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 1w2b_1_M DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.389 177.584 -0.325 0.000 1.274 1 A CA 0.000 51.831 52.037 -0.343 0.000 0.836 1 A CB 0.000 18.611 19.000 -0.648 0.000 0.831 2 T N 0.208 114.480 114.554 -0.470 0.000 2.851 2 T HA 0.429 4.780 4.350 0.000 0.000 0.262 2 T C 0.951 175.599 174.700 -0.086 0.000 1.043 2 T CA 1.698 63.661 62.100 -0.229 0.000 1.140 2 T CB -0.049 68.706 68.868 -0.188 0.000 0.872 2 T HN 1.410 nan 8.240 nan 0.000 0.446 3 G N -0.033 108.753 108.800 -0.023 0.000 2.606 3 G HA2 0.458 4.418 3.960 0.000 0.000 0.300 3 G HA3 0.458 4.418 3.960 0.000 0.000 0.300 3 G C -2.416 172.521 174.900 0.062 0.000 1.360 3 G CA -0.852 44.260 45.100 0.020 0.000 0.783 3 G HN -0.200 nan 8.290 nan 0.000 0.484 4 P HA -0.031 nan 4.420 nan 0.000 0.219 4 P C 1.579 178.917 177.300 0.062 0.000 1.146 4 P CA 0.742 63.870 63.100 0.048 0.000 0.808 4 P CB 0.261 31.978 31.700 0.028 0.000 0.779 5 R N -2.117 118.426 120.500 0.071 0.000 2.299 5 R HA 0.014 4.354 4.340 0.000 0.000 0.197 5 R C 0.568 176.926 176.300 0.096 0.000 0.971 5 R CA -0.200 55.939 56.100 0.065 0.000 1.030 5 R CB -0.390 29.941 30.300 0.051 0.000 0.932 5 R HN 0.126 nan 8.270 nan 0.000 0.477 6 Y N 1.033 121.331 120.300 -0.005 0.000 2.379 6 Y HA 0.114 4.664 4.550 0.000 0.000 0.337 6 Y C -0.394 175.502 175.900 -0.007 0.000 1.238 6 Y CA -0.070 58.027 58.100 -0.004 0.000 1.405 6 Y CB 0.658 39.116 38.460 -0.003 0.000 1.310 6 Y HN -0.254 nan 8.280 nan 0.000 0.569 7 K N 3.530 123.486 120.400 -0.740 0.000 2.358 7 K HA 0.509 4.829 4.320 0.000 0.000 0.260 7 K C -2.130 174.108 176.600 -0.602 0.000 0.956 7 K CA -0.562 55.425 56.287 -0.500 0.000 0.834 7 K CB 1.043 33.338 32.500 -0.342 0.000 1.102 7 K HN 0.438 nan 8.250 nan 0.000 0.431 8 V N 7.491 127.272 119.914 -0.221 0.000 2.311 8 V HA 0.354 4.474 4.120 0.000 0.000 0.275 8 V C -1.936 174.120 176.094 -0.064 0.000 1.022 8 V CA -1.907 60.354 62.300 -0.066 0.000 0.830 8 V CB 0.899 32.766 31.823 0.073 0.000 1.012 8 V HN 0.839 nan 8.190 nan 0.000 0.452 9 P HA -0.046 nan 4.420 nan 0.000 0.271 9 P C 0.217 177.483 177.300 -0.056 0.000 1.197 9 P CA 0.376 63.443 63.100 -0.056 0.000 0.777 9 P CB 0.357 32.047 31.700 -0.016 0.000 0.827 10 M N 1.532 121.069 119.600 -0.105 0.000 2.252 10 M HA 0.016 4.497 4.480 0.000 0.000 0.333 10 M C 2.024 178.311 176.300 -0.021 0.000 1.111 10 M CA 0.375 55.596 55.300 -0.132 0.000 1.140 10 M CB 0.265 32.642 32.600 -0.372 0.000 1.538 10 M HN 0.392 nan 8.290 nan 0.000 0.448 11 R N 1.652 122.156 120.500 0.007 0.000 2.122 11 R HA -0.197 4.143 4.340 0.000 0.000 0.236 11 R C 1.927 178.283 176.300 0.094 0.000 1.129 11 R CA 2.053 58.181 56.100 0.047 0.000 0.925 11 R CB -0.116 30.211 30.300 0.045 0.000 0.850 11 R HN 0.602 nan 8.270 nan 0.000 0.431 12 R N 0.094 120.692 120.500 0.163 0.000 2.226 12 R HA -0.182 4.158 4.340 0.000 0.000 0.246 12 R C 2.198 178.633 176.300 0.225 0.000 1.161 12 R CA 1.292 57.517 56.100 0.209 0.000 0.997 12 R CB -0.331 30.147 30.300 0.298 0.000 0.870 12 R HN 0.156 nan 8.270 nan 0.000 0.465 13 R N 1.046 121.690 120.500 0.239 0.000 2.062 13 R HA -0.012 4.328 4.340 0.000 0.000 0.226 13 R C 2.105 178.464 176.300 0.098 0.000 1.125 13 R CA 1.440 57.649 56.100 0.181 0.000 0.966 13 R CB -0.231 30.141 30.300 0.120 0.000 0.861 13 R HN 0.095 nan 8.270 nan 0.000 0.433 14 R N 0.775 121.318 120.500 0.072 0.000 2.103 14 R HA -0.148 4.192 4.340 0.000 0.000 0.234 14 R C 2.072 178.403 176.300 0.053 0.000 1.132 14 R CA 2.081 58.215 56.100 0.056 0.000 0.925 14 R CB -0.617 29.713 30.300 0.050 0.000 0.842 14 R HN 0.407 nan 8.270 nan 0.000 0.430 15 E N 0.399 120.631 120.200 0.054 0.000 2.401 15 E HA -0.198 4.152 4.350 0.000 0.000 0.204 15 E C 0.531 177.153 176.600 0.037 0.000 1.036 15 E CA 0.623 57.048 56.400 0.043 0.000 0.856 15 E CB -0.249 29.477 29.700 0.042 0.000 0.770 15 E HN 0.491 nan 8.360 nan 0.000 0.527 16 A N 0.679 123.526 122.820 0.046 0.000 2.667 16 A HA -0.292 4.028 4.320 0.000 0.000 0.298 16 A C 1.036 178.633 177.584 0.022 0.000 1.483 16 A CA 1.465 53.524 52.037 0.037 0.000 0.738 16 A CB -1.715 17.302 19.000 0.028 0.000 1.067 16 A HN 0.417 nan 8.150 nan 0.000 0.451 17 R N -1.358 119.153 120.500 0.020 0.000 2.383 17 R HA 0.149 4.490 4.340 0.000 0.000 0.205 17 R C 0.010 176.284 176.300 -0.044 0.000 0.875 17 R CA 0.961 57.057 56.100 -0.008 0.000 1.039 17 R CB 0.589 30.887 30.300 -0.004 0.000 1.267 17 R HN 0.455 nan 8.270 nan 0.000 0.635 18 T N 0.925 115.441 114.554 -0.063 0.000 2.824 18 T HA 0.106 4.456 4.350 0.000 0.000 0.282 18 T C -1.188 173.422 174.700 -0.150 0.000 0.993 18 T CA -0.590 61.392 62.100 -0.196 0.000 0.967 18 T CB 2.155 70.740 68.868 -0.473 0.000 0.960 18 T HN -0.058 nan 8.240 nan 0.000 0.441 19 D N 2.470 122.796 120.400 -0.123 0.000 2.522 19 D HA 0.100 4.740 4.640 0.000 0.000 0.218 19 D C 0.493 176.781 176.300 -0.021 0.000 1.149 19 D CA -0.375 53.622 54.000 -0.005 0.000 0.981 19 D CB 0.067 40.877 40.800 0.015 0.000 1.041 19 D HN 0.532 nan 8.370 nan 0.000 0.518 20 Y N 1.233 121.547 120.300 0.023 0.000 2.283 20 Y HA -0.260 4.290 4.550 0.000 0.000 0.285 20 Y C 2.393 178.274 175.900 -0.030 0.000 1.176 20 Y CA 1.268 59.357 58.100 -0.019 0.000 1.229 20 Y CB -0.113 38.312 38.460 -0.059 0.000 0.975 20 Y HN 0.582 nan 8.280 nan 0.000 0.537 21 H N -0.318 118.826 119.070 0.123 0.000 2.276 21 H HA -0.194 4.362 4.556 0.000 0.000 0.301 21 H C 2.272 177.622 175.328 0.036 0.000 1.073 21 H CA 1.942 58.032 56.048 0.070 0.000 1.311 21 H CB -0.422 29.370 29.762 0.050 0.000 1.379 21 H HN 0.422 nan 8.280 nan 0.000 0.494 22 Q N 0.953 120.848 119.800 0.158 0.000 2.061 22 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 22 Q C 2.496 178.517 176.000 0.036 0.000 0.984 22 Q CA 1.676 57.523 55.803 0.074 0.000 0.846 22 Q CB 0.000 28.761 28.738 0.039 0.000 0.902 22 Q HN 0.236 nan 8.270 nan 0.000 0.421 23 R N -0.093 120.406 120.500 -0.001 0.000 2.119 23 R HA -0.225 4.115 4.340 0.000 0.000 0.246 23 R C 2.283 178.583 176.300 0.000 0.000 1.146 23 R CA 1.708 57.787 56.100 -0.036 0.000 0.962 23 R CB -0.474 29.754 30.300 -0.120 0.000 0.863 23 R HN 0.349 nan 8.270 nan 0.000 0.442 24 L N 0.911 122.150 121.223 0.026 0.000 1.976 24 L HA -0.106 4.234 4.340 0.000 0.000 0.209 24 L C 2.170 179.057 176.870 0.028 0.000 1.071 24 L CA 1.896 56.754 54.840 0.029 0.000 0.746 24 L CB -0.540 41.536 42.059 0.029 0.000 0.890 24 L HN 0.106 nan 8.230 nan 0.000 0.432 25 R N -1.174 119.351 120.500 0.042 0.000 2.261 25 R HA -0.180 4.160 4.340 0.000 0.000 0.236 25 R C 1.860 178.174 176.300 0.024 0.000 1.141 25 R CA 0.847 56.969 56.100 0.037 0.000 1.001 25 R CB -0.272 30.057 30.300 0.048 0.000 0.866 25 R HN 0.271 nan 8.270 nan 0.000 0.468 26 L N -0.095 121.139 121.223 0.018 0.000 2.022 26 L HA -0.048 4.292 4.340 0.000 0.000 0.204 26 L C 2.001 178.875 176.870 0.007 0.000 1.076 26 L CA 1.511 56.357 54.840 0.010 0.000 0.749 26 L CB -1.071 40.988 42.059 -0.000 0.000 0.903 26 L HN 0.170 nan 8.230 nan 0.000 0.439 27 L N -0.350 120.877 121.223 0.006 0.000 2.137 27 L HA -0.285 4.055 4.340 0.000 0.000 0.213 27 L C 2.507 179.381 176.870 0.007 0.000 1.085 27 L CA 1.089 55.932 54.840 0.005 0.000 0.760 27 L CB -0.725 41.338 42.059 0.008 0.000 0.893 27 L HN 0.304 nan 8.230 nan 0.000 0.434 28 K N 0.249 120.655 120.400 0.010 0.000 2.173 28 K HA -0.218 4.102 4.320 0.000 0.000 0.207 28 K C 2.311 178.915 176.600 0.006 0.000 1.046 28 K CA 1.870 58.163 56.287 0.009 0.000 0.929 28 K CB -0.482 32.025 32.500 0.011 0.000 0.720 28 K HN 0.546 nan 8.250 nan 0.000 0.453 29 S N -0.151 115.552 115.700 0.005 0.000 2.440 29 S HA -0.094 4.376 4.470 0.000 0.000 0.238 29 S C 1.652 176.253 174.600 0.002 0.000 1.010 29 S CA 1.280 59.482 58.200 0.003 0.000 0.972 29 S CB -0.505 62.697 63.200 0.003 0.000 0.774 29 S HN 0.489 nan 8.310 nan 0.000 0.501 30 G N 0.797 109.599 108.800 0.002 0.000 2.168 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 30 G C -0.066 174.834 174.900 -0.000 0.000 0.977 30 G CA 0.661 45.761 45.100 0.001 0.000 0.659 30 G HN 0.672 nan 8.290 nan 0.000 0.533 31 K N 0.310 120.710 120.400 -0.000 0.000 2.208 31 K HA 0.553 4.873 4.320 0.000 0.000 0.247 31 K C -2.619 173.980 176.600 -0.003 0.000 0.953 31 K CA -2.197 54.089 56.287 -0.001 0.000 0.837 31 K CB 1.662 34.162 32.500 -0.000 0.000 1.131 31 K HN -0.053 nan 8.250 nan 0.000 0.431 32 P HA 0.092 nan 4.420 nan 0.000 0.269 32 P C -0.855 176.440 177.300 -0.007 0.000 1.215 32 P CA -0.126 62.970 63.100 -0.007 0.000 0.780 32 P CB 0.584 32.279 31.700 -0.009 0.000 0.898 33 R N 1.439 121.934 120.500 -0.010 0.000 2.457 33 R HA 0.455 4.796 4.340 0.000 0.000 0.284 33 R C -0.422 175.870 176.300 -0.014 0.000 1.024 33 R CA -0.859 55.235 56.100 -0.010 0.000 1.025 33 R CB 0.471 30.763 30.300 -0.014 0.000 1.063 33 R HN 0.328 nan 8.270 nan 0.000 0.493 34 L N 3.451 124.667 121.223 -0.011 0.000 2.504 34 L HA 0.228 4.568 4.340 0.000 0.000 0.249 34 L C -0.944 175.916 176.870 -0.017 0.000 1.120 34 L CA -0.485 54.344 54.840 -0.017 0.000 0.997 34 L CB 1.041 43.091 42.059 -0.016 0.000 1.349 34 L HN 0.308 nan 8.230 nan 0.000 0.439 35 V N 3.399 123.299 119.914 -0.023 0.000 2.475 35 V HA 0.282 4.402 4.120 0.000 0.000 0.292 35 V C 0.977 177.050 176.094 -0.034 0.000 1.003 35 V CA 0.461 62.744 62.300 -0.028 0.000 1.120 35 V CB 0.027 31.831 31.823 -0.032 0.000 0.937 35 V HN 0.812 nan 8.190 nan 0.000 0.476 36 A N 7.579 130.380 122.820 -0.033 0.000 2.293 36 A HA 0.775 5.095 4.320 0.000 0.000 0.312 36 A C -0.080 177.473 177.584 -0.052 0.000 1.309 36 A CA -0.774 51.238 52.037 -0.042 0.000 0.839 36 A CB 0.463 19.446 19.000 -0.028 0.000 1.155 36 A HN 0.678 nan 8.150 nan 0.000 0.501 37 R N 1.505 121.969 120.500 -0.060 0.000 2.854 37 R HA 0.636 4.976 4.340 0.000 0.000 0.271 37 R C -0.754 175.508 176.300 -0.064 0.000 0.996 37 R CA -0.495 55.570 56.100 -0.059 0.000 0.961 37 R CB 2.192 32.461 30.300 -0.052 0.000 1.182 37 R HN 0.843 nan 8.270 nan 0.000 0.479 38 K N -0.302 120.068 120.400 -0.051 0.000 2.395 38 K HA 0.645 4.965 4.320 0.000 0.000 0.245 38 K C -0.581 176.006 176.600 -0.021 0.000 1.017 38 K CA -0.853 55.410 56.287 -0.041 0.000 0.852 38 K CB 2.062 34.540 32.500 -0.037 0.000 1.311 38 K HN 0.414 nan 8.250 nan 0.000 0.452 39 S N -0.553 115.145 115.700 -0.002 0.000 2.564 39 S HA 0.225 4.695 4.470 0.000 0.000 0.274 39 S C 0.129 174.730 174.600 0.003 0.000 1.124 39 S CA -0.754 57.458 58.200 0.020 0.000 0.869 39 S CB 1.127 64.371 63.200 0.074 0.000 1.105 39 S HN 0.675 nan 8.310 nan 0.000 0.472 40 N N 2.306 121.006 118.700 -0.000 0.000 2.091 40 N HA -0.115 4.626 4.740 0.000 0.000 0.193 40 N C 0.956 176.435 175.510 -0.053 0.000 1.021 40 N CA 1.570 54.609 53.050 -0.018 0.000 0.862 40 N CB -0.143 38.338 38.487 -0.010 0.000 1.018 40 N HN 0.589 nan 8.380 nan 0.000 0.429 41 K N -1.082 119.269 120.400 -0.082 0.000 2.354 41 K HA 0.121 4.441 4.320 0.000 0.000 0.194 41 K C 0.104 176.397 176.600 -0.512 0.000 1.038 41 K CA 0.234 56.364 56.287 -0.261 0.000 1.052 41 K CB 0.581 32.915 32.500 -0.276 0.000 0.861 41 K HN 0.251 nan 8.250 nan 0.000 0.535 42 H N -1.124 117.965 119.070 0.032 0.000 2.943 42 H HA 0.397 4.953 4.556 0.000 0.000 0.323 42 H C -1.145 174.136 175.328 -0.079 0.000 1.296 42 H CA -0.785 55.269 56.048 0.010 0.000 1.155 42 H CB 1.999 31.814 29.762 0.087 0.000 1.882 42 H HN -0.327 nan 8.280 nan 0.000 0.553 43 V N 1.455 121.374 119.914 0.009 0.000 2.569 43 V HA 0.342 4.462 4.120 0.000 0.000 0.301 43 V C -0.230 175.735 176.094 -0.216 0.000 1.044 43 V CA -0.649 61.599 62.300 -0.087 0.000 0.874 43 V CB 2.441 34.243 31.823 -0.034 0.000 1.002 43 V HN 0.595 nan 8.190 nan 0.000 0.424 44 R N 3.511 123.884 120.500 -0.212 0.000 2.711 44 R HA 0.903 5.243 4.340 0.000 0.000 0.284 44 R C -0.866 175.366 176.300 -0.115 0.000 0.968 44 R CA -0.272 55.699 56.100 -0.214 0.000 0.924 44 R CB 2.047 32.202 30.300 -0.241 0.000 1.162 44 R HN 0.828 nan 8.270 nan 0.000 0.465 45 A N 3.372 126.138 122.820 -0.090 0.000 2.398 45 A HA 0.487 4.807 4.320 0.000 0.000 0.301 45 A C -1.473 176.082 177.584 -0.049 0.000 1.041 45 A CA -0.677 51.320 52.037 -0.067 0.000 0.711 45 A CB 1.812 20.767 19.000 -0.075 0.000 1.240 45 A HN 0.736 nan 8.150 nan 0.000 0.420 46 Q N 1.219 120.995 119.800 -0.041 0.000 2.359 46 Q HA 0.553 4.893 4.340 0.000 0.000 0.274 46 Q C -1.444 174.539 176.000 -0.028 0.000 1.074 46 Q CA -0.583 55.202 55.803 -0.030 0.000 0.810 46 Q CB 2.846 31.570 28.738 -0.024 0.000 1.342 46 Q HN 0.666 nan 8.270 nan 0.000 0.427 47 L N 2.719 123.928 121.223 -0.024 0.000 2.313 47 L HA 0.464 4.804 4.340 0.000 0.000 0.273 47 L C -0.942 175.919 176.870 -0.016 0.000 1.028 47 L CA -0.744 54.083 54.840 -0.021 0.000 0.871 47 L CB 1.031 43.076 42.059 -0.023 0.000 1.242 47 L HN 0.354 nan 8.230 nan 0.000 0.434 48 V N 1.733 121.637 119.914 -0.016 0.000 2.427 48 V HA 0.403 4.523 4.120 0.000 0.000 0.286 48 V C 0.445 176.533 176.094 -0.011 0.000 1.034 48 V CA -0.334 61.959 62.300 -0.013 0.000 0.893 48 V CB 1.730 33.544 31.823 -0.015 0.000 0.982 48 V HN 0.642 nan 8.190 nan 0.000 0.452 49 T N 3.766 118.315 114.554 -0.008 0.000 2.948 49 T HA 0.649 4.999 4.350 0.000 0.000 0.285 49 T C -0.699 173.999 174.700 -0.004 0.000 1.019 49 T CA -0.491 61.606 62.100 -0.006 0.000 1.013 49 T CB 1.305 70.170 68.868 -0.004 0.000 1.117 49 T HN 0.400 nan 8.240 nan 0.000 0.533 50 L N 1.926 123.148 121.223 -0.002 0.000 2.350 50 L HA 0.739 5.079 4.340 0.000 0.000 0.275 50 L C 0.520 177.391 176.870 0.003 0.000 1.099 50 L CA 0.459 55.300 54.840 0.001 0.000 0.808 50 L CB 0.911 42.971 42.059 0.003 0.000 1.149 50 L HN 0.815 nan 8.230 nan 0.000 0.442 51 G N 3.181 111.984 108.800 0.005 0.000 2.798 51 G HA2 0.553 4.513 3.960 0.000 0.000 0.286 51 G HA3 0.553 4.513 3.960 0.000 0.000 0.286 51 G C -2.297 172.607 174.900 0.007 0.000 1.389 51 G CA -0.647 44.456 45.100 0.005 0.000 0.894 51 G HN 0.497 nan 8.290 nan 0.000 0.488 52 P HA 0.029 nan 4.420 nan 0.000 0.215 52 P C 0.981 178.286 177.300 0.008 0.000 1.157 52 P CA 0.857 63.961 63.100 0.006 0.000 0.859 52 P CB 0.368 32.071 31.700 0.005 0.000 0.786 53 N N -1.076 117.629 118.700 0.009 0.000 2.187 53 N HA 0.281 5.021 4.740 0.000 0.000 0.212 53 N C 0.655 176.173 175.510 0.014 0.000 1.152 53 N CA 0.548 53.605 53.050 0.010 0.000 0.872 53 N CB 1.574 40.066 38.487 0.008 0.000 1.025 53 N HN 0.148 nan 8.380 nan 0.000 0.514 54 G N 0.147 108.955 108.800 0.014 0.000 2.352 54 G HA2 -0.052 3.908 3.960 0.000 0.000 0.302 54 G HA3 -0.052 3.908 3.960 0.000 0.000 0.302 54 G C -1.896 173.010 174.900 0.010 0.000 1.370 54 G CA -0.837 44.273 45.100 0.015 0.000 0.918 54 G HN -0.109 nan 8.290 nan 0.000 0.610 55 D N 0.368 120.773 120.400 0.007 0.000 2.368 55 D HA 0.365 5.006 4.640 0.000 0.000 0.240 55 D C -0.392 175.908 176.300 0.000 0.000 1.169 55 D CA 0.474 54.475 54.000 0.001 0.000 0.906 55 D CB 0.952 41.749 40.800 -0.005 0.000 1.187 55 D HN 0.278 nan 8.370 nan 0.000 0.435 56 D N 0.250 120.649 120.400 -0.001 0.000 2.256 56 D HA 0.265 4.905 4.640 0.000 0.000 0.246 56 D C -0.525 175.773 176.300 -0.004 0.000 1.042 56 D CA -0.244 53.755 54.000 -0.002 0.000 0.841 56 D CB 1.701 42.501 40.800 -0.001 0.000 1.223 56 D HN 0.035 nan 8.370 nan 0.000 0.470 57 T N 2.628 117.180 114.554 -0.003 0.000 2.788 57 T HA 0.212 4.562 4.350 0.000 0.000 0.296 57 T C 1.250 175.947 174.700 -0.004 0.000 1.009 57 T CA -0.394 61.703 62.100 -0.005 0.000 0.949 57 T CB 0.964 69.829 68.868 -0.004 0.000 0.946 57 T HN 0.067 nan 8.240 nan 0.000 0.453 58 L N 2.224 123.443 121.223 -0.006 0.000 2.298 58 L HA 0.521 4.861 4.340 0.000 0.000 0.209 58 L C 1.212 178.078 176.870 -0.006 0.000 1.084 58 L CA 0.536 55.373 54.840 -0.006 0.000 0.816 58 L CB -0.240 41.815 42.059 -0.007 0.000 0.967 58 L HN 0.681 nan 8.230 nan 0.000 0.460 59 A N -0.992 121.822 122.820 -0.010 0.000 2.427 59 A HA 0.766 5.086 4.320 0.000 0.000 0.298 59 A C -0.330 177.245 177.584 -0.015 0.000 1.036 59 A CA -0.096 51.934 52.037 -0.013 0.000 0.701 59 A CB 1.331 20.319 19.000 -0.019 0.000 1.250 59 A HN 0.084 nan 8.150 nan 0.000 0.412 60 S N 0.356 116.050 115.700 -0.010 0.000 2.732 60 S HA 0.989 5.459 4.470 0.000 0.000 0.293 60 S C -0.521 174.074 174.600 -0.008 0.000 1.159 60 S CA -0.288 57.907 58.200 -0.009 0.000 0.847 60 S CB 1.810 65.012 63.200 0.004 0.000 1.169 60 S HN 2.525 nan 8.310 nan 0.000 0.501 61 A N 0.857 123.675 122.820 -0.003 0.000 2.560 61 A HA 0.618 4.938 4.320 0.000 0.000 0.300 61 A C -1.514 176.087 177.584 0.028 0.000 1.062 61 A CA -0.536 51.504 52.037 0.004 0.000 0.767 61 A CB 0.764 19.738 19.000 -0.044 0.000 1.288 61 A HN 0.958 nan 8.150 nan 0.000 0.396 62 H N 1.699 120.742 119.070 -0.044 0.000 2.569 62 H HA 0.553 5.109 4.556 0.000 0.000 0.357 62 H C 1.377 176.676 175.328 -0.048 0.000 1.153 62 H CA 0.264 56.281 56.048 -0.052 0.000 1.193 62 H CB 2.392 32.109 29.762 -0.075 0.000 1.602 62 H HN 0.784 nan 8.280 nan 0.000 0.523 63 S N 1.968 117.785 115.700 0.195 0.000 2.399 63 S HA -0.208 4.262 4.470 0.000 0.000 0.231 63 S C 2.105 176.860 174.600 0.258 0.000 1.022 63 S CA 1.279 59.592 58.200 0.188 0.000 0.983 63 S CB -0.416 62.918 63.200 0.225 0.000 0.803 63 S HN 0.650 nan 8.310 nan 0.000 0.480 64 S N 3.708 119.590 115.700 0.303 0.000 2.353 64 S HA -0.230 4.240 4.470 0.000 0.000 0.222 64 S C 1.607 176.231 174.600 0.041 0.000 1.035 64 S CA 1.342 59.541 58.200 -0.002 0.000 1.025 64 S CB -1.221 61.690 63.200 -0.482 0.000 0.902 64 S HN 0.804 nan 8.310 nan 0.000 0.440 65 D N 1.025 121.437 120.400 0.019 0.000 2.348 65 D HA -0.006 4.634 4.640 0.000 0.000 0.248 65 D C 1.551 177.951 176.300 0.167 0.000 1.142 65 D CA 0.086 54.129 54.000 0.072 0.000 0.904 65 D CB -0.069 40.769 40.800 0.063 0.000 0.901 65 D HN 0.421 nan 8.370 nan 0.000 0.523 66 L N 1.421 122.725 121.223 0.136 0.000 2.049 66 L HA 0.120 4.460 4.340 0.000 0.000 0.203 66 L C 2.484 179.512 176.870 0.264 0.000 1.074 66 L CA 1.568 56.465 54.840 0.096 0.000 0.749 66 L CB -0.846 41.118 42.059 -0.159 0.000 0.907 66 L HN 0.068 nan 8.230 nan 0.000 0.439 67 A N -0.881 122.120 122.820 0.301 0.000 2.139 67 A HA -0.288 4.032 4.320 0.000 0.000 0.221 67 A C 2.179 179.897 177.584 0.224 0.000 1.159 67 A CA 1.677 53.921 52.037 0.346 0.000 0.662 67 A CB -0.884 18.276 19.000 0.266 0.000 0.796 67 A HN 0.649 nan 8.150 nan 0.000 0.463 68 E N -1.783 118.523 120.200 0.177 0.000 2.463 68 E HA -0.165 4.186 4.350 0.000 0.000 0.201 68 E C 0.103 176.579 176.600 -0.206 0.000 1.045 68 E CA 0.769 57.166 56.400 -0.006 0.000 0.872 68 E CB -0.093 29.594 29.700 -0.022 0.000 0.797 68 E HN 0.810 nan 8.360 nan 0.000 0.538 69 Y N -1.387 118.973 120.300 0.101 0.000 2.682 69 Y HA 0.335 4.885 4.550 0.000 0.000 0.251 69 Y C 0.847 176.843 175.900 0.160 0.000 1.172 69 Y CA 0.150 58.312 58.100 0.103 0.000 1.186 69 Y CB 1.698 40.204 38.460 0.077 0.000 1.216 69 Y HN 0.085 nan 8.280 nan 0.000 0.540 70 G N -0.463 108.506 108.800 0.282 0.000 2.173 70 G HA2 -0.239 3.721 3.960 0.000 0.000 0.174 70 G HA3 -0.239 3.721 3.960 0.000 0.000 0.174 70 G C -0.378 174.811 174.900 0.483 0.000 1.025 70 G CA -0.556 44.718 45.100 0.290 0.000 0.706 70 G HN 0.363 nan 8.290 nan 0.000 0.499 71 W N 0.836 122.253 121.300 0.194 0.000 2.361 71 W HA 0.642 5.302 4.660 0.000 0.000 0.309 71 W C 0.190 176.739 176.519 0.050 0.000 1.122 71 W CA -0.514 56.900 57.345 0.115 0.000 1.208 71 W CB 1.286 30.760 29.460 0.023 0.000 1.246 71 W HN 0.244 nan 8.180 nan 0.000 0.490 72 E N 4.030 124.005 120.200 -0.376 0.000 2.995 72 E HA 0.353 4.703 4.350 0.000 0.000 0.203 72 E C -0.506 175.440 176.600 -1.091 0.000 0.980 72 E CA -0.036 56.094 56.400 -0.449 0.000 1.172 72 E CB 0.346 29.929 29.700 -0.195 0.000 1.088 72 E HN 0.378 nan 8.360 nan 0.000 0.463 73 A N 0.717 122.687 122.820 -1.416 0.000 2.387 73 A HA 0.745 5.065 4.320 0.000 0.000 0.298 73 A C -2.652 174.678 177.584 -0.423 0.000 1.165 73 A CA -1.539 49.787 52.037 -1.185 0.000 0.814 73 A CB 0.708 18.919 19.000 -1.315 0.000 1.357 73 A HN 0.043 nan 8.150 nan 0.000 0.443 74 P HA 0.102 nan 4.420 nan 0.000 0.272 74 P C 0.455 177.861 177.300 0.176 0.000 1.243 74 P CA 0.869 63.923 63.100 -0.078 0.000 0.803 74 P CB 0.326 31.918 31.700 -0.180 0.000 0.974 75 T N -4.386 110.223 114.554 0.092 0.000 3.337 75 T HA 0.409 4.759 4.350 0.000 0.000 0.299 75 T C 0.668 175.398 174.700 0.051 0.000 0.998 75 T CA -0.208 61.992 62.100 0.167 0.000 0.948 75 T CB -0.475 68.550 68.868 0.261 0.000 1.170 75 T HN 0.465 nan 8.240 nan 0.000 0.508 76 G N 1.854 110.663 108.800 0.015 0.000 4.864 76 G HA2 0.486 4.446 3.960 0.000 0.000 0.280 76 G HA3 0.486 4.446 3.960 0.000 0.000 0.280 76 G C -0.447 174.482 174.900 0.049 0.000 1.239 76 G CA -0.811 44.289 45.100 0.001 0.000 0.951 76 G HN 0.552 nan 8.290 nan 0.000 0.583 77 N N -1.271 117.489 118.700 0.101 0.000 3.091 77 N HA 0.495 5.235 4.740 0.000 0.000 0.329 77 N C 1.279 176.865 175.510 0.128 0.000 1.430 77 N CA -1.044 52.088 53.050 0.137 0.000 0.755 77 N CB 0.669 39.273 38.487 0.194 0.000 1.626 77 N HN -0.222 nan 8.380 nan 0.000 0.614 78 M N -0.809 118.878 119.600 0.145 0.000 2.077 78 M HA 0.062 4.542 4.480 0.000 0.000 0.261 78 M C -0.947 175.398 176.300 0.074 0.000 1.070 78 M CA 1.407 56.752 55.300 0.075 0.000 1.125 78 M CB -2.246 30.343 32.600 -0.018 0.000 1.339 78 M HN 0.443 nan 8.290 nan 0.000 0.409 79 P HA -0.087 nan 4.420 nan 0.000 0.216 79 P C 1.922 179.349 177.300 0.212 0.000 1.153 79 P CA 1.402 64.511 63.100 0.016 0.000 0.848 79 P CB -0.026 31.716 31.700 0.071 0.000 0.787 80 S N -0.823 114.973 115.700 0.160 0.000 2.351 80 S HA -0.223 4.247 4.470 0.000 0.000 0.220 80 S C 2.004 176.612 174.600 0.013 0.000 1.035 80 S CA 1.596 59.800 58.200 0.007 0.000 1.031 80 S CB -1.183 62.082 63.200 0.108 0.000 0.928 80 S HN 0.066 nan 8.310 nan 0.000 0.433 81 A N 0.430 123.292 122.820 0.069 0.000 1.903 81 A HA -0.182 4.138 4.320 0.000 0.000 0.219 81 A C 1.960 179.586 177.584 0.070 0.000 1.191 81 A CA 2.179 54.247 52.037 0.051 0.000 0.638 81 A CB -1.446 17.590 19.000 0.061 0.000 0.823 81 A HN 0.765 nan 8.150 nan 0.000 0.451 82 Y N 0.562 120.909 120.300 0.079 0.000 2.006 82 Y HA -0.288 4.262 4.550 0.000 0.000 0.266 82 Y C 2.131 178.066 175.900 0.058 0.000 1.133 82 Y CA 2.338 60.520 58.100 0.138 0.000 1.098 82 Y CB -0.608 38.053 38.460 0.335 0.000 0.969 82 Y HN 0.240 nan 8.280 nan 0.000 0.482 83 L N -0.558 120.855 121.223 0.317 0.000 2.021 83 L HA -0.354 3.986 4.340 0.000 0.000 0.215 83 L C 2.331 179.115 176.870 -0.143 0.000 1.074 83 L CA 2.087 56.959 54.840 0.054 0.000 0.760 83 L CB -1.343 40.642 42.059 -0.123 0.000 0.889 83 L HN 0.331 nan 8.230 nan 0.000 0.433 84 T N -0.232 114.237 114.554 -0.140 0.000 2.684 84 T HA -0.170 4.181 4.350 0.000 0.000 0.267 84 T C 1.893 176.503 174.700 -0.150 0.000 1.036 84 T CA 1.474 63.492 62.100 -0.137 0.000 1.148 84 T CB -0.764 68.044 68.868 -0.101 0.000 0.863 84 T HN 0.607 nan 8.240 nan 0.000 0.436 85 G N 1.274 109.967 108.800 -0.179 0.000 2.418 85 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 85 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 85 G C 1.518 176.276 174.900 -0.236 0.000 1.158 85 G CA 0.741 45.719 45.100 -0.203 0.000 0.771 85 G HN 0.404 nan 8.290 nan 0.000 0.545 86 L N 0.044 121.078 121.223 -0.315 0.000 2.046 86 L HA 0.071 4.411 4.340 0.000 0.000 0.208 86 L C 2.563 179.329 176.870 -0.172 0.000 1.077 86 L CA 1.522 56.212 54.840 -0.251 0.000 0.747 86 L CB -0.600 41.335 42.059 -0.206 0.000 0.896 86 L HN 0.213 nan 8.230 nan 0.000 0.432 87 L N -0.130 120.984 121.223 -0.182 0.000 1.976 87 L HA -0.128 4.212 4.340 0.000 0.000 0.209 87 L C 2.545 179.339 176.870 -0.126 0.000 1.071 87 L CA 2.268 56.998 54.840 -0.183 0.000 0.746 87 L CB -1.145 40.785 42.059 -0.215 0.000 0.890 87 L HN 0.269 nan 8.230 nan 0.000 0.432 88 A N -0.547 122.207 122.820 -0.110 0.000 1.940 88 A HA -0.132 4.188 4.320 0.000 0.000 0.219 88 A C 2.313 179.850 177.584 -0.079 0.000 1.176 88 A CA 1.758 53.748 52.037 -0.079 0.000 0.631 88 A CB -1.704 17.252 19.000 -0.074 0.000 0.814 88 A HN 0.596 nan 8.150 nan 0.000 0.446 89 G N 0.166 108.904 108.800 -0.103 0.000 2.480 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 89 G C 1.546 176.401 174.900 -0.075 0.000 1.200 89 G CA 1.198 46.241 45.100 -0.095 0.000 0.782 89 G HN 0.468 nan 8.290 nan 0.000 0.554 90 L N -0.264 120.911 121.223 -0.080 0.000 2.012 90 L HA -0.104 4.236 4.340 0.000 0.000 0.210 90 L C 3.090 179.933 176.870 -0.045 0.000 1.073 90 L CA 1.430 56.233 54.840 -0.061 0.000 0.748 90 L CB -0.483 41.533 42.059 -0.072 0.000 0.891 90 L HN 0.118 nan 8.230 nan 0.000 0.431 91 R N -0.012 120.460 120.500 -0.047 0.000 2.159 91 R HA -0.152 4.188 4.340 0.000 0.000 0.237 91 R C 2.387 178.673 176.300 -0.024 0.000 1.131 91 R CA 1.241 57.325 56.100 -0.027 0.000 0.982 91 R CB -0.438 29.847 30.300 -0.024 0.000 0.868 91 R HN 0.422 nan 8.270 nan 0.000 0.453 92 A N 0.337 123.138 122.820 -0.033 0.000 1.968 92 A HA -0.115 4.205 4.320 0.000 0.000 0.217 92 A C 1.922 179.491 177.584 -0.025 0.000 1.169 92 A CA 0.810 52.829 52.037 -0.029 0.000 0.638 92 A CB -0.079 18.898 19.000 -0.037 0.000 0.812 92 A HN 0.158 nan 8.150 nan 0.000 0.446 93 Q N -0.243 119.540 119.800 -0.027 0.000 2.049 93 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 93 Q C 1.827 177.818 176.000 -0.015 0.000 0.971 93 Q CA 1.180 56.970 55.803 -0.022 0.000 0.833 93 Q CB -0.321 28.402 28.738 -0.024 0.000 0.896 93 Q HN 0.607 nan 8.270 nan 0.000 0.434 94 E N 0.560 120.753 120.200 -0.012 0.000 2.153 94 E HA -0.090 4.260 4.350 0.000 0.000 0.194 94 E C 1.568 178.165 176.600 -0.005 0.000 0.988 94 E CA 0.936 57.332 56.400 -0.006 0.000 0.811 94 E CB -0.054 29.645 29.700 -0.002 0.000 0.746 94 E HN 0.270 nan 8.360 nan 0.000 0.466 95 A N -0.342 122.474 122.820 -0.008 0.000 2.235 95 A HA 0.214 4.534 4.320 0.000 0.000 0.208 95 A C 1.748 179.328 177.584 -0.007 0.000 1.172 95 A CA 1.308 53.341 52.037 -0.006 0.000 0.786 95 A CB -0.272 18.723 19.000 -0.008 0.000 0.804 95 A HN 0.310 nan 8.150 nan 0.000 0.479 96 G N -1.674 107.122 108.800 -0.008 0.000 2.268 96 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 96 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 96 G C 0.402 175.296 174.900 -0.010 0.000 1.010 96 G CA 0.049 45.145 45.100 -0.008 0.000 0.618 96 G HN 0.853 nan 8.290 nan 0.000 0.516 97 V N 1.283 121.190 119.914 -0.012 0.000 2.814 97 V HA 0.192 4.312 4.120 0.000 0.000 0.307 97 V C 1.361 177.445 176.094 -0.016 0.000 1.089 97 V CA 1.828 64.120 62.300 -0.014 0.000 1.212 97 V CB 1.159 32.971 31.823 -0.017 0.000 0.912 97 V HN 0.587 nan 8.190 nan 0.000 0.497 98 E N 2.012 122.203 120.200 -0.014 0.000 2.406 98 E HA 0.145 4.495 4.350 0.000 0.000 0.204 98 E C 0.226 176.817 176.600 -0.015 0.000 0.820 98 E CA 0.064 56.456 56.400 -0.015 0.000 1.136 98 E CB 0.866 30.559 29.700 -0.011 0.000 1.129 98 E HN 0.927 nan 8.360 nan 0.000 0.530 99 E N 0.725 120.918 120.200 -0.012 0.000 2.340 99 E HA 0.765 5.115 4.350 0.000 0.000 0.273 99 E C -1.217 175.378 176.600 -0.008 0.000 0.891 99 E CA -1.056 55.339 56.400 -0.009 0.000 0.757 99 E CB 2.670 32.368 29.700 -0.003 0.000 1.231 99 E HN 0.037 nan 8.360 nan 0.000 0.439 100 A N 1.589 124.405 122.820 -0.006 0.000 2.602 100 A HA 0.634 4.955 4.320 0.000 0.000 0.290 100 A C -1.265 176.321 177.584 0.003 0.000 1.114 100 A CA -0.692 51.342 52.037 -0.005 0.000 0.683 100 A CB 1.619 20.612 19.000 -0.012 0.000 1.281 100 A HN 0.366 nan 8.150 nan 0.000 0.416 101 V N 0.316 120.233 119.914 0.005 0.000 2.994 101 V HA 0.598 4.718 4.120 0.000 0.000 0.318 101 V C -0.607 175.497 176.094 0.017 0.000 1.085 101 V CA -0.700 61.608 62.300 0.014 0.000 0.998 101 V CB 1.691 33.521 31.823 0.012 0.000 1.063 101 V HN 0.866 nan 8.190 nan 0.000 0.447 102 L N 2.653 123.895 121.223 0.033 0.000 2.265 102 L HA 0.507 4.847 4.340 0.000 0.000 0.288 102 L C -0.332 176.561 176.870 0.039 0.000 1.058 102 L CA 0.324 55.191 54.840 0.045 0.000 0.809 102 L CB 0.846 42.959 42.059 0.089 0.000 1.179 102 L HN 0.736 nan 8.230 nan 0.000 0.429 103 D N 5.674 126.085 120.400 0.019 0.000 2.427 103 D HA 0.161 4.801 4.640 0.000 0.000 0.226 103 D C 0.618 176.917 176.300 -0.002 0.000 1.076 103 D CA -0.322 53.680 54.000 0.003 0.000 0.849 103 D CB 0.828 41.619 40.800 -0.015 0.000 1.052 103 D HN 0.683 nan 8.370 nan 0.000 0.515 104 I N 1.256 121.827 120.570 0.002 0.000 3.858 104 I HA 0.378 4.548 4.170 0.000 0.000 0.325 104 I C 1.083 177.176 176.117 -0.041 0.000 1.403 104 I CA -0.437 60.849 61.300 -0.024 0.000 1.169 104 I CB -0.099 37.879 38.000 -0.037 0.000 1.077 104 I HN 0.393 nan 8.210 nan 0.000 0.403 105 G N 2.439 111.217 108.800 -0.037 0.000 2.578 105 G HA2 -0.351 3.610 3.960 0.000 0.000 0.313 105 G HA3 -0.351 3.610 3.960 0.000 0.000 0.313 105 G C 0.430 175.306 174.900 -0.040 0.000 1.324 105 G CA 0.597 45.671 45.100 -0.045 0.000 0.955 105 G HN 0.433 nan 8.290 nan 0.000 0.541 106 L N 1.296 122.496 121.223 -0.039 0.000 2.622 106 L HA 0.069 4.409 4.340 0.000 0.000 0.233 106 L C 1.318 178.165 176.870 -0.039 0.000 1.156 106 L CA 0.189 55.010 54.840 -0.032 0.000 0.866 106 L CB -0.742 41.302 42.059 -0.025 0.000 0.980 106 L HN 0.378 nan 8.230 nan 0.000 0.448 107 N N -0.957 117.711 118.700 -0.054 0.000 2.399 107 N HA 0.090 4.830 4.740 0.000 0.000 0.250 107 N C -0.112 175.347 175.510 -0.084 0.000 1.272 107 N CA 0.045 53.050 53.050 -0.074 0.000 0.928 107 N CB 0.543 38.970 38.487 -0.100 0.000 1.158 107 N HN -0.095 nan 8.380 nan 0.000 0.463 108 S N 0.798 116.436 115.700 -0.103 0.000 2.554 108 S HA 0.322 4.792 4.470 0.000 0.000 0.278 108 S C -2.253 172.244 174.600 -0.172 0.000 1.242 108 S CA -0.967 57.173 58.200 -0.100 0.000 1.051 108 S CB 1.186 64.341 63.200 -0.075 0.000 0.986 108 S HN 0.404 nan 8.310 nan 0.000 0.502 109 P HA 0.192 nan 4.420 nan 0.000 0.225 109 P C -0.741 176.549 177.300 -0.016 0.000 1.768 109 P CA -0.093 62.964 63.100 -0.072 0.000 0.943 109 P CB -0.575 31.188 31.700 0.106 0.000 1.936 110 T N 2.420 116.878 114.554 -0.161 0.000 2.806 110 T HA 0.288 4.638 4.350 0.000 0.000 0.290 110 T C -2.344 172.389 174.700 0.054 0.000 0.966 110 T CA -1.645 60.431 62.100 -0.040 0.000 1.060 110 T CB 0.373 69.197 68.868 -0.073 0.000 0.927 110 T HN -0.003 nan 8.240 nan 0.000 0.485 111 P HA 0.181 nan 4.420 nan 0.000 0.265 111 P C 1.052 178.461 177.300 0.183 0.000 1.193 111 P CA 0.786 64.044 63.100 0.263 0.000 0.765 111 P CB 0.293 32.081 31.700 0.145 0.000 0.823 112 G N 1.763 110.714 108.800 0.252 0.000 2.168 112 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 112 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 112 G C 0.536 175.485 174.900 0.082 0.000 0.977 112 G CA 0.221 45.406 45.100 0.141 0.000 0.659 112 G HN 0.567 nan 8.290 nan 0.000 0.533 113 S N -0.478 115.252 115.700 0.050 0.000 2.596 113 S HA 0.306 4.776 4.470 0.000 0.000 0.260 113 S C 1.630 176.210 174.600 -0.033 0.000 1.336 113 S CA 0.355 58.513 58.200 -0.071 0.000 0.993 113 S CB 0.968 64.024 63.200 -0.240 0.000 0.923 113 S HN 0.436 nan 8.310 nan 0.000 0.567 114 K N 0.638 121.007 120.400 -0.052 0.000 2.152 114 K HA -0.128 4.192 4.320 0.000 0.000 0.206 114 K C 2.009 178.602 176.600 -0.011 0.000 1.048 114 K CA 1.441 57.720 56.287 -0.013 0.000 0.933 114 K CB -0.554 31.934 32.500 -0.019 0.000 0.721 114 K HN 0.585 nan 8.250 nan 0.000 0.447 115 V N -1.641 118.221 119.914 -0.087 0.000 2.358 115 V HA -0.170 3.951 4.120 0.000 0.000 0.246 115 V C 1.901 178.057 176.094 0.103 0.000 1.047 115 V CA 1.377 63.641 62.300 -0.061 0.000 1.035 115 V CB -0.976 30.744 31.823 -0.172 0.000 0.658 115 V HN 0.188 nan 8.190 nan 0.000 0.452 116 F N 0.861 120.815 119.950 0.007 0.000 2.451 116 F HA 0.113 4.641 4.527 0.000 0.000 0.299 116 F C 2.611 178.434 175.800 0.037 0.000 1.101 116 F CA 0.484 58.495 58.000 0.018 0.000 1.436 116 F CB -0.141 38.874 39.000 0.025 0.000 1.074 116 F HN 0.311 nan 8.300 nan 0.000 0.553 117 A N 0.776 123.731 122.820 0.225 0.000 1.874 117 A HA -0.066 4.254 4.320 0.000 0.000 0.214 117 A C 2.057 179.705 177.584 0.106 0.000 1.189 117 A CA 0.784 52.946 52.037 0.208 0.000 0.615 117 A CB -0.761 18.347 19.000 0.180 0.000 0.830 117 A HN 0.300 nan 8.150 nan 0.000 0.443 118 I N -0.164 120.436 120.570 0.050 0.000 2.208 118 I HA -0.338 3.832 4.170 0.000 0.000 0.245 118 I C 2.843 178.924 176.117 -0.060 0.000 1.097 118 I CA 1.993 63.272 61.300 -0.035 0.000 1.363 118 I CB -0.331 37.654 38.000 -0.025 0.000 1.051 118 I HN 0.571 nan 8.210 nan 0.000 0.413 119 Q N 0.963 120.777 119.800 0.023 0.000 2.119 119 Q HA -0.249 4.091 4.340 0.000 0.000 0.201 119 Q C 2.090 178.045 176.000 -0.075 0.000 0.972 119 Q CA 1.557 57.360 55.803 -0.001 0.000 0.847 119 Q CB 0.005 28.791 28.738 0.080 0.000 0.903 119 Q HN 0.483 nan 8.270 nan 0.000 0.433 120 E N -0.558 119.617 120.200 -0.041 0.000 2.012 120 E HA -0.193 4.157 4.350 0.000 0.000 0.197 120 E C 1.899 178.379 176.600 -0.199 0.000 1.007 120 E CA 1.153 57.519 56.400 -0.057 0.000 0.816 120 E CB -0.398 29.387 29.700 0.143 0.000 0.762 120 E HN 0.572 nan 8.360 nan 0.000 0.451 121 G N 0.834 109.313 108.800 -0.535 0.000 2.513 121 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 121 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 121 G C 1.643 176.293 174.900 -0.416 0.000 1.160 121 G CA 1.462 45.975 45.100 -0.978 0.000 0.767 121 G HN 0.431 nan 8.290 nan 0.000 0.571 122 A N 0.550 123.198 122.820 -0.286 0.000 1.940 122 A HA 0.018 4.338 4.320 0.000 0.000 0.219 122 A C 2.432 179.925 177.584 -0.152 0.000 1.176 122 A CA 1.402 53.331 52.037 -0.179 0.000 0.631 122 A CB -0.322 18.602 19.000 -0.128 0.000 0.814 122 A HN 0.417 nan 8.150 nan 0.000 0.446 123 I N -0.277 120.192 120.570 -0.168 0.000 2.113 123 I HA -0.253 3.918 4.170 0.000 0.000 0.238 123 I C 2.050 178.083 176.117 -0.141 0.000 1.070 123 I CA 1.739 62.934 61.300 -0.176 0.000 1.332 123 I CB -0.684 37.151 38.000 -0.276 0.000 1.044 123 I HN 0.336 nan 8.210 nan 0.000 0.402 124 D N 1.238 121.563 120.400 -0.125 0.000 2.133 124 D HA -0.211 4.429 4.640 0.000 0.000 0.195 124 D C 2.141 178.405 176.300 -0.060 0.000 0.997 124 D CA 1.688 55.648 54.000 -0.066 0.000 0.840 124 D CB -0.078 40.743 40.800 0.036 0.000 0.947 124 D HN 0.375 nan 8.370 nan 0.000 0.452 125 A N 0.138 122.906 122.820 -0.086 0.000 2.148 125 A HA -0.050 4.271 4.320 0.000 0.000 0.222 125 A C 1.944 179.494 177.584 -0.058 0.000 1.161 125 A CA 2.326 54.319 52.037 -0.075 0.000 0.662 125 A CB -0.404 18.537 19.000 -0.098 0.000 0.799 125 A HN 0.422 nan 8.150 nan 0.000 0.466 126 G N -3.380 105.384 108.800 -0.061 0.000 2.192 126 G HA2 -0.092 3.868 3.960 0.000 0.000 0.193 126 G HA3 -0.092 3.868 3.960 0.000 0.000 0.193 126 G C -0.057 174.815 174.900 -0.048 0.000 0.999 126 G CA 0.030 45.101 45.100 -0.048 0.000 0.659 126 G HN 0.551 nan 8.290 nan 0.000 0.503 127 L N 2.336 123.523 121.223 -0.059 0.000 2.380 127 L HA 0.485 4.825 4.340 0.000 0.000 0.273 127 L C -0.029 176.810 176.870 -0.051 0.000 1.138 127 L CA -0.335 54.474 54.840 -0.052 0.000 0.832 127 L CB 0.979 43.002 42.059 -0.059 0.000 1.124 127 L HN 0.151 nan 8.230 nan 0.000 0.454 128 D N 5.576 125.959 120.400 -0.029 0.000 2.347 128 D HA 0.342 4.982 4.640 0.000 0.000 0.235 128 D C -0.734 175.569 176.300 0.004 0.000 1.149 128 D CA 0.019 54.014 54.000 -0.010 0.000 0.850 128 D CB 0.600 41.401 40.800 0.002 0.000 1.061 128 D HN 0.328 nan 8.370 nan 0.000 0.487 129 I N 3.986 124.570 120.570 0.023 0.000 2.499 129 I HA 0.216 4.386 4.170 0.000 0.000 0.288 129 I C -2.403 173.806 176.117 0.153 0.000 1.048 129 I CA -2.291 59.037 61.300 0.047 0.000 1.062 129 I CB 2.401 40.403 38.000 0.003 0.000 1.238 129 I HN 0.002 nan 8.210 nan 0.000 0.426 130 P HA 0.015 nan 4.420 nan 0.000 0.257 130 P C -0.970 176.377 177.300 0.079 0.000 1.189 130 P CA 0.687 63.821 63.100 0.057 0.000 0.780 130 P CB 0.028 31.734 31.700 0.010 0.000 0.772 131 H N 1.877 120.904 119.070 -0.072 0.000 3.048 131 H HA 0.579 5.135 4.556 0.000 0.000 0.296 131 H C -1.175 174.080 175.328 -0.122 0.000 1.508 131 H CA -0.912 55.069 56.048 -0.112 0.000 1.250 131 H CB 1.446 31.140 29.762 -0.114 0.000 1.896 131 H HN 0.183 nan 8.280 nan 0.000 0.604 132 N N 0.526 119.133 118.700 -0.154 0.000 2.599 132 N HA 0.049 4.789 4.740 0.000 0.000 0.283 132 N C -0.329 175.131 175.510 -0.082 0.000 1.160 132 N CA -0.243 52.696 53.050 -0.184 0.000 0.869 132 N CB 1.507 39.888 38.487 -0.177 0.000 1.448 132 N HN 0.568 nan 8.380 nan 0.000 0.535 133 D N 1.590 121.989 120.400 -0.003 0.000 2.127 133 D HA -0.234 4.406 4.640 0.000 0.000 0.190 133 D C 0.600 176.886 176.300 -0.023 0.000 1.000 133 D CA 1.970 55.983 54.000 0.022 0.000 0.839 133 D CB 0.045 40.863 40.800 0.030 0.000 0.955 133 D HN 0.769 nan 8.370 nan 0.000 0.446 134 D N 0.389 120.771 120.400 -0.031 0.000 2.407 134 D HA -0.090 4.550 4.640 0.000 0.000 0.234 134 D C 1.457 177.743 176.300 -0.022 0.000 1.029 134 D CA 0.098 54.086 54.000 -0.019 0.000 0.937 134 D CB -0.064 40.726 40.800 -0.016 0.000 0.882 134 D HN 0.106 nan 8.370 nan 0.000 0.531 135 V N -0.401 119.473 119.914 -0.068 0.000 3.590 135 V HA 0.200 4.320 4.120 0.000 0.000 0.265 135 V C 0.641 176.722 176.094 -0.023 0.000 1.239 135 V CA 0.042 62.294 62.300 -0.080 0.000 1.117 135 V CB -0.131 31.532 31.823 -0.266 0.000 0.818 135 V HN 0.172 nan 8.190 nan 0.000 0.451 136 L N 0.551 121.758 121.223 -0.026 0.000 2.469 136 L HA 0.639 4.979 4.340 0.000 0.000 0.253 136 L C 0.873 177.805 176.870 0.102 0.000 1.143 136 L CA 0.000 54.880 54.840 0.066 0.000 0.804 136 L CB 0.274 42.359 42.059 0.043 0.000 1.214 136 L HN 0.144 nan 8.230 nan 0.000 0.476 137 A N 0.444 123.344 122.820 0.134 0.000 2.386 137 A HA 0.070 4.391 4.320 0.000 0.000 0.246 137 A C 0.474 178.137 177.584 0.130 0.000 1.089 137 A CA -0.157 51.944 52.037 0.107 0.000 0.790 137 A CB 0.005 19.059 19.000 0.090 0.000 1.042 137 A HN 0.879 nan 8.150 nan 0.000 0.497 138 D N -0.168 120.298 120.400 0.111 0.000 2.676 138 D HA -0.082 4.558 4.640 0.000 0.000 0.239 138 D C 0.860 177.324 176.300 0.272 0.000 1.213 138 D CA -0.001 54.086 54.000 0.145 0.000 0.835 138 D CB -0.480 40.375 40.800 0.092 0.000 1.009 138 D HN 0.834 nan 8.370 nan 0.000 0.479 139 W N 0.033 121.330 121.300 -0.005 0.000 0.780 139 W HA -0.447 4.213 4.660 0.000 0.000 0.218 139 W C 1.091 177.587 176.519 -0.039 0.000 0.920 139 W CA 1.371 58.711 57.345 -0.008 0.000 0.350 139 W CB -1.075 28.393 29.460 0.013 0.000 1.913 139 W HN 0.160 nan 8.180 nan 0.000 1.375 140 Q N 0.383 120.176 119.800 -0.013 0.000 2.084 140 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 140 Q C 2.017 177.911 176.000 -0.177 0.000 0.978 140 Q CA 2.196 57.899 55.803 -0.168 0.000 0.844 140 Q CB -0.749 27.962 28.738 -0.046 0.000 0.898 140 Q HN 0.572 nan 8.270 nan 0.000 0.426 141 R N -0.085 120.350 120.500 -0.108 0.000 2.115 141 R HA -0.079 4.261 4.340 0.000 0.000 0.230 141 R C 1.932 178.083 176.300 -0.249 0.000 1.111 141 R CA 1.461 57.447 56.100 -0.189 0.000 0.976 141 R CB 0.079 30.230 30.300 -0.248 0.000 0.870 141 R HN 0.185 nan 8.270 nan 0.000 0.445 142 T N 0.179 114.605 114.554 -0.214 0.000 2.821 142 T HA -0.068 4.282 4.350 0.000 0.000 0.267 142 T C 1.689 175.877 174.700 -0.853 0.000 1.046 142 T CA 1.074 63.013 62.100 -0.268 0.000 1.139 142 T CB -0.092 68.811 68.868 0.058 0.000 0.871 142 T HN 0.326 nan 8.240 nan 0.000 0.454 143 R N 0.151 120.055 120.500 -0.993 0.000 2.092 143 R HA 0.064 4.404 4.340 0.000 0.000 0.231 143 R C 1.871 177.748 176.300 -0.706 0.000 1.119 143 R CA 1.056 56.373 56.100 -1.306 0.000 0.970 143 R CB -0.093 29.809 30.300 -0.664 0.000 0.864 143 R HN 0.515 nan 8.270 nan 0.000 0.440 144 G N -1.455 107.183 108.800 -0.270 0.000 2.154 144 G HA2 -0.233 3.727 3.960 0.000 0.000 0.186 144 G HA3 -0.233 3.727 3.960 0.000 0.000 0.186 144 G C 0.783 175.706 174.900 0.038 0.000 1.000 144 G CA 0.162 45.286 45.100 0.040 0.000 0.664 144 G HN 0.402 nan 8.290 nan 0.000 0.513 145 A N 0.887 123.718 122.820 0.019 0.000 1.978 145 A HA -0.061 4.259 4.320 0.000 0.000 0.220 145 A C 2.042 179.645 177.584 0.031 0.000 1.170 145 A CA 2.337 54.371 52.037 -0.004 0.000 0.636 145 A CB -0.790 18.194 19.000 -0.027 0.000 0.810 145 A HN 1.344 nan 8.150 nan 0.000 0.448 146 H N -1.051 117.989 119.070 -0.051 0.000 2.489 146 H HA 0.030 4.586 4.556 0.000 0.000 0.293 146 H C 1.777 177.110 175.328 0.008 0.000 1.066 146 H CA 1.344 57.377 56.048 -0.026 0.000 1.305 146 H CB -0.612 29.127 29.762 -0.039 0.000 1.386 146 H HN 0.518 nan 8.280 nan 0.000 0.551 147 I N 0.405 120.584 120.570 -0.651 0.000 2.703 147 I HA 0.012 4.182 4.170 0.000 0.000 0.259 147 I C 2.481 178.526 176.117 -0.120 0.000 1.151 147 I CA 0.776 61.837 61.300 -0.399 0.000 1.470 147 I CB -0.278 37.502 38.000 -0.365 0.000 1.112 147 I HN 0.278 nan 8.210 nan 0.000 0.437 148 A N 0.892 123.636 122.820 -0.126 0.000 1.835 148 A HA -0.251 4.069 4.320 0.000 0.000 0.215 148 A C 2.055 179.605 177.584 -0.057 0.000 1.199 148 A CA 1.879 53.853 52.037 -0.106 0.000 0.615 148 A CB -0.856 18.089 19.000 -0.091 0.000 0.838 148 A HN 0.499 nan 8.150 nan 0.000 0.444 149 E N -1.623 118.565 120.200 -0.021 0.000 2.187 149 E HA -0.269 4.081 4.350 0.000 0.000 0.199 149 E C 1.836 178.478 176.600 0.070 0.000 1.004 149 E CA 1.605 58.013 56.400 0.014 0.000 0.813 149 E CB -0.342 29.374 29.700 0.027 0.000 0.736 149 E HN 0.748 nan 8.360 nan 0.000 0.468 150 Y N 1.873 122.123 120.300 -0.084 0.000 2.200 150 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 150 Y C 1.881 177.739 175.900 -0.071 0.000 1.137 150 Y CA 1.371 59.430 58.100 -0.068 0.000 1.163 150 Y CB -0.158 38.255 38.460 -0.079 0.000 0.988 150 Y HN -0.047 nan 8.280 nan 0.000 0.518 151 D N -0.217 120.110 120.400 -0.121 0.000 2.378 151 D HA -0.125 4.515 4.640 0.000 0.000 0.227 151 D C 1.330 177.533 176.300 -0.162 0.000 1.012 151 D CA 0.515 54.377 54.000 -0.230 0.000 0.905 151 D CB 0.159 40.817 40.800 -0.237 0.000 0.895 151 D HN 0.403 nan 8.370 nan 0.000 0.532 152 E N 0.167 120.309 120.200 -0.096 0.000 2.216 152 E HA -0.023 4.327 4.350 0.000 0.000 0.192 152 E C 0.799 177.359 176.600 -0.066 0.000 0.988 152 E CA 0.579 56.937 56.400 -0.070 0.000 0.834 152 E CB 0.095 29.774 29.700 -0.036 0.000 0.772 152 E HN 0.327 nan 8.360 nan 0.000 0.479 153 Q N 0.430 120.188 119.800 -0.069 0.000 2.620 153 Q HA 0.091 4.431 4.340 0.000 0.000 0.333 153 Q C 0.561 176.485 176.000 -0.127 0.000 1.017 153 Q CA -0.440 55.327 55.803 -0.062 0.000 0.962 153 Q CB 0.266 29.002 28.738 -0.004 0.000 1.297 153 Q HN 0.171 nan 8.270 nan 0.000 0.419 154 L N 1.145 122.292 121.223 -0.127 0.000 1.876 154 L HA -0.270 4.070 4.340 0.000 0.000 0.242 154 L C 1.516 178.320 176.870 -0.110 0.000 1.068 154 L CA 2.715 57.471 54.840 -0.139 0.000 0.971 154 L CB -0.273 41.718 42.059 -0.114 0.000 0.943 154 L HN 0.654 nan 8.230 nan 0.000 0.466 155 E N -2.276 117.876 120.200 -0.081 0.000 4.798 155 E HA -0.256 4.094 4.350 0.000 0.000 0.165 155 E C -0.339 176.225 176.600 -0.060 0.000 1.032 155 E CA 1.362 57.725 56.400 -0.061 0.000 2.424 155 E CB -1.026 28.642 29.700 -0.054 0.000 1.697 155 E HN 0.707 nan 8.360 nan 0.000 0.529 156 E N 0.627 120.782 120.200 -0.076 0.000 2.287 156 E HA 0.348 4.698 4.350 0.000 0.000 0.274 156 E C -2.752 173.799 176.600 -0.081 0.000 0.896 156 E CA -1.895 54.466 56.400 -0.064 0.000 0.788 156 E CB 2.001 31.672 29.700 -0.050 0.000 1.244 156 E HN -0.016 nan 8.360 nan 0.000 0.408 157 P HA -0.157 nan 4.420 nan 0.000 0.261 157 P C 0.369 177.649 177.300 -0.035 0.000 1.158 157 P CA 0.093 63.157 63.100 -0.060 0.000 0.758 157 P CB 0.464 32.150 31.700 -0.023 0.000 0.763 158 L N 4.642 125.832 121.223 -0.056 0.000 2.093 158 L HA -0.021 4.319 4.340 0.000 0.000 0.208 158 L C 0.239 177.297 176.870 0.314 0.000 1.085 158 L CA 1.696 56.557 54.840 0.034 0.000 0.755 158 L CB -0.712 41.319 42.059 -0.047 0.000 0.904 158 L HN 0.241 nan 8.230 nan 0.000 0.435 159 Y N -0.112 120.171 120.300 -0.029 0.000 2.353 159 Y HA 0.383 4.934 4.550 0.000 0.000 0.340 159 Y C 0.515 176.419 175.900 0.006 0.000 0.972 159 Y CA -1.617 56.491 58.100 0.014 0.000 1.157 159 Y CB 0.951 39.445 38.460 0.058 0.000 1.157 159 Y HN -0.081 nan 8.280 nan 0.000 0.495 160 S N 3.152 118.926 115.700 0.123 0.000 2.494 160 S HA 0.461 4.931 4.470 0.000 0.000 0.312 160 S C 1.002 175.643 174.600 0.069 0.000 1.121 160 S CA 0.646 58.887 58.200 0.069 0.000 1.068 160 S CB -0.853 62.367 63.200 0.033 0.000 1.141 160 S HN 1.119 nan 8.310 nan 0.000 0.527 161 G N 5.489 114.337 108.800 0.080 0.000 4.933 161 G HA2 -0.344 3.616 3.960 0.000 0.000 0.285 161 G HA3 -0.344 3.616 3.960 0.000 0.000 0.285 161 G C 0.318 175.294 174.900 0.128 0.000 1.596 161 G CA 0.373 45.519 45.100 0.076 0.000 1.081 161 G HN 0.722 nan 8.290 nan 0.000 0.710 162 D N 0.437 120.917 120.400 0.134 0.000 3.950 162 D HA -0.071 4.569 4.640 0.000 0.000 0.276 162 D C 0.933 177.424 176.300 0.318 0.000 0.686 162 D CA 2.938 57.060 54.000 0.203 0.000 0.818 162 D CB -0.670 40.303 40.800 0.289 0.000 0.360 162 D HN 1.398 nan 8.370 nan 0.000 0.270 163 F N -0.613 119.411 119.950 0.123 0.000 2.603 163 F HA 0.462 4.989 4.527 0.000 0.000 0.317 163 F C -0.520 175.300 175.800 0.033 0.000 1.066 163 F CA -0.850 57.187 58.000 0.060 0.000 0.941 163 F CB 1.717 40.739 39.000 0.038 0.000 1.291 163 F HN 0.626 nan 8.300 nan 0.000 0.472 164 D N 1.073 121.313 120.400 -0.266 0.000 8.697 164 D HA -0.194 4.446 4.640 0.000 0.000 0.339 164 D C -0.095 176.010 176.300 -0.325 0.000 2.794 164 D CA 1.178 54.929 54.000 -0.416 0.000 1.910 164 D CB -0.942 39.403 40.800 -0.758 0.000 1.141 164 D HN 1.028 nan 8.370 nan 0.000 1.173 165 A N -0.360 122.284 122.820 -0.294 0.000 1.993 165 A HA 0.639 4.959 4.320 0.000 0.000 0.202 165 A C 2.030 179.438 177.584 -0.294 0.000 1.461 165 A CA 1.156 53.052 52.037 -0.235 0.000 0.824 165 A CB -0.496 18.411 19.000 -0.156 0.000 1.024 165 A HN 1.409 nan 8.150 nan 0.000 0.507 166 A N 0.222 122.873 122.820 -0.281 0.000 2.302 166 A HA 0.408 4.728 4.320 0.000 0.000 0.219 166 A C -0.259 177.129 177.584 -0.327 0.000 1.243 166 A CA 0.364 52.245 52.037 -0.260 0.000 0.856 166 A CB -0.492 18.398 19.000 -0.183 0.000 0.893 166 A HN 0.497 nan 8.150 nan 0.000 0.491 167 D N -1.842 118.267 120.400 -0.485 0.000 10.957 167 D HA -0.162 4.478 4.640 0.000 0.000 0.361 167 D C -0.703 175.383 176.300 -0.356 0.000 3.111 167 D CA 1.094 54.755 54.000 -0.564 0.000 2.605 167 D CB -0.381 40.111 40.800 -0.514 0.000 1.159 167 D HN 0.287 nan 8.370 nan 0.000 0.941 168 L N 1.110 122.181 121.223 -0.253 0.000 2.471 168 L HA 0.265 4.605 4.340 0.000 0.000 0.263 168 L C -1.877 175.074 176.870 0.135 0.000 0.985 168 L CA -1.511 53.305 54.840 -0.041 0.000 0.868 168 L CB 2.287 44.339 42.059 -0.012 0.000 1.203 168 L HN 0.117 nan 8.230 nan 0.000 0.429 169 P HA 0.032 nan 4.420 nan 0.000 0.245 169 P C 0.753 178.202 177.300 0.248 0.000 1.206 169 P CA 0.403 63.587 63.100 0.139 0.000 0.781 169 P CB 0.558 32.259 31.700 0.000 0.000 0.994 170 E N -1.375 118.937 120.200 0.186 0.000 2.072 170 E HA -0.192 4.158 4.350 0.000 0.000 0.191 170 E C 1.835 178.605 176.600 0.283 0.000 0.985 170 E CA 1.001 57.508 56.400 0.178 0.000 0.801 170 E CB -1.064 28.696 29.700 0.099 0.000 0.750 170 E HN 0.467 nan 8.360 nan 0.000 0.452 171 H N -1.381 117.809 119.070 0.200 0.000 2.492 171 H HA -0.179 4.377 4.556 0.000 0.000 0.296 171 H C 1.704 177.292 175.328 0.432 0.000 1.095 171 H CA 0.893 57.085 56.048 0.240 0.000 1.281 171 H CB -0.007 29.867 29.762 0.187 0.000 1.374 171 H HN 0.228 nan 8.280 nan 0.000 0.545 172 F N 1.277 121.465 119.950 0.398 0.000 2.128 172 F HA -0.135 4.392 4.527 0.000 0.000 0.295 172 F C 2.008 177.921 175.800 0.188 0.000 1.100 172 F CA 1.410 59.614 58.000 0.339 0.000 1.260 172 F CB -0.321 38.778 39.000 0.165 0.000 1.009 172 F HN 0.151 nan 8.300 nan 0.000 0.476 173 D N 0.610 121.060 120.400 0.083 0.000 2.087 173 D HA -0.216 4.424 4.640 0.000 0.000 0.192 173 D C 2.036 178.327 176.300 -0.014 0.000 0.993 173 D CA 1.956 55.919 54.000 -0.061 0.000 0.828 173 D CB -0.484 40.349 40.800 0.054 0.000 0.968 173 D HN 0.473 nan 8.370 nan 0.000 0.448 174 E N 0.444 120.709 120.200 0.108 0.000 2.086 174 E HA -0.240 4.110 4.350 0.000 0.000 0.205 174 E C 2.195 178.874 176.600 0.133 0.000 1.027 174 E CA 0.858 57.336 56.400 0.130 0.000 0.830 174 E CB -0.225 29.584 29.700 0.181 0.000 0.751 174 E HN 0.112 nan 8.360 nan 0.000 0.456 175 L N 1.218 122.560 121.223 0.198 0.000 1.961 175 L HA -0.200 4.140 4.340 0.000 0.000 0.210 175 L C 2.605 179.469 176.870 -0.009 0.000 1.072 175 L CA 2.075 57.007 54.840 0.154 0.000 0.749 175 L CB -0.595 41.593 42.059 0.215 0.000 0.889 175 L HN 0.005 nan 8.230 nan 0.000 0.432 176 R N -0.376 120.033 120.500 -0.152 0.000 2.136 176 R HA -0.328 4.012 4.340 0.000 0.000 0.242 176 R C 2.200 178.466 176.300 -0.057 0.000 1.131 176 R CA 2.300 58.306 56.100 -0.157 0.000 0.937 176 R CB -0.662 29.450 30.300 -0.313 0.000 0.863 176 R HN 0.520 nan 8.270 nan 0.000 0.435 177 E N -0.023 120.154 120.200 -0.038 0.000 2.068 177 E HA -0.211 4.139 4.350 0.000 0.000 0.207 177 E C 1.780 178.394 176.600 0.024 0.000 1.032 177 E CA 2.961 59.365 56.400 0.007 0.000 0.839 177 E CB -0.630 29.085 29.700 0.025 0.000 0.758 177 E HN 0.514 nan 8.360 nan 0.000 0.457 178 T N 0.740 115.321 114.554 0.045 0.000 2.849 178 T HA -0.097 4.253 4.350 0.000 0.000 0.270 178 T C 1.745 176.474 174.700 0.048 0.000 1.066 178 T CA 1.270 63.414 62.100 0.073 0.000 1.130 178 T CB -0.189 68.758 68.868 0.130 0.000 0.864 178 T HN 0.148 nan 8.240 nan 0.000 0.481 179 L N 0.250 121.467 121.223 -0.011 0.000 2.313 179 L HA 0.168 4.508 4.340 0.000 0.000 0.214 179 L C 1.138 177.984 176.870 -0.041 0.000 1.119 179 L CA 0.650 55.444 54.840 -0.075 0.000 0.809 179 L CB -0.260 41.714 42.059 -0.141 0.000 0.933 179 L HN 0.259 nan 8.230 nan 0.000 0.449 180 L N 1.731 122.947 121.223 -0.011 0.000 2.998 180 L HA 0.175 4.516 4.340 0.000 0.000 0.234 180 L C -0.790 176.085 176.870 0.009 0.000 1.350 180 L CA -0.124 54.715 54.840 -0.002 0.000 1.202 180 L CB -0.728 41.336 42.059 0.008 0.000 1.583 180 L HN 0.277 nan 8.230 nan 0.000 0.456 181 D N -1.426 118.982 120.400 0.014 0.000 2.367 181 D HA 0.157 4.797 4.640 0.000 0.000 0.176 181 D C 0.177 176.500 176.300 0.037 0.000 0.959 181 D CA 0.219 54.233 54.000 0.023 0.000 0.952 181 D CB 0.138 40.953 40.800 0.025 0.000 4.022 181 D HN 0.217 nan 8.370 nan 0.000 0.476 182 G N 3.547 112.368 108.800 0.035 0.000 2.565 182 G HA2 -0.136 3.825 3.960 0.000 0.000 0.295 182 G HA3 -0.136 3.825 3.960 0.000 0.000 0.295 182 G C -0.008 174.933 174.900 0.068 0.000 1.165 182 G CA 2.142 47.269 45.100 0.045 0.000 0.977 182 G HN 2.105 nan 8.290 nan 0.000 0.546 183 D N -0.393 120.059 120.400 0.087 0.000 10.624 183 D HA -0.178 4.462 4.640 0.000 0.000 0.341 183 D C 0.276 176.653 176.300 0.129 0.000 2.887 183 D CA 1.040 55.119 54.000 0.131 0.000 2.462 183 D CB -0.601 40.352 40.800 0.255 0.000 1.048 183 D HN 1.030 nan 8.370 nan 0.000 0.880 184 I N 0.845 121.483 120.570 0.112 0.000 3.004 184 I HA -0.017 4.153 4.170 0.000 0.000 0.287 184 I C 1.786 177.996 176.117 0.155 0.000 1.144 184 I CA 0.364 61.712 61.300 0.081 0.000 1.353 184 I CB -0.473 37.529 38.000 0.004 0.000 1.417 184 I HN 0.785 nan 8.210 nan 0.000 0.602 185 E N 1.121 121.383 120.200 0.103 0.000 2.494 185 E HA -0.227 4.123 4.350 0.000 0.000 0.249 185 E C -0.870 175.798 176.600 0.112 0.000 1.184 185 E CA 0.381 56.849 56.400 0.113 0.000 0.727 185 E CB -0.695 29.092 29.700 0.145 0.000 1.281 185 E HN 0.388 nan 8.360 nan 0.000 0.405 186 L N 0.000 121.274 121.223 0.086 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.865 54.840 0.042 0.000 0.813 186 L CB 0.000 42.077 42.059 0.031 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502