 4.350 0.005 0.000 0.193 21 E C 2.167 178.725 176.600 -0.070 0.000 0.985 21 E CA 0.536 56.892 56.400 -0.073 0.000 0.814 21 E CB -0.243 29.420 29.700 -0.061 0.000 0.752 21 E HN 0.232 nan 8.360 nan 0.000 0.466 22 L N 1.731 122.899 121.223 -0.092 0.000 2.017 22 L HA -0.187 4.156 4.340 0.005 0.000 0.208 22 L C 2.095 178.917 176.870 -0.080 0.000 1.073 22 L CA 1.837 56.638 54.840 -0.066 0.000 0.745 22 L CB -0.185 41.835 42.059 -0.065 0.000 0.894 22 L HN -0.082 nan 8.230 nan 0.000 0.432 23 K N -0.463 119.794 120.400 -0.238 0.000 2.032 23 K HA -0.266 4.057 4.320 0.005 0.000 0.209 23 K C 2.066 178.638 176.600 -0.047 0.000 1.048 23 K CA 1.939 58.087 56.287 -0.231 0.000 0.927 23 K CB -0.319 31.960 32.500 -0.369 0.000 0.712 23 K HN 0.552 nan 8.250 nan 0.000 0.441 24 E N 0.830 120.997 120.200 -0.055 0.000 2.150 24 E HA -0.146 4.207 4.350 0.005 0.000 0.193 24 E C 1.709 178.312 176.600 0.004 0.000 0.985 24 E CA 1.210 57.599 56.400 -0.018 0.000 0.814 24 E CB 0.113 29.797 29.700 -0.028 0.000 0.752 24 E HN 0.088 nan 8.360 nan 0.000 0.466 25 S N 0.842 116.544 115.700 0.005 0.000 2.356 25 S HA -0.125 4.348 4.470 0.005 0.000 0.223 25 S C 1.900 176.527 174.600 0.045 0.000 1.032 25 S CA 1.114 59.327 58.200 0.021 0.000 1.005 25 S CB -0.148 63.064 63.200 0.019 0.000 0.867 25 S HN 0.340 nan 8.310 nan 0.000 0.449 26 I N 1.622 122.238 120.570 0.077 0.000 2.315 26 I HA -0.102 4.070 4.170 0.005 0.000 0.248 26 I C 2.112 178.281 176.117 0.087 0.000 1.117 26 I CA 1.115 62.480 61.300 0.108 0.000 1.404 26 I CB -1.207 36.917 38.000 0.207 0.000 1.071 26 I HN 0.292 nan 8.210 nan 0.000 0.419 27 L N 0.660 121.929 121.223 0.076 0.000 2.083 27 L HA -0.179 4.164 4.340 0.005 0.000 0.209 27 L C 2.756 179.649 176.870 0.039 0.000 1.083 27 L CA 1.400 56.274 54.840 0.057 0.000 0.752 27 L CB -0.676 41.409 42.059 0.043 0.000 0.899 27 L HN 0.202 nan 8.230 nan 0.000 0.433 28 A N -1.145 121.694 122.820 0.032 0.000 1.968 28 A HA -0.135 4.188 4.320 0.005 0.000 0.217 28 A C 0.524 178.123 177.584 0.025 0.000 1.169 28 A CA 1.261 53.312 52.037 0.023 0.000 0.638 28 A CB -0.092 18.918 19.000 0.016 0.000 0.812 28 A HN 0.417 nan 8.150 nan 0.000 0.446 29 D N -1.860 118.559 120.400 0.032 0.000 2.354 29 D HA 0.152 4.795 4.640 0.005 0.000 0.230 29 D C 0.727 177.050 176.300 0.039 0.000 1.361 29 D CA -0.207 53.812 54.000 0.031 0.000 0.992 29 D CB 0.696 41.512 40.800 0.026 0.000 1.409 29 D HN 0.234 nan 8.370 nan 0.000 0.573 30 K N 1.107 121.529 120.400 0.037 0.000 2.147 30 K HA -0.135 4.188 4.320 0.005 0.000 0.205 30 K C 1.397 178.019 176.600 0.037 0.000 1.049 30 K CA 1.568 57.879 56.287 0.039 0.000 0.936 30 K CB -0.168 32.349 32.500 0.029 0.000 0.722 30 K HN 0.236 nan 8.250 nan 0.000 0.446 31 S N 1.598 117.318 115.700 0.032 0.000 2.442 31 S HA -0.080 4.392 4.470 0.005 0.000 0.236 31 S C 1.982 176.607 174.600 0.042 0.000 1.007 31 S CA 0.715 58.934 58.200 0.032 0.000 0.965 31 S CB -0.665 62.551 63.200 0.027 0.000 0.773 31 S HN 0.341 nan 8.310 nan 0.000 0.504 32 L N 1.013 122.265 121.223 0.048 0.000 2.187 32 L HA -0.077 4.266 4.340 0.005 0.000 0.213 32 L C 3.094 180.009 176.870 0.076 0.000 1.100 32 L CA 0.975 55.850 54.840 0.059 0.000 0.765 32 L CB -0.870 41.224 42.059 0.058 0.000 0.904 32 L HN 0.494 nan 8.230 nan 0.000 0.437 33 A N -0.120 122.743 122.820 0.073 0.000 1.978 33 A HA -0.200 4.123 4.320 0.005 0.000 0.220 33 A C 2.071 179.700 177.584 0.075 0.000 1.170 33 A CA 2.267 54.349 52.037 0.075 0.000 0.636 33 A CB -0.581 18.437 19.000 0.030 0.000 0.810 33 A HN 0.510 nan 8.150 nan 0.000 0.448 34 T N -4.188 110.405 114.554 0.066 0.000 3.231 34 T HA 0.336 4.689 4.350 0.005 0.000 0.292 34 T C 0.344 175.087 174.700 0.072 0.000 1.001 34 T CA -0.408 61.734 62.100 0.071 0.000 0.920 34 T CB -0.231 68.665 68.868 0.048 0.000 1.140 34 T HN 0.355 nan 8.240 nan 0.000 0.525 35 R N 2.800 123.343 120.500 0.071 0.000 2.442 35 R HA 0.370 4.712 4.340 0.005 0.000 0.291 35 R C 0.062 176.407 176.300 0.075 0.000 1.069 35 R CA 0.190 56.327 56.100 0.062 0.000 1.022 35 R CB 0.424 30.756 30.300 0.054 0.000 0.976 35 R HN 0.471 nan 8.270 nan 0.000 0.443 36 T N 0.507 115.096 114.554 0.058 0.000 2.907 36 T HA 0.261 4.614 4.350 0.005 0.000 0.284 36 T C -0.095 174.637 174.700 0.053 0.000 1.004 36 T CA -1.074 61.058 62.100 0.054 0.000 1.063 36 T CB 1.473 70.355 68.868 0.024 0.000 0.992 36 T HN 0.648 nan 8.240 nan 0.000 0.483 37 D N 0.617 121.059 120.400 0.070 0.000 2.539 37 D HA 0.110 4.753 4.640 0.005 0.000 0.276 37 D C 1.714 178.040 176.300 0.042 0.000 1.206 37 D CA -0.758 53.285 54.000 0.072 0.000 1.081 37 D CB 0.314 41.196 40.800 0.136 0.000 1.142 37 D HN 0.683 nan 8.370 nan 0.000 0.595 38 Q N -0.647 119.177 119.800 0.039 0.000 2.197 38 Q HA -0.232 4.111 4.340 0.005 0.000 0.207 38 Q C -0.022 175.983 176.000 0.008 0.000 0.984 38 Q CA 1.766 57.581 55.803 0.020 0.000 0.869 38 Q CB -0.468 28.279 28.738 0.016 0.000 0.906 38 Q HN 0.392 nan 8.270 nan 0.000 0.426 39 D N 0.721 121.131 120.400 0.016 0.000 2.328 39 D HA 0.065 4.708 4.640 0.005 0.000 0.221 39 D C -0.103 176.137 176.300 -0.100 0.000 1.072 39 D CA 0.814 54.790 54.000 -0.039 0.000 0.850 39 D CB 0.329 41.107 40.800 -0.038 0.000 0.922 39 D HN 0.354 nan 8.370 nan 0.000 0.516 40 S N -0.665 114.992 115.700 -0.071 0.000 3.473 40 S HA -0.316 4.157 4.470 0.005 0.000 0.339 40 S C 0.547 175.005 174.600 -0.236 0.000 1.148 40 S CA 0.584 58.722 58.200 -0.102 0.000 0.969 40 S CB -1.872 61.279 63.200 -0.083 0.000 0.936 40 S HN 0.428 nan 8.310 nan 0.000 0.530 41 R N 1.496 121.849 120.500 -0.244 0.000 2.457 41 R HA 0.592 4.935 4.340 0.005 0.000 0.284 41 R C 0.920 177.220 176.300 0.000 0.000 1.024 41 R CA 0.201 56.051 56.100 -0.417 0.000 1.025 41 R CB 0.951 30.958 30.300 -0.488 0.000 1.063 41 R HN 0.556 nan 8.270 nan 0.000 0.493 42 T N -1.836 112.819 114.554 0.168 0.000 2.919 42 T HA 0.401 4.754 4.350 0.005 0.000 0.282 42 T C 1.346 176.283 174.700 0.396 0.000 1.020 42 T CA -0.341 61.930 62.100 0.285 0.000 0.994 42 T CB 1.575 70.595 68.868 0.253 0.000 1.180 42 T HN 0.522 nan 8.240 nan 0.000 0.566 43 A N 0.195 123.205 122.820 0.317 0.000 1.927 43 A HA -0.084 4.239 4.320 0.005 0.000 0.220 43 A C 2.173 179.938 177.584 0.301 0.000 1.185 43 A CA 2.106 54.331 52.037 0.313 0.000 0.639 43 A CB -1.249 17.883 19.000 0.220 0.000 0.820 43 A HN 0.844 nan 8.150 nan 0.000 0.451 44 L N -0.801 120.552 121.223 0.217 0.000 2.017 44 L HA -0.160 4.183 4.340 0.005 0.000 0.208 44 L C 2.264 179.184 176.870 0.085 0.000 1.073 44 L CA 2.691 57.599 54.840 0.114 0.000 0.745 44 L CB -0.974 41.087 42.059 0.004 0.000 0.894 44 L HN 0.559 nan 8.230 nan 0.000 0.432 45 H N -1.953 117.142 119.070 0.041 0.000 2.319 45 H HA -0.222 4.337 4.556 0.004 0.000 0.297 45 H C 1.837 177.114 175.328 -0.084 0.000 1.097 45 H CA 2.888 58.880 56.048 -0.093 0.000 1.285 45 H CB -0.599 28.989 29.762 -0.290 0.000 1.368 45 H HN 0.454 nan 8.280 nan 0.000 0.495 46 W N 0.321 121.762 121.300 0.234 0.000 2.418 46 W HA -0.014 4.649 4.660 0.005 0.000 0.292 46 W C 2.782 179.472 176.519 0.284 0.000 1.213 46 W CA 0.817 58.304 57.345 0.237 0.000 1.283 46 W CB -0.203 29.380 29.460 0.205 0.000 1.119 46 W HN 0.169 nan 8.180 nan 0.000 0.542 47 A N -0.646 122.436 122.820 0.437 0.000 1.933 47 A HA -0.201 4.121 4.320 0.005 0.000 0.218 47 A C 1.836 179.566 177.584 0.243 0.000 1.175 47 A CA 1.752 53.992 52.037 0.338 0.000 0.628 47 A CB -1.298 17.856 19.000 0.256 0.000 0.814 47 A HN 0.366 nan 8.150 nan 0.000 0.444 48 C N -1.277 118.127 119.300 0.175 0.000 2.446 48 C HA -0.047 4.415 4.460 0.005 0.000 0.277 48 C C 3.310 178.362 174.990 0.103 0.000 1.275 48 C CA 1.329 60.408 59.018 0.100 0.000 1.727 48 C CB -1.064 26.704 27.740 0.047 0.000 2.010 48 C HN 0.697 nan 8.230 nan 0.000 0.486 49 S N 0.736 116.529 115.700 0.156 0.000 2.368 49 S HA -0.078 4.395 4.470 0.005 0.000 0.224 49 S C 1.928 176.639 174.600 0.186 0.000 1.029 49 S CA 1.604 59.903 58.200 0.165 0.000 0.988 49 S CB -0.258 63.068 63.200 0.209 0.000 0.838 49 S HN 0.601 nan 8.310 nan 0.000 0.462 50 A N -0.357 122.590 122.820 0.211 0.000 2.123 50 A HA 0.467 4.790 4.320 0.005 0.000 0.214 50 A C 1.696 179.106 177.584 -0.290 0.000 1.152 50 A CA 1.014 53.013 52.037 -0.063 0.000 0.728 50 A CB -0.989 17.911 19.000 -0.166 0.000 0.814 50 A HN 1.470 nan 8.150 nan 0.000 0.464 51 G N -1.002 107.700 108.800 -0.163 0.000 2.132 51 G HA2 -0.203 3.760 3.960 0.005 0.000 0.228 51 G HA3 -0.203 3.760 3.960 0.005 0.000 0.228 51 G C -0.101 174.658 174.900 -0.235 0.000 1.000 51 G CA 0.147 45.139 45.100 -0.181 0.000 0.693 51 G HN 0.654 nan 8.290 nan 0.000 0.515 52 H N 1.286 120.369 119.070 0.022 0.000 3.118 52 H HA 0.292 4.851 4.556 0.005 0.000 0.266 52 H C 1.733 177.085 175.328 0.040 0.000 1.465 52 H CA 0.715 56.775 56.048 0.021 0.000 1.460 52 H CB 0.431 30.205 29.762 0.020 0.000 1.661 52 H HN 0.221 nan 8.280 nan 0.000 0.516 53 T N 1.529 116.143 114.554 0.101 0.000 2.708 53 T HA -0.185 4.167 4.350 0.005 0.000 0.266 53 T C 1.887 176.646 174.700 0.098 0.000 1.037 53 T CA 1.368 63.515 62.100 0.078 0.000 1.146 53 T CB 0.219 69.115 68.868 0.047 0.000 0.865 53 T HN 0.608 nan 8.240 nan 0.000 0.435 54 E N 0.352 120.614 120.200 0.102 0.000 2.106 54 E HA -0.079 4.274 4.350 0.005 0.000 0.192 54 E C 2.169 178.855 176.600 0.143 0.000 0.984 54 E CA 0.733 57.194 56.400 0.101 0.000 0.806 54 E CB -0.163 29.579 29.700 0.070 0.000 0.750 54 E HN 0.483 nan 8.360 nan 0.000 0.458 55 I N 0.390 121.049 120.570 0.149 0.000 2.179 55 I HA -0.255 3.918 4.170 0.005 0.000 0.242 55 I C 2.342 178.598 176.117 0.232 0.000 1.088 55 I CA 0.702 62.118 61.300 0.194 0.000 1.357 55 I CB -0.158 37.929 38.000 0.146 0.000 1.051 55 I HN 0.075 nan 8.210 nan 0.000 0.409 56 V N 1.442 121.458 119.914 0.170 0.000 2.332 56 V HA -0.273 3.850 4.120 0.005 0.000 0.248 56 V C 2.367 178.520 176.094 0.099 0.000 1.055 56 V CA 2.167 64.540 62.300 0.122 0.000 1.038 56 V CB -0.832 31.045 31.823 0.090 0.000 0.651 56 V HN 0.530 nan 8.190 nan 0.000 0.450 57 E N -0.143 120.122 120.200 0.108 0.000 2.150 57 E HA -0.239 4.113 4.350 0.005 0.000 0.193 57 E C 2.141 178.800 176.600 0.099 0.000 0.985 57 E CA 1.452 57.901 56.400 0.083 0.000 0.814 57 E CB -0.413 29.333 29.700 0.077 0.000 0.752 57 E HN 0.629 nan 8.360 nan 0.000 0.466 58 F N 2.268 122.234 119.950 0.027 0.000 2.134 58 F HA -0.121 4.408 4.527 0.004 0.000 0.299 58 F C 1.904 177.719 175.800 0.025 0.000 1.097 58 F CA 1.283 59.297 58.000 0.024 0.000 1.264 58 F CB -0.131 38.883 39.000 0.023 0.000 1.001 58 F HN -0.127 nan 8.300 nan 0.000 0.479 59 L N -0.102 121.018 121.223 -0.171 0.000 2.056 59 L HA -0.203 4.140 4.340 0.005 0.000 0.207 59 L C 2.534 179.282 176.870 -0.204 0.000 1.078 59 L CA 1.090 55.773 54.840 -0.263 0.000 0.749 59 L CB -0.803 41.247 42.059 -0.014 0.000 0.901 59 L HN 0.212 nan 8.230 nan 0.000 0.433 60 L N -0.144 121.019 121.223 -0.100 0.000 2.046 60 L HA -0.233 4.110 4.340 0.005 0.000 0.208 60 L C 2.680 179.492 176.870 -0.097 0.000 1.077 60 L CA 1.329 56.124 54.840 -0.075 0.000 0.747 60 L CB -0.585 41.455 42.059 -0.031 0.000 0.896 60 L HN 0.430 nan 8.230 nan 0.000 0.432 61 Q N 0.024 119.755 119.800 -0.115 0.000 2.369 61 Q HA -0.109 4.234 4.340 0.005 0.000 0.206 61 Q C 1.907 177.814 176.000 -0.156 0.000 0.963 61 Q CA 1.308 57.050 55.803 -0.101 0.000 0.894 61 Q CB -0.589 28.119 28.738 -0.050 0.000 0.965 61 Q HN 0.447 nan 8.270 nan 0.000 0.475 62 L N -0.143 120.912 121.223 -0.280 0.000 2.201 62 L HA 0.042 4.385 4.340 0.005 0.000 0.212 62 L C 1.123 177.908 176.870 -0.142 0.000 1.105 62 L CA 1.077 55.759 54.840 -0.262 0.000 0.775 62 L CB -0.412 41.419 42.059 -0.379 0.000 0.913 62 L HN 0.696 nan 8.230 nan 0.000 0.440 63 G N -0.064 108.665 108.800 -0.118 0.000 2.135 63 G HA2 -0.209 3.754 3.960 0.005 0.000 0.183 63 G HA3 -0.209 3.754 3.960 0.005 0.000 0.183 63 G C 0.239 175.106 174.900 -0.055 0.000 1.004 63 G CA -0.002 45.057 45.100 -0.069 0.000 0.677 63 G HN 0.215 nan 8.290 nan 0.000 0.512 64 V N -1.284 118.590 119.914 -0.067 0.000 2.872 64 V HA 0.578 4.701 4.120 0.005 0.000 0.307 64 V C -1.126 174.955 176.094 -0.022 0.000 1.072 64 V CA -1.559 60.719 62.300 -0.036 0.000 1.148 64 V CB 0.266 32.072 31.823 -0.030 0.000 0.954 64 V HN 0.136 nan 8.190 nan 0.000 0.490 65 P HA 0.147 nan 4.420 nan 0.000 0.265 65 P C 0.568 177.862 177.300 -0.009 0.000 1.193 65 P CA 0.375 63.476 63.100 0.001 0.000 0.765 65 P CB 0.850 32.562 31.700 0.019 0.000 0.823 66 V N -0.797 119.108 119.914 -0.015 0.000 3.605 66 V HA 0.265 4.387 4.120 0.005 0.000 0.284 66 V C 0.761 176.837 176.094 -0.031 0.000 1.386 66 V CA 0.684 62.964 62.300 -0.033 0.000 1.053 66 V CB -0.349 31.456 31.823 -0.029 0.000 0.857 66 V HN 0.290 nan 8.190 nan 0.000 0.436 67 N N 0.840 119.539 118.700 -0.002 0.000 2.187 67 N HA 0.178 4.921 4.740 0.005 0.000 0.212 67 N C -0.412 175.131 175.510 0.055 0.000 1.152 67 N CA 0.012 53.074 53.050 0.021 0.000 0.872 67 N CB 0.338 38.838 38.487 0.022 0.000 1.025 67 N HN 0.497 nan 8.380 nan 0.000 0.514 68 D N 1.448 121.889 120.400 0.069 0.000 2.414 68 D HA 0.108 4.751 4.640 0.005 0.000 0.242 68 D C 0.424 176.862 176.300 0.229 0.000 1.129 68 D CA 0.709 54.787 54.000 0.130 0.000 0.885 68 D CB 1.270 42.164 40.800 0.157 0.000 1.198 68 D HN -0.097 nan 8.370 nan 0.000 0.437 69 K N 1.801 122.307 120.400 0.177 0.000 2.164 69 K HA 0.224 4.547 4.320 0.005 0.000 0.258 69 K C -0.053 176.596 176.600 0.083 0.000 0.951 69 K CA -0.894 55.501 56.287 0.178 0.000 0.844 69 K CB 1.375 33.926 32.500 0.085 0.000 1.099 69 K HN 0.449 nan 8.250 nan 0.000 0.435 70 D N 0.303 120.707 120.400 0.006 0.000 2.376 70 D HA -0.077 4.566 4.640 0.005 0.000 0.268 70 D C 0.652 176.919 176.300 -0.055 0.000 1.252 70 D CA -0.186 53.715 54.000 -0.165 0.000 1.041 70 D CB 0.245 40.831 40.800 -0.358 0.000 1.109 70 D HN 0.571 nan 8.370 nan 0.000 0.552 71 D N -1.678 118.679 120.400 -0.072 0.000 2.347 71 D HA -0.010 4.633 4.640 0.005 0.000 0.215 71 D C 1.217 177.521 176.300 0.007 0.000 0.976 71 D CA 0.785 54.768 54.000 -0.029 0.000 0.884 71 D CB -0.483 40.296 40.800 -0.035 0.000 0.915 71 D HN 0.396 nan 8.370 nan 0.000 0.526 72 A N -0.342 122.500 122.820 0.036 0.000 2.387 72 A HA 0.593 4.915 4.320 0.005 0.000 0.234 72 A C 1.822 179.527 177.584 0.200 0.000 1.253 72 A CA 0.304 52.421 52.037 0.134 0.000 0.894 72 A CB -0.361 18.733 19.000 0.156 0.000 0.963 72 A HN 0.436 nan 8.150 nan 0.000 0.508 73 G N -1.984 106.880 108.800 0.106 0.000 2.148 73 G HA2 -0.279 3.683 3.960 0.005 0.000 0.254 73 G HA3 -0.279 3.683 3.960 0.005 0.000 0.254 73 G C -0.206 174.642 174.900 -0.087 0.000 0.981 73 G CA 0.275 45.380 45.100 0.008 0.000 0.670 73 G HN 0.422 nan 8.290 nan 0.000 0.528 74 W N 2.081 123.249 121.300 -0.220 0.000 2.311 74 W HA 0.599 5.262 4.660 0.003 0.000 0.310 74 W C 1.090 177.603 176.519 -0.010 0.000 1.274 74 W CA -0.045 57.140 57.345 -0.267 0.000 1.215 74 W CB 0.942 30.293 29.460 -0.182 0.000 1.227 74 W HN 0.483 nan 8.180 nan 0.000 0.523 75 S N 3.293 119.163 115.700 0.284 0.000 2.652 75 S HA 0.401 4.874 4.470 0.005 0.000 0.270 75 S C -1.800 172.919 174.600 0.198 0.000 1.243 75 S CA -1.222 57.139 58.200 0.269 0.000 0.999 75 S CB 1.791 65.148 63.200 0.263 0.000 0.973 75 S HN 0.238 nan 8.310 nan 0.000 0.544 76 P HA -0.102 nan 4.420 nan 0.000 0.216 76 P C 1.559 178.873 177.300 0.023 0.000 1.150 76 P CA 0.556 63.595 63.100 -0.102 0.000 0.843 76 P CB -0.027 31.545 31.700 -0.215 0.000 0.787 77 L N -1.303 119.937 121.223 0.028 0.000 2.046 77 L HA -0.199 4.144 4.340 0.005 0.000 0.208 77 L C 2.179 179.056 176.870 0.011 0.000 1.077 77 L CA 2.035 56.872 54.840 -0.005 0.000 0.747 77 L CB -1.420 40.601 42.059 -0.062 0.000 0.896 77 L HN 0.047 nan 8.230 nan 0.000 0.432 78 H N -0.946 118.143 119.070 0.032 0.000 2.289 78 H HA -0.171 4.387 4.556 0.004 0.000 0.296 78 H C 2.227 177.645 175.328 0.150 0.000 1.091 78 H CA 2.522 58.570 56.048 0.001 0.000 1.274 78 H CB -0.283 29.374 29.762 -0.175 0.000 1.364 78 H HN 0.309 nan 8.280 nan 0.000 0.490 79 I N 0.068 120.880 120.570 0.404 0.000 2.179 79 I HA -0.285 3.887 4.170 0.005 0.000 0.242 79 I C 2.658 178.857 176.117 0.136 0.000 1.088 79 I CA 1.077 62.543 61.300 0.276 0.000 1.357 79 I CB -0.359 37.718 38.000 0.128 0.000 1.051 79 I HN 0.333 nan 8.210 nan 0.000 0.409 80 A N 0.617 123.493 122.820 0.094 0.000 1.898 80 A HA -0.120 4.202 4.320 0.005 0.000 0.216 80 A C 2.530 180.146 177.584 0.054 0.000 1.181 80 A CA 1.783 53.854 52.037 0.056 0.000 0.620 80 A CB -0.850 18.170 19.000 0.034 0.000 0.819 80 A HN 0.425 nan 8.150 nan 0.000 0.442 81 A N -0.972 121.882 122.820 0.056 0.000 1.898 81 A HA -0.085 4.237 4.320 0.005 0.000 0.216 81 A C 2.490 180.126 177.584 0.086 0.000 1.181 81 A CA 2.133 54.201 52.037 0.052 0.000 0.620 81 A CB -0.884 18.137 19.000 0.036 0.000 0.819 81 A HN 0.543 nan 8.150 nan 0.000 0.442 82 S N -0.630 115.137 115.700 0.111 0.000 2.406 82 S HA 0.101 4.574 4.470 0.005 0.000 0.228 82 S C 1.862 176.519 174.600 0.096 0.000 1.020 82 S CA 1.154 59.430 58.200 0.128 0.000 0.965 82 S CB -0.331 62.912 63.200 0.071 0.000 0.798 82 S HN 0.764 nan 8.310 nan 0.000 0.488 83 A N -0.207 122.656 122.820 0.072 0.000 2.238 83 A HA 0.492 4.815 4.320 0.005 0.000 0.208 83 A C 1.581 179.187 177.584 0.037 0.000 1.177 83 A CA 0.807 52.873 52.037 0.048 0.000 0.804 83 A CB -1.000 18.023 19.000 0.038 0.000 0.823 83 A HN 1.274 nan 8.150 nan 0.000 0.482 84 G N -0.330 108.495 108.800 0.040 0.000 2.143 84 G HA2 -0.246 3.716 3.960 0.005 0.000 0.248 84 G HA3 -0.246 3.716 3.960 0.005 0.000 0.248 84 G C 0.123 175.034 174.900 0.018 0.000 0.991 84 G CA 0.046 45.162 45.100 0.027 0.000 0.689 84 G HN 0.420 nan 8.290 nan 0.000 0.522 85 R N 0.961 121.472 120.500 0.018 0.000 2.878 85 R HA 0.220 4.563 4.340 0.005 0.000 0.239 85 R C 0.873 177.180 176.300 0.011 0.000 1.515 85 R CA -0.226 55.879 56.100 0.009 0.000 1.210 85 R CB 0.068 30.373 30.300 0.009 0.000 1.209 85 R HN 0.241 nan 8.270 nan 0.000 0.610 86 D N 1.945 122.351 120.400 0.011 0.000 2.106 86 D HA -0.202 4.440 4.640 0.005 0.000 0.191 86 D C 1.264 177.571 176.300 0.011 0.000 0.997 86 D CA 1.609 55.617 54.000 0.012 0.000 0.834 86 D CB 0.357 41.167 40.800 0.015 0.000 0.956 86 D HN 0.517 nan 8.370 nan 0.000 0.448 87 E N -0.191 120.016 120.200 0.011 0.000 2.106 87 E HA -0.086 4.267 4.350 0.005 0.000 0.192 87 E C 2.414 179.023 176.600 0.015 0.000 0.984 87 E CA 0.329 56.737 56.400 0.013 0.000 0.806 87 E CB 0.016 29.724 29.700 0.014 0.000 0.750 87 E HN 0.309 nan 8.360 nan 0.000 0.458 88 I N 0.517 121.096 120.570 0.016 0.000 2.202 88 I HA -0.256 3.917 4.170 0.005 0.000 0.242 88 I C 2.355 178.478 176.117 0.011 0.000 1.091 88 I CA 0.679 61.990 61.300 0.019 0.000 1.368 88 I CB -0.221 37.793 38.000 0.025 0.000 1.058 88 I HN -0.011 nan 8.210 nan 0.000 0.410 89 V N 1.201 121.119 119.914 0.007 0.000 2.278 89 V HA -0.389 3.734 4.120 0.005 0.000 0.251 89 V C 2.558 178.649 176.094 -0.005 0.000 1.062 89 V CA 2.363 64.661 62.300 -0.002 0.000 1.038 89 V CB -0.719 31.102 31.823 -0.004 0.000 0.646 89 V HN 0.438 nan 8.190 nan 0.000 0.447 90 K N -0.030 120.370 120.400 -0.000 0.000 2.063 90 K HA -0.187 4.136 4.320 0.005 0.000 0.208 90 K C 2.135 178.736 176.600 0.001 0.000 1.048 90 K CA 1.655 57.942 56.287 0.000 0.000 0.928 90 K CB -0.358 32.145 32.500 0.006 0.000 0.713 90 K HN 0.447 nan 8.250 nan 0.000 0.442 91 A N 0.903 123.726 122.820 0.006 0.000 1.898 91 A HA -0.071 4.252 4.320 0.005 0.000 0.216 91 A C 2.086 179.669 177.584 -0.001 0.000 1.181 91 A CA 1.128 53.169 52.037 0.006 0.000 0.620 91 A CB -0.503 18.506 19.000 0.015 0.000 0.819 91 A HN 0.308 nan 8.150 nan 0.000 0.442 92 L N -0.538 120.683 121.223 -0.004 0.000 2.056 92 L HA -0.150 4.193 4.340 0.005 0.000 0.207 92 L C 2.522 179.383 176.870 -0.016 0.000 1.078 92 L CA 0.933 55.766 54.840 -0.012 0.000 0.749 92 L CB -0.527 41.522 42.059 -0.016 0.000 0.901 92 L HN 0.366 nan 8.230 nan 0.000 0.433 93 L N -0.418 120.795 121.223 -0.017 0.000 2.079 93 L HA -0.167 4.175 4.340 0.005 0.000 0.210 93 L C 2.589 179.451 176.870 -0.015 0.000 1.081 93 L CA 1.434 56.262 54.840 -0.020 0.000 0.752 93 L CB -1.162 40.883 42.059 -0.023 0.000 0.896 93 L HN 0.351 nan 8.230 nan 0.000 0.433 94 G N -0.576 108.219 108.800 -0.009 0.000 2.471 94 G HA2 -0.224 3.738 3.960 0.005 0.000 0.219 94 G HA3 -0.224 3.738 3.960 0.005 0.000 0.219 94 G C 1.398 176.293 174.900 -0.008 0.000 1.125 94 G CA 0.264 45.360 45.100 -0.006 0.000 0.775 94 G HN 0.112 nan 8.290 nan 0.000 0.548 95 K N 0.115 120.508 120.400 -0.010 0.000 2.570 95 K HA 0.384 4.707 4.320 0.005 0.000 0.210 95 K C 1.149 177.741 176.600 -0.013 0.000 1.048 95 K CA 0.107 56.386 56.287 -0.012 0.000 1.167 95 K CB -0.187 32.304 32.500 -0.015 0.000 0.892 95 K HN 0.215 nan 8.250 nan 0.000 0.480 96 G N -0.359 108.433 108.800 -0.013 0.000 2.143 96 G HA2 -0.286 3.676 3.960 0.005 0.000 0.249 96 G HA3 -0.286 3.676 3.960 0.005 0.000 0.249 96 G C 0.254 175.146 174.900 -0.014 0.000 0.981 96 G CA 0.043 45.136 45.100 -0.013 0.000 0.665 96 G HN 0.579 nan 8.290 nan 0.000 0.528 97 A N -0.140 122.669 122.820 -0.018 0.000 2.565 97 A HA 0.456 4.779 4.320 0.005 0.000 0.237 97 A C 0.747 178.317 177.584 -0.024 0.000 1.053 97 A CA 0.689 52.713 52.037 -0.021 0.000 0.755 97 A CB 0.207 19.191 19.000 -0.026 0.000 0.980 97 A HN 0.589 nan 8.150 nan 0.000 0.506 98 Q N 1.628 121.417 119.800 -0.018 0.000 2.323 98 Q HA 0.249 4.591 4.340 0.005 0.000 0.257 98 Q C 1.299 177.273 176.000 -0.043 0.000 1.022 98 Q CA -0.025 55.766 55.803 -0.021 0.000 0.919 98 Q CB 1.188 29.924 28.738 -0.003 0.000 1.220 98 Q HN 0.813 nan 8.270 nan 0.000 0.427 99 V N 0.429 120.311 119.914 -0.053 0.000 2.809 99 V HA -0.111 4.011 4.120 0.005 0.000 0.256 99 V C 0.758 176.800 176.094 -0.088 0.000 1.080 99 V CA 1.181 63.433 62.300 -0.080 0.000 1.102 99 V CB -0.050 31.726 31.823 -0.077 0.000 0.705 99 V HN 0.635 nan 8.190 nan 0.000 0.475 100 N N 1.516 120.183 118.700 -0.055 0.000 2.279 100 N HA 0.426 5.169 4.740 0.005 0.000 0.226 100 N C 0.588 176.091 175.510 -0.012 0.000 1.126 100 N CA 0.656 53.682 53.050 -0.041 0.000 0.846 100 N CB 0.730 39.201 38.487 -0.027 0.000 1.050 100 N HN 0.658 nan 8.380 nan 0.000 0.502 101 A N 0.844 123.661 122.820 -0.006 0.000 2.445 101 A HA 0.361 4.684 4.320 0.005 0.000 0.242 101 A C 0.609 178.303 177.584 0.183 0.000 1.075 101 A CA -0.270 51.821 52.037 0.089 0.000 0.777 101 A CB 0.374 19.462 19.000 0.147 0.000 1.013 101 A HN 0.092 nan 8.150 nan 0.000 0.493 102 V N 0.987 120.994 119.914 0.154 0.000 2.680 102 V HA 0.703 4.826 4.120 0.005 0.000 0.309 102 V C -0.275 175.778 176.094 -0.069 0.000 1.052 102 V CA -0.967 61.388 62.300 0.092 0.000 0.908 102 V CB 1.580 33.398 31.823 -0.008 0.000 1.001 102 V HN 1.075 nan 8.190 nan 0.000 0.431 103 N N 2.883 121.425 118.700 -0.264 0.000 2.566 103 N HA 0.300 5.042 4.740 0.005 0.000 0.299 103 N C 0.621 176.022 175.510 -0.182 0.000 1.277 103 N CA -0.484 52.326 53.050 -0.400 0.000 0.965 103 N CB 0.395 38.372 38.487 -0.851 0.000 1.142 103 N HN 0.728 nan 8.380 nan 0.000 0.596 104 Q N -1.297 118.454 119.800 -0.082 0.000 2.291 104 Q HA 0.013 4.356 4.340 0.005 0.000 0.205 104 Q C 0.452 176.502 176.000 0.083 0.000 0.970 104 Q CA 0.808 56.635 55.803 0.039 0.000 0.876 104 Q CB -0.169 28.607 28.738 0.064 0.000 0.935 104 Q HN 0.507 nan 8.270 nan 0.000 0.455 105 N N -0.567 118.114 118.700 -0.030 0.000 2.461 105 N HA -0.022 4.721 4.740 0.005 0.000 0.188 105 N C 0.748 175.936 175.510 -0.537 0.000 1.134 105 N CA 0.890 53.886 53.050 -0.090 0.000 0.878 105 N CB 0.553 39.045 38.487 0.008 0.000 0.972 105 N HN 0.408 nan 8.380 nan 0.000 0.456 106 G N -0.660 107.710 108.800 -0.716 0.000 2.176 106 G HA2 -0.269 3.694 3.960 0.005 0.000 0.253 106 G HA3 -0.269 3.694 3.960 0.005 0.000 0.253 106 G C 0.217 174.779 174.900 -0.564 0.000 0.979 106 G CA 0.277 44.787 45.100 -0.983 0.000 0.641 106 G HN 0.387 nan 8.290 nan 0.000 0.530 107 C N 2.198 121.215 119.300 -0.472 0.000 2.536 107 C HA 0.704 5.167 4.460 0.005 0.000 0.396 107 C C 1.424 176.396 174.990 -0.030 0.000 1.279 107 C CA 0.355 59.088 59.018 -0.476 0.000 2.148 107 C CB 0.462 27.806 27.740 -0.659 0.000 2.584 107 C HN 0.790 nan 8.230 nan 0.000 0.579 108 T N 0.985 115.640 114.554 0.170 0.000 2.847 108 T HA 0.288 4.641 4.350 0.005 0.000 0.279 108 T C -1.962 172.700 174.700 -0.063 0.000 0.984 108 T CA -1.330 60.807 62.100 0.062 0.000 0.988 108 T CB 0.849 69.740 68.868 0.037 0.000 1.040 108 T HN 0.377 nan 8.240 nan 0.000 0.528 109 P HA -0.054 nan 4.420 nan 0.000 0.218 109 P C 1.558 178.834 177.300 -0.039 0.000 1.148 109 P CA 0.343 63.346 63.100 -0.163 0.000 0.822 109 P CB -0.034 31.503 31.700 -0.272 0.000 0.784 110 L N -1.489 119.671 121.223 -0.104 0.000 2.141 110 L HA -0.150 4.193 4.340 0.005 0.000 0.209 110 L C 2.100 178.884 176.870 -0.144 0.000 1.094 110 L CA 1.936 56.698 54.840 -0.129 0.000 0.763 110 L CB -1.213 40.735 42.059 -0.186 0.000 0.908 110 L HN 0.022 nan 8.230 nan 0.000 0.437 111 H N -2.196 116.771 119.070 -0.170 0.000 2.319 111 H HA -0.204 4.354 4.556 0.004 0.000 0.299 111 H C 1.857 177.019 175.328 -0.276 0.000 1.092 111 H CA 2.657 58.549 56.048 -0.260 0.000 1.302 111 H CB -0.250 29.261 29.762 -0.418 0.000 1.373 111 H HN 0.349 nan 8.280 nan 0.000 0.497 112 Y N -0.093 120.248 120.300 0.069 0.000 2.242 112 Y HA -0.150 4.403 4.550 0.005 0.000 0.291 112 Y C 2.620 178.532 175.900 0.019 0.000 1.137 112 Y CA 0.846 58.972 58.100 0.044 0.000 1.181 112 Y CB -0.583 37.899 38.460 0.036 0.000 0.989 112 Y HN 0.258 nan 8.280 nan 0.000 0.527 113 A N -0.066 122.824 122.820 0.115 0.000 1.930 113 A HA -0.078 4.245 4.320 0.005 0.000 0.217 113 A C 2.438 180.012 177.584 -0.017 0.000 1.175 113 A CA 1.706 53.762 52.037 0.033 0.000 0.627 113 A CB -1.135 17.862 19.000 -0.005 0.000 0.815 113 A HN 0.384 nan 8.150 nan 0.000 0.443 114 A N 0.067 122.873 122.820 -0.022 0.000 1.898 114 A HA -0.042 4.281 4.320 0.005 0.000 0.216 114 A C 2.422 180.001 177.584 -0.009 0.000 1.181 114 A CA 2.111 54.131 52.037 -0.029 0.000 0.620 114 A CB -0.794 18.184 19.000 -0.035 0.000 0.819 114 A HN 1.023 nan 8.150 nan 0.000 0.442 115 S N -1.500 114.211 115.700 0.017 0.000 2.603 115 S HA 0.131 4.603 4.470 0.005 0.000 0.220 115 S C 1.189 175.820 174.600 0.051 0.000 0.967 115 S CA 0.878 59.101 58.200 0.038 0.000 0.920 115 S CB -0.076 63.152 63.200 0.046 0.000 0.773 115 S HN 0.494 nan 8.310 nan 0.000 0.529 116 K N 0.951 121.378 120.400 0.045 0.000 2.413 116 K HA 0.312 4.635 4.320 0.005 0.000 0.204 116 K C -0.186 176.395 176.600 -0.032 0.000 1.041 116 K CA -0.228 56.083 56.287 0.039 0.000 1.082 116 K CB 0.247 32.798 32.500 0.084 0.000 0.871 116 K HN 0.158 nan 8.250 nan 0.000 0.535 117 N N 2.140 120.776 118.700 -0.106 0.000 2.754 117 N HA -0.158 4.585 4.740 0.005 0.000 0.248 117 N C -1.228 173.991 175.510 -0.484 0.000 1.093 117 N CA 0.562 53.424 53.050 -0.314 0.000 0.699 117 N CB -0.403 37.991 38.487 -0.155 0.000 1.016 117 N HN 0.200 nan 8.380 nan 0.000 0.552 118 R N 0.686 121.013 120.500 -0.289 0.000 2.870 118 R HA 0.124 4.467 4.340 0.005 0.000 0.254 118 R C 0.948 177.148 176.300 -0.166 0.000 1.392 118 R CA -0.215 55.784 56.100 -0.169 0.000 1.322 118 R CB -0.248 30.021 30.300 -0.052 0.000 1.205 118 R HN 0.459 nan 8.270 nan 0.000 0.597 119 H N 0.927 120.017 119.070 0.034 0.000 2.299 119 H HA -0.125 4.433 4.556 0.004 0.000 0.302 119 H C 1.294 176.641 175.328 0.030 0.000 1.078 119 H CA 1.842 57.911 56.048 0.036 0.000 1.323 119 H CB 0.412 30.194 29.762 0.032 0.000 1.381 119 H HN 0.418 nan 8.280 nan 0.000 0.498 120 E N 0.723 121.007 120.200 0.140 0.000 2.058 120 E HA -0.146 4.206 4.350 0.005 0.000 0.194 120 E C 2.129 178.753 176.600 0.041 0.000 0.997 120 E CA 1.315 57.762 56.400 0.079 0.000 0.801 120 E CB -0.222 29.516 29.700 0.062 0.000 0.746 120 E HN 0.457 nan 8.360 nan 0.000 0.450 121 I N 0.824 121.407 120.570 0.022 0.000 2.286 121 I HA -0.286 3.887 4.170 0.005 0.000 0.248 121 I C 2.355 178.461 176.117 -0.019 0.000 1.115 121 I CA 0.962 62.262 61.300 -0.001 0.000 1.392 121 I CB -0.346 37.654 38.000 -0.001 0.000 1.065 121 I HN 0.125 nan 8.210 nan 0.000 0.418 122 A N 0.371 123.184 122.820 -0.012 0.000 1.908 122 A HA -0.157 4.166 4.320 0.005 0.000 0.218 122 A C 2.427 179.978 177.584 -0.056 0.000 1.181 122 A CA 1.789 53.810 52.037 -0.027 0.000 0.627 122 A CB -0.889 18.114 19.000 0.006 0.000 0.818 122 A HN 0.252 nan 8.150 nan 0.000 0.445 123 V N -0.294 119.616 119.914 -0.006 0.000 2.379 123 V HA -0.278 3.844 4.120 0.005 0.000 0.245 123 V C 2.613 178.646 176.094 -0.102 0.000 1.044 123 V CA 2.072 64.357 62.300 -0.024 0.000 1.036 123 V CB -0.651 31.237 31.823 0.107 0.000 0.664 123 V HN 0.567 nan 8.190 nan 0.000 0.453 124 M N -0.714 118.854 119.600 -0.052 0.000 2.080 124 M HA -0.201 4.282 4.480 0.005 0.000 0.260 124 M C 2.183 178.424 176.300 -0.098 0.000 1.068 124 M CA 2.012 57.279 55.300 -0.056 0.000 1.109 124 M CB -0.474 32.109 32.600 -0.028 0.000 1.342 124 M HN 0.274 nan 8.290 nan 0.000 0.405 125 L N -0.268 120.887 121.223 -0.112 0.000 2.046 125 L HA -0.217 4.125 4.340 0.005 0.000 0.208 125 L C 2.310 179.067 176.870 -0.188 0.000 1.077 125 L CA 1.124 55.887 54.840 -0.128 0.000 0.747 125 L CB -0.604 41.384 42.059 -0.118 0.000 0.896 125 L HN 0.306 nan 8.230 nan 0.000 0.432 126 L N -0.597 120.443 121.223 -0.305 0.000 2.056 126 L HA -0.174 4.169 4.340 0.005 0.000 0.207 126 L C 2.520 179.099 176.870 -0.485 0.000 1.078 126 L CA 0.919 55.457 54.840 -0.503 0.000 0.749 126 L CB -0.294 41.205 42.059 -0.933 0.000 0.901 126 L HN 0.189 nan 8.230 nan 0.000 0.433 127 E N 0.272 120.231 120.200 -0.401 0.000 2.347 127 E HA -0.087 4.266 4.350 0.005 0.000 0.196 127 E C 1.837 178.392 176.600 -0.074 0.000 1.008 127 E CA 0.829 57.143 56.400 -0.143 0.000 0.852 127 E CB -0.034 29.653 29.700 -0.022 0.000 0.783 127 E HN 0.295 nan 8.360 nan 0.000 0.505 128 G N -1.058 107.685 108.800 -0.095 0.000 3.233 128 G HA2 0.285 4.248 3.960 0.005 0.000 0.227 128 G HA3 0.285 4.248 3.960 0.005 0.000 0.227 128 G C 0.903 175.764 174.900 -0.064 0.000 1.175 128 G CA 0.050 45.113 45.100 -0.062 0.000 0.781 128 G HN 0.462 nan 8.290 nan 0.000 0.542 129 G N -1.157 107.595 108.800 -0.080 0.000 2.141 129 G HA2 0.121 4.084 3.960 0.005 0.000 0.231 129 G HA3 0.121 4.084 3.960 0.005 0.000 0.231 129 G C 0.578 175.434 174.900 -0.073 0.000 0.984 129 G CA 0.086 45.148 45.100 -0.063 0.000 0.660 129 G HN 1.371 nan 8.290 nan 0.000 0.525 130 A N -0.028 122.731 122.820 -0.102 0.000 2.565 130 A HA 0.445 4.768 4.320 0.005 0.000 0.237 130 A C 0.705 178.237 177.584 -0.086 0.000 1.053 130 A CA 0.774 52.751 52.037 -0.100 0.000 0.755 130 A CB 0.184 19.108 19.000 -0.127 0.000 0.980 130 A HN 1.176 nan 8.150 nan 0.000 0.506 131 N N 3.227 121.885 118.700 -0.069 0.000 2.405 131 N HA 0.202 4.945 4.740 0.005 0.000 0.260 131 N C -1.468 174.001 175.510 -0.069 0.000 1.152 131 N CA -2.067 50.952 53.050 -0.051 0.000 0.948 131 N CB 0.875 39.341 38.487 -0.035 0.000 1.111 131 N HN 0.287 nan 8.380 nan 0.000 0.485 132 P HA -0.027 nan 4.420 nan 0.000 0.226 132 P C -0.321 176.944 177.300 -0.058 0.000 1.153 132 P CA 0.970 64.037 63.100 -0.055 0.000 0.777 132 P CB 0.397 32.098 31.700 0.003 0.000 0.794 133 D N -0.445 119.935 120.400 -0.033 0.000 2.358 133 D HA 0.206 4.849 4.640 0.005 0.000 0.224 133 D C 0.771 177.069 176.300 -0.002 0.000 1.123 133 D CA -0.104 53.891 54.000 -0.009 0.000 0.833 133 D CB -0.186 40.619 40.800 0.009 0.000 0.946 133 D HN 0.096 nan 8.370 nan 0.000 0.505 134 A N 0.843 123.643 122.820 -0.034 0.000 2.520 134 A HA 0.186 4.509 4.320 0.005 0.000 0.235 134 A C 0.446 178.093 177.584 0.105 0.000 1.065 134 A CA 0.331 52.378 52.037 0.017 0.000 0.764 134 A CB 0.394 19.397 19.000 0.006 0.000 1.002 134 A HN -0.009 nan 8.150 nan 0.000 0.502 135 K N 1.048 121.526 120.400 0.129 0.000 2.316 135 K HA 0.393 4.716 4.320 0.005 0.000 0.251 135 K C -0.627 175.985 176.600 0.020 0.000 0.934 135 K CA -0.783 55.578 56.287 0.124 0.000 0.802 135 K CB 1.591 34.124 32.500 0.055 0.000 1.171 135 K HN 0.853 nan 8.250 nan 0.000 0.426 136 D N -0.026 120.298 120.400 -0.126 0.000 2.425 136 D HA -0.004 4.639 4.640 0.005 0.000 0.274 136 D C 0.621 176.759 176.300 -0.269 0.000 1.242 136 D CA 0.168 53.943 54.000 -0.376 0.000 1.060 136 D CB 0.195 40.655 40.800 -0.566 0.000 1.112 136 D HN 0.598 nan 8.370 nan 0.000 0.561 137 H N -2.263 116.559 119.070 -0.414 0.000 2.545 137 H HA -0.022 4.537 4.556 0.004 0.000 0.282 137 H C 0.116 175.030 175.328 -0.689 0.000 1.020 137 H CA 0.564 56.276 56.048 -0.559 0.000 1.243 137 H CB -0.038 29.309 29.762 -0.692 0.000 1.377 137 H HN 0.298 nan 8.280 nan 0.000 0.581 138 Y N -0.055 120.239 120.300 -0.010 0.000 2.607 138 Y HA 0.112 4.667 4.550 0.008 0.000 0.266 138 Y C 0.275 176.122 175.900 -0.088 0.000 1.178 138 Y CA -0.556 57.516 58.100 -0.048 0.000 1.226 138 Y CB 0.272 38.688 38.460 -0.074 0.000 1.144 138 Y HN 0.004 nan 8.280 nan 0.000 0.528 139 E N -0.759 119.436 120.200 -0.009 0.000 2.637 139 E HA -0.208 4.145 4.350 0.005 0.000 0.265 139 E C 0.003 176.552 176.600 -0.086 0.000 1.073 139 E CA 0.834 57.222 56.400 -0.020 0.000 0.778 139 E CB -1.497 28.202 29.700 -0.002 0.000 1.362 139 E HN 0.439 nan 8.360 nan 0.000 0.413 140 A N 0.637 123.390 122.820 -0.112 0.000 2.312 140 A HA 0.683 5.006 4.320 0.005 0.000 0.326 140 A C 0.759 178.406 177.584 0.104 0.000 1.172 140 A CA 0.267 52.138 52.037 -0.275 0.000 0.821 140 A CB 0.979 19.837 19.000 -0.237 0.000 1.166 140 A HN 0.190 nan 8.150 nan 0.000 0.493 141 T N -1.444 113.287 114.554 0.295 0.000 2.937 141 T HA 0.607 4.959 4.350 0.005 0.000 0.283 141 T C 1.329 176.125 174.700 0.160 0.000 1.012 141 T CA -0.011 62.243 62.100 0.257 0.000 0.997 141 T CB 1.280 70.276 68.868 0.214 0.000 1.136 141 T HN 1.294 nan 8.240 nan 0.000 0.551 142 A N 0.642 123.387 122.820 -0.125 0.000 1.958 142 A HA -0.129 4.193 4.320 0.005 0.000 0.221 142 A C 2.251 179.838 177.584 0.006 0.000 1.178 142 A CA 2.358 54.330 52.037 -0.108 0.000 0.642 142 A CB -1.109 17.767 19.000 -0.206 0.000 0.816 142 A HN 0.881 nan 8.150 nan 0.000 0.453 143 M N -1.113 118.495 119.600 0.013 0.000 2.175 143 M HA -0.118 4.365 4.480 0.005 0.000 0.264 143 M C 1.789 178.088 176.300 -0.001 0.000 1.063 143 M CA 2.097 57.389 55.300 -0.013 0.000 1.119 143 M CB -0.594 31.967 32.600 -0.066 0.000 1.377 143 M HN 0.568 nan 8.290 nan 0.000 0.415 144 H N -0.648 118.434 119.070 0.020 0.000 2.352 144 H HA -0.069 4.489 4.556 0.003 0.000 0.299 144 H C 2.133 177.478 175.328 0.027 0.000 1.097 144 H CA 1.935 58.001 56.048 0.031 0.000 1.311 144 H CB -0.032 29.757 29.762 0.044 0.000 1.377 144 H HN 0.247 nan 8.280 nan 0.000 0.504 145 R N 0.298 120.898 120.500 0.167 0.000 2.062 145 R HA -0.016 4.327 4.340 0.005 0.000 0.231 145 R C 2.538 178.876 176.300 0.063 0.000 1.136 145 R CA 1.084 57.241 56.100 0.095 0.000 0.948 145 R CB -0.874 29.474 30.300 0.080 0.000 0.845 145 R HN 0.368 nan 8.270 nan 0.000 0.430 146 A N 1.311 124.160 122.820 0.048 0.000 1.940 146 A HA -0.134 4.188 4.320 0.005 0.000 0.219 146 A C 2.397 180.002 177.584 0.034 0.000 1.176 146 A CA 2.048 54.108 52.037 0.038 0.000 0.631 146 A CB -0.575 18.445 19.000 0.033 0.000 0.814 146 A HN 0.392 nan 8.150 nan 0.000 0.446 147 A N -0.310 122.525 122.820 0.025 0.000 1.873 147 A HA 0.215 4.537 4.320 0.005 0.000 0.215 147 A C 2.520 180.120 177.584 0.026 0.000 1.186 147 A CA 1.987 54.030 52.037 0.010 0.000 0.616 147 A CB -1.024 17.966 19.000 -0.016 0.000 0.823 147 A HN 1.057 nan 8.150 nan 0.000 0.442 148 A N -0.236 122.611 122.820 0.045 0.000 1.902 148 A HA -0.128 4.195 4.320 0.005 0.000 0.217 148 A C 2.014 179.620 177.584 0.036 0.000 1.181 148 A CA 1.626 53.690 52.037 0.044 0.000 0.623 148 A CB -0.347 18.685 19.000 0.055 0.000 0.818 148 A HN 0.445 nan 8.150 nan 0.000 0.443 149 K N -1.063 119.360 120.400 0.039 0.000 2.487 149 K HA 0.125 4.447 4.320 0.005 0.000 0.192 149 K C 0.866 177.489 176.600 0.038 0.000 1.027 149 K CA 0.555 56.864 56.287 0.038 0.000 1.054 149 K CB -0.196 32.329 32.500 0.042 0.000 0.824 149 K HN 0.689 nan 8.250 nan 0.000 0.510 150 G N 2.851 111.672 108.800 0.035 0.000 2.295 150 G HA2 -0.205 3.758 3.960 0.005 0.000 0.287 150 G HA3 -0.205 3.758 3.960 0.005 0.000 0.287 150 G C -0.497 174.433 174.900 0.051 0.000 1.055 150 G CA -0.168 44.953 45.100 0.035 0.000 0.922 150 G HN 0.243 nan 8.290 nan 0.000 0.503 151 N N 0.692 119.429 118.700 0.061 0.000 2.868 151 N HA 0.234 4.977 4.740 0.005 0.000 0.252 151 N C 1.486 177.064 175.510 0.113 0.000 1.130 151 N CA -0.695 52.414 53.050 0.099 0.000 1.026 151 N CB 1.026 39.568 38.487 0.091 0.000 1.335 151 N HN 0.217 nan 8.380 nan 0.000 0.516 152 L N 1.745 123.032 121.223 0.106 0.000 2.017 152 L HA -0.079 4.264 4.340 0.005 0.000 0.208 152 L C 1.968 178.956 176.870 0.196 0.000 1.073 152 L CA 1.803 56.708 54.840 0.108 0.000 0.745 152 L CB -0.349 41.771 42.059 0.102 0.000 0.894 152 L HN 0.435 nan 8.230 nan 0.000 0.432 153 K N -0.933 119.574 120.400 0.178 0.000 2.097 153 K HA -0.249 4.073 4.320 0.005 0.000 0.206 153 K C 2.086 178.826 176.600 0.233 0.000 1.049 153 K CA 1.678 58.044 56.287 0.130 0.000 0.933 153 K CB -0.047 32.341 32.500 -0.186 0.000 0.717 153 K HN 0.149 nan 8.250 nan 0.000 0.442 154 M N 1.015 120.795 119.600 0.300 0.000 2.175 154 M HA -0.043 4.440 4.480 0.005 0.000 0.264 154 M C 1.586 177.981 176.300 0.159 0.000 1.063 154 M CA 1.381 56.836 55.300 0.258 0.000 1.119 154 M CB -0.076 32.621 32.600 0.163 0.000 1.377 154 M HN 0.172 nan 8.290 nan 0.000 0.415 155 I N -0.782 119.850 120.570 0.104 0.000 2.163 155 I HA -0.361 3.811 4.170 0.005 0.000 0.243 155 I C 2.351 178.480 176.117 0.021 0.000 1.085 155 I CA 1.204 62.516 61.300 0.020 0.000 1.347 155 I CB -0.798 37.167 38.000 -0.057 0.000 1.044 155 I HN 0.375 nan 8.210 nan 0.000 0.408 156 H N 0.442 119.546 119.070 0.057 0.000 2.352 156 H HA -0.131 4.428 4.556 0.005 0.000 0.299 156 H C 2.437 177.822 175.328 0.095 0.000 1.097 156 H CA 1.747 57.826 56.048 0.052 0.000 1.311 156 H CB -0.105 29.667 29.762 0.016 0.000 1.377 156 H HN 0.353 nan 8.280 nan 0.000 0.504 157 I N 0.478 121.201 120.570 0.255 0.000 2.163 157 I HA -0.273 3.900 4.170 0.005 0.000 0.240 157 I C 2.520 178.831 176.117 0.323 0.000 1.081 157 I CA 0.854 62.323 61.300 0.282 0.000 1.353 157 I CB -0.267 37.899 38.000 0.277 0.000 1.054 157 I HN 0.101 nan 8.210 nan 0.000 0.407 158 L N 0.161 121.514 121.223 0.218 0.000 2.079 158 L HA -0.249 4.094 4.340 0.005 0.000 0.210 158 L C 2.507 179.461 176.870 0.140 0.000 1.081 158 L CA 1.377 56.318 54.840 0.168 0.000 0.752 158 L CB -0.566 41.539 42.059 0.077 0.000 0.896 158 L HN 0.292 nan 8.230 nan 0.000 0.433 159 L N -1.765 119.520 121.223 0.104 0.000 2.093 159 L HA -0.245 4.098 4.340 0.005 0.000 0.208 159 L C 2.617 179.522 176.870 0.058 0.000 1.085 159 L CA 1.126 56.000 54.840 0.057 0.000 0.755 159 L CB -0.649 41.424 42.059 0.024 0.000 0.904 159 L HN 0.210 nan 8.230 nan 0.000 0.435 160 Y N 0.032 120.312 120.300 -0.034 0.000 2.181 160 Y HA -0.275 4.277 4.550 0.004 0.000 0.288 160 Y C 1.740 177.473 175.900 -0.278 0.000 1.146 160 Y CA 1.483 59.481 58.100 -0.171 0.000 1.164 160 Y CB -0.257 38.055 38.460 -0.245 0.000 0.982 160 Y HN 0.078 nan 8.280 nan 0.000 0.515 161 Y N 1.427 121.716 120.300 -0.019 0.000 2.470 161 Y HA 0.188 4.741 4.550 0.004 0.000 0.302 161 Y C 0.424 176.274 175.900 -0.082 0.000 1.194 161 Y CA -0.336 57.710 58.100 -0.090 0.000 1.271 161 Y CB -0.181 38.289 38.460 0.017 0.000 1.092 161 Y HN -0.036 nan 8.280 nan 0.000 0.513 162 K N -1.490 118.904 120.400 -0.010 0.000 3.251 162 K HA -0.173 4.150 4.320 0.005 0.000 0.282 162 K C 0.101 176.706 176.600 0.008 0.000 1.201 162 K CA 0.764 57.038 56.287 -0.022 0.000 0.827 162 K CB -1.946 30.530 32.500 -0.040 0.000 1.286 162 K HN 0.333 nan 8.250 nan 0.000 0.503 163 A N 1.195 124.031 122.820 0.027 0.000 2.462 163 A HA 0.364 4.687 4.320 0.005 0.000 0.243 163 A C 0.854 178.435 177.584 -0.004 0.000 1.076 163 A CA 0.662 52.708 52.037 0.014 0.000 0.773 163 A CB 0.555 19.567 19.000 0.018 0.000 1.010 163 A HN 0.411 nan 8.150 nan 0.000 0.493 164 S N 0.813 116.510 115.700 -0.006 0.000 2.580 164 S HA 0.293 4.766 4.470 0.005 0.000 0.274 164 S C 1.279 175.860 174.600 -0.031 0.000 1.329 164 S CA 0.233 58.426 58.200 -0.011 0.000 1.036 164 S CB 0.520 63.721 63.200 0.002 0.000 0.919 164 S HN 1.226 nan 8.310 nan 0.000 0.515 165 T N 0.934 115.466 114.554 -0.037 0.000 3.060 165 T HA 0.256 4.609 4.350 0.005 0.000 0.249 165 T C 0.608 175.271 174.700 -0.063 0.000 1.079 165 T CA -0.088 61.973 62.100 -0.064 0.000 1.013 165 T CB -0.244 68.590 68.868 -0.058 0.000 0.975 165 T HN 0.596 nan 8.240 nan 0.000 0.518 166 N N 0.636 119.322 118.700 -0.024 0.000 2.197 166 N HA 0.355 5.098 4.740 0.005 0.000 0.228 166 N C -0.359 175.177 175.510 0.044 0.000 1.212 166 N CA -0.216 52.840 53.050 0.009 0.000 0.883 166 N CB 0.799 39.299 38.487 0.022 0.000 1.107 166 N HN 0.441 nan 8.380 nan 0.000 0.519 167 I N 1.812 122.411 120.570 0.048 0.000 2.533 167 I HA -0.038 4.135 4.170 0.005 0.000 0.284 167 I C 0.500 176.741 176.117 0.207 0.000 1.109 167 I CA 0.297 61.669 61.300 0.119 0.000 1.412 167 I CB 0.528 38.618 38.000 0.149 0.000 1.396 167 I HN -0.169 nan 8.210 nan 0.000 0.543 168 Q N 5.257 125.158 119.800 0.168 0.000 2.241 168 Q HA 0.183 4.526 4.340 0.005 0.000 0.254 168 Q C -0.438 175.634 176.000 0.119 0.000 0.917 168 Q CA -0.923 54.984 55.803 0.173 0.000 0.919 168 Q CB 1.572 30.366 28.738 0.094 0.000 1.237 168 Q HN 0.591 nan 8.270 nan 0.000 0.434 169 D N 0.354 120.793 120.400 0.065 0.000 2.325 169 D HA -0.058 4.585 4.640 0.005 0.000 0.262 169 D C 1.007 177.297 176.300 -0.017 0.000 1.263 169 D CA -0.044 53.907 54.000 -0.081 0.000 1.020 169 D CB 0.088 40.733 40.800 -0.259 0.000 1.117 169 D HN 0.552 nan 8.370 nan 0.000 0.545 170 T N -3.288 111.266 114.554 0.000 0.000 3.035 170 T HA -0.068 4.285 4.350 0.005 0.000 0.268 170 T C 0.990 175.690 174.700 -0.001 0.000 1.109 170 T CA 0.778 62.891 62.100 0.021 0.000 1.119 170 T CB -0.420 68.490 68.868 0.070 0.000 0.900 170 T HN 0.558 nan 8.240 nan 0.000 0.503 171 E N 1.047 121.233 120.200 -0.025 0.000 2.465 171 E HA 0.373 4.726 4.350 0.005 0.000 0.191 171 E C 1.460 178.018 176.600 -0.071 0.000 1.053 171 E CA 0.031 56.404 56.400 -0.045 0.000 0.869 171 E CB -0.038 29.627 29.700 -0.058 0.000 0.977 171 E HN 0.592 nan 8.360 nan 0.000 0.483 172 G N 2.073 110.842 108.800 -0.052 0.000 2.162 172 G HA2 -0.243 3.719 3.960 0.005 0.000 0.260 172 G HA3 -0.243 3.719 3.960 0.005 0.000 0.260 172 G C -0.078 174.745 174.900 -0.128 0.000 0.976 172 G CA -0.204 44.860 45.100 -0.060 0.000 0.655 172 G HN 0.202 nan 8.290 nan 0.000 0.533 173 N N 1.526 120.148 118.700 -0.129 0.000 2.488 173 N HA 0.433 5.176 4.740 0.005 0.000 0.274 173 N C 0.896 176.536 175.510 0.215 0.000 1.111 173 N CA 0.780 53.745 53.050 -0.140 0.000 0.974 173 N CB 1.253 39.702 38.487 -0.062 0.000 1.089 173 N HN 0.595 nan 8.380 nan 0.000 0.465 174 T N -1.019 113.732 114.554 0.328 0.000 2.824 174 T HA 0.293 4.646 4.350 0.005 0.000 0.277 174 T C -1.746 172.960 174.700 0.010 0.000 0.975 174 T CA -1.565 60.642 62.100 0.179 0.000 0.966 174 T CB 1.335 70.284 68.868 0.135 0.000 1.054 174 T HN 0.118 nan 8.240 nan 0.000 0.533 175 P HA -0.037 nan 4.420 nan 0.000 0.218 175 P C 1.601 178.855 177.300 -0.075 0.000 1.148 175 P CA 0.300 63.252 63.100 -0.247 0.000 0.822 175 P CB -0.046 31.457 31.700 -0.327 0.000 0.784 176 L N -1.168 120.013 121.223 -0.070 0.000 2.056 176 L HA -0.174 4.169 4.340 0.005 0.000 0.207 176 L C 2.124 178.959 176.870 -0.058 0.000 1.078 176 L CA 2.034 56.826 54.840 -0.081 0.000 0.749 176 L CB -1.350 40.630 42.059 -0.133 0.000 0.901 176 L HN 0.019 nan 8.230 nan 0.000 0.433 177 H N -1.587 117.468 119.070 -0.024 0.000 2.353 177 H HA -0.187 4.370 4.556 0.001 0.000 0.298 177 H C 1.959 177.290 175.328 0.004 0.000 1.103 177 H CA 2.045 58.091 56.048 -0.004 0.000 1.293 177 H CB -0.140 29.634 29.762 0.019 0.000 1.372 177 H HN 0.197 nan 8.280 nan 0.000 0.501 178 L N 0.053 121.364 121.223 0.148 0.000 2.056 178 L HA -0.062 4.281 4.340 0.005 0.000 0.207 178 L C 2.554 179.454 176.870 0.051 0.000 1.078 178 L CA 1.628 56.526 54.840 0.097 0.000 0.749 178 L CB -1.055 41.070 42.059 0.110 0.000 0.901 178 L HN 0.320 nan 8.230 nan 0.000 0.433 179 A N -1.486 121.348 122.820 0.024 0.000 1.877 179 A HA -0.238 4.085 4.320 0.005 0.000 0.216 179 A C 2.474 180.058 177.584 -0.000 0.000 1.186 179 A CA 1.942 53.980 52.037 0.003 0.000 0.620 179 A CB -1.279 17.708 19.000 -0.022 0.000 0.822 179 A HN 0.524 nan 8.150 nan 0.000 0.443 180 C N -0.914 118.382 119.300 -0.007 0.000 2.453 180 C HA -0.073 4.390 4.460 0.005 0.000 0.277 180 C C 2.495 177.490 174.990 0.009 0.000 1.262 180 C CA 1.206 60.217 59.018 -0.012 0.000 1.718 180 C CB -1.167 26.550 27.740 -0.038 0.000 2.031 180 C HN 0.718 nan 8.230 nan 0.000 0.480 181 D N 0.515 120.934 120.400 0.031 0.000 2.144 181 D HA -0.125 4.518 4.640 0.005 0.000 0.199 181 D C 1.804 178.118 176.300 0.023 0.000 0.984 181 D CA 1.261 55.281 54.000 0.033 0.000 0.834 181 D CB -0.195 40.634 40.800 0.048 0.000 0.955 181 D HN 0.450 nan 8.370 nan 0.000 0.465 182 E N 0.009 120.223 120.200 0.023 0.000 2.465 182 E HA 0.100 4.453 4.350 0.005 0.000 0.191 182 E C -0.357 176.251 176.600 0.014 0.000 1.053 182 E CA 0.003 56.414 56.400 0.019 0.000 0.869 182 E CB 0.075 29.789 29.700 0.023 0.000 0.977 182 E HN 0.207 nan 8.360 nan 0.000 0.483 183 E N 0.603 120.809 120.200 0.009 0.000 2.389 183 E HA -0.227 4.126 4.350 0.005 0.000 0.243 183 E C -0.708 175.895 176.600 0.004 0.000 1.154 183 E CA 0.086 56.489 56.400 0.005 0.000 0.723 183 E CB -0.600 29.103 29.700 0.006 0.000 1.261 183 E HN 0.115 nan 8.360 nan 0.000 0.390 184 R N 0.616 121.118 120.500 0.003 0.000 2.870 184 R HA 0.148 4.490 4.340 0.005 0.000 0.254 184 R C 1.094 177.391 176.300 -0.005 0.000 1.392 184 R CA -0.148 55.954 56.100 0.003 0.000 1.322 184 R CB 0.157 30.460 30.300 0.005 0.000 1.205 184 R HN 0.017 nan 8.270 nan 0.000 0.597 185 V N 1.271 121.182 119.914 -0.004 0.000 2.270 185 V HA -0.208 3.915 4.120 0.005 0.000 0.245 185 V C 1.958 178.044 176.094 -0.013 0.000 1.043 185 V CA 1.571 63.865 62.300 -0.011 0.000 1.014 185 V CB -0.079 31.739 31.823 -0.007 0.000 0.645 185 V HN 0.470 nan 8.190 nan 0.000 0.447 186 E N 0.113 120.310 120.200 -0.005 0.000 2.150 186 E HA -0.198 4.154 4.350 0.005 0.000 0.193 186 E C 2.180 178.770 176.600 -0.016 0.000 0.985 186 E CA 1.025 57.422 56.400 -0.004 0.000 0.814 186 E CB -0.196 29.511 29.700 0.011 0.000 0.752 186 E HN 0.664 nan 8.360 nan 0.000 0.466 187 E N 1.084 121.274 120.200 -0.017 0.000 2.110 187 E HA -0.096 4.257 4.350 0.005 0.000 0.193 187 E C 1.938 178.507 176.600 -0.051 0.000 0.988 187 E CA 1.266 57.645 56.400 -0.035 0.000 0.804 187 E CB -0.312 29.376 29.700 -0.020 0.000 0.745 187 E HN 0.263 nan 8.360 nan 0.000 0.458 188 A N 1.143 123.937 122.820 -0.043 0.000 1.898 188 A HA -0.196 4.127 4.320 0.005 0.000 0.216 188 A C 1.892 179.439 177.584 -0.061 0.000 1.181 188 A CA 1.469 53.473 52.037 -0.056 0.000 0.620 188 A CB -0.303 18.666 19.000 -0.052 0.000 0.819 188 A HN 0.077 nan 8.150 nan 0.000 0.442 189 K N -0.770 119.601 120.400 -0.048 0.000 2.074 189 K HA -0.179 4.144 4.320 0.005 0.000 0.209 189 K C 1.933 178.503 176.600 -0.051 0.000 1.048 189 K CA 1.527 57.788 56.287 -0.044 0.000 0.926 189 K CB -0.449 32.034 32.500 -0.029 0.000 0.713 189 K HN 0.408 nan 8.250 nan 0.000 0.444 190 L N 1.610 122.795 121.223 -0.063 0.000 1.994 190 L HA -0.152 4.191 4.340 0.005 0.000 0.208 190 L C 1.960 178.771 176.870 -0.099 0.000 1.071 190 L CA 1.502 56.285 54.840 -0.095 0.000 0.745 190 L CB -0.542 41.414 42.059 -0.172 0.000 0.892 190 L HN 0.129 nan 8.230 nan 0.000 0.431 191 L N -1.340 119.825 121.223 -0.097 0.000 1.990 191 L HA -0.280 4.063 4.340 0.005 0.000 0.213 191 L C 2.468 179.291 176.870 -0.077 0.000 1.072 191 L CA 1.561 56.347 54.840 -0.090 0.000 0.755 191 L CB -0.773 41.233 42.059 -0.089 0.000 0.889 191 L HN 0.153 nan 8.230 nan 0.000 0.432 192 V N -1.076 118.793 119.914 -0.076 0.000 2.490 192 V HA -0.254 3.869 4.120 0.005 0.000 0.250 192 V C 2.461 178.524 176.094 -0.052 0.000 1.061 192 V CA 1.935 64.191 62.300 -0.073 0.000 1.064 192 V CB -0.245 31.529 31.823 -0.082 0.000 0.670 192 V HN 0.394 nan 8.190 nan 0.000 0.461 193 S N -0.943 114.729 115.700 -0.047 0.000 2.447 193 S HA -0.162 4.310 4.470 0.005 0.000 0.233 193 S C 1.716 176.301 174.600 -0.026 0.000 1.006 193 S CA 0.870 59.051 58.200 -0.031 0.000 0.957 193 S CB -0.168 63.017 63.200 -0.025 0.000 0.773 193 S HN 0.513 nan 8.310 nan 0.000 0.507 194 Q N -0.049 119.729 119.800 -0.037 0.000 2.189 194 Q HA 0.381 4.723 4.340 0.005 0.000 0.221 194 Q C 0.785 176.768 176.000 -0.028 0.000 0.848 194 Q CA 0.222 56.007 55.803 -0.031 0.000 1.007 194 Q CB 0.313 29.027 28.738 -0.041 0.000 1.116 194 Q HN 0.452 nan 8.270 nan 0.000 0.481 195 G N -1.010 107.773 108.800 -0.027 0.000 2.134 195 G HA2 -0.177 3.786 3.960 0.005 0.000 0.209 195 G HA3 -0.177 3.786 3.960 0.005 0.000 0.209 195 G C 0.109 174.995 174.900 -0.024 0.000 0.993 195 G CA -0.099 44.990 45.100 -0.018 0.000 0.669 195 G HN 0.576 nan 8.290 nan 0.000 0.519 196 A N 0.128 122.921 122.820 -0.046 0.000 2.401 196 A HA 0.747 5.069 4.320 0.005 0.000 0.259 196 A C 0.856 178.398 177.584 -0.069 0.000 1.103 196 A CA 0.931 52.933 52.037 -0.058 0.000 0.789 196 A CB 0.837 19.789 19.000 -0.081 0.000 1.035 196 A HN 1.626 nan 8.150 nan 0.000 0.491 197 S N 1.334 117.001 115.700 -0.055 0.000 2.523 197 S HA 0.342 4.815 4.470 0.005 0.000 0.275 197 S C 0.880 175.363 174.600 -0.195 0.000 1.281 197 S CA -0.309 57.856 58.200 -0.058 0.000 1.050 197 S CB -0.049 63.182 63.200 0.050 0.000 0.937 197 S HN 0.842 nan 8.310 nan 0.000 0.492 198 I N 2.250 122.562 120.570 -0.429 0.000 3.812 198 I HA 0.254 4.427 4.170 0.005 0.000 0.320 198 I C -0.076 175.695 176.117 -0.577 0.000 1.276 198 I CA 0.127 61.098 61.300 -0.548 0.000 1.164 198 I CB -0.310 37.319 38.000 -0.619 0.000 1.009 198 I HN 0.556 nan 8.210 nan 0.000 0.431 199 Y N 1.166 121.444 120.300 -0.038 0.000 2.444 199 Y HA 0.449 5.002 4.550 0.006 0.000 0.252 199 Y C 1.175 177.084 175.900 0.015 0.000 1.091 199 Y CA -1.014 57.079 58.100 -0.011 0.000 1.276 199 Y CB 0.085 38.542 38.460 -0.004 0.000 1.170 199 Y HN 0.025 nan 8.280 nan 0.000 0.517 200 I N 2.146 122.796 120.570 0.133 0.000 2.598 200 I HA -0.030 4.143 4.170 0.005 0.000 0.284 200 I C 0.173 176.419 176.117 0.215 0.000 1.140 200 I CA 0.513 61.909 61.300 0.159 0.000 1.420 200 I CB 0.405 38.500 38.000 0.159 0.000 1.387 200 I HN 0.128 nan 8.210 nan 0.000 0.553 201 E N 5.761 126.067 120.200 0.177 0.000 2.216 201 E HA 0.147 4.499 4.350 0.005 0.000 0.279 201 E C -0.413 176.250 176.600 0.105 0.000 0.997 201 E CA -0.692 55.809 56.400 0.169 0.000 0.817 201 E CB 1.236 30.999 29.700 0.104 0.000 1.096 201 E HN 0.575 nan 8.360 nan 0.000 0.393 202 N N 2.030 120.742 118.700 0.020 0.000 2.385 202 N HA 0.004 4.747 4.740 0.005 0.000 0.291 202 N C 0.582 176.061 175.510 -0.051 0.000 1.298 202 N CA -0.163 52.802 53.050 -0.142 0.000 0.955 202 N CB 0.437 38.682 38.487 -0.402 0.000 1.096 202 N HN 0.233 nan 8.380 nan 0.000 0.543 203 K N -0.866 119.497 120.400 -0.062 0.000 2.296 203 K HA 0.043 4.366 4.320 0.005 0.000 0.200 203 K C 0.598 177.189 176.600 -0.016 0.000 1.048 203 K CA 0.724 56.994 56.287 -0.028 0.000 0.966 203 K CB 0.023 32.506 32.500 -0.029 0.000 0.754 203 K HN 0.546 nan 8.250 nan 0.000 0.466 204 E N 0.690 120.879 120.200 -0.019 0.000 2.463 204 E HA -0.056 4.297 4.350 0.005 0.000 0.191 204 E C -0.770 175.838 176.600 0.015 0.000 1.083 204 E CA 0.113 56.513 56.400 -0.001 0.000 0.872 204 E CB 0.196 29.895 29.700 -0.001 0.000 0.966 204 E HN 0.227 nan 8.360 nan 0.000 0.491 205 E N 0.238 120.450 120.200 0.020 0.000 2.637 205 E HA -0.225 4.128 4.350 0.005 0.000 0.265 205 E C -0.711 175.925 176.600 0.061 0.000 1.073 205 E CA 0.575 56.998 56.400 0.039 0.000 0.778 205 E CB -1.283 28.436 29.700 0.032 0.000 1.362 205 E HN 0.177 nan 8.360 nan 0.000 0.413 206 K N 1.045 121.494 120.400 0.081 0.000 2.182 206 K HA 0.358 4.680 4.320 0.005 0.000 0.262 206 K C 0.443 177.184 176.600 0.234 0.000 0.957 206 K CA -0.244 56.113 56.287 0.118 0.000 0.842 206 K CB 1.498 34.060 32.500 0.104 0.000 1.099 206 K HN 0.175 nan 8.250 nan 0.000 0.438 207 T N -0.732 113.909 114.554 0.146 0.000 2.816 207 T HA 0.178 4.531 4.350 0.005 0.000 0.282 207 T C -1.819 172.807 174.700 -0.123 0.000 0.993 207 T CA -1.676 60.463 62.100 0.065 0.000 0.994 207 T CB 0.795 69.657 68.868 -0.011 0.000 1.025 207 T HN 0.190 nan 8.240 nan 0.000 0.529 208 P HA -0.038 nan 4.420 nan 0.000 0.216 208 P C 1.744 178.926 177.300 -0.196 0.000 1.150 208 P CA 1.014 63.816 63.100 -0.497 0.000 0.843 208 P CB -0.167 31.226 31.700 -0.511 0.000 0.787 209 L N -1.040 120.087 121.223 -0.160 0.000 2.083 209 L HA -0.203 4.140 4.340 0.005 0.000 0.209 209 L C 2.302 179.146 176.870 -0.043 0.000 1.083 209 L CA 1.615 56.399 54.840 -0.093 0.000 0.752 209 L CB -1.024 40.981 42.059 -0.089 0.000 0.899 209 L HN 0.072 nan 8.230 nan 0.000 0.433 210 Q N -0.863 118.926 119.800 -0.019 0.000 2.378 210 Q HA -0.057 4.286 4.340 0.005 0.000 0.205 210 Q C 2.158 178.174 176.000 0.027 0.000 0.954 210 Q CA 0.509 56.320 55.803 0.012 0.000 0.901 210 Q CB 0.269 29.026 28.738 0.031 0.000 0.981 210 Q HN 0.335 nan 8.270 nan 0.000 0.483 211 V N 0.590 120.524 119.914 0.034 0.000 3.052 211 V HA 0.044 4.167 4.120 0.005 0.000 0.254 211 V C 0.930 177.036 176.094 0.020 0.000 1.100 211 V CA 0.471 62.801 62.300 0.051 0.000 1.112 211 V CB -0.296 31.597 31.823 0.116 0.000 0.738 211 V HN 0.251 nan 8.190 nan 0.000 0.469 212 A N 0.763 123.580 122.820 -0.005 0.000 2.511 212 A HA 0.316 4.639 4.320 0.005 0.000 0.242 212 A C 0.257 177.838 177.584 -0.005 0.000 1.069 212 A CA 0.159 52.188 52.037 -0.013 0.000 0.763 212 A CB 0.057 19.038 19.000 -0.032 0.000 1.001 212 A HN 0.383 nan 8.150 nan 0.000 0.498 213 K N 0.904 121.302 120.400 -0.003 0.000 2.109 213 K HA 0.670 4.993 4.320 0.005 0.000 0.243 213 K C 1.202 177.800 176.600 -0.004 0.000 1.006 213 K CA 0.817 57.104 56.287 -0.001 0.000 0.917 213 K CB 0.872 33.374 32.500 0.003 0.000 1.081 213 K HN 1.467 nan 8.250 nan 0.000 0.468 214 G N 0.312 109.111 108.800 -0.002 0.000 2.561 214 G HA2 -0.292 3.671 3.960 0.005 0.000 0.289 214 G HA3 -0.292 3.671 3.960 0.005 0.000 0.289 214 G C 0.677 175.574 174.900 -0.005 0.000 1.169 214 G CA 0.072 45.170 45.100 -0.003 0.000 0.980 214 G HN 0.799 nan 8.290 nan 0.000 0.550 215 G N -0.753 108.043 108.800 -0.007 0.000 3.277 215 G HA2 0.456 4.419 3.960 0.005 0.000 0.243 215 G HA3 0.456 4.419 3.960 0.005 0.000 0.243 215 G C 1.515 176.406 174.900 -0.015 0.000 1.107 215 G CA 1.192 46.286 45.100 -0.010 0.000 0.771 215 G HN 0.998 nan 8.290 nan 0.000 0.544 216 L N 1.551 122.764 121.223 -0.017 0.000 2.083 216 L HA 0.152 4.494 4.340 0.005 0.000 0.209 216 L C 2.597 179.447 176.870 -0.034 0.000 1.083 216 L CA 2.320 57.146 54.840 -0.024 0.000 0.752 216 L CB -0.714 41.330 42.059 -0.025 0.000 0.899 216 L HN 0.131 nan 8.230 nan 0.000 0.433 217 G N -0.346 108.434 108.800 -0.034 0.000 2.446 217 G HA2 -0.260 3.703 3.960 0.005 0.000 0.217 217 G HA3 -0.260 3.703 3.960 0.005 0.000 0.217 217 G C 1.628 176.503 174.900 -0.042 0.000 1.168 217 G CA 1.072 46.145 45.100 -0.043 0.000 0.771 217 G HN 0.400 nan 8.290 nan 0.000 0.551 218 L N 0.092 121.298 121.223 -0.028 0.000 2.046 218 L HA -0.078 4.265 4.340 0.005 0.000 0.208 218 L C 2.850 179.705 176.870 -0.025 0.000 1.077 218 L CA 0.666 55.492 54.840 -0.022 0.000 0.747 218 L CB -0.384 41.667 42.059 -0.013 0.000 0.896 218 L HN 0.141 nan 8.230 nan 0.000 0.432 219 I N -0.046 120.508 120.570 -0.026 0.000 2.264 219 I HA -0.295 3.878 4.170 0.005 0.000 0.248 219 I C 2.489 178.584 176.117 -0.036 0.000 1.111 219 I CA 1.472 62.757 61.300 -0.026 0.000 1.382 219 I CB -1.053 36.933 38.000 -0.023 0.000 1.060 219 I HN 0.209 nan 8.210 nan 0.000 0.418 220 L N -0.025 121.167 121.223 -0.051 0.000 2.072 220 L HA -0.180 4.163 4.340 0.005 0.000 0.205 220 L C 2.517 179.341 176.870 -0.077 0.000 1.079 220 L CA 1.115 55.913 54.840 -0.070 0.000 0.752 220 L CB -0.624 41.378 42.059 -0.095 0.000 0.906 220 L HN 0.194 nan 8.230 nan 0.000 0.436 221 K N 1.146 121.503 120.400 -0.072 0.000 2.063 221 K HA -0.233 4.090 4.320 0.005 0.000 0.208 221 K C 2.248 178.832 176.600 -0.028 0.000 1.048 221 K CA 1.836 58.088 56.287 -0.059 0.000 0.928 221 K CB 0.048 32.526 32.500 -0.038 0.000 0.713 221 K HN 0.281 nan 8.250 nan 0.000 0.442 222 R N 0.010 120.497 120.500 -0.022 0.000 2.090 222 R HA 0.016 4.358 4.340 0.005 0.000 0.228 222 R C 2.202 178.496 176.300 -0.010 0.000 1.110 222 R CA 1.578 57.673 56.100 -0.010 0.000 0.973 222 R CB -0.712 29.583 30.300 -0.008 0.000 0.869 222 R HN 0.135 nan 8.270 nan 0.000 0.440 223 M N 0.628 120.216 119.600 -0.021 0.000 2.106 223 M HA -0.179 4.304 4.480 0.005 0.000 0.259 223 M C 2.170 178.462 176.300 -0.013 0.000 1.068 223 M CA 1.890 57.178 55.300 -0.020 0.000 1.100 223 M CB -0.165 32.416 32.600 -0.032 0.000 1.351 223 M HN 0.237 nan 8.290 nan 0.000 0.404 224 V N -0.657 119.247 119.914 -0.016 0.000 2.500 224 V HA -0.147 3.975 4.120 0.005 0.000 0.243 224 V C 1.377 177.494 176.094 0.038 0.000 1.039 224 V CA 1.662 63.966 62.300 0.007 0.000 1.053 224 V CB -0.011 31.808 31.823 -0.007 0.000 0.695 224 V HN 0.503 nan 8.190 nan 0.000 0.463 225 E N -0.008 120.216 120.200 0.040 0.000 2.430 225 E HA 0.449 4.802 4.350 0.005 0.000 0.253 225 E C 0.767 177.381 176.600 0.024 0.000 0.903 225 E CA 0.390 56.817 56.400 0.045 0.000 1.082 225 E CB -0.126 29.613 29.700 0.064 0.000 1.751 225 E HN 0.523 nan 8.360 nan 0.000 0.530 226 G N 0.000 108.812 108.800 0.019 0.000 5.446 226 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 226 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 226 G CA 0.000 45.107 45.100 0.012 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925