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 3mw8_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKLLLTRPE GKNAAXASAL DALAIPYLVE PLLSVEAAAV TQAQLDELSR DATA SEQUENCE ADILIFISTS AVSFATPWLK DQWPKATYYA VGDATADALA LQGITAERSP DATA SEQUENCE XXXQATEGLL TLPSLEQVSG KQIVIVRGKG GREAXADGLR LRGANVSYLE DATA SEQUENCE VYQRACPPLD APASVSRWQS FGIDTIVVTS GEVLENLINL VPKDSFAWLR DATA SEQUENCE DCHIIVPSAR VETQARKKGL RRVTNAGAAN QAAVLDALG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.918 174.900 0.030 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 L N 2.628 123.968 121.223 0.194 0.000 2.317 3 L HA 0.504 4.846 4.340 0.004 0.000 0.281 3 L C -0.819 176.078 176.870 0.045 0.000 1.024 3 L CA -0.664 54.231 54.840 0.092 0.000 0.810 3 L CB 1.334 43.428 42.059 0.058 0.000 1.240 3 L HN 0.528 nan 8.230 nan 0.000 0.427 4 L N 4.295 125.468 121.223 -0.083 0.000 2.282 4 L HA 0.544 4.887 4.340 0.004 0.000 0.288 4 L C -1.024 175.746 176.870 -0.166 0.000 1.033 4 L CA 0.033 54.751 54.840 -0.203 0.000 0.807 4 L CB 0.779 42.564 42.059 -0.457 0.000 1.209 4 L HN 0.403 nan 8.230 nan 0.000 0.423 5 L N 4.742 125.894 121.223 -0.118 0.000 2.295 5 L HA 0.519 4.861 4.340 0.004 0.000 0.285 5 L C 0.626 177.443 176.870 -0.089 0.000 1.035 5 L CA -0.250 54.532 54.840 -0.096 0.000 0.806 5 L CB 1.612 43.624 42.059 -0.078 0.000 1.214 5 L HN 0.794 nan 8.230 nan 0.000 0.426 6 T N -1.783 112.725 114.554 -0.076 0.000 3.144 6 T HA 0.243 4.595 4.350 0.004 0.000 0.290 6 T C 0.689 175.378 174.700 -0.019 0.000 0.966 6 T CA -0.545 61.525 62.100 -0.051 0.000 0.907 6 T CB 0.157 68.985 68.868 -0.067 0.000 1.152 6 T HN 0.403 nan 8.240 nan 0.000 0.532 7 R N 1.887 122.374 120.500 -0.022 0.000 2.774 7 R HA 0.361 4.703 4.340 0.004 0.000 0.269 7 R C -2.590 173.715 176.300 0.008 0.000 1.068 7 R CA -1.654 54.442 56.100 -0.008 0.000 1.180 7 R CB -0.366 29.924 30.300 -0.017 0.000 1.077 7 R HN 0.166 nan 8.270 nan 0.000 0.513 8 P HA -0.105 nan 4.420 nan 0.000 0.266 8 P C -0.679 176.636 177.300 0.025 0.000 1.193 8 P CA 0.202 63.319 63.100 0.027 0.000 0.770 8 P CB 0.407 32.125 31.700 0.029 0.000 0.836 9 E N 1.984 122.205 120.200 0.034 0.000 2.765 9 E HA 0.091 4.443 4.350 0.004 0.000 0.256 9 E C 1.383 177.996 176.600 0.021 0.000 0.935 9 E CA 2.074 58.492 56.400 0.031 0.000 0.954 9 E CB -0.935 28.789 29.700 0.039 0.000 0.908 9 E HN 0.695 nan 8.360 nan 0.000 0.500 10 G N 4.486 113.295 108.800 0.015 0.000 2.195 10 G HA2 -0.309 3.653 3.960 0.004 0.000 0.246 10 G HA3 -0.309 3.653 3.960 0.004 0.000 0.246 10 G C 0.667 175.568 174.900 0.001 0.000 0.984 10 G CA 0.418 45.523 45.100 0.007 0.000 0.633 10 G HN 0.531 nan 8.290 nan 0.000 0.525 11 K N 0.077 120.477 120.400 -0.000 0.000 2.399 11 K HA 0.245 4.568 4.320 0.004 0.000 0.204 11 K C 0.871 177.459 176.600 -0.020 0.000 1.023 11 K CA -0.267 56.015 56.287 -0.008 0.000 1.127 11 K CB 0.195 32.693 32.500 -0.005 0.000 0.856 11 K HN 0.262 nan 8.250 nan 0.000 0.514 12 N N 0.479 119.166 118.700 -0.021 0.000 2.184 12 N HA 0.069 4.812 4.740 0.004 0.000 0.206 12 N C 1.199 176.674 175.510 -0.058 0.000 1.151 12 N CA 0.143 53.168 53.050 -0.042 0.000 0.878 12 N CB 0.974 39.443 38.487 -0.030 0.000 1.014 12 N HN 0.112 nan 8.380 nan 0.000 0.512 13 A N 1.156 123.954 122.820 -0.036 0.000 1.929 13 A HA 0.254 4.576 4.320 0.004 0.000 0.216 13 A C 1.494 179.045 177.584 -0.055 0.000 1.176 13 A CA 0.854 52.871 52.037 -0.033 0.000 0.628 13 A CB -0.286 18.707 19.000 -0.011 0.000 0.816 13 A HN 0.281 nan 8.150 nan 0.000 0.444 17 S N 0.992 116.615 115.700 -0.128 0.000 2.368 17 S HA 0.051 4.523 4.470 0.004 0.000 0.224 17 S C 2.223 176.794 174.600 -0.049 0.000 1.029 17 S CA 1.700 59.872 58.200 -0.047 0.000 0.988 17 S CB -0.362 62.821 63.200 -0.028 0.000 0.838 17 S HN 1.138 nan 8.310 nan 0.000 0.462 18 A N 1.648 124.420 122.820 -0.080 0.000 1.908 18 A HA -0.037 4.285 4.320 0.004 0.000 0.218 18 A C 2.109 179.661 177.584 -0.052 0.000 1.181 18 A CA 1.236 53.237 52.037 -0.060 0.000 0.627 18 A CB -0.773 18.186 19.000 -0.068 0.000 0.818 18 A HN 0.459 nan 8.150 nan 0.000 0.445 19 L N -0.540 120.617 121.223 -0.109 0.000 2.093 19 L HA -0.174 4.169 4.340 0.004 0.000 0.208 19 L C 2.072 178.996 176.870 0.091 0.000 1.085 19 L CA 1.251 56.064 54.840 -0.045 0.000 0.755 19 L CB -0.784 41.163 42.059 -0.187 0.000 0.904 19 L HN 0.313 nan 8.230 nan 0.000 0.435 20 D N 0.628 121.095 120.400 0.113 0.000 2.116 20 D HA -0.204 4.438 4.640 0.004 0.000 0.193 20 D C 2.235 178.587 176.300 0.087 0.000 0.998 20 D CA 1.688 55.783 54.000 0.159 0.000 0.836 20 D CB -0.049 40.832 40.800 0.134 0.000 0.951 20 D HN 0.339 nan 8.370 nan 0.000 0.449 21 A N 0.653 123.502 122.820 0.048 0.000 1.877 21 A HA -0.111 4.211 4.320 0.004 0.000 0.216 21 A C 2.323 179.927 177.584 0.034 0.000 1.186 21 A CA 0.956 53.012 52.037 0.032 0.000 0.620 21 A CB -0.793 18.216 19.000 0.014 0.000 0.822 21 A HN 0.223 nan 8.150 nan 0.000 0.443 22 L N -1.217 120.027 121.223 0.035 0.000 2.610 22 L HA 0.173 4.515 4.340 0.004 0.000 0.232 22 L C 1.483 178.383 176.870 0.051 0.000 1.149 22 L CA 0.461 55.322 54.840 0.036 0.000 0.872 22 L CB -0.318 41.758 42.059 0.028 0.000 0.992 22 L HN 0.569 nan 8.230 nan 0.000 0.447 23 A N 0.322 123.185 122.820 0.071 0.000 2.846 23 A HA -0.221 4.102 4.320 0.004 0.000 0.287 23 A C 0.211 177.849 177.584 0.091 0.000 1.469 23 A CA 0.519 52.602 52.037 0.077 0.000 0.757 23 A CB -2.502 16.526 19.000 0.048 0.000 1.033 23 A HN 0.340 nan 8.150 nan 0.000 0.516 24 I N 0.671 121.319 120.570 0.130 0.000 2.315 24 I HA 0.328 4.501 4.170 0.004 0.000 0.291 24 I C -2.018 174.251 176.117 0.253 0.000 1.006 24 I CA -2.351 59.039 61.300 0.150 0.000 1.265 24 I CB 1.404 39.477 38.000 0.122 0.000 1.387 24 I HN 0.077 nan 8.210 nan 0.000 0.475 25 P HA 0.153 nan 4.420 nan 0.000 0.271 25 P C -1.502 176.048 177.300 0.415 0.000 1.216 25 P CA 0.196 63.446 63.100 0.250 0.000 0.776 25 P CB 0.349 32.127 31.700 0.131 0.000 0.881 26 Y N -0.153 120.322 120.300 0.292 0.000 2.609 26 Y HA 0.715 5.268 4.550 0.004 0.000 0.336 26 Y C -1.995 173.811 175.900 -0.158 0.000 1.129 26 Y CA -1.443 56.716 58.100 0.099 0.000 1.040 26 Y CB 0.819 39.293 38.460 0.024 0.000 1.310 26 Y HN 0.081 nan 8.280 nan 0.000 0.460 27 L N 2.409 123.525 121.223 -0.178 0.000 2.341 27 L HA 0.808 5.150 4.340 0.004 0.000 0.267 27 L C -1.081 175.783 176.870 -0.010 0.000 1.009 27 L CA -1.543 53.138 54.840 -0.266 0.000 0.819 27 L CB 2.312 44.113 42.059 -0.431 0.000 1.323 27 L HN 0.595 nan 8.230 nan 0.000 0.425 28 V N 1.457 121.384 119.914 0.021 0.000 2.357 28 V HA 0.405 4.527 4.120 0.004 0.000 0.284 28 V C -0.650 175.463 176.094 0.033 0.000 1.018 28 V CA -0.392 61.935 62.300 0.044 0.000 0.841 28 V CB 1.400 33.275 31.823 0.087 0.000 0.991 28 V HN 0.670 nan 8.190 nan 0.000 0.437 29 E N 6.751 126.964 120.200 0.022 0.000 2.621 29 E HA 0.452 4.804 4.350 0.004 0.000 0.263 29 E C -2.933 173.709 176.600 0.071 0.000 1.033 29 E CA -2.093 54.362 56.400 0.092 0.000 0.778 29 E CB 1.952 31.793 29.700 0.235 0.000 1.426 29 E HN 0.358 nan 8.360 nan 0.000 0.394 30 P HA 0.031 nan 4.420 nan 0.000 0.264 30 P C 0.041 177.388 177.300 0.078 0.000 1.193 30 P CA 0.305 63.437 63.100 0.054 0.000 0.763 30 P CB 0.610 32.340 31.700 0.051 0.000 0.810 31 L N 2.308 123.570 121.223 0.065 0.000 2.808 31 L HA 0.315 4.657 4.340 0.004 0.000 0.246 31 L C 0.166 177.076 176.870 0.067 0.000 1.153 31 L CA -0.007 54.883 54.840 0.085 0.000 0.956 31 L CB 0.176 42.287 42.059 0.087 0.000 1.270 31 L HN 0.301 nan 8.230 nan 0.000 0.528 32 L N -0.068 121.188 121.223 0.055 0.000 2.445 32 L HA 0.672 5.014 4.340 0.004 0.000 0.262 32 L C -0.626 176.275 176.870 0.052 0.000 0.974 32 L CA -0.147 54.722 54.840 0.049 0.000 0.822 32 L CB 2.238 44.321 42.059 0.040 0.000 1.339 32 L HN 0.048 nan 8.230 nan 0.000 0.409 33 S N 2.343 118.076 115.700 0.054 0.000 2.596 33 S HA 0.867 5.339 4.470 0.004 0.000 0.270 33 S C -0.935 173.698 174.600 0.056 0.000 1.155 33 S CA -0.385 57.852 58.200 0.061 0.000 0.827 33 S CB 1.372 64.614 63.200 0.069 0.000 1.130 33 S HN 1.132 nan 8.310 nan 0.000 0.467 34 V N -0.537 119.410 119.914 0.056 0.000 2.547 34 V HA 0.931 5.053 4.120 0.004 0.000 0.299 34 V C -0.421 175.647 176.094 -0.043 0.000 1.040 34 V CA -0.623 61.673 62.300 -0.007 0.000 0.913 34 V CB 0.819 32.580 31.823 -0.104 0.000 0.992 34 V HN 1.207 nan 8.190 nan 0.000 0.449 35 E N 3.241 123.335 120.200 -0.177 0.000 2.433 35 E HA 0.803 5.155 4.350 0.004 0.000 0.273 35 E C -0.526 175.896 176.600 -0.296 0.000 0.950 35 E CA -1.200 55.135 56.400 -0.109 0.000 0.796 35 E CB 2.242 31.964 29.700 0.036 0.000 1.330 35 E HN 1.083 nan 8.360 nan 0.000 0.455 36 A N 0.805 123.635 122.820 0.017 0.000 2.477 36 A HA 0.520 4.842 4.320 0.004 0.000 0.246 36 A C 0.056 177.698 177.584 0.097 0.000 1.078 36 A CA 0.373 52.492 52.037 0.138 0.000 0.770 36 A CB 0.095 19.316 19.000 0.369 0.000 1.011 36 A HN 0.687 nan 8.150 nan 0.000 0.494 37 A N 1.570 124.457 122.820 0.111 0.000 2.281 37 A HA 0.764 5.086 4.320 0.004 0.000 0.329 37 A C 0.576 178.240 177.584 0.132 0.000 1.122 37 A CA -0.073 52.007 52.037 0.072 0.000 0.850 37 A CB 0.586 19.579 19.000 -0.013 0.000 1.207 37 A HN 2.186 nan 8.150 nan 0.000 0.495 38 A N 0.288 123.147 122.820 0.064 0.000 2.440 38 A HA 0.533 4.856 4.320 0.004 0.000 0.251 38 A C -0.247 177.281 177.584 -0.094 0.000 1.089 38 A CA -0.023 52.040 52.037 0.044 0.000 0.779 38 A CB -0.167 18.844 19.000 0.018 0.000 1.022 38 A HN 1.117 nan 8.150 nan 0.000 0.492 39 V N 2.418 122.175 119.914 -0.262 0.000 2.656 39 V HA 0.594 4.716 4.120 0.004 0.000 0.307 39 V C 0.528 176.346 176.094 -0.460 0.000 1.051 39 V CA -0.098 61.866 62.300 -0.561 0.000 0.893 39 V CB 2.111 33.129 31.823 -1.342 0.000 0.999 39 V HN 1.137 nan 8.190 nan 0.000 0.426 40 T N 0.715 115.084 114.554 -0.310 0.000 2.943 40 T HA 0.361 4.713 4.350 0.004 0.000 0.284 40 T C 0.693 175.291 174.700 -0.170 0.000 1.015 40 T CA -0.325 61.666 62.100 -0.181 0.000 1.042 40 T CB 1.817 70.617 68.868 -0.113 0.000 1.055 40 T HN 0.479 nan 8.240 nan 0.000 0.500 41 Q N 1.458 121.206 119.800 -0.088 0.000 2.096 41 Q HA -0.042 4.301 4.340 0.004 0.000 0.204 41 Q C 2.367 178.332 176.000 -0.057 0.000 0.982 41 Q CA 2.450 58.222 55.803 -0.051 0.000 0.850 41 Q CB -1.102 27.628 28.738 -0.012 0.000 0.901 41 Q HN 0.948 nan 8.270 nan 0.000 0.422 42 A N -0.004 122.781 122.820 -0.058 0.000 1.940 42 A HA -0.269 4.053 4.320 0.004 0.000 0.219 42 A C 2.021 179.565 177.584 -0.066 0.000 1.176 42 A CA 1.736 53.742 52.037 -0.052 0.000 0.631 42 A CB -0.592 18.379 19.000 -0.048 0.000 0.814 42 A HN 0.571 nan 8.150 nan 0.000 0.446 43 Q N -0.495 119.247 119.800 -0.097 0.000 2.084 43 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 43 Q C 2.116 178.054 176.000 -0.103 0.000 0.978 43 Q CA 1.479 57.214 55.803 -0.113 0.000 0.844 43 Q CB -0.339 28.298 28.738 -0.168 0.000 0.898 43 Q HN 0.700 nan 8.270 nan 0.000 0.426 44 L N 0.727 121.881 121.223 -0.116 0.000 2.017 44 L HA -0.231 4.111 4.340 0.004 0.000 0.208 44 L C 1.863 178.715 176.870 -0.029 0.000 1.073 44 L CA 1.015 55.814 54.840 -0.069 0.000 0.745 44 L CB -0.514 41.520 42.059 -0.042 0.000 0.894 44 L HN 0.206 nan 8.230 nan 0.000 0.432 45 D N -0.500 119.884 120.400 -0.028 0.000 2.117 45 D HA -0.194 4.448 4.640 0.004 0.000 0.197 45 D C 2.163 178.456 176.300 -0.011 0.000 0.987 45 D CA 1.435 55.428 54.000 -0.012 0.000 0.829 45 D CB -0.139 40.653 40.800 -0.013 0.000 0.961 45 D HN 0.226 nan 8.370 nan 0.000 0.460 46 E N 0.467 120.654 120.200 -0.023 0.000 2.150 46 E HA -0.083 4.269 4.350 0.004 0.000 0.193 46 E C 2.397 178.991 176.600 -0.011 0.000 0.985 46 E CA 0.239 56.627 56.400 -0.020 0.000 0.814 46 E CB -0.676 29.003 29.700 -0.033 0.000 0.752 46 E HN 0.416 nan 8.360 nan 0.000 0.466 47 L N 1.464 122.681 121.223 -0.010 0.000 2.189 47 L HA -0.178 4.164 4.340 0.004 0.000 0.214 47 L C 2.894 179.782 176.870 0.030 0.000 1.097 47 L CA 1.836 56.682 54.840 0.010 0.000 0.764 47 L CB -0.651 41.420 42.059 0.019 0.000 0.900 47 L HN 0.480 nan 8.230 nan 0.000 0.436 48 S N 0.169 115.886 115.700 0.029 0.000 2.474 48 S HA -0.215 4.257 4.470 0.004 0.000 0.235 48 S C 1.897 176.516 174.600 0.032 0.000 0.997 48 S CA 0.893 59.117 58.200 0.039 0.000 0.949 48 S CB -0.395 62.825 63.200 0.034 0.000 0.766 48 S HN 0.614 nan 8.310 nan 0.000 0.517 49 R N 1.265 121.776 120.500 0.018 0.000 2.317 49 R HA 0.458 4.800 4.340 0.004 0.000 0.208 49 R C 0.536 176.843 176.300 0.012 0.000 0.914 49 R CA 0.330 56.438 56.100 0.013 0.000 1.060 49 R CB -0.258 30.045 30.300 0.004 0.000 1.015 49 R HN 0.340 nan 8.270 nan 0.000 0.498 50 A N 1.391 124.218 122.820 0.013 0.000 2.409 50 A HA 0.128 4.450 4.320 0.004 0.000 0.262 50 A C -0.001 177.588 177.584 0.008 0.000 1.113 50 A CA -0.509 51.530 52.037 0.003 0.000 0.790 50 A CB 0.513 19.508 19.000 -0.009 0.000 1.046 50 A HN 0.329 nan 8.150 nan 0.000 0.496 51 D N 1.178 121.582 120.400 0.007 0.000 2.183 51 D HA 0.088 4.730 4.640 0.004 0.000 0.205 51 D C 0.175 176.483 176.300 0.014 0.000 0.962 51 D CA 1.519 55.530 54.000 0.019 0.000 0.849 51 D CB 0.189 41.004 40.800 0.025 0.000 0.978 51 D HN 0.554 nan 8.370 nan 0.000 0.488 52 I N 0.808 121.378 120.570 0.000 0.000 2.607 52 I HA 0.196 4.368 4.170 0.004 0.000 0.290 52 I C -1.350 174.740 176.117 -0.045 0.000 1.129 52 I CA -0.725 60.587 61.300 0.021 0.000 1.042 52 I CB 2.657 40.718 38.000 0.103 0.000 1.242 52 I HN -0.301 nan 8.210 nan 0.000 0.421 53 L N 7.052 128.193 121.223 -0.136 0.000 2.333 53 L HA 0.572 4.915 4.340 0.004 0.000 0.280 53 L C -0.605 176.325 176.870 0.099 0.000 1.004 53 L CA -0.144 54.622 54.840 -0.123 0.000 0.820 53 L CB 1.687 43.599 42.059 -0.245 0.000 1.247 53 L HN 0.373 nan 8.230 nan 0.000 0.416 54 I N 3.559 124.159 120.570 0.049 0.000 2.382 54 I HA 0.322 4.494 4.170 0.004 0.000 0.286 54 I C -0.968 175.172 176.117 0.040 0.000 1.002 54 I CA -0.395 60.999 61.300 0.157 0.000 1.135 54 I CB 1.014 39.056 38.000 0.070 0.000 1.288 54 I HN 0.314 nan 8.210 nan 0.000 0.448 55 F N 6.119 126.177 119.950 0.179 0.000 2.391 55 F HA 0.341 4.870 4.527 0.003 0.000 0.359 55 F C 1.232 177.111 175.800 0.132 0.000 1.122 55 F CA -0.541 57.561 58.000 0.170 0.000 1.120 55 F CB 1.029 40.149 39.000 0.201 0.000 1.142 55 F HN 0.372 nan 8.300 nan 0.000 0.483 56 I N 0.980 121.676 120.570 0.211 0.000 3.030 56 I HA 0.001 4.173 4.170 0.004 0.000 0.270 56 I C 0.813 177.035 176.117 0.175 0.000 1.211 56 I CA 0.706 62.094 61.300 0.147 0.000 1.479 56 I CB -1.129 36.910 38.000 0.066 0.000 1.105 56 I HN 0.558 nan 8.210 nan 0.000 0.447 57 S N -1.256 114.587 115.700 0.237 0.000 2.643 57 S HA 0.251 4.724 4.470 0.004 0.000 0.270 57 S C 0.751 175.462 174.600 0.184 0.000 1.166 57 S CA 0.061 58.373 58.200 0.187 0.000 0.815 57 S CB 1.389 64.702 63.200 0.189 0.000 1.139 57 S HN 0.141 nan 8.310 nan 0.000 0.472 58 T N -0.648 113.967 114.554 0.101 0.000 2.821 58 T HA -0.038 4.315 4.350 0.004 0.000 0.267 58 T C 1.790 176.535 174.700 0.075 0.000 1.046 58 T CA 1.674 63.817 62.100 0.072 0.000 1.139 58 T CB -0.966 67.917 68.868 0.025 0.000 0.871 58 T HN 0.497 nan 8.240 nan 0.000 0.454 59 S N 1.805 117.501 115.700 -0.006 0.000 2.382 59 S HA 0.077 4.550 4.470 0.004 0.000 0.228 59 S C 2.601 177.281 174.600 0.133 0.000 1.027 59 S CA 0.929 59.060 58.200 -0.115 0.000 0.991 59 S CB -0.779 61.943 63.200 -0.796 0.000 0.823 59 S HN 0.763 nan 8.310 nan 0.000 0.469 60 A N 1.113 124.130 122.820 0.329 0.000 1.902 60 A HA -0.058 4.264 4.320 0.004 0.000 0.217 60 A C 2.319 180.298 177.584 0.660 0.000 1.181 60 A CA 1.578 53.976 52.037 0.602 0.000 0.623 60 A CB -0.848 18.473 19.000 0.535 0.000 0.818 60 A HN 0.358 nan 8.150 nan 0.000 0.443 61 V N 0.946 121.175 119.914 0.526 0.000 2.270 61 V HA -0.245 3.877 4.120 0.004 0.000 0.245 61 V C 3.011 179.288 176.094 0.305 0.000 1.043 61 V CA 2.412 64.931 62.300 0.366 0.000 1.014 61 V CB -1.153 30.704 31.823 0.056 0.000 0.645 61 V HN 0.801 nan 8.190 nan 0.000 0.447 62 S N 0.009 115.810 115.700 0.169 0.000 2.382 62 S HA -0.156 4.316 4.470 0.004 0.000 0.228 62 S C 1.844 176.404 174.600 -0.066 0.000 1.027 62 S CA 1.558 59.754 58.200 -0.006 0.000 0.991 62 S CB -0.751 62.348 63.200 -0.169 0.000 0.823 62 S HN 0.473 nan 8.310 nan 0.000 0.469 63 F N 1.855 121.916 119.950 0.184 0.000 2.615 63 F HA 0.451 4.980 4.527 0.003 0.000 0.297 63 F C 2.581 178.585 175.800 0.340 0.000 1.124 63 F CA 0.261 58.399 58.000 0.229 0.000 1.451 63 F CB -0.350 38.823 39.000 0.287 0.000 1.103 63 F HN 0.322 nan 8.300 nan 0.000 0.569 64 A N -0.606 122.537 122.820 0.538 0.000 2.016 64 A HA -0.071 4.251 4.320 0.004 0.000 0.217 64 A C 2.192 179.958 177.584 0.303 0.000 1.162 64 A CA 1.680 54.039 52.037 0.536 0.000 0.662 64 A CB -1.058 18.343 19.000 0.669 0.000 0.812 64 A HN 0.258 nan 8.150 nan 0.000 0.450 65 T N 1.185 115.890 114.554 0.251 0.000 2.720 65 T HA -0.093 4.259 4.350 0.004 0.000 0.268 65 T C -0.349 174.313 174.700 -0.063 0.000 1.037 65 T CA 1.884 64.061 62.100 0.129 0.000 1.144 65 T CB -1.088 67.906 68.868 0.210 0.000 0.864 65 T HN 0.411 nan 8.240 nan 0.000 0.444 66 P HA -0.055 nan 4.420 nan 0.000 0.218 66 P C 0.696 177.771 177.300 -0.375 0.000 1.149 66 P CA 1.042 63.952 63.100 -0.317 0.000 0.817 66 P CB -0.250 31.162 31.700 -0.481 0.000 0.785 67 W N -0.961 120.296 121.300 -0.071 0.000 2.453 67 W HA 0.127 4.788 4.660 0.003 0.000 0.289 67 W C 1.969 178.360 176.519 -0.213 0.000 1.215 67 W CA 0.330 57.618 57.345 -0.095 0.000 1.297 67 W CB -0.591 28.840 29.460 -0.048 0.000 1.113 67 W HN -0.182 nan 8.180 nan 0.000 0.551 68 L N -0.082 121.013 121.223 -0.213 0.000 2.638 68 L HA 0.175 4.517 4.340 0.004 0.000 0.232 68 L C 1.063 177.377 176.870 -0.927 0.000 1.099 68 L CA -0.109 54.345 54.840 -0.644 0.000 0.883 68 L CB -0.294 41.100 42.059 -1.109 0.000 1.136 68 L HN -0.298 nan 8.230 nan 0.000 0.492 69 K N 1.741 121.821 120.400 -0.533 0.000 2.504 69 K HA -0.145 4.178 4.320 0.004 0.000 0.278 69 K C -0.059 176.466 176.600 -0.125 0.000 1.025 69 K CA 0.634 56.799 56.287 -0.204 0.000 1.093 69 K CB 0.222 32.707 32.500 -0.026 0.000 0.873 69 K HN 0.118 nan 8.250 nan 0.000 0.483 70 D N 1.773 122.201 120.400 0.046 0.000 3.046 70 D HA -0.216 4.426 4.640 0.004 0.000 0.210 70 D C -0.093 176.238 176.300 0.052 0.000 1.124 70 D CA 1.816 55.874 54.000 0.096 0.000 0.986 70 D CB -0.858 39.976 40.800 0.058 0.000 1.118 70 D HN 0.863 nan 8.370 nan 0.000 0.416 71 Q N -1.178 118.588 119.800 -0.056 0.000 2.139 71 Q HA 0.277 4.619 4.340 0.004 0.000 0.301 71 Q C -0.554 175.450 176.000 0.007 0.000 0.874 71 Q CA -0.702 55.096 55.803 -0.008 0.000 1.116 71 Q CB -0.409 28.316 28.738 -0.023 0.000 1.278 71 Q HN 0.154 nan 8.270 nan 0.000 0.426 72 W N 3.118 124.490 121.300 0.120 0.000 2.295 72 W HA 0.213 4.876 4.660 0.005 0.000 0.335 72 W C -1.928 174.719 176.519 0.213 0.000 1.351 72 W CA -1.119 56.339 57.345 0.188 0.000 1.273 72 W CB 0.024 29.559 29.460 0.125 0.000 1.214 72 W HN 0.186 nan 8.180 nan 0.000 0.563 73 P HA -0.046 nan 4.420 nan 0.000 0.266 73 P C -0.427 177.092 177.300 0.364 0.000 1.195 73 P CA -0.058 63.233 63.100 0.318 0.000 0.768 73 P CB 0.543 32.381 31.700 0.231 0.000 0.838 74 K N 2.065 122.604 120.400 0.232 0.000 2.110 74 K HA 0.516 4.838 4.320 0.004 0.000 0.260 74 K C 0.119 176.820 176.600 0.168 0.000 1.126 74 K CA 0.056 56.465 56.287 0.203 0.000 1.005 74 K CB -0.487 32.092 32.500 0.132 0.000 1.336 74 K HN 0.479 nan 8.250 nan 0.000 0.369 75 A N 1.222 124.173 122.820 0.220 0.000 2.530 75 A HA 0.655 4.978 4.320 0.004 0.000 0.288 75 A C -0.558 177.098 177.584 0.120 0.000 1.172 75 A CA -0.644 51.436 52.037 0.071 0.000 0.733 75 A CB 1.059 19.977 19.000 -0.136 0.000 1.320 75 A HN 0.328 nan 8.150 nan 0.000 0.419 76 T N 1.277 115.854 114.554 0.039 0.000 2.817 76 T HA 0.522 4.875 4.350 0.004 0.000 0.293 76 T C -1.196 173.480 174.700 -0.040 0.000 0.964 76 T CA 0.712 62.841 62.100 0.048 0.000 1.085 76 T CB -0.160 68.734 68.868 0.042 0.000 0.921 76 T HN 0.319 nan 8.240 nan 0.000 0.502 77 Y N 1.758 121.998 120.300 -0.100 0.000 2.387 77 Y HA 0.556 5.107 4.550 0.003 0.000 0.336 77 Y C -0.411 175.334 175.900 -0.259 0.000 1.067 77 Y CA -1.047 57.045 58.100 -0.013 0.000 1.114 77 Y CB 1.180 39.639 38.460 -0.001 0.000 1.208 77 Y HN 0.566 nan 8.280 nan 0.000 0.458 78 Y N 0.560 121.021 120.300 0.268 0.000 2.536 78 Y HA 0.790 5.341 4.550 0.001 0.000 0.347 78 Y C -0.331 175.710 175.900 0.236 0.000 1.000 78 Y CA -1.375 56.840 58.100 0.192 0.000 1.051 78 Y CB 2.041 40.575 38.460 0.123 0.000 1.259 78 Y HN 0.613 nan 8.280 nan 0.000 0.468 79 A N 1.253 124.252 122.820 0.300 0.000 2.393 79 A HA 0.764 5.086 4.320 0.004 0.000 0.306 79 A C -1.751 175.942 177.584 0.181 0.000 1.050 79 A CA -0.748 51.426 52.037 0.229 0.000 0.724 79 A CB 1.078 20.148 19.000 0.116 0.000 1.248 79 A HN 0.488 nan 8.150 nan 0.000 0.424 80 V N 2.176 122.190 119.914 0.166 0.000 2.318 80 V HA 0.683 4.805 4.120 0.004 0.000 0.271 80 V C 0.768 176.918 176.094 0.092 0.000 1.030 80 V CA 0.791 63.161 62.300 0.117 0.000 0.844 80 V CB -0.023 31.862 31.823 0.104 0.000 1.015 80 V HN 2.114 nan 8.190 nan 0.000 0.460 81 G N 4.248 113.089 108.800 0.069 0.000 2.675 81 G HA2 -0.113 3.850 3.960 0.004 0.000 0.686 81 G HA3 -0.113 3.850 3.960 0.004 0.000 0.686 81 G C -0.125 174.797 174.900 0.036 0.000 1.215 81 G CA -0.265 44.864 45.100 0.048 0.000 0.777 81 G HN 0.561 nan 8.290 nan 0.000 0.638 82 D N 0.523 120.935 120.400 0.021 0.000 2.117 82 D HA -0.004 4.639 4.640 0.004 0.000 0.197 82 D C 2.782 179.081 176.300 -0.002 0.000 0.987 82 D CA 2.218 56.222 54.000 0.006 0.000 0.829 82 D CB -0.388 40.413 40.800 0.001 0.000 0.961 82 D HN 0.938 nan 8.370 nan 0.000 0.460 83 A N 0.310 123.132 122.820 0.004 0.000 1.940 83 A HA -0.180 4.142 4.320 0.004 0.000 0.219 83 A C 2.338 179.919 177.584 -0.005 0.000 1.176 83 A CA 2.156 54.191 52.037 -0.003 0.000 0.631 83 A CB -0.910 18.093 19.000 0.004 0.000 0.814 83 A HN 0.241 nan 8.150 nan 0.000 0.446 84 T N 0.353 114.918 114.554 0.018 0.000 2.746 84 T HA -0.014 4.339 4.350 0.004 0.000 0.267 84 T C 2.231 176.912 174.700 -0.031 0.000 1.039 84 T CA 1.571 63.687 62.100 0.026 0.000 1.142 84 T CB -0.480 68.443 68.868 0.093 0.000 0.866 84 T HN 0.605 nan 8.240 nan 0.000 0.444 85 A N 2.078 124.883 122.820 -0.024 0.000 1.902 85 A HA -0.165 4.157 4.320 0.004 0.000 0.217 85 A C 2.132 179.657 177.584 -0.100 0.000 1.181 85 A CA 1.778 53.779 52.037 -0.060 0.000 0.623 85 A CB -0.714 18.267 19.000 -0.032 0.000 0.818 85 A HN 0.335 nan 8.150 nan 0.000 0.443 86 D N 0.088 120.443 120.400 -0.075 0.000 2.104 86 D HA -0.075 4.567 4.640 0.004 0.000 0.194 86 D C 2.259 178.494 176.300 -0.110 0.000 0.994 86 D CA 1.617 55.567 54.000 -0.083 0.000 0.830 86 D CB -0.493 40.274 40.800 -0.056 0.000 0.959 86 D HN 0.416 nan 8.370 nan 0.000 0.452 87 A N 0.594 123.352 122.820 -0.104 0.000 1.908 87 A HA -0.142 4.180 4.320 0.004 0.000 0.218 87 A C 2.417 179.873 177.584 -0.214 0.000 1.181 87 A CA 1.007 52.971 52.037 -0.122 0.000 0.627 87 A CB -0.821 18.132 19.000 -0.078 0.000 0.818 87 A HN 0.215 nan 8.150 nan 0.000 0.445 88 L N -0.843 120.203 121.223 -0.294 0.000 2.017 88 L HA -0.212 4.131 4.340 0.004 0.000 0.208 88 L C 3.138 179.755 176.870 -0.422 0.000 1.073 88 L CA 1.103 55.655 54.840 -0.479 0.000 0.745 88 L CB -0.573 41.180 42.059 -0.511 0.000 0.894 88 L HN 0.448 nan 8.230 nan 0.000 0.432 89 A N 0.137 122.786 122.820 -0.285 0.000 1.908 89 A HA -0.203 4.119 4.320 0.004 0.000 0.218 89 A C 2.230 179.686 177.584 -0.214 0.000 1.181 89 A CA 1.566 53.463 52.037 -0.234 0.000 0.627 89 A CB -0.806 18.099 19.000 -0.158 0.000 0.818 89 A HN 0.389 nan 8.150 nan 0.000 0.445 90 L N -0.660 120.453 121.223 -0.183 0.000 2.131 90 L HA -0.189 4.153 4.340 0.004 0.000 0.210 90 L C 2.054 178.827 176.870 -0.161 0.000 1.092 90 L CA 0.911 55.665 54.840 -0.144 0.000 0.759 90 L CB -0.425 41.572 42.059 -0.105 0.000 0.903 90 L HN 0.409 nan 8.230 nan 0.000 0.435 91 Q N 0.009 119.656 119.800 -0.254 0.000 2.415 91 Q HA 0.100 4.443 4.340 0.004 0.000 0.206 91 Q C 1.429 177.182 176.000 -0.413 0.000 0.946 91 Q CA 0.798 56.417 55.803 -0.307 0.000 0.951 91 Q CB 0.445 28.892 28.738 -0.486 0.000 1.026 91 Q HN 0.568 nan 8.270 nan 0.000 0.510 92 G N 1.057 109.657 108.800 -0.334 0.000 2.141 92 G HA2 -0.252 3.711 3.960 0.004 0.000 0.242 92 G HA3 -0.252 3.711 3.960 0.004 0.000 0.242 92 G C 0.080 174.750 174.900 -0.384 0.000 0.982 92 G CA -0.094 44.827 45.100 -0.297 0.000 0.662 92 G HN 0.344 nan 8.290 nan 0.000 0.527 93 I N 1.231 121.492 120.570 -0.515 0.000 2.406 93 I HA 0.398 4.570 4.170 0.004 0.000 0.290 93 I C 0.039 175.902 176.117 -0.424 0.000 0.999 93 I CA -0.729 60.211 61.300 -0.600 0.000 1.124 93 I CB 2.182 39.565 38.000 -1.030 0.000 1.289 93 I HN -0.018 nan 8.210 nan 0.000 0.441 94 T N 5.795 120.162 114.554 -0.312 0.000 2.733 94 T HA 0.562 4.915 4.350 0.004 0.000 0.294 94 T C 0.236 174.829 174.700 -0.178 0.000 0.956 94 T CA -0.402 61.574 62.100 -0.206 0.000 0.987 94 T CB 1.065 69.848 68.868 -0.142 0.000 0.920 94 T HN 0.662 nan 8.240 nan 0.000 0.470 95 A N 3.152 125.883 122.820 -0.149 0.000 2.242 95 A HA 0.632 4.954 4.320 0.004 0.000 0.304 95 A C 0.132 177.652 177.584 -0.108 0.000 1.100 95 A CA -0.743 51.238 52.037 -0.093 0.000 0.860 95 A CB 0.545 19.523 19.000 -0.037 0.000 1.168 95 A HN 0.792 nan 8.150 nan 0.000 0.503 96 E N 0.285 120.388 120.200 -0.161 0.000 2.191 96 E HA 0.385 4.738 4.350 0.004 0.000 0.278 96 E C -0.271 176.371 176.600 0.069 0.000 0.972 96 E CA -0.764 55.590 56.400 -0.077 0.000 0.804 96 E CB 0.731 30.337 29.700 -0.157 0.000 1.110 96 E HN 0.645 nan 8.360 nan 0.000 0.394 97 R N 2.703 123.249 120.500 0.077 0.000 2.486 97 R HA 0.304 4.647 4.340 0.004 0.000 0.286 97 R C -0.171 176.202 176.300 0.121 0.000 0.999 97 R CA -0.708 55.452 56.100 0.100 0.000 0.993 97 R CB 1.283 31.616 30.300 0.054 0.000 1.084 97 R HN 0.386 nan 8.270 nan 0.000 0.487 98 S N 3.091 118.862 115.700 0.117 0.000 2.626 98 S HA 0.054 4.526 4.470 0.004 0.000 0.303 98 S C -1.580 173.058 174.600 0.064 0.000 1.256 98 S CA -0.868 57.384 58.200 0.087 0.000 1.069 98 S CB 0.107 63.350 63.200 0.071 0.000 0.807 98 S HN 0.537 nan 8.310 nan 0.000 0.500 104 A N 0.214 123.051 122.820 0.028 0.000 2.407 104 A HA 0.576 4.899 4.320 0.004 0.000 0.248 104 A C 1.507 179.107 177.584 0.028 0.000 1.082 104 A CA 0.738 52.790 52.037 0.025 0.000 0.785 104 A CB 0.241 19.252 19.000 0.018 0.000 1.020 104 A HN 0.583 nan 8.150 nan 0.000 0.489 105 T N 1.365 115.934 114.554 0.026 0.000 2.720 105 T HA -0.132 4.220 4.350 0.004 0.000 0.268 105 T C 1.450 176.158 174.700 0.012 0.000 1.037 105 T CA 2.289 64.404 62.100 0.024 0.000 1.144 105 T CB -0.256 68.622 68.868 0.017 0.000 0.864 105 T HN 0.800 nan 8.240 nan 0.000 0.444 106 E N 0.755 120.960 120.200 0.008 0.000 2.333 106 E HA 0.030 4.382 4.350 0.004 0.000 0.198 106 E C 2.304 178.905 176.600 0.002 0.000 1.007 106 E CA 0.666 57.067 56.400 0.001 0.000 0.845 106 E CB -0.619 29.082 29.700 0.002 0.000 0.766 106 E HN 0.536 nan 8.360 nan 0.000 0.507 107 G N 0.810 109.616 108.800 0.011 0.000 2.485 107 G HA2 -0.261 3.702 3.960 0.004 0.000 0.221 107 G HA3 -0.261 3.702 3.960 0.004 0.000 0.221 107 G C 1.379 176.287 174.900 0.013 0.000 1.115 107 G CA 0.544 45.653 45.100 0.016 0.000 0.751 107 G HN 0.224 nan 8.290 nan 0.000 0.567 108 L N -0.170 121.054 121.223 0.002 0.000 2.265 108 L HA 0.028 4.370 4.340 0.004 0.000 0.215 108 L C 2.392 179.230 176.870 -0.053 0.000 1.117 108 L CA 0.351 55.175 54.840 -0.028 0.000 0.782 108 L CB -0.247 41.769 42.059 -0.073 0.000 0.914 108 L HN 0.209 nan 8.230 nan 0.000 0.441 109 L N -0.442 120.759 121.223 -0.036 0.000 2.610 109 L HA -0.047 4.295 4.340 0.004 0.000 0.232 109 L C 2.093 178.953 176.870 -0.017 0.000 1.149 109 L CA 0.854 55.673 54.840 -0.034 0.000 0.872 109 L CB -0.628 41.416 42.059 -0.025 0.000 0.992 109 L HN 0.377 nan 8.230 nan 0.000 0.447 110 T N -3.787 110.764 114.554 -0.005 0.000 3.069 110 T HA 0.237 4.590 4.350 0.004 0.000 0.252 110 T C 0.587 175.297 174.700 0.017 0.000 1.053 110 T CA -0.262 61.842 62.100 0.007 0.000 0.964 110 T CB -0.036 68.839 68.868 0.012 0.000 1.005 110 T HN 0.035 nan 8.240 nan 0.000 0.532 111 L N 2.324 123.559 121.223 0.019 0.000 2.319 111 L HA 0.307 4.649 4.340 0.004 0.000 0.280 111 L C -1.373 175.524 176.870 0.044 0.000 1.099 111 L CA -2.228 52.641 54.840 0.049 0.000 0.828 111 L CB 1.307 43.421 42.059 0.091 0.000 1.150 111 L HN -0.044 nan 8.230 nan 0.000 0.442 112 P HA -0.193 nan 4.420 nan 0.000 0.217 112 P C 1.503 178.838 177.300 0.058 0.000 1.148 112 P CA 1.223 64.349 63.100 0.044 0.000 0.828 112 P CB 0.178 31.903 31.700 0.042 0.000 0.783 113 S N -1.388 114.370 115.700 0.098 0.000 2.474 113 S HA -0.041 4.431 4.470 0.004 0.000 0.235 113 S C 1.552 176.221 174.600 0.116 0.000 0.997 113 S CA 0.816 59.097 58.200 0.135 0.000 0.949 113 S CB -1.225 62.107 63.200 0.221 0.000 0.766 113 S HN 0.127 nan 8.310 nan 0.000 0.517 114 L N 0.521 121.768 121.223 0.040 0.000 2.667 114 L HA 0.327 4.669 4.340 0.004 0.000 0.232 114 L C 2.112 178.966 176.870 -0.027 0.000 1.138 114 L CA 0.033 54.846 54.840 -0.045 0.000 0.921 114 L CB -0.108 41.842 42.059 -0.182 0.000 1.180 114 L HN 0.262 nan 8.230 nan 0.000 0.487 115 E N 0.255 120.454 120.200 -0.001 0.000 2.077 115 E HA -0.120 4.232 4.350 0.004 0.000 0.193 115 E C 0.410 177.010 176.600 -0.000 0.000 0.989 115 E CA 0.782 57.181 56.400 -0.001 0.000 0.800 115 E CB 0.211 29.916 29.700 0.008 0.000 0.746 115 E HN 0.338 nan 8.360 nan 0.000 0.452 116 Q N 0.614 120.418 119.800 0.008 0.000 2.462 116 Q HA 0.143 4.485 4.340 0.004 0.000 0.247 116 Q C 0.006 176.011 176.000 0.008 0.000 1.044 116 Q CA -0.012 55.795 55.803 0.008 0.000 0.803 116 Q CB 1.742 30.488 28.738 0.013 0.000 1.190 116 Q HN 0.137 nan 8.270 nan 0.000 0.507 117 V N -1.257 118.656 119.914 -0.001 0.000 3.252 117 V HA 0.286 4.408 4.120 0.004 0.000 0.320 117 V C 0.679 176.770 176.094 -0.005 0.000 1.459 117 V CA -0.581 61.717 62.300 -0.003 0.000 1.095 117 V CB 1.214 33.026 31.823 -0.018 0.000 0.997 117 V HN 0.387 nan 8.190 nan 0.000 0.469 118 S N 1.837 117.534 115.700 -0.004 0.000 2.544 118 S HA 0.417 4.889 4.470 0.004 0.000 0.290 118 S C 1.659 176.256 174.600 -0.004 0.000 1.276 118 S CA 1.406 59.602 58.200 -0.006 0.000 1.075 118 S CB -0.018 63.179 63.200 -0.005 0.000 0.849 118 S HN 2.094 nan 8.310 nan 0.000 0.494 119 G N 4.088 112.883 108.800 -0.008 0.000 2.189 119 G HA2 -0.254 3.708 3.960 0.004 0.000 0.267 119 G HA3 -0.254 3.708 3.960 0.004 0.000 0.267 119 G C 0.040 174.938 174.900 -0.005 0.000 0.975 119 G CA 0.527 45.623 45.100 -0.007 0.000 0.644 119 G HN 0.694 nan 8.290 nan 0.000 0.537 120 K N 0.543 120.942 120.400 -0.003 0.000 2.237 120 K HA 0.326 4.648 4.320 0.004 0.000 0.270 120 K C 0.201 176.798 176.600 -0.005 0.000 1.015 120 K CA -0.270 56.018 56.287 0.001 0.000 0.949 120 K CB 0.481 32.986 32.500 0.008 0.000 0.976 120 K HN 0.123 nan 8.250 nan 0.000 0.472 121 Q N 3.056 122.855 119.800 -0.003 0.000 2.361 121 Q HA 0.282 4.625 4.340 0.004 0.000 0.250 121 Q C -0.228 175.767 176.000 -0.009 0.000 1.023 121 Q CA 0.168 55.965 55.803 -0.009 0.000 0.915 121 Q CB 0.416 29.149 28.738 -0.007 0.000 1.238 121 Q HN 0.455 nan 8.270 nan 0.000 0.451 122 I N 2.285 122.847 120.570 -0.013 0.000 2.406 122 I HA 0.396 4.568 4.170 0.004 0.000 0.290 122 I C -0.302 175.809 176.117 -0.011 0.000 0.999 122 I CA -1.090 60.203 61.300 -0.012 0.000 1.124 122 I CB 1.977 39.967 38.000 -0.016 0.000 1.289 122 I HN 0.094 nan 8.210 nan 0.000 0.441 123 V N 6.658 126.560 119.914 -0.020 0.000 2.417 123 V HA 0.407 4.529 4.120 0.004 0.000 0.291 123 V C 0.017 176.083 176.094 -0.047 0.000 1.024 123 V CA -0.631 61.656 62.300 -0.022 0.000 0.861 123 V CB 2.043 33.839 31.823 -0.045 0.000 0.985 123 V HN 0.400 nan 8.190 nan 0.000 0.436 124 I N 5.682 126.252 120.570 -0.000 0.000 2.307 124 I HA 0.325 4.498 4.170 0.004 0.000 0.289 124 I C 0.010 176.014 176.117 -0.188 0.000 1.021 124 I CA -0.472 60.778 61.300 -0.083 0.000 1.224 124 I CB 1.278 39.236 38.000 -0.070 0.000 1.376 124 I HN 0.232 nan 8.210 nan 0.000 0.470 125 V N 8.537 128.260 119.914 -0.319 0.000 2.385 125 V HA 0.566 4.689 4.120 0.004 0.000 0.269 125 V C 0.450 176.436 176.094 -0.179 0.000 1.043 125 V CA -0.463 61.633 62.300 -0.340 0.000 0.906 125 V CB 0.740 32.090 31.823 -0.788 0.000 0.995 125 V HN 0.931 nan 8.190 nan 0.000 0.467 126 R N 3.241 123.650 120.500 -0.152 0.000 2.756 126 R HA 0.715 5.057 4.340 0.004 0.000 0.273 126 R C -0.130 175.880 176.300 -0.483 0.000 1.030 126 R CA -0.748 55.234 56.100 -0.197 0.000 0.887 126 R CB 1.318 31.414 30.300 -0.339 0.000 1.274 126 R HN 0.654 nan 8.270 nan 0.000 0.461 127 G N 0.733 109.035 108.800 -0.829 0.000 2.507 127 G HA2 0.293 4.255 3.960 0.004 0.000 0.271 127 G HA3 0.293 4.255 3.960 0.004 0.000 0.271 127 G C -0.954 173.603 174.900 -0.572 0.000 1.189 127 G CA -0.715 43.613 45.100 -1.287 0.000 0.859 127 G HN 0.584 nan 8.290 nan 0.000 0.542 128 K N 0.257 120.392 120.400 -0.440 0.000 2.401 128 K HA 0.485 4.807 4.320 0.004 0.000 0.278 128 K C 0.766 177.271 176.600 -0.158 0.000 1.018 128 K CA 1.150 57.302 56.287 -0.225 0.000 0.981 128 K CB 0.151 32.557 32.500 -0.156 0.000 0.933 128 K HN 1.325 nan 8.250 nan 0.000 0.477 129 G N 1.618 110.361 108.800 -0.095 0.000 2.707 129 G HA2 0.268 4.231 3.960 0.004 0.000 0.686 129 G HA3 0.268 4.231 3.960 0.004 0.000 0.686 129 G C 0.146 175.014 174.900 -0.053 0.000 1.315 129 G CA -0.474 44.594 45.100 -0.053 0.000 0.832 129 G HN 1.327 nan 8.290 nan 0.000 0.573 130 G N -0.380 108.407 108.800 -0.022 0.000 2.828 130 G HA2 0.265 4.227 3.960 0.004 0.000 0.463 130 G HA3 0.265 4.227 3.960 0.004 0.000 0.463 130 G C -0.074 174.827 174.900 0.001 0.000 1.394 130 G CA 0.454 45.545 45.100 -0.016 0.000 0.862 130 G HN 1.381 nan 8.290 nan 0.000 0.540 131 R N 0.274 120.776 120.500 0.003 0.000 2.573 131 R HA 0.672 5.014 4.340 0.004 0.000 0.272 131 R C -0.160 176.144 176.300 0.007 0.000 1.009 131 R CA -0.726 55.388 56.100 0.023 0.000 1.059 131 R CB 1.379 31.690 30.300 0.018 0.000 1.112 131 R HN 0.654 nan 8.270 nan 0.000 0.517 132 E N 0.665 120.888 120.200 0.039 0.000 2.914 132 E HA 0.363 4.715 4.350 0.004 0.000 0.246 132 E C -0.830 175.791 176.600 0.036 0.000 1.146 132 E CA -0.245 56.162 56.400 0.012 0.000 0.803 132 E CB 0.826 30.508 29.700 -0.031 0.000 1.409 132 E HN 0.702 nan 8.360 nan 0.000 0.392 136 D N 1.238 121.659 120.400 0.036 0.000 2.149 136 D HA -0.073 4.569 4.640 0.004 0.000 0.198 136 D C 1.966 178.265 176.300 -0.002 0.000 0.990 136 D CA 1.883 55.891 54.000 0.013 0.000 0.839 136 D CB -0.591 40.218 40.800 0.014 0.000 0.948 136 D HN 0.502 nan 8.370 nan 0.000 0.460 137 G N 0.891 109.689 108.800 -0.004 0.000 2.442 137 G HA2 -0.208 3.754 3.960 0.004 0.000 0.219 137 G HA3 -0.208 3.754 3.960 0.004 0.000 0.219 137 G C 1.793 176.681 174.900 -0.020 0.000 1.141 137 G CA 0.358 45.450 45.100 -0.013 0.000 0.763 137 G HN 0.265 nan 8.290 nan 0.000 0.554 138 L N -0.372 120.838 121.223 -0.023 0.000 2.093 138 L HA -0.024 4.318 4.340 0.004 0.000 0.208 138 L C 3.155 180.010 176.870 -0.025 0.000 1.085 138 L CA 0.895 55.717 54.840 -0.030 0.000 0.755 138 L CB -0.382 41.655 42.059 -0.038 0.000 0.904 138 L HN 0.152 nan 8.230 nan 0.000 0.435 139 R N 0.203 120.690 120.500 -0.021 0.000 2.091 139 R HA -0.148 4.194 4.340 0.004 0.000 0.238 139 R C 2.309 178.595 176.300 -0.023 0.000 1.136 139 R CA 1.224 57.308 56.100 -0.027 0.000 0.959 139 R CB -0.483 29.798 30.300 -0.031 0.000 0.856 139 R HN 0.306 nan 8.270 nan 0.000 0.437 140 L N 0.292 121.503 121.223 -0.019 0.000 2.083 140 L HA -0.161 4.181 4.340 0.004 0.000 0.209 140 L C 2.187 179.048 176.870 -0.016 0.000 1.083 140 L CA 1.338 56.168 54.840 -0.017 0.000 0.752 140 L CB -0.256 41.795 42.059 -0.014 0.000 0.899 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 R N -0.048 120.442 120.500 -0.018 0.000 2.339 141 R HA 0.036 4.378 4.340 0.004 0.000 0.199 141 R C 1.257 177.548 176.300 -0.016 0.000 1.018 141 R CA 0.605 56.695 56.100 -0.017 0.000 1.036 141 R CB -0.051 30.237 30.300 -0.020 0.000 0.899 141 R HN 0.500 nan 8.270 nan 0.000 0.473 142 G N -0.066 108.723 108.800 -0.018 0.000 2.157 142 G HA2 -0.288 3.674 3.960 0.004 0.000 0.239 142 G HA3 -0.288 3.674 3.960 0.004 0.000 0.239 142 G C 0.208 175.096 174.900 -0.019 0.000 0.982 142 G CA -0.065 45.024 45.100 -0.018 0.000 0.650 142 G HN 0.505 nan 8.290 nan 0.000 0.527 143 A N -0.283 122.524 122.820 -0.022 0.000 2.386 143 A HA 0.631 4.953 4.320 0.004 0.000 0.248 143 A C 0.372 177.939 177.584 -0.028 0.000 1.082 143 A CA 0.205 52.228 52.037 -0.023 0.000 0.789 143 A CB 0.220 19.205 19.000 -0.025 0.000 1.025 143 A HN 0.525 nan 8.150 nan 0.000 0.490 144 N N 0.389 119.072 118.700 -0.028 0.000 2.521 144 N HA 0.403 5.146 4.740 0.004 0.000 0.236 144 N C -1.105 174.380 175.510 -0.041 0.000 1.067 144 N CA -0.256 52.772 53.050 -0.037 0.000 0.939 144 N CB 1.172 39.641 38.487 -0.032 0.000 1.201 144 N HN 0.357 nan 8.380 nan 0.000 0.511 145 V N 1.828 121.709 119.914 -0.055 0.000 2.439 145 V HA 0.497 4.620 4.120 0.004 0.000 0.282 145 V C 0.266 176.298 176.094 -0.102 0.000 1.039 145 V CA -0.444 61.824 62.300 -0.052 0.000 0.913 145 V CB 1.095 32.894 31.823 -0.040 0.000 0.983 145 V HN 0.695 nan 8.190 nan 0.000 0.460 146 S N 4.143 119.805 115.700 -0.063 0.000 2.667 146 S HA 0.819 5.292 4.470 0.004 0.000 0.292 146 S C -1.543 173.113 174.600 0.094 0.000 1.126 146 S CA -0.800 57.340 58.200 -0.100 0.000 0.881 146 S CB 1.886 65.042 63.200 -0.074 0.000 1.132 146 S HN 0.351 nan 8.310 nan 0.000 0.492 147 Y N -0.017 120.231 120.300 -0.086 0.000 2.409 147 Y HA 0.700 5.252 4.550 0.004 0.000 0.339 147 Y C -0.524 175.307 175.900 -0.115 0.000 1.033 147 Y CA -1.864 56.175 58.100 -0.102 0.000 1.094 147 Y CB 1.559 39.959 38.460 -0.100 0.000 1.210 147 Y HN 0.682 nan 8.280 nan 0.000 0.456 148 L N 3.226 124.461 121.223 0.020 0.000 2.313 148 L HA 0.430 4.772 4.340 0.004 0.000 0.273 148 L C -0.433 176.387 176.870 -0.083 0.000 1.028 148 L CA -0.236 54.569 54.840 -0.058 0.000 0.871 148 L CB 0.474 42.482 42.059 -0.084 0.000 1.242 148 L HN 0.567 nan 8.230 nan 0.000 0.434 149 E N 3.710 123.859 120.200 -0.085 0.000 1.936 149 E HA 0.104 4.456 4.350 0.004 0.000 0.267 149 E C 0.942 177.480 176.600 -0.103 0.000 1.076 149 E CA -0.148 56.167 56.400 -0.142 0.000 0.870 149 E CB 0.875 30.498 29.700 -0.128 0.000 1.093 149 E HN 0.646 nan 8.360 nan 0.000 0.411 150 V N 1.061 120.961 119.914 -0.024 0.000 3.506 150 V HA 0.106 4.228 4.120 0.004 0.000 0.263 150 V C 0.240 176.459 176.094 0.209 0.000 1.203 150 V CA 0.342 62.749 62.300 0.179 0.000 1.133 150 V CB -1.030 31.024 31.823 0.384 0.000 0.802 150 V HN 0.474 nan 8.190 nan 0.000 0.459 151 Y N 0.094 120.339 120.300 -0.092 0.000 2.644 151 Y HA 0.839 5.391 4.550 0.003 0.000 0.338 151 Y C -0.864 174.907 175.900 -0.215 0.000 1.119 151 Y CA -1.518 56.373 58.100 -0.348 0.000 1.060 151 Y CB 1.243 39.264 38.460 -0.732 0.000 1.294 151 Y HN 0.307 nan 8.280 nan 0.000 0.472 152 Q N 0.851 120.589 119.800 -0.104 0.000 2.377 152 Q HA 0.544 4.886 4.340 0.004 0.000 0.279 152 Q C -1.601 174.409 176.000 0.016 0.000 1.049 152 Q CA -1.191 54.555 55.803 -0.095 0.000 0.825 152 Q CB 2.547 31.237 28.738 -0.080 0.000 1.401 152 Q HN 0.846 nan 8.270 nan 0.000 0.404 153 R N 0.404 120.920 120.500 0.027 0.000 2.539 153 R HA 0.722 5.064 4.340 0.004 0.000 0.275 153 R C -0.624 175.692 176.300 0.026 0.000 1.077 153 R CA 0.379 56.506 56.100 0.046 0.000 1.097 153 R CB 1.207 31.536 30.300 0.047 0.000 1.018 153 R HN 0.748 nan 8.270 nan 0.000 0.483 154 A N 1.357 124.198 122.820 0.035 0.000 2.602 154 A HA 0.367 4.689 4.320 0.004 0.000 0.290 154 A C -1.420 176.191 177.584 0.045 0.000 1.114 154 A CA -0.724 51.334 52.037 0.035 0.000 0.683 154 A CB 1.358 20.378 19.000 0.033 0.000 1.281 154 A HN 0.796 nan 8.150 nan 0.000 0.416 155 C N 2.046 121.375 119.300 0.048 0.000 2.369 155 C HA 0.726 5.188 4.460 0.004 0.000 0.358 155 C C -2.249 172.776 174.990 0.059 0.000 1.274 155 C CA -1.702 57.351 59.018 0.059 0.000 1.935 155 C CB -0.059 27.720 27.740 0.065 0.000 2.431 155 C HN 0.615 nan 8.230 nan 0.000 0.545 156 P HA 0.217 nan 4.420 nan 0.000 0.269 156 P C -2.570 174.764 177.300 0.056 0.000 1.215 156 P CA -0.893 62.245 63.100 0.062 0.000 0.780 156 P CB -0.208 31.533 31.700 0.068 0.000 0.898 157 P HA 0.152 nan 4.420 nan 0.000 0.266 157 P C -0.779 176.541 177.300 0.033 0.000 1.215 157 P CA 0.746 63.868 63.100 0.037 0.000 0.763 157 P CB 0.277 31.997 31.700 0.032 0.000 0.806 158 L N 2.480 123.719 121.223 0.026 0.000 2.422 158 L HA 0.344 4.686 4.340 0.004 0.000 0.264 158 L C 0.252 177.111 176.870 -0.018 0.000 0.984 158 L CA -0.934 53.913 54.840 0.011 0.000 0.819 158 L CB 2.410 44.488 42.059 0.031 0.000 1.330 158 L HN 0.221 nan 8.230 nan 0.000 0.410 159 D N 1.947 122.322 120.400 -0.041 0.000 2.383 159 D HA 0.199 4.841 4.640 0.004 0.000 0.245 159 D C 0.777 177.010 176.300 -0.113 0.000 1.263 159 D CA 0.191 54.152 54.000 -0.065 0.000 0.936 159 D CB 1.765 42.526 40.800 -0.066 0.000 1.053 159 D HN 0.637 nan 8.370 nan 0.000 0.507 160 A N 6.159 128.919 122.820 -0.100 0.000 1.877 160 A HA -0.060 4.262 4.320 0.004 0.000 0.216 160 A C -0.484 176.966 177.584 -0.222 0.000 1.186 160 A CA 0.851 52.800 52.037 -0.146 0.000 0.620 160 A CB -1.075 17.881 19.000 -0.074 0.000 0.822 160 A HN 0.478 nan 8.150 nan 0.000 0.443 161 P HA -0.120 nan 4.420 nan 0.000 0.215 161 P C 1.739 178.900 177.300 -0.231 0.000 1.153 161 P CA 2.020 65.013 63.100 -0.179 0.000 0.853 161 P CB -0.145 31.486 31.700 -0.115 0.000 0.788 162 A N -0.710 121.989 122.820 -0.201 0.000 1.898 162 A HA -0.150 4.172 4.320 0.004 0.000 0.216 162 A C 2.349 179.746 177.584 -0.310 0.000 1.181 162 A CA 2.086 54.003 52.037 -0.200 0.000 0.620 162 A CB -1.499 17.419 19.000 -0.135 0.000 0.819 162 A HN 0.122 nan 8.150 nan 0.000 0.442 163 S N -0.317 115.135 115.700 -0.412 0.000 2.348 163 S HA -0.130 4.342 4.470 0.004 0.000 0.221 163 S C 1.904 175.712 174.600 -1.321 0.000 1.033 163 S CA 1.482 59.237 58.200 -0.741 0.000 1.010 163 S CB -0.533 62.278 63.200 -0.647 0.000 0.891 163 S HN 0.343 nan 8.310 nan 0.000 0.442 164 V N 1.855 121.119 119.914 -1.084 0.000 2.407 164 V HA -0.162 3.960 4.120 0.004 0.000 0.248 164 V C 2.427 178.145 176.094 -0.627 0.000 1.055 164 V CA 1.813 63.548 62.300 -0.942 0.000 1.049 164 V CB -0.988 30.501 31.823 -0.556 0.000 0.662 164 V HN 0.412 nan 8.190 nan 0.000 0.455 165 S N -0.108 115.322 115.700 -0.450 0.000 2.359 165 S HA -0.266 4.206 4.470 0.004 0.000 0.224 165 S C 2.137 176.616 174.600 -0.202 0.000 1.035 165 S CA 1.950 59.976 58.200 -0.291 0.000 1.018 165 S CB -0.414 62.664 63.200 -0.203 0.000 0.876 165 S HN 0.526 nan 8.310 nan 0.000 0.448 166 R N 0.933 121.306 120.500 -0.212 0.000 2.083 166 R HA -0.097 4.245 4.340 0.004 0.000 0.237 166 R C 1.820 178.203 176.300 0.137 0.000 1.137 166 R CA 1.792 57.864 56.100 -0.048 0.000 0.951 166 R CB -0.949 29.311 30.300 -0.067 0.000 0.851 166 R HN 0.452 nan 8.270 nan 0.000 0.434 167 W N 1.138 122.409 121.300 -0.048 0.000 2.335 167 W HA -0.093 4.569 4.660 0.004 0.000 0.311 167 W C 2.145 178.702 176.519 0.064 0.000 1.213 167 W CA 0.980 58.344 57.345 0.031 0.000 1.274 167 W CB -1.185 28.301 29.460 0.044 0.000 1.148 167 W HN 0.350 nan 8.180 nan 0.000 0.498 168 Q N 0.165 119.975 119.800 0.017 0.000 2.079 168 Q HA -0.142 4.200 4.340 0.004 0.000 0.200 168 Q C 2.348 178.394 176.000 0.077 0.000 0.974 168 Q CA 2.398 58.154 55.803 -0.078 0.000 0.840 168 Q CB -0.612 27.864 28.738 -0.438 0.000 0.898 168 Q HN 0.260 nan 8.270 nan 0.000 0.430 169 S N -0.084 115.652 115.700 0.060 0.000 2.428 169 S HA -0.120 4.352 4.470 0.004 0.000 0.230 169 S C 1.672 176.358 174.600 0.142 0.000 1.014 169 S CA 0.493 58.738 58.200 0.075 0.000 0.957 169 S CB -0.395 62.828 63.200 0.039 0.000 0.784 169 S HN 0.376 nan 8.310 nan 0.000 0.499 170 F N 2.873 122.865 119.950 0.070 0.000 2.259 170 F HA 0.274 4.804 4.527 0.004 0.000 0.298 170 F C 1.765 177.621 175.800 0.093 0.000 1.088 170 F CA 1.063 59.111 58.000 0.080 0.000 1.358 170 F CB -0.335 38.732 39.000 0.111 0.000 1.040 170 F HN 0.429 nan 8.300 nan 0.000 0.505 171 G N 0.754 109.707 108.800 0.255 0.000 2.138 171 G HA2 -0.199 3.764 3.960 0.004 0.000 0.193 171 G HA3 -0.199 3.764 3.960 0.004 0.000 0.193 171 G C 0.071 175.156 174.900 0.309 0.000 0.998 171 G CA -0.108 45.106 45.100 0.190 0.000 0.668 171 G HN 0.164 nan 8.290 nan 0.000 0.516 172 I N 1.952 122.812 120.570 0.484 0.000 2.906 172 I HA 0.071 4.243 4.170 0.004 0.000 0.301 172 I C 1.030 177.351 176.117 0.342 0.000 1.221 172 I CA 1.681 63.232 61.300 0.419 0.000 1.435 172 I CB 0.530 38.781 38.000 0.418 0.000 1.345 172 I HN 0.494 nan 8.210 nan 0.000 0.558 173 D N 2.499 122.996 120.400 0.161 0.000 2.539 173 D HA 0.072 4.715 4.640 0.004 0.000 0.232 173 D C -0.101 176.183 176.300 -0.026 0.000 1.256 173 D CA -0.076 53.944 54.000 0.033 0.000 0.810 173 D CB 0.538 41.366 40.800 0.048 0.000 1.090 173 D HN 0.371 nan 8.370 nan 0.000 0.519 174 T N 0.764 115.307 114.554 -0.018 0.000 3.032 174 T HA 0.552 4.905 4.350 0.004 0.000 0.312 174 T C -0.625 174.011 174.700 -0.106 0.000 1.078 174 T CA -0.459 61.610 62.100 -0.052 0.000 1.028 174 T CB 1.779 70.641 68.868 -0.011 0.000 1.091 174 T HN 0.022 nan 8.240 nan 0.000 0.457 175 I N 2.498 122.972 120.570 -0.161 0.000 2.466 175 I HA 0.481 4.653 4.170 0.004 0.000 0.289 175 I C -0.591 175.423 176.117 -0.172 0.000 1.026 175 I CA -1.183 60.010 61.300 -0.179 0.000 1.078 175 I CB 2.170 40.051 38.000 -0.197 0.000 1.249 175 I HN 0.288 nan 8.210 nan 0.000 0.429 176 V N 6.731 126.553 119.914 -0.152 0.000 2.370 176 V HA 0.371 4.493 4.120 0.004 0.000 0.279 176 V C 0.006 176.036 176.094 -0.107 0.000 1.029 176 V CA -0.653 61.568 62.300 -0.133 0.000 0.870 176 V CB 1.545 33.297 31.823 -0.118 0.000 0.984 176 V HN 0.514 nan 8.190 nan 0.000 0.451 177 V N 2.145 122.006 119.914 -0.089 0.000 2.555 177 V HA 0.680 4.802 4.120 0.004 0.000 0.302 177 V C 0.614 176.680 176.094 -0.048 0.000 1.038 177 V CA 0.156 62.420 62.300 -0.059 0.000 0.887 177 V CB 1.580 33.377 31.823 -0.044 0.000 0.991 177 V HN 0.874 nan 8.190 nan 0.000 0.434 178 T N -0.362 114.172 114.554 -0.033 0.000 3.092 178 T HA 0.448 4.800 4.350 0.004 0.000 0.258 178 T C 0.512 175.204 174.700 -0.014 0.000 1.031 178 T CA 0.403 62.487 62.100 -0.027 0.000 0.925 178 T CB -0.518 68.334 68.868 -0.026 0.000 1.036 178 T HN 1.582 nan 8.240 nan 0.000 0.544 179 S N -1.430 114.265 115.700 -0.008 0.000 2.587 179 S HA 0.620 5.093 4.470 0.004 0.000 0.269 179 S C 1.142 175.745 174.600 0.005 0.000 1.154 179 S CA -0.328 57.872 58.200 0.001 0.000 0.824 179 S CB 0.916 64.120 63.200 0.008 0.000 1.118 179 S HN 0.136 nan 8.310 nan 0.000 0.462 180 G N 0.468 109.274 108.800 0.009 0.000 2.422 180 G HA2 -0.164 3.798 3.960 0.004 0.000 0.218 180 G HA3 -0.164 3.798 3.960 0.004 0.000 0.218 180 G C 0.980 175.893 174.900 0.021 0.000 1.146 180 G CA 1.157 46.266 45.100 0.015 0.000 0.769 180 G HN 0.908 nan 8.290 nan 0.000 0.547 181 E N -0.118 120.095 120.200 0.021 0.000 2.051 181 E HA -0.106 4.247 4.350 0.004 0.000 0.192 181 E C 2.629 179.248 176.600 0.032 0.000 0.991 181 E CA 1.085 57.502 56.400 0.027 0.000 0.799 181 E CB -0.090 29.625 29.700 0.026 0.000 0.748 181 E HN 0.238 nan 8.360 nan 0.000 0.449 182 V N 1.254 121.184 119.914 0.027 0.000 2.343 182 V HA -0.252 3.870 4.120 0.004 0.000 0.247 182 V C 2.432 178.547 176.094 0.035 0.000 1.051 182 V CA 1.581 63.898 62.300 0.029 0.000 1.036 182 V CB -0.520 31.311 31.823 0.013 0.000 0.654 182 V HN 0.361 nan 8.190 nan 0.000 0.451 183 L N 0.617 121.856 121.223 0.027 0.000 2.046 183 L HA -0.184 4.158 4.340 0.004 0.000 0.208 183 L C 2.430 179.334 176.870 0.057 0.000 1.077 183 L CA 2.522 57.383 54.840 0.034 0.000 0.747 183 L CB -0.706 41.368 42.059 0.025 0.000 0.896 183 L HN 0.449 nan 8.230 nan 0.000 0.432 184 E N -0.386 119.846 120.200 0.053 0.000 2.077 184 E HA -0.233 4.119 4.350 0.004 0.000 0.193 184 E C 1.940 178.584 176.600 0.073 0.000 0.989 184 E CA 1.615 58.051 56.400 0.061 0.000 0.800 184 E CB -0.213 29.514 29.700 0.046 0.000 0.746 184 E HN 0.528 nan 8.360 nan 0.000 0.452 185 N N 0.196 118.939 118.700 0.070 0.000 2.120 185 N HA -0.153 4.589 4.740 0.004 0.000 0.188 185 N C 1.690 177.269 175.510 0.116 0.000 1.024 185 N CA 1.182 54.282 53.050 0.084 0.000 0.852 185 N CB -0.504 38.029 38.487 0.077 0.000 1.003 185 N HN 0.231 nan 8.380 nan 0.000 0.424 186 L N 1.140 122.435 121.223 0.120 0.000 1.994 186 L HA 0.000 4.343 4.340 0.004 0.000 0.208 186 L C 1.917 178.899 176.870 0.187 0.000 1.071 186 L CA 1.403 56.342 54.840 0.166 0.000 0.745 186 L CB -0.615 41.514 42.059 0.118 0.000 0.892 186 L HN 0.105 nan 8.230 nan 0.000 0.431 187 I N -0.087 120.578 120.570 0.158 0.000 2.286 187 I HA -0.265 3.907 4.170 0.004 0.000 0.248 187 I C 1.897 178.119 176.117 0.176 0.000 1.115 187 I CA 1.063 62.480 61.300 0.195 0.000 1.392 187 I CB -0.510 37.603 38.000 0.187 0.000 1.065 187 I HN 0.379 nan 8.210 nan 0.000 0.418 188 N N 0.736 119.514 118.700 0.130 0.000 2.331 188 N HA -0.107 4.635 4.740 0.004 0.000 0.180 188 N C 1.851 177.423 175.510 0.104 0.000 1.019 188 N CA 0.891 54.002 53.050 0.102 0.000 0.881 188 N CB -0.232 38.300 38.487 0.075 0.000 0.972 188 N HN 0.336 nan 8.380 nan 0.000 0.435 189 L N 0.649 121.947 121.223 0.126 0.000 2.093 189 L HA 0.027 4.369 4.340 0.004 0.000 0.208 189 L C 0.062 177.000 176.870 0.113 0.000 1.085 189 L CA 0.674 55.584 54.840 0.116 0.000 0.755 189 L CB 0.160 42.313 42.059 0.157 0.000 0.904 189 L HN -0.206 nan 8.230 nan 0.000 0.435 190 V N 2.116 122.135 119.914 0.176 0.000 2.455 190 V HA 0.178 4.300 4.120 0.004 0.000 0.273 190 V C -1.892 174.300 176.094 0.163 0.000 1.045 190 V CA -1.347 61.069 62.300 0.193 0.000 0.976 190 V CB 0.229 32.237 31.823 0.309 0.000 0.993 190 V HN 0.204 nan 8.190 nan 0.000 0.475 191 P HA 0.069 nan 4.420 nan 0.000 0.268 191 P C 0.949 178.330 177.300 0.134 0.000 1.208 191 P CA -0.239 62.914 63.100 0.088 0.000 0.777 191 P CB 0.610 32.335 31.700 0.042 0.000 0.875 192 K N 1.554 122.015 120.400 0.102 0.000 2.107 192 K HA -0.266 4.057 4.320 0.004 0.000 0.211 192 K C 0.810 177.498 176.600 0.145 0.000 1.049 192 K CA 1.946 58.294 56.287 0.102 0.000 0.927 192 K CB -0.209 32.316 32.500 0.041 0.000 0.714 192 K HN 0.406 nan 8.250 nan 0.000 0.452 193 D N -0.584 119.883 120.400 0.113 0.000 2.347 193 D HA 0.007 4.649 4.640 0.004 0.000 0.213 193 D C 0.947 177.335 176.300 0.147 0.000 0.985 193 D CA 0.572 54.639 54.000 0.111 0.000 0.879 193 D CB 0.366 41.206 40.800 0.066 0.000 0.919 193 D HN 0.095 nan 8.370 nan 0.000 0.526 194 S N -0.233 115.571 115.700 0.173 0.000 2.577 194 S HA 0.067 4.540 4.470 0.004 0.000 0.219 194 S C 1.264 176.058 174.600 0.323 0.000 0.962 194 S CA -0.585 57.750 58.200 0.225 0.000 0.921 194 S CB 0.065 63.359 63.200 0.158 0.000 0.789 194 S HN 0.195 nan 8.310 nan 0.000 0.497 195 F N 3.444 123.492 119.950 0.163 0.000 2.126 195 F HA -0.199 4.330 4.527 0.004 0.000 0.299 195 F C 2.306 178.192 175.800 0.143 0.000 1.096 195 F CA 1.241 59.329 58.000 0.147 0.000 1.255 195 F CB -0.549 38.508 39.000 0.095 0.000 0.997 195 F HN 0.269 nan 8.300 nan 0.000 0.479 196 A N -0.016 122.931 122.820 0.212 0.000 1.873 196 A HA -0.301 4.021 4.320 0.004 0.000 0.218 196 A C 2.100 179.710 177.584 0.042 0.000 1.193 196 A CA 1.844 53.940 52.037 0.097 0.000 0.629 196 A CB -1.973 17.117 19.000 0.152 0.000 0.826 196 A HN 0.757 nan 8.150 nan 0.000 0.447 197 W N 0.369 121.658 121.300 -0.019 0.000 2.317 197 W HA -0.225 4.438 4.660 0.004 0.000 0.318 197 W C 1.775 178.262 176.519 -0.053 0.000 1.227 197 W CA 2.151 59.490 57.345 -0.011 0.000 1.269 197 W CB -0.487 28.994 29.460 0.036 0.000 1.155 197 W HN 0.307 nan 8.180 nan 0.000 0.484 198 L N 1.724 122.885 121.223 -0.104 0.000 2.046 198 L HA -0.130 4.212 4.340 0.004 0.000 0.208 198 L C 2.689 179.254 176.870 -0.508 0.000 1.077 198 L CA 2.503 57.103 54.840 -0.401 0.000 0.747 198 L CB -1.153 40.837 42.059 -0.114 0.000 0.896 198 L HN 0.161 nan 8.230 nan 0.000 0.432 199 R N -0.828 119.329 120.500 -0.572 0.000 2.152 199 R HA -0.153 4.189 4.340 0.004 0.000 0.232 199 R C 1.157 177.274 176.300 -0.305 0.000 1.117 199 R CA 1.637 57.439 56.100 -0.498 0.000 0.981 199 R CB -0.189 29.800 30.300 -0.517 0.000 0.870 199 R HN 0.412 nan 8.270 nan 0.000 0.451 200 D N -0.345 119.867 120.400 -0.314 0.000 2.348 200 D HA 0.036 4.678 4.640 0.004 0.000 0.211 200 D C 0.185 176.303 176.300 -0.303 0.000 0.998 200 D CA 0.192 54.042 54.000 -0.250 0.000 0.873 200 D CB -0.013 40.675 40.800 -0.188 0.000 0.925 200 D HN 0.172 nan 8.370 nan 0.000 0.524 201 C N 0.858 119.885 119.300 -0.455 0.000 2.657 201 C HA 0.085 4.547 4.460 0.004 0.000 0.404 201 C C 0.964 175.861 174.990 -0.154 0.000 1.291 201 C CA -0.611 58.175 59.018 -0.387 0.000 2.218 201 C CB -0.191 27.200 27.740 -0.581 0.000 2.687 201 C HN 0.364 nan 8.230 nan 0.000 0.634 202 H N 3.111 122.064 119.070 -0.195 0.000 2.723 202 H HA 0.311 4.870 4.556 0.004 0.000 0.294 202 H C -0.573 174.676 175.328 -0.131 0.000 1.079 202 H CA -0.590 55.377 56.048 -0.135 0.000 1.411 202 H CB 0.257 29.961 29.762 -0.096 0.000 1.439 202 H HN 0.429 nan 8.280 nan 0.000 0.474 203 I N 7.130 127.655 120.570 -0.075 0.000 2.321 203 I HA 0.124 4.296 4.170 0.004 0.000 0.291 203 I C -0.064 175.914 176.117 -0.231 0.000 0.998 203 I CA -0.792 60.409 61.300 -0.164 0.000 1.227 203 I CB 1.024 38.964 38.000 -0.099 0.000 1.368 203 I HN 0.513 nan 8.210 nan 0.000 0.466 204 I N 7.501 127.908 120.570 -0.271 0.000 2.331 204 I HA 0.380 4.552 4.170 0.004 0.000 0.292 204 I C 0.360 176.401 176.117 -0.127 0.000 0.998 204 I CA -0.593 60.569 61.300 -0.231 0.000 1.267 204 I CB 1.390 39.245 38.000 -0.241 0.000 1.386 204 I HN 0.306 nan 8.210 nan 0.000 0.476 205 V N 5.808 125.671 119.914 -0.085 0.000 3.046 205 V HA 0.669 4.791 4.120 0.004 0.000 0.316 205 V C -2.306 173.764 176.094 -0.041 0.000 1.104 205 V CA -1.561 60.708 62.300 -0.052 0.000 1.006 205 V CB 2.104 33.908 31.823 -0.032 0.000 1.058 205 V HN 0.510 nan 8.190 nan 0.000 0.440 206 P HA 0.167 nan 4.420 nan 0.000 0.257 206 P C 0.282 177.573 177.300 -0.015 0.000 1.241 206 P CA 0.749 63.835 63.100 -0.024 0.000 0.816 206 P CB 0.482 32.170 31.700 -0.019 0.000 1.150 207 S N -2.404 113.289 115.700 -0.012 0.000 2.565 207 S HA 0.632 5.105 4.470 0.004 0.000 0.269 207 S C 0.878 175.476 174.600 -0.003 0.000 1.153 207 S CA -0.144 58.052 58.200 -0.006 0.000 0.835 207 S CB 1.085 64.283 63.200 -0.003 0.000 1.122 207 S HN -0.050 nan 8.310 nan 0.000 0.462 208 A N 1.479 124.299 122.820 -0.001 0.000 1.930 208 A HA 0.004 4.326 4.320 0.004 0.000 0.217 208 A C 2.125 179.711 177.584 0.004 0.000 1.175 208 A CA 1.550 53.588 52.037 0.002 0.000 0.627 208 A CB -0.836 18.166 19.000 0.003 0.000 0.815 208 A HN 0.893 nan 8.150 nan 0.000 0.443 209 R N -0.246 120.256 120.500 0.004 0.000 2.083 209 R HA -0.135 4.207 4.340 0.004 0.000 0.237 209 R C 1.802 178.106 176.300 0.007 0.000 1.137 209 R CA 2.063 58.167 56.100 0.006 0.000 0.951 209 R CB -0.396 29.908 30.300 0.005 0.000 0.851 209 R HN 0.315 nan 8.270 nan 0.000 0.434 210 V N 1.014 120.931 119.914 0.005 0.000 2.667 210 V HA -0.166 3.956 4.120 0.004 0.000 0.252 210 V C 2.272 178.370 176.094 0.007 0.000 1.065 210 V CA 1.926 64.229 62.300 0.006 0.000 1.083 210 V CB -0.469 31.354 31.823 0.001 0.000 0.692 210 V HN 0.480 nan 8.190 nan 0.000 0.468 211 E N 0.450 120.653 120.200 0.005 0.000 2.058 211 E HA -0.241 4.112 4.350 0.004 0.000 0.194 211 E C 2.199 178.808 176.600 0.015 0.000 0.997 211 E CA 2.006 58.410 56.400 0.008 0.000 0.801 211 E CB -0.165 29.539 29.700 0.007 0.000 0.746 211 E HN 0.583 nan 8.360 nan 0.000 0.450 212 T N 0.984 115.546 114.554 0.014 0.000 2.684 212 T HA -0.203 4.149 4.350 0.004 0.000 0.267 212 T C 1.833 176.546 174.700 0.022 0.000 1.036 212 T CA 1.624 63.734 62.100 0.017 0.000 1.148 212 T CB -0.250 68.626 68.868 0.013 0.000 0.863 212 T HN 0.301 nan 8.240 nan 0.000 0.436 213 Q N 0.674 120.486 119.800 0.021 0.000 2.045 213 Q HA -0.133 4.209 4.340 0.004 0.000 0.206 213 Q C 2.756 178.778 176.000 0.037 0.000 0.991 213 Q CA 1.645 57.464 55.803 0.026 0.000 0.851 213 Q CB -0.395 28.357 28.738 0.024 0.000 0.911 213 Q HN 0.573 nan 8.270 nan 0.000 0.418 214 A N 1.259 124.100 122.820 0.035 0.000 1.902 214 A HA -0.194 4.129 4.320 0.004 0.000 0.217 214 A C 2.027 179.646 177.584 0.058 0.000 1.181 214 A CA 1.372 53.436 52.037 0.045 0.000 0.623 214 A CB -0.391 18.625 19.000 0.026 0.000 0.818 214 A HN 0.219 nan 8.150 nan 0.000 0.443 215 R N -0.404 120.122 120.500 0.044 0.000 2.090 215 R HA -0.027 4.315 4.340 0.004 0.000 0.228 215 R C 1.952 178.284 176.300 0.053 0.000 1.110 215 R CA 1.284 57.413 56.100 0.047 0.000 0.973 215 R CB -0.238 30.081 30.300 0.032 0.000 0.869 215 R HN 0.459 nan 8.270 nan 0.000 0.440 216 K N 0.479 120.905 120.400 0.044 0.000 2.362 216 K HA -0.054 4.268 4.320 0.004 0.000 0.200 216 K C 1.404 178.032 176.600 0.047 0.000 1.046 216 K CA 0.763 57.073 56.287 0.038 0.000 0.952 216 K CB 0.207 32.723 32.500 0.027 0.000 0.753 216 K HN -0.016 nan 8.250 nan 0.000 0.466 217 K N -0.580 119.864 120.400 0.074 0.000 2.404 217 K HA 0.064 4.386 4.320 0.004 0.000 0.194 217 K C 0.925 177.636 176.600 0.185 0.000 1.023 217 K CA 0.660 57.008 56.287 0.102 0.000 1.094 217 K CB 1.142 33.724 32.500 0.136 0.000 0.841 217 K HN 0.346 nan 8.250 nan 0.000 0.523 218 G N 1.479 110.384 108.800 0.176 0.000 2.157 218 G HA2 -0.226 3.736 3.960 0.004 0.000 0.239 218 G HA3 -0.226 3.736 3.960 0.004 0.000 0.239 218 G C 0.072 175.127 174.900 0.259 0.000 0.982 218 G CA -0.236 45.006 45.100 0.237 0.000 0.650 218 G HN 0.183 nan 8.290 nan 0.000 0.527 219 L N 0.138 121.465 121.223 0.173 0.000 2.417 219 L HA 0.505 4.847 4.340 0.004 0.000 0.268 219 L C 1.898 178.781 176.870 0.021 0.000 1.158 219 L CA 0.066 54.928 54.840 0.036 0.000 0.819 219 L CB 0.779 42.838 42.059 0.000 0.000 1.112 219 L HN 0.435 nan 8.230 nan 0.000 0.458 220 R N 1.170 121.660 120.500 -0.017 0.000 2.412 220 R HA 0.229 4.571 4.340 0.004 0.000 0.212 220 R C 0.304 176.594 176.300 -0.016 0.000 0.878 220 R CA -0.381 55.714 56.100 -0.007 0.000 1.022 220 R CB 0.312 30.608 30.300 -0.008 0.000 1.265 220 R HN 0.436 nan 8.270 nan 0.000 0.620 221 R N 2.039 122.522 120.500 -0.028 0.000 2.522 221 R HA 0.397 4.739 4.340 0.004 0.000 0.290 221 R C -1.287 175.070 176.300 0.095 0.000 1.216 221 R CA -0.264 55.832 56.100 -0.007 0.000 1.250 221 R CB 1.830 32.097 30.300 -0.056 0.000 1.143 221 R HN -0.088 nan 8.270 nan 0.000 0.553 222 V N 1.686 121.653 119.914 0.087 0.000 2.577 222 V HA 0.337 4.460 4.120 0.004 0.000 0.303 222 V C -0.186 175.961 176.094 0.089 0.000 1.042 222 V CA -0.720 61.626 62.300 0.075 0.000 0.872 222 V CB 2.365 34.203 31.823 0.025 0.000 0.998 222 V HN 0.525 nan 8.190 nan 0.000 0.423 223 T N 3.531 118.132 114.554 0.078 0.000 2.786 223 T HA 0.323 4.675 4.350 0.004 0.000 0.283 223 T C -0.229 174.470 174.700 -0.002 0.000 0.992 223 T CA -0.423 61.719 62.100 0.071 0.000 0.954 223 T CB 1.101 70.061 68.868 0.154 0.000 0.934 223 T HN 0.657 nan 8.240 nan 0.000 0.440 224 N N 2.038 120.741 118.700 0.004 0.000 2.430 224 N HA 0.358 5.100 4.740 0.004 0.000 0.265 224 N C 0.923 176.426 175.510 -0.012 0.000 1.100 224 N CA -0.469 52.575 53.050 -0.009 0.000 0.961 224 N CB 1.016 39.503 38.487 -0.001 0.000 1.075 224 N HN 0.655 nan 8.380 nan 0.000 0.478 225 A N 2.935 125.740 122.820 -0.025 0.000 2.067 225 A HA 0.263 4.585 4.320 0.004 0.000 0.217 225 A C 1.572 179.146 177.584 -0.017 0.000 1.156 225 A CA 1.069 53.091 52.037 -0.025 0.000 0.683 225 A CB -0.692 18.285 19.000 -0.039 0.000 0.808 225 A HN 1.102 nan 8.150 nan 0.000 0.455 226 G N -2.289 106.503 108.800 -0.014 0.000 2.299 226 G HA2 0.188 4.150 3.960 0.004 0.000 0.237 226 G HA3 0.188 4.150 3.960 0.004 0.000 0.237 226 G C 0.382 175.276 174.900 -0.011 0.000 1.027 226 G CA 0.638 45.732 45.100 -0.010 0.000 0.619 226 G HN 1.980 nan 8.290 nan 0.000 0.513 227 A N -1.337 121.475 122.820 -0.015 0.000 2.599 227 A HA 0.982 5.305 4.320 0.004 0.000 0.290 227 A C 0.700 178.272 177.584 -0.020 0.000 1.101 227 A CA 0.703 52.731 52.037 -0.014 0.000 0.674 227 A CB 0.363 19.356 19.000 -0.012 0.000 1.277 227 A HN 1.780 nan 8.150 nan 0.000 0.419 228 A N 0.199 123.008 122.820 -0.019 0.000 2.208 228 A HA 0.218 4.540 4.320 0.004 0.000 0.209 228 A C 0.800 178.368 177.584 -0.028 0.000 1.161 228 A CA 1.009 53.031 52.037 -0.024 0.000 0.782 228 A CB -1.045 17.944 19.000 -0.018 0.000 0.816 228 A HN 1.162 nan 8.150 nan 0.000 0.477 229 N N -1.058 117.628 118.700 -0.024 0.000 2.399 229 N HA 0.148 4.891 4.740 0.004 0.000 0.250 229 N C 0.613 176.104 175.510 -0.032 0.000 1.272 229 N CA 0.216 53.251 53.050 -0.026 0.000 0.928 229 N CB 0.282 38.757 38.487 -0.020 0.000 1.158 229 N HN 0.298 nan 8.380 nan 0.000 0.463 230 Q N 0.539 120.319 119.800 -0.034 0.000 2.084 230 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 230 Q C 1.792 177.770 176.000 -0.037 0.000 0.978 230 Q CA 1.850 57.628 55.803 -0.042 0.000 0.844 230 Q CB -0.422 28.291 28.738 -0.043 0.000 0.898 230 Q HN 0.806 nan 8.270 nan 0.000 0.426 231 A N 0.692 123.495 122.820 -0.028 0.000 1.902 231 A HA -0.112 4.211 4.320 0.004 0.000 0.217 231 A C 2.296 179.866 177.584 -0.023 0.000 1.181 231 A CA 1.706 53.730 52.037 -0.023 0.000 0.623 231 A CB -1.061 17.928 19.000 -0.018 0.000 0.818 231 A HN 0.581 nan 8.150 nan 0.000 0.443 232 A N -0.707 122.099 122.820 -0.024 0.000 1.898 232 A HA 0.040 4.362 4.320 0.004 0.000 0.216 232 A C 2.231 179.796 177.584 -0.030 0.000 1.181 232 A CA 1.709 53.733 52.037 -0.023 0.000 0.620 232 A CB -0.840 18.148 19.000 -0.021 0.000 0.819 232 A HN 0.364 nan 8.150 nan 0.000 0.442 233 V N 0.032 119.923 119.914 -0.040 0.000 2.307 233 V HA -0.229 3.893 4.120 0.004 0.000 0.245 233 V C 2.560 178.625 176.094 -0.049 0.000 1.045 233 V CA 1.857 64.125 62.300 -0.053 0.000 1.024 233 V CB -0.720 31.065 31.823 -0.064 0.000 0.651 233 V HN 0.561 nan 8.190 nan 0.000 0.449 234 L N 0.106 121.304 121.223 -0.042 0.000 2.046 234 L HA -0.236 4.106 4.340 0.004 0.000 0.208 234 L C 2.359 179.217 176.870 -0.020 0.000 1.077 234 L CA 2.205 57.025 54.840 -0.033 0.000 0.747 234 L CB -0.634 41.406 42.059 -0.031 0.000 0.896 234 L HN 0.448 nan 8.230 nan 0.000 0.432 235 D N -0.060 120.330 120.400 -0.018 0.000 2.123 235 D HA -0.212 4.430 4.640 0.004 0.000 0.196 235 D C 2.153 178.451 176.300 -0.004 0.000 0.992 235 D CA 1.273 55.267 54.000 -0.009 0.000 0.833 235 D CB 0.118 40.913 40.800 -0.009 0.000 0.954 235 D HN 0.272 nan 8.370 nan 0.000 0.455 236 A N -0.246 122.567 122.820 -0.012 0.000 2.024 236 A HA -0.071 4.252 4.320 0.004 0.000 0.220 236 A C 2.140 179.734 177.584 0.017 0.000 1.164 236 A CA 1.019 53.053 52.037 -0.005 0.000 0.643 236 A CB -0.583 18.396 19.000 -0.034 0.000 0.806 236 A HN 0.411 nan 8.150 nan 0.000 0.451 237 L N -1.658 119.567 121.223 0.003 0.000 2.567 237 L HA 0.365 4.707 4.340 0.004 0.000 0.225 237 L C 1.209 178.098 176.870 0.033 0.000 1.119 237 L CA 0.382 55.238 54.840 0.027 0.000 0.871 237 L CB -0.366 41.690 42.059 -0.005 0.000 1.036 237 L HN 0.605 nan 8.230 nan 0.000 0.459 238 G N 0.000 108.812 108.800 0.020 0.000 5.446 238 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 238 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 238 G CA 0.000 45.109 45.100 0.015 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925