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 1ph1_1_B DATA FIRST_RESID 8 DATA SEQUENCE PQQQSAFKQL YTELFNNEGD FSKVSSNLKK PLKCYVKESY PHFLVTDGYF DATA SEQUENCE FVAPYFTKEA VNEFHAKFPN VNIVDLTDKV IVINNWSLEL RRVNSAEVFT DATA SEQUENCE SYANLEARLI VHSFKPNLQE RLNPTRYPVN LFRDDEFKTT IQHFRHTALQ DATA SEQUENCE AAINKTVKGD NLVDISKVAD AAGKKGKVDA GIVKASASKG DEFSDFSFKE DATA SEQUENCE GNTATLKIAD IFVQEKG 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.290 177.300 -0.016 0.000 1.155 8 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 8 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 9 Q N 0.754 120.542 119.800 -0.019 0.000 2.297 9 Q HA 0.397 4.736 4.340 -0.001 0.000 0.267 9 Q C -0.225 175.748 176.000 -0.045 0.000 1.006 9 Q CA -0.144 55.645 55.803 -0.023 0.000 0.896 9 Q CB 0.576 29.303 28.738 -0.020 0.000 1.186 9 Q HN 0.131 nan 8.270 nan 0.000 0.392 10 Q N 2.393 122.166 119.800 -0.045 0.000 2.307 10 Q HA -0.010 4.330 4.340 -0.001 0.000 0.259 10 Q C 0.381 176.311 176.000 -0.117 0.000 0.998 10 Q CA 0.295 56.052 55.803 -0.076 0.000 0.923 10 Q CB 0.842 29.552 28.738 -0.045 0.000 1.196 10 Q HN 0.551 nan 8.270 nan 0.000 0.416 11 Q N 1.895 121.560 119.800 -0.224 0.000 2.230 11 Q HA -0.006 4.333 4.340 -0.001 0.000 0.202 11 Q C 0.017 175.791 176.000 -0.376 0.000 0.963 11 Q CA 0.646 56.255 55.803 -0.325 0.000 0.866 11 Q CB 0.167 28.559 28.738 -0.575 0.000 0.931 11 Q HN 0.566 nan 8.270 nan 0.000 0.452 12 S N 0.303 115.773 115.700 -0.384 0.000 2.400 12 S HA 0.404 4.873 4.470 -0.001 0.000 0.295 12 S C 1.000 175.562 174.600 -0.063 0.000 1.113 12 S CA 0.039 58.132 58.200 -0.179 0.000 1.064 12 S CB 0.967 64.166 63.200 -0.003 0.000 0.990 12 S HN 0.288 nan 8.310 nan 0.000 0.502 13 A N 6.072 128.847 122.820 -0.076 0.000 1.892 13 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 13 A C 1.733 179.368 177.584 0.084 0.000 1.188 13 A CA 1.515 53.533 52.037 -0.032 0.000 0.631 13 A CB -1.028 17.904 19.000 -0.114 0.000 0.822 13 A HN 0.911 nan 8.150 nan 0.000 0.447 14 F N -0.331 119.554 119.950 -0.108 0.000 2.102 14 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 14 F C 2.506 178.053 175.800 -0.421 0.000 1.105 14 F CA 1.520 59.338 58.000 -0.304 0.000 1.239 14 F CB -0.156 38.577 39.000 -0.445 0.000 0.991 14 F HN 0.221 nan 8.300 nan 0.000 0.474 15 K N 0.748 121.035 120.400 -0.188 0.000 2.103 15 K HA -0.276 4.043 4.320 -0.001 0.000 0.207 15 K C 2.106 178.616 176.600 -0.149 0.000 1.048 15 K CA 1.651 57.710 56.287 -0.380 0.000 0.930 15 K CB -0.231 32.101 32.500 -0.280 0.000 0.716 15 K HN 0.261 nan 8.250 nan 0.000 0.444 16 Q N 0.007 119.794 119.800 -0.022 0.000 2.079 16 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 16 Q C 1.977 178.053 176.000 0.127 0.000 0.974 16 Q CA 1.070 56.902 55.803 0.049 0.000 0.840 16 Q CB 0.034 28.804 28.738 0.053 0.000 0.898 16 Q HN 0.217 nan 8.270 nan 0.000 0.430 17 L N -0.205 121.133 121.223 0.192 0.000 1.976 17 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 17 L C 2.171 179.229 176.870 0.313 0.000 1.071 17 L CA 1.814 56.834 54.840 0.301 0.000 0.746 17 L CB -1.160 41.138 42.059 0.400 0.000 0.890 17 L HN 0.325 nan 8.230 nan 0.000 0.432 18 Y N -0.441 119.848 120.300 -0.019 0.000 2.274 18 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 18 Y C 2.659 178.711 175.900 0.253 0.000 1.145 18 Y CA 1.433 59.537 58.100 0.007 0.000 1.203 18 Y CB -1.471 36.810 38.460 -0.297 0.000 0.984 18 Y HN 0.200 nan 8.280 nan 0.000 0.533 19 T N -0.636 114.122 114.554 0.340 0.000 2.812 19 T HA -0.133 4.216 4.350 -0.001 0.000 0.264 19 T C 1.738 176.601 174.700 0.272 0.000 1.042 19 T CA 1.314 63.636 62.100 0.371 0.000 1.140 19 T CB -0.115 68.881 68.868 0.213 0.000 0.870 19 T HN 0.384 nan 8.240 nan 0.000 0.445 20 E N 0.387 120.708 120.200 0.202 0.000 2.150 20 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 20 E C 2.102 178.784 176.600 0.136 0.000 0.985 20 E CA 0.566 57.061 56.400 0.158 0.000 0.814 20 E CB -0.147 29.635 29.700 0.137 0.000 0.752 20 E HN 0.239 nan 8.360 nan 0.000 0.466 21 L N -0.010 121.281 121.223 0.113 0.000 2.027 21 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 21 L C 1.927 178.721 176.870 -0.126 0.000 1.074 21 L CA 1.664 56.490 54.840 -0.023 0.000 0.745 21 L CB -0.474 41.484 42.059 -0.168 0.000 0.898 21 L HN 0.031 nan 8.230 nan 0.000 0.433 22 F N -0.118 119.770 119.950 -0.104 0.000 2.234 22 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 22 F C 1.936 177.721 175.800 -0.025 0.000 1.087 22 F CA 0.978 58.806 58.000 -0.287 0.000 1.340 22 F CB -0.304 38.513 39.000 -0.306 0.000 1.031 22 F HN 0.225 nan 8.300 nan 0.000 0.500 23 N N -0.162 118.696 118.700 0.262 0.000 2.461 23 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 23 N C -0.065 175.572 175.510 0.213 0.000 1.134 23 N CA 0.541 53.750 53.050 0.265 0.000 0.878 23 N CB -0.254 38.365 38.487 0.220 0.000 0.972 23 N HN 0.254 nan 8.380 nan 0.000 0.456 24 N N 0.757 119.560 118.700 0.173 0.000 2.571 24 N HA 0.040 4.779 4.740 -0.001 0.000 0.298 24 N C -0.862 174.741 175.510 0.155 0.000 1.671 24 N CA -0.041 53.095 53.050 0.143 0.000 0.900 24 N CB 0.600 39.144 38.487 0.095 0.000 1.365 24 N HN 0.115 nan 8.380 nan 0.000 0.493 25 E N 0.350 120.711 120.200 0.269 0.000 2.202 25 E HA -0.264 4.086 4.350 -0.001 0.000 0.214 25 E C 0.756 177.478 176.600 0.203 0.000 1.303 25 E CA 0.627 57.262 56.400 0.392 0.000 0.714 25 E CB -1.257 28.654 29.700 0.351 0.000 1.130 25 E HN 0.694 nan 8.360 nan 0.000 0.356 26 G N 1.026 109.774 108.800 -0.086 0.000 2.180 26 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.263 26 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.263 26 G C -0.042 174.844 174.900 -0.023 0.000 0.989 26 G CA 0.474 45.439 45.100 -0.224 0.000 0.692 26 G HN 0.483 nan 8.290 nan 0.000 0.526 27 D N -0.519 119.914 120.400 0.055 0.000 2.380 27 D HA 0.358 4.997 4.640 -0.001 0.000 0.230 27 D C 1.016 177.386 176.300 0.117 0.000 1.154 27 D CA -0.821 53.234 54.000 0.091 0.000 0.859 27 D CB 0.115 40.967 40.800 0.085 0.000 1.045 27 D HN -0.011 nan 8.370 nan 0.000 0.495 28 F N 3.095 123.023 119.950 -0.038 0.000 2.451 28 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 28 F C 2.246 178.032 175.800 -0.024 0.000 1.101 28 F CA 1.087 59.065 58.000 -0.038 0.000 1.436 28 F CB -0.057 38.916 39.000 -0.046 0.000 1.074 28 F HN 0.358 nan 8.300 nan 0.000 0.553 29 S N -1.009 114.643 115.700 -0.081 0.000 2.489 29 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 29 S C 1.730 176.248 174.600 -0.138 0.000 0.995 29 S CA 0.445 58.546 58.200 -0.165 0.000 0.934 29 S CB -0.458 62.706 63.200 -0.060 0.000 0.771 29 S HN 0.449 nan 8.310 nan 0.000 0.522 30 K N 0.748 121.105 120.400 -0.073 0.000 2.393 30 K HA 0.303 4.622 4.320 -0.001 0.000 0.193 30 K C 0.306 176.880 176.600 -0.043 0.000 1.026 30 K CA -0.030 56.236 56.287 -0.036 0.000 1.064 30 K CB 0.466 32.976 32.500 0.017 0.000 0.833 30 K HN 0.311 nan 8.250 nan 0.000 0.521 31 V N 1.854 121.712 119.914 -0.094 0.000 2.649 31 V HA 0.048 4.168 4.120 -0.001 0.000 0.292 31 V C -0.157 175.881 176.094 -0.094 0.000 1.055 31 V CA -0.286 61.980 62.300 -0.057 0.000 1.023 31 V CB 1.352 33.165 31.823 -0.017 0.000 0.992 31 V HN 0.188 nan 8.190 nan 0.000 0.480 32 S N 4.667 120.353 115.700 -0.022 0.000 2.642 32 S HA -0.055 4.415 4.470 -0.001 0.000 0.308 32 S C 1.496 176.069 174.600 -0.045 0.000 1.255 32 S CA 0.451 58.640 58.200 -0.018 0.000 1.057 32 S CB 0.785 63.999 63.200 0.024 0.000 0.785 32 S HN 1.175 nan 8.310 nan 0.000 0.500 33 S N 2.819 118.484 115.700 -0.059 0.000 2.402 33 S HA -0.178 4.292 4.470 -0.001 0.000 0.229 33 S C 1.450 176.040 174.600 -0.016 0.000 1.021 33 S CA 0.921 59.078 58.200 -0.072 0.000 0.974 33 S CB -0.500 62.660 63.200 -0.066 0.000 0.800 33 S HN 0.883 nan 8.310 nan 0.000 0.484 34 N N 1.757 120.465 118.700 0.013 0.000 2.609 34 N HA -0.011 4.729 4.740 -0.001 0.000 0.190 34 N C 1.156 176.717 175.510 0.085 0.000 1.157 34 N CA 0.540 53.615 53.050 0.043 0.000 0.918 34 N CB -0.314 38.196 38.487 0.039 0.000 0.978 34 N HN 0.473 nan 8.380 nan 0.000 0.448 35 L N -0.432 120.855 121.223 0.107 0.000 2.731 35 L HA 0.192 4.532 4.340 -0.001 0.000 0.240 35 L C 0.890 177.961 176.870 0.335 0.000 1.120 35 L CA 0.035 54.998 54.840 0.205 0.000 0.913 35 L CB 0.272 42.458 42.059 0.211 0.000 1.213 35 L HN -0.060 nan 8.230 nan 0.000 0.515 36 K N 2.056 122.559 120.400 0.172 0.000 2.862 36 K HA 0.086 4.406 4.320 -0.001 0.000 0.229 36 K C 0.098 176.771 176.600 0.122 0.000 1.107 36 K CA -0.081 56.237 56.287 0.052 0.000 1.222 36 K CB -0.032 32.344 32.500 -0.208 0.000 1.067 36 K HN 0.297 nan 8.250 nan 0.000 0.464 37 K N 0.035 120.626 120.400 0.318 0.000 2.109 37 K HA 0.391 4.710 4.320 -0.001 0.000 0.243 37 K C -2.776 174.110 176.600 0.476 0.000 1.006 37 K CA -2.179 54.278 56.287 0.283 0.000 0.917 37 K CB 0.180 32.804 32.500 0.207 0.000 1.081 37 K HN -0.290 nan 8.250 nan 0.000 0.468 38 P HA -0.043 nan 4.420 nan 0.000 0.264 38 P C -1.002 176.501 177.300 0.338 0.000 1.183 38 P CA 0.255 63.605 63.100 0.416 0.000 0.763 38 P CB 0.337 32.198 31.700 0.267 0.000 0.807 39 L N 3.720 125.110 121.223 0.278 0.000 2.262 39 L HA 0.312 4.652 4.340 -0.001 0.000 0.288 39 L C 0.873 177.803 176.870 0.100 0.000 1.035 39 L CA -0.446 54.450 54.840 0.092 0.000 0.820 39 L CB 0.636 42.614 42.059 -0.134 0.000 1.204 39 L HN 0.269 nan 8.230 nan 0.000 0.424 40 K N 4.483 124.928 120.400 0.075 0.000 2.263 40 K HA 0.466 4.785 4.320 -0.001 0.000 0.282 40 K C -1.133 175.491 176.600 0.040 0.000 1.089 40 K CA -0.437 55.895 56.287 0.075 0.000 0.907 40 K CB 0.469 33.007 32.500 0.063 0.000 1.148 40 K HN 0.725 nan 8.250 nan 0.000 0.470 41 C N 2.594 121.945 119.300 0.085 0.000 2.797 41 C HA 0.387 4.847 4.460 -0.001 0.000 0.306 41 C C -0.738 174.336 174.990 0.140 0.000 1.207 41 C CA -1.647 57.422 59.018 0.086 0.000 1.507 41 C CB -0.151 27.663 27.740 0.124 0.000 2.028 41 C HN 0.814 nan 8.230 nan 0.000 0.475 42 Y N 1.470 121.768 120.300 -0.004 0.000 2.319 42 Y HA 0.537 5.087 4.550 -0.001 0.000 0.328 42 Y C -0.148 175.742 175.900 -0.017 0.000 1.133 42 Y CA -0.390 57.701 58.100 -0.016 0.000 1.265 42 Y CB 0.810 39.234 38.460 -0.060 0.000 1.218 42 Y HN 0.641 nan 8.280 nan 0.000 0.508 43 V N 8.774 128.258 119.914 -0.718 0.000 2.368 43 V HA 0.109 4.229 4.120 -0.001 0.000 0.266 43 V C 1.001 176.463 176.094 -1.053 0.000 1.045 43 V CA -0.305 61.571 62.300 -0.705 0.000 0.899 43 V CB 0.853 32.389 31.823 -0.478 0.000 1.006 43 V HN 0.956 nan 8.190 nan 0.000 0.470 44 K N 3.967 123.935 120.400 -0.721 0.000 2.076 44 K HA 0.100 4.419 4.320 -0.001 0.000 0.204 44 K C 0.445 176.802 176.600 -0.405 0.000 1.051 44 K CA 0.994 56.977 56.287 -0.506 0.000 0.949 44 K CB 0.435 32.748 32.500 -0.311 0.000 0.726 44 K HN 0.786 nan 8.250 nan 0.000 0.443 45 E N -1.336 118.592 120.200 -0.453 0.000 2.408 45 E HA 0.113 4.462 4.350 -0.001 0.000 0.275 45 E C -0.591 175.703 176.600 -0.511 0.000 0.935 45 E CA -0.349 55.836 56.400 -0.360 0.000 0.775 45 E CB 2.144 31.690 29.700 -0.257 0.000 1.277 45 E HN 0.174 nan 8.360 nan 0.000 0.455 46 S N 0.261 115.785 115.700 -0.293 0.000 2.628 46 S HA 0.207 4.676 4.470 -0.001 0.000 0.246 46 S C -0.349 174.359 174.600 0.181 0.000 1.062 46 S CA -0.192 57.906 58.200 -0.171 0.000 1.028 46 S CB 0.512 63.693 63.200 -0.032 0.000 0.985 46 S HN 0.521 nan 8.310 nan 0.000 0.551 47 Y N 1.280 121.530 120.300 -0.084 0.000 2.474 47 Y HA 0.511 5.061 4.550 -0.001 0.000 0.326 47 Y C -2.823 172.985 175.900 -0.153 0.000 1.160 47 Y CA -1.500 56.520 58.100 -0.133 0.000 1.056 47 Y CB 1.214 39.547 38.460 -0.211 0.000 1.330 47 Y HN -0.088 nan 8.280 nan 0.000 0.447 48 P HA 0.068 nan 4.420 nan 0.000 0.233 48 P C -0.840 175.992 177.300 -0.779 0.000 1.167 48 P CA 1.191 63.470 63.100 -1.368 0.000 0.770 48 P CB 0.232 31.262 31.700 -1.116 0.000 0.837 49 H N -0.986 117.966 119.070 -0.195 0.000 2.547 49 H HA 0.238 4.793 4.556 -0.001 0.000 0.342 49 H C -1.056 174.260 175.328 -0.021 0.000 1.048 49 H CA -0.971 55.051 56.048 -0.044 0.000 1.204 49 H CB 1.113 30.919 29.762 0.072 0.000 1.493 49 H HN -0.063 nan 8.280 nan 0.000 0.511 50 F N 4.418 124.370 119.950 0.003 0.000 2.413 50 F HA 0.301 4.828 4.527 -0.001 0.000 0.359 50 F C -0.715 175.028 175.800 -0.095 0.000 1.122 50 F CA -0.436 57.545 58.000 -0.033 0.000 1.160 50 F CB 0.174 39.176 39.000 0.003 0.000 1.146 50 F HN 0.290 nan 8.300 nan 0.000 0.514 51 L N 7.591 128.651 121.223 -0.272 0.000 2.381 51 L HA 0.628 4.968 4.340 -0.001 0.000 0.274 51 L C -0.872 175.866 176.870 -0.219 0.000 0.988 51 L CA -1.211 53.523 54.840 -0.178 0.000 0.824 51 L CB 1.796 43.668 42.059 -0.311 0.000 1.263 51 L HN 0.368 nan 8.230 nan 0.000 0.410 52 V N -0.634 119.277 119.914 -0.005 0.000 2.715 52 V HA 0.884 5.003 4.120 -0.001 0.000 0.310 52 V C 0.050 176.303 176.094 0.265 0.000 1.054 52 V CA -0.394 61.939 62.300 0.056 0.000 0.928 52 V CB 1.716 33.633 31.823 0.158 0.000 1.007 52 V HN 0.829 nan 8.190 nan 0.000 0.437 53 T N -0.292 114.392 114.554 0.217 0.000 2.950 53 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 53 T C -0.056 174.646 174.700 0.003 0.000 1.035 53 T CA 0.112 62.351 62.100 0.232 0.000 1.028 53 T CB 1.835 70.811 68.868 0.180 0.000 1.109 53 T HN 0.984 nan 8.240 nan 0.000 0.514 54 D N -0.945 119.307 120.400 -0.245 0.000 2.501 54 D HA 0.277 4.917 4.640 -0.001 0.000 0.224 54 D C 1.419 177.574 176.300 -0.241 0.000 1.202 54 D CA 0.146 53.846 54.000 -0.501 0.000 0.829 54 D CB -0.372 39.749 40.800 -1.132 0.000 1.023 54 D HN 1.214 nan 8.370 nan 0.000 0.499 55 G N -0.166 108.496 108.800 -0.230 0.000 2.195 55 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.246 55 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.246 55 G C 0.393 174.852 174.900 -0.736 0.000 0.984 55 G CA 0.491 45.320 45.100 -0.452 0.000 0.633 55 G HN 0.420 nan 8.290 nan 0.000 0.525 56 Y N -1.772 118.375 120.300 -0.255 0.000 2.619 56 Y HA 0.570 5.119 4.550 -0.001 0.000 0.273 56 Y C 0.885 176.376 175.900 -0.682 0.000 1.175 56 Y CA -0.422 57.395 58.100 -0.473 0.000 1.157 56 Y CB 0.620 38.761 38.460 -0.533 0.000 1.329 56 Y HN 0.175 nan 8.280 nan 0.000 0.503 57 F N -0.180 119.813 119.950 0.072 0.000 2.640 57 F HA 0.511 5.037 4.527 -0.001 0.000 0.324 57 F C -1.008 174.876 175.800 0.140 0.000 1.077 57 F CA -1.693 56.310 58.000 0.005 0.000 0.965 57 F CB 1.953 40.886 39.000 -0.112 0.000 1.351 57 F HN -0.224 nan 8.300 nan 0.000 0.487 58 F N 1.097 121.218 119.950 0.284 0.000 2.520 58 F HA 0.865 5.391 4.527 -0.001 0.000 0.322 58 F C -1.216 174.643 175.800 0.098 0.000 1.103 58 F CA -1.595 56.514 58.000 0.183 0.000 0.926 58 F CB 0.858 39.912 39.000 0.090 0.000 1.154 58 F HN 0.388 nan 8.300 nan 0.000 0.453 59 V N 0.311 120.399 119.914 0.289 0.000 3.102 59 V HA 0.989 5.108 4.120 -0.001 0.000 0.312 59 V C -0.711 175.415 176.094 0.053 0.000 1.135 59 V CA -1.020 61.310 62.300 0.051 0.000 1.022 59 V CB 1.213 32.812 31.823 -0.373 0.000 1.056 59 V HN 1.429 nan 8.190 nan 0.000 0.436 60 A N 3.398 126.207 122.820 -0.017 0.000 2.260 60 A HA 0.874 5.194 4.320 -0.001 0.000 0.314 60 A C -2.414 174.983 177.584 -0.312 0.000 1.257 60 A CA -1.721 50.219 52.037 -0.163 0.000 0.871 60 A CB 0.445 19.284 19.000 -0.270 0.000 1.166 60 A HN 0.812 nan 8.150 nan 0.000 0.522 61 P HA 0.292 nan 4.420 nan 0.000 0.284 61 P C -1.462 175.227 177.300 -1.018 0.000 1.253 61 P CA -0.060 62.649 63.100 -0.652 0.000 0.800 61 P CB 0.652 31.878 31.700 -0.790 0.000 0.961 62 Y N 1.785 121.672 120.300 -0.689 0.000 2.478 62 Y HA 0.351 4.901 4.550 -0.001 0.000 0.329 62 Y C 0.329 175.904 175.900 -0.541 0.000 0.967 62 Y CA -0.386 57.390 58.100 -0.539 0.000 1.255 62 Y CB 0.349 38.619 38.460 -0.317 0.000 1.103 62 Y HN 0.192 nan 8.280 nan 0.000 0.497 63 F N 1.790 121.606 119.950 -0.225 0.000 2.427 63 F HA 0.296 4.823 4.527 -0.001 0.000 0.352 63 F C 1.090 176.830 175.800 -0.099 0.000 1.100 63 F CA -0.884 56.976 58.000 -0.234 0.000 1.191 63 F CB 0.864 39.658 39.000 -0.342 0.000 1.128 63 F HN 0.351 nan 8.300 nan 0.000 0.533 64 T N -0.836 113.796 114.554 0.129 0.000 2.849 64 T HA 0.174 4.523 4.350 -0.001 0.000 0.284 64 T C 1.091 175.867 174.700 0.127 0.000 1.004 64 T CA -0.908 61.261 62.100 0.114 0.000 1.021 64 T CB 1.419 70.372 68.868 0.142 0.000 1.013 64 T HN 0.745 nan 8.240 nan 0.000 0.527 65 K N 0.279 120.743 120.400 0.106 0.000 2.147 65 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 65 K C 2.094 178.756 176.600 0.103 0.000 1.049 65 K CA 1.304 57.647 56.287 0.093 0.000 0.936 65 K CB -0.013 32.535 32.500 0.080 0.000 0.722 65 K HN 0.683 nan 8.250 nan 0.000 0.446 66 E N 0.335 120.609 120.200 0.123 0.000 2.072 66 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 66 E C 1.985 178.679 176.600 0.156 0.000 0.985 66 E CA 1.206 57.684 56.400 0.131 0.000 0.801 66 E CB -0.434 29.352 29.700 0.143 0.000 0.750 66 E HN 0.383 nan 8.360 nan 0.000 0.452 67 A N 2.095 125.033 122.820 0.196 0.000 1.933 67 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 67 A C 2.597 180.303 177.584 0.205 0.000 1.175 67 A CA 2.188 54.383 52.037 0.264 0.000 0.628 67 A CB -0.808 18.394 19.000 0.337 0.000 0.814 67 A HN 0.231 nan 8.150 nan 0.000 0.444 68 V N -2.241 117.718 119.914 0.074 0.000 2.591 68 V HA -0.100 4.020 4.120 -0.001 0.000 0.249 68 V C 1.778 177.825 176.094 -0.078 0.000 1.053 68 V CA 1.916 64.139 62.300 -0.127 0.000 1.068 68 V CB -0.979 30.718 31.823 -0.208 0.000 0.689 68 V HN 0.403 nan 8.190 nan 0.000 0.462 69 N N 0.900 119.640 118.700 0.066 0.000 2.142 69 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 69 N C 1.934 177.520 175.510 0.126 0.000 1.023 69 N CA 1.766 54.895 53.050 0.131 0.000 0.852 69 N CB -0.374 38.181 38.487 0.114 0.000 0.998 69 N HN 0.720 nan 8.380 nan 0.000 0.424 70 E N 0.131 120.399 120.200 0.114 0.000 2.110 70 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 70 E C 1.758 178.420 176.600 0.103 0.000 0.988 70 E CA 0.616 57.078 56.400 0.103 0.000 0.804 70 E CB -0.132 29.642 29.700 0.123 0.000 0.745 70 E HN 0.286 nan 8.360 nan 0.000 0.458 71 F N 1.077 120.975 119.950 -0.087 0.000 2.075 71 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 71 F C 2.095 177.903 175.800 0.014 0.000 1.113 71 F CA 2.016 59.919 58.000 -0.162 0.000 1.218 71 F CB -0.403 38.260 39.000 -0.562 0.000 0.984 71 F HN 0.115 nan 8.300 nan 0.000 0.472 72 H N -0.868 118.337 119.070 0.224 0.000 2.560 72 H HA -0.023 4.532 4.556 -0.001 0.000 0.283 72 H C 1.923 177.246 175.328 -0.009 0.000 1.028 72 H CA 0.311 56.428 56.048 0.115 0.000 1.221 72 H CB 0.044 29.886 29.762 0.133 0.000 1.363 72 H HN 0.411 nan 8.280 nan 0.000 0.594 73 A N 0.760 123.623 122.820 0.071 0.000 1.909 73 A HA 0.011 4.331 4.320 -0.001 0.000 0.209 73 A C 1.930 179.424 177.584 -0.149 0.000 1.247 73 A CA 0.241 52.265 52.037 -0.022 0.000 0.660 73 A CB 0.150 19.146 19.000 -0.008 0.000 0.910 73 A HN 0.152 nan 8.150 nan 0.000 0.465 74 K N -1.336 118.921 120.400 -0.239 0.000 2.439 74 K HA 0.056 4.376 4.320 -0.001 0.000 0.197 74 K C -0.929 175.047 176.600 -1.041 0.000 1.041 74 K CA 0.664 56.603 56.287 -0.579 0.000 0.970 74 K CB -0.051 32.089 32.500 -0.601 0.000 0.773 74 K HN 0.470 nan 8.250 nan 0.000 0.479 75 F N 0.526 120.267 119.950 -0.349 0.000 2.872 75 F HA 0.279 4.805 4.527 -0.001 0.000 0.365 75 F C -2.635 173.003 175.800 -0.269 0.000 1.296 75 F CA -2.548 55.217 58.000 -0.392 0.000 1.199 75 F CB 1.052 39.614 39.000 -0.729 0.000 1.687 75 F HN -0.273 nan 8.300 nan 0.000 0.604 76 P HA 0.121 nan 4.420 nan 0.000 0.268 76 P C 0.657 177.965 177.300 0.014 0.000 1.205 76 P CA 0.484 63.574 63.100 -0.016 0.000 0.771 76 P CB 0.617 32.289 31.700 -0.045 0.000 0.858 77 N N 0.288 119.001 118.700 0.021 0.000 2.946 77 N HA -0.156 4.584 4.740 -0.001 0.000 0.228 77 N C -0.554 175.000 175.510 0.074 0.000 0.873 77 N CA 0.965 54.031 53.050 0.027 0.000 1.029 77 N CB -1.278 37.215 38.487 0.010 0.000 1.047 77 N HN 0.168 nan 8.380 nan 0.000 0.612 78 V N 2.799 122.779 119.914 0.109 0.000 2.326 78 V HA 0.147 4.266 4.120 -0.001 0.000 0.249 78 V C 0.488 176.760 176.094 0.296 0.000 1.114 78 V CA -0.607 61.783 62.300 0.151 0.000 1.028 78 V CB 0.269 32.149 31.823 0.096 0.000 1.170 78 V HN 0.144 nan 8.190 nan 0.000 0.494 79 N N 3.880 122.717 118.700 0.228 0.000 2.458 79 N HA 0.195 4.935 4.740 -0.001 0.000 0.258 79 N C 1.248 176.902 175.510 0.241 0.000 1.219 79 N CA -0.004 53.194 53.050 0.247 0.000 0.902 79 N CB 1.625 40.196 38.487 0.141 0.000 1.076 79 N HN 0.464 nan 8.380 nan 0.000 0.455 80 I N 1.088 121.755 120.570 0.163 0.000 2.286 80 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 80 I C 1.574 177.809 176.117 0.197 0.000 1.104 80 I CA 0.862 62.160 61.300 -0.005 0.000 1.397 80 I CB -0.031 37.744 38.000 -0.374 0.000 1.072 80 I HN 0.273 nan 8.210 nan 0.000 0.417 81 V N 0.601 120.636 119.914 0.201 0.000 3.488 81 V HA -0.134 3.986 4.120 -0.001 0.000 0.273 81 V C 0.484 176.700 176.094 0.203 0.000 1.209 81 V CA 1.251 63.707 62.300 0.259 0.000 1.179 81 V CB -1.065 30.929 31.823 0.284 0.000 0.842 81 V HN 0.394 nan 8.190 nan 0.000 0.515 82 D N -0.676 119.829 120.400 0.175 0.000 2.563 82 D HA 0.252 4.891 4.640 -0.001 0.000 0.237 82 D C 1.384 177.745 176.300 0.102 0.000 1.282 82 D CA -0.065 54.008 54.000 0.122 0.000 0.816 82 D CB 0.949 41.814 40.800 0.108 0.000 1.066 82 D HN 0.347 nan 8.370 nan 0.000 0.501 83 L N 0.712 122.012 121.223 0.129 0.000 2.610 83 L HA 0.045 4.385 4.340 -0.001 0.000 0.232 83 L C 0.561 177.407 176.870 -0.039 0.000 1.149 83 L CA 0.532 55.429 54.840 0.097 0.000 0.872 83 L CB -0.384 41.809 42.059 0.225 0.000 0.992 83 L HN -0.179 nan 8.230 nan 0.000 0.447 84 T N 0.852 115.356 114.554 -0.083 0.000 2.905 84 T HA -0.146 4.203 4.350 -0.001 0.000 0.299 84 T C 0.937 175.569 174.700 -0.112 0.000 1.024 84 T CA 0.474 62.476 62.100 -0.164 0.000 1.151 84 T CB 0.287 69.093 68.868 -0.104 0.000 0.987 84 T HN 0.374 nan 8.240 nan 0.000 0.535 85 D N 0.779 121.058 120.400 -0.202 0.000 3.090 85 D HA -0.150 4.490 4.640 -0.001 0.000 0.215 85 D C -0.036 176.332 176.300 0.113 0.000 1.140 85 D CA 1.151 55.157 54.000 0.010 0.000 0.937 85 D CB -0.301 40.558 40.800 0.098 0.000 1.108 85 D HN 0.623 nan 8.370 nan 0.000 0.420 86 K N -0.260 120.131 120.400 -0.014 0.000 2.400 86 K HA 0.631 4.950 4.320 -0.001 0.000 0.246 86 K C -0.433 176.203 176.600 0.059 0.000 0.995 86 K CA -0.778 55.551 56.287 0.070 0.000 0.840 86 K CB 2.992 35.528 32.500 0.060 0.000 1.293 86 K HN -0.083 nan 8.250 nan 0.000 0.445 87 V N 2.585 122.570 119.914 0.118 0.000 2.973 87 V HA 0.593 4.713 4.120 -0.001 0.000 0.314 87 V C -0.621 175.553 176.094 0.132 0.000 1.066 87 V CA -0.541 61.837 62.300 0.130 0.000 1.021 87 V CB 1.197 33.104 31.823 0.140 0.000 1.076 87 V HN 0.680 nan 8.190 nan 0.000 0.462 88 I N 2.056 122.725 120.570 0.166 0.000 2.802 88 I HA 0.720 4.889 4.170 -0.001 0.000 0.298 88 I C -1.470 174.773 176.117 0.211 0.000 1.176 88 I CA -0.892 60.541 61.300 0.221 0.000 1.025 88 I CB 2.334 40.553 38.000 0.364 0.000 1.243 88 I HN 0.245 nan 8.210 nan 0.000 0.424 89 V N 5.668 125.715 119.914 0.222 0.000 2.407 89 V HA 0.435 4.554 4.120 -0.001 0.000 0.291 89 V C 0.013 176.283 176.094 0.293 0.000 1.018 89 V CA -0.339 62.090 62.300 0.215 0.000 0.842 89 V CB 1.534 33.460 31.823 0.172 0.000 0.996 89 V HN 0.526 nan 8.190 nan 0.000 0.426 90 I N 5.049 125.795 120.570 0.292 0.000 2.301 90 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 90 I C 1.132 177.518 176.117 0.447 0.000 1.046 90 I CA -0.110 61.411 61.300 0.368 0.000 1.282 90 I CB 0.674 38.816 38.000 0.237 0.000 1.409 90 I HN 0.598 nan 8.210 nan 0.000 0.484 91 N N 4.405 123.354 118.700 0.415 0.000 2.336 91 N HA -0.036 4.703 4.740 -0.001 0.000 0.177 91 N C 0.320 176.043 175.510 0.355 0.000 1.018 91 N CA 0.798 54.063 53.050 0.357 0.000 0.878 91 N CB 0.150 38.793 38.487 0.261 0.000 0.997 91 N HN 0.574 nan 8.380 nan 0.000 0.433 92 N N 0.418 119.348 118.700 0.384 0.000 2.442 92 N HA 0.177 4.917 4.740 -0.001 0.000 0.274 92 N C -1.440 174.339 175.510 0.450 0.000 1.002 92 N CA -0.764 52.464 53.050 0.296 0.000 0.910 92 N CB 1.351 39.991 38.487 0.255 0.000 1.244 92 N HN 0.102 nan 8.380 nan 0.000 0.492 93 W N 1.667 123.127 121.300 0.266 0.000 3.137 93 W HA 0.612 5.271 4.660 -0.001 0.000 0.324 93 W C -1.553 175.035 176.519 0.116 0.000 1.253 93 W CA -1.011 56.427 57.345 0.156 0.000 1.183 93 W CB 0.357 29.851 29.460 0.057 0.000 1.424 93 W HN 0.452 nan 8.180 nan 0.000 0.566 94 S N 0.992 116.776 115.700 0.140 0.000 2.595 94 S HA 0.846 5.316 4.470 -0.001 0.000 0.281 94 S C -1.468 172.816 174.600 -0.527 0.000 1.117 94 S CA -0.992 56.977 58.200 -0.384 0.000 0.873 94 S CB 2.431 65.535 63.200 -0.160 0.000 1.108 94 S HN 0.517 nan 8.310 nan 0.000 0.477 95 L N 1.362 121.868 121.223 -1.195 0.000 2.341 95 L HA 0.639 4.979 4.340 -0.001 0.000 0.278 95 L C -0.141 176.408 176.870 -0.534 0.000 1.005 95 L CA -0.416 53.996 54.840 -0.714 0.000 0.818 95 L CB 1.759 43.469 42.059 -0.581 0.000 1.259 95 L HN 0.778 nan 8.230 nan 0.000 0.418 96 E N 2.565 122.515 120.200 -0.417 0.000 2.359 96 E HA 0.591 4.941 4.350 -0.001 0.000 0.266 96 E C -1.522 174.845 176.600 -0.388 0.000 0.920 96 E CA -1.066 55.141 56.400 -0.322 0.000 0.788 96 E CB 3.228 32.777 29.700 -0.252 0.000 1.279 96 E HN 0.180 nan 8.360 nan 0.000 0.438 97 L N 1.760 122.774 121.223 -0.348 0.000 2.341 97 L HA 0.424 4.763 4.340 -0.001 0.000 0.278 97 L C -0.923 175.819 176.870 -0.213 0.000 1.005 97 L CA -0.308 54.247 54.840 -0.476 0.000 0.818 97 L CB 1.007 42.554 42.059 -0.854 0.000 1.259 97 L HN 0.381 nan 8.230 nan 0.000 0.418 98 R N 3.874 124.252 120.500 -0.205 0.000 2.795 98 R HA 0.556 4.896 4.340 -0.001 0.000 0.275 98 R C -0.944 175.334 176.300 -0.037 0.000 0.981 98 R CA -0.953 55.098 56.100 -0.082 0.000 0.917 98 R CB 2.072 32.268 30.300 -0.173 0.000 1.202 98 R HN 0.549 nan 8.270 nan 0.000 0.469 99 R N 0.969 121.483 120.500 0.022 0.000 2.254 99 R HA 0.466 4.806 4.340 -0.001 0.000 0.318 99 R C 0.292 176.582 176.300 -0.016 0.000 1.031 99 R CA -0.546 55.567 56.100 0.022 0.000 0.905 99 R CB 1.230 31.557 30.300 0.046 0.000 1.050 99 R HN 0.496 nan 8.270 nan 0.000 0.456 100 V N -0.801 119.100 119.914 -0.022 0.000 3.103 100 V HA 0.504 4.624 4.120 -0.001 0.000 0.311 100 V C -0.941 175.148 176.094 -0.009 0.000 1.322 100 V CA -1.214 61.069 62.300 -0.029 0.000 1.063 100 V CB 2.222 34.007 31.823 -0.063 0.000 1.090 100 V HN 0.598 nan 8.190 nan 0.000 0.462 101 N N 0.450 119.147 118.700 -0.004 0.000 2.609 101 N HA 0.364 5.103 4.740 -0.001 0.000 0.234 101 N C 0.721 176.238 175.510 0.011 0.000 1.001 101 N CA 0.313 53.368 53.050 0.009 0.000 0.926 101 N CB 1.014 39.512 38.487 0.018 0.000 1.130 101 N HN 0.698 nan 8.380 nan 0.000 0.510 102 S N 1.763 117.467 115.700 0.007 0.000 2.465 102 S HA -0.116 4.353 4.470 -0.001 0.000 0.241 102 S C 1.659 176.290 174.600 0.052 0.000 1.000 102 S CA 1.115 59.327 58.200 0.020 0.000 0.964 102 S CB -0.019 63.187 63.200 0.010 0.000 0.763 102 S HN 0.728 nan 8.310 nan 0.000 0.512 103 A N 0.929 123.776 122.820 0.044 0.000 2.119 103 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 103 A C 1.865 179.489 177.584 0.066 0.000 1.152 103 A CA 0.752 52.822 52.037 0.055 0.000 0.708 103 A CB -0.076 18.948 19.000 0.041 0.000 0.805 103 A HN 0.521 nan 8.150 nan 0.000 0.460 104 E N -1.088 119.151 120.200 0.065 0.000 2.399 104 E HA 0.157 4.506 4.350 -0.001 0.000 0.205 104 E C -0.657 176.009 176.600 0.110 0.000 0.906 104 E CA 0.014 56.462 56.400 0.080 0.000 0.998 104 E CB 0.739 30.475 29.700 0.061 0.000 1.002 104 E HN 0.265 nan 8.360 nan 0.000 0.501 105 V N 3.121 123.080 119.914 0.076 0.000 2.350 105 V HA 0.074 4.194 4.120 -0.001 0.000 0.276 105 V C 0.343 176.468 176.094 0.052 0.000 1.028 105 V CA -0.315 62.009 62.300 0.040 0.000 0.860 105 V CB 0.438 32.232 31.823 -0.048 0.000 0.990 105 V HN 0.270 nan 8.190 nan 0.000 0.453 106 F N 2.241 122.169 119.950 -0.036 0.000 2.661 106 F HA 0.053 4.580 4.527 -0.001 0.000 0.298 106 F C 1.608 177.401 175.800 -0.012 0.000 1.137 106 F CA 0.520 58.514 58.000 -0.009 0.000 1.454 106 F CB -0.475 38.522 39.000 -0.006 0.000 1.103 106 F HN 0.456 nan 8.300 nan 0.000 0.577 107 T N -0.631 113.583 114.554 -0.567 0.000 3.327 107 T HA 0.466 4.816 4.350 -0.001 0.000 0.241 107 T C 0.108 174.228 174.700 -0.966 0.000 0.907 107 T CA 0.135 61.893 62.100 -0.571 0.000 0.931 107 T CB -1.025 67.519 68.868 -0.540 0.000 1.112 107 T HN 0.421 nan 8.240 nan 0.000 0.589 108 S N -0.176 115.135 115.700 -0.648 0.000 2.656 108 S HA 0.742 5.211 4.470 -0.001 0.000 0.273 108 S C -1.854 172.768 174.600 0.036 0.000 1.168 108 S CA -1.039 56.785 58.200 -0.626 0.000 0.817 108 S CB 1.898 64.907 63.200 -0.318 0.000 1.146 108 S HN 0.379 nan 8.310 nan 0.000 0.475 109 Y N 0.202 120.512 120.300 0.017 0.000 2.519 109 Y HA 0.568 5.118 4.550 -0.001 0.000 0.336 109 Y C -0.032 175.895 175.900 0.045 0.000 1.089 109 Y CA 0.122 58.273 58.100 0.085 0.000 1.025 109 Y CB 1.570 40.115 38.460 0.142 0.000 1.318 109 Y HN 1.994 nan 8.280 nan 0.000 0.452 110 A N 4.078 126.532 122.820 -0.609 0.000 2.640 110 A HA -0.298 4.021 4.320 -0.001 0.000 0.300 110 A C 0.618 178.138 177.584 -0.106 0.000 1.499 110 A CA 1.345 53.122 52.037 -0.433 0.000 0.759 110 A CB -2.264 16.422 19.000 -0.524 0.000 1.048 110 A HN 1.275 nan 8.150 nan 0.000 0.450 111 N N -2.755 115.910 118.700 -0.058 0.000 2.708 111 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 111 N C -0.354 175.163 175.510 0.011 0.000 1.097 111 N CA 1.955 55.004 53.050 -0.001 0.000 0.710 111 N CB -1.259 37.250 38.487 0.036 0.000 1.032 111 N HN 0.896 nan 8.380 nan 0.000 0.551 112 L N -0.452 120.782 121.223 0.017 0.000 2.401 112 L HA 0.531 4.871 4.340 -0.001 0.000 0.266 112 L C 0.028 176.934 176.870 0.059 0.000 0.991 112 L CA -0.580 54.285 54.840 0.043 0.000 0.818 112 L CB 2.687 44.818 42.059 0.119 0.000 1.321 112 L HN 0.059 nan 8.230 nan 0.000 0.413 113 E N 1.790 121.980 120.200 -0.017 0.000 2.331 113 E HA 0.724 5.074 4.350 -0.001 0.000 0.275 113 E C -1.655 174.889 176.600 -0.093 0.000 0.895 113 E CA -0.757 55.584 56.400 -0.098 0.000 0.753 113 E CB 2.352 31.888 29.700 -0.274 0.000 1.216 113 E HN 0.641 nan 8.360 nan 0.000 0.434 114 A N 4.614 127.495 122.820 0.103 0.000 2.258 114 A HA 0.550 4.869 4.320 -0.001 0.000 0.316 114 A C -0.538 176.895 177.584 -0.251 0.000 1.279 114 A CA -0.595 51.323 52.037 -0.200 0.000 0.876 114 A CB 0.556 19.462 19.000 -0.157 0.000 1.170 114 A HN 0.608 nan 8.150 nan 0.000 0.520 115 R N 1.359 121.623 120.500 -0.393 0.000 2.474 115 R HA 0.439 4.779 4.340 -0.001 0.000 0.295 115 R C -1.065 175.036 176.300 -0.332 0.000 0.980 115 R CA -0.845 55.042 56.100 -0.356 0.000 0.934 115 R CB 1.714 31.649 30.300 -0.607 0.000 1.101 115 R HN 0.591 nan 8.270 nan 0.000 0.469 116 L N 4.931 126.058 121.223 -0.159 0.000 2.270 116 L HA 0.298 4.637 4.340 -0.001 0.000 0.286 116 L C -0.802 175.971 176.870 -0.162 0.000 1.059 116 L CA -0.155 54.574 54.840 -0.185 0.000 0.839 116 L CB 0.572 42.511 42.059 -0.200 0.000 1.221 116 L HN 0.462 nan 8.230 nan 0.000 0.431 117 I N 6.635 127.093 120.570 -0.187 0.000 2.322 117 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 117 I C -0.024 175.912 176.117 -0.303 0.000 1.060 117 I CA -0.274 60.878 61.300 -0.246 0.000 1.309 117 I CB 1.034 38.876 38.000 -0.264 0.000 1.415 117 I HN 0.217 nan 8.210 nan 0.000 0.492 118 V N 7.430 127.155 119.914 -0.316 0.000 2.383 118 V HA 0.222 4.342 4.120 -0.001 0.000 0.275 118 V C 1.108 177.112 176.094 -0.151 0.000 1.036 118 V CA -0.397 61.802 62.300 -0.168 0.000 0.889 118 V CB 1.078 32.804 31.823 -0.163 0.000 0.985 118 V HN 0.644 nan 8.190 nan 0.000 0.459 119 H N 1.943 121.153 119.070 0.233 0.000 2.557 119 H HA 0.271 4.826 4.556 -0.001 0.000 0.281 119 H C 0.795 176.299 175.328 0.293 0.000 0.990 119 H CA 0.648 56.828 56.048 0.220 0.000 1.278 119 H CB 1.275 31.132 29.762 0.158 0.000 1.451 119 H HN 0.579 nan 8.280 nan 0.000 0.516 120 S N 0.173 116.156 115.700 0.472 0.000 2.603 120 S HA 0.476 4.945 4.470 -0.001 0.000 0.274 120 S C -1.614 173.333 174.600 0.579 0.000 1.168 120 S CA -0.802 57.681 58.200 0.473 0.000 0.963 120 S CB 0.332 63.728 63.200 0.327 0.000 1.078 120 S HN 0.249 nan 8.310 nan 0.000 0.477 121 F N 2.521 122.611 119.950 0.233 0.000 2.596 121 F HA 0.774 5.300 4.527 -0.001 0.000 0.311 121 F C -0.948 174.966 175.800 0.191 0.000 1.116 121 F CA -1.064 57.061 58.000 0.209 0.000 0.957 121 F CB 1.382 40.493 39.000 0.186 0.000 1.250 121 F HN 0.548 nan 8.300 nan 0.000 0.444 122 K N 2.173 122.617 120.400 0.073 0.000 2.270 122 K HA 0.757 5.076 4.320 -0.001 0.000 0.255 122 K C -3.393 173.078 176.600 -0.215 0.000 0.936 122 K CA -1.978 54.152 56.287 -0.262 0.000 0.809 122 K CB 2.254 34.748 32.500 -0.010 0.000 1.131 122 K HN 0.293 nan 8.250 nan 0.000 0.427 123 P HA 0.248 nan 4.420 nan 0.000 0.290 123 P C -1.416 175.816 177.300 -0.113 0.000 1.276 123 P CA -0.746 62.246 63.100 -0.179 0.000 0.808 123 P CB 0.691 32.285 31.700 -0.178 0.000 0.966 124 N N 2.744 121.446 118.700 0.004 0.000 2.564 124 N HA 0.197 4.937 4.740 -0.001 0.000 0.248 124 N C 0.163 175.701 175.510 0.047 0.000 0.986 124 N CA -0.338 52.733 53.050 0.035 0.000 0.921 124 N CB 0.657 39.178 38.487 0.057 0.000 1.136 124 N HN 0.155 nan 8.380 nan 0.000 0.509 125 L N 0.868 122.117 121.223 0.043 0.000 2.509 125 L HA 0.033 4.372 4.340 -0.001 0.000 0.222 125 L C 1.279 178.178 176.870 0.048 0.000 1.123 125 L CA 0.448 55.318 54.840 0.050 0.000 0.856 125 L CB -0.631 41.456 42.059 0.047 0.000 0.985 125 L HN 0.480 nan 8.230 nan 0.000 0.456 126 Q N 1.205 121.032 119.800 0.046 0.000 2.192 126 Q HA -0.146 4.193 4.340 -0.001 0.000 0.129 126 Q C -0.024 175.997 176.000 0.036 0.000 0.937 126 Q CA 0.204 56.031 55.803 0.040 0.000 0.988 126 Q CB -1.069 27.693 28.738 0.040 0.000 1.590 126 Q HN 0.272 nan 8.270 nan 0.000 0.380 127 E N 1.037 121.258 120.200 0.035 0.000 2.165 127 E HA -0.246 4.103 4.350 -0.001 0.000 0.203 127 E C -1.016 175.600 176.600 0.027 0.000 1.335 127 E CA 0.433 56.850 56.400 0.029 0.000 0.708 127 E CB -0.410 29.301 29.700 0.020 0.000 1.105 127 E HN 0.441 nan 8.360 nan 0.000 0.346 128 R N 1.047 121.572 120.500 0.040 0.000 2.370 128 R HA 0.300 4.640 4.340 -0.001 0.000 0.309 128 R C 0.559 176.870 176.300 0.019 0.000 1.059 128 R CA -0.028 56.096 56.100 0.039 0.000 0.981 128 R CB 0.183 30.522 30.300 0.065 0.000 0.972 128 R HN 0.316 nan 8.270 nan 0.000 0.437 129 L N 2.137 123.351 121.223 -0.016 0.000 2.664 129 L HA 0.523 4.863 4.340 -0.001 0.000 0.253 129 L C -0.048 176.757 176.870 -0.108 0.000 1.293 129 L CA -1.064 53.737 54.840 -0.065 0.000 1.280 129 L CB 0.667 42.694 42.059 -0.054 0.000 1.993 129 L HN 0.481 nan 8.230 nan 0.000 0.577 130 N N -0.377 118.240 118.700 -0.139 0.000 8.283 130 N HA 0.001 4.741 4.740 -0.001 0.000 0.077 130 N C -2.755 172.628 175.510 -0.211 0.000 0.911 130 N CA -0.658 52.294 53.050 -0.163 0.000 1.422 130 N CB -0.298 38.086 38.487 -0.173 0.000 1.096 130 N HN 0.274 nan 8.380 nan 0.000 1.432 131 P HA 0.267 nan 4.420 nan 0.000 0.269 131 P C -0.538 176.644 177.300 -0.197 0.000 1.252 131 P CA 0.479 63.482 63.100 -0.162 0.000 0.780 131 P CB 0.637 32.270 31.700 -0.112 0.000 0.829 132 T N 1.939 116.354 114.554 -0.232 0.000 2.916 132 T HA 0.453 4.803 4.350 -0.001 0.000 0.292 132 T C 0.109 174.683 174.700 -0.211 0.000 1.055 132 T CA -0.903 61.030 62.100 -0.278 0.000 1.009 132 T CB 1.355 70.014 68.868 -0.347 0.000 1.118 132 T HN 0.363 nan 8.240 nan 0.000 0.497 133 R N 0.535 120.896 120.500 -0.232 0.000 2.726 133 R HA 0.301 4.640 4.340 -0.001 0.000 0.272 133 R C -0.578 175.674 176.300 -0.079 0.000 1.097 133 R CA -0.529 55.499 56.100 -0.120 0.000 1.198 133 R CB 0.189 30.418 30.300 -0.119 0.000 1.114 133 R HN 0.600 nan 8.270 nan 0.000 0.550 134 Y N 2.811 123.062 120.300 -0.082 0.000 2.569 134 Y HA 0.112 4.661 4.550 -0.001 0.000 0.332 134 Y C -1.781 174.110 175.900 -0.016 0.000 1.120 134 Y CA -1.699 56.382 58.100 -0.033 0.000 1.416 134 Y CB 0.540 38.996 38.460 -0.006 0.000 1.210 134 Y HN 0.539 nan 8.280 nan 0.000 0.528 135 P HA 0.085 nan 4.420 nan 0.000 0.271 135 P C -1.141 176.243 177.300 0.140 0.000 1.220 135 P CA 0.117 63.159 63.100 -0.096 0.000 0.768 135 P CB 1.104 32.792 31.700 -0.021 0.000 0.848 136 V N 0.251 120.237 119.914 0.119 0.000 2.815 136 V HA 0.480 4.599 4.120 -0.001 0.000 0.314 136 V C 0.355 176.324 176.094 -0.208 0.000 1.064 136 V CA -1.364 61.021 62.300 0.142 0.000 0.952 136 V CB 1.515 33.435 31.823 0.163 0.000 1.020 136 V HN 0.450 nan 8.190 nan 0.000 0.439 137 N N 1.929 120.261 118.700 -0.615 0.000 2.414 137 N HA -0.031 4.709 4.740 -0.001 0.000 0.268 137 N C 0.663 175.952 175.510 -0.370 0.000 1.286 137 N CA 0.007 52.467 53.050 -0.984 0.000 0.896 137 N CB 0.836 39.120 38.487 -0.339 0.000 1.093 137 N HN 0.896 nan 8.380 nan 0.000 0.480 138 L N 4.969 125.907 121.223 -0.475 0.000 2.127 138 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 138 L C 0.957 177.502 176.870 -0.542 0.000 1.089 138 L CA 1.695 56.051 54.840 -0.806 0.000 0.757 138 L CB -0.560 40.836 42.059 -1.105 0.000 0.899 138 L HN 0.548 nan 8.230 nan 0.000 0.434 139 F N -0.539 119.332 119.950 -0.132 0.000 2.676 139 F HA 0.181 4.708 4.527 -0.001 0.000 0.300 139 F C 1.586 177.337 175.800 -0.080 0.000 1.160 139 F CA 0.024 58.040 58.000 0.026 0.000 1.401 139 F CB -0.192 38.860 39.000 0.086 0.000 1.037 139 F HN -0.018 nan 8.300 nan 0.000 0.522 140 R N -0.806 119.684 120.500 -0.016 0.000 2.541 140 R HA 0.099 4.438 4.340 -0.001 0.000 0.332 140 R C -0.362 175.902 176.300 -0.060 0.000 0.951 140 R CA -0.064 56.021 56.100 -0.025 0.000 1.136 140 R CB -0.081 30.250 30.300 0.051 0.000 1.449 140 R HN 0.225 nan 8.270 nan 0.000 0.531 141 D N 1.182 121.526 120.400 -0.094 0.000 2.389 141 D HA -0.038 4.602 4.640 -0.001 0.000 0.247 141 D C 1.081 177.324 176.300 -0.094 0.000 1.128 141 D CA 0.046 54.014 54.000 -0.052 0.000 0.884 141 D CB 0.960 41.669 40.800 -0.153 0.000 1.194 141 D HN -0.137 nan 8.370 nan 0.000 0.441 142 D N 2.765 123.137 120.400 -0.046 0.000 2.120 142 D HA -0.222 4.417 4.640 -0.001 0.000 0.191 142 D C 1.265 177.518 176.300 -0.079 0.000 0.994 142 D CA 1.422 55.384 54.000 -0.064 0.000 0.838 142 D CB 0.141 40.927 40.800 -0.024 0.000 0.976 142 D HN 0.649 nan 8.370 nan 0.000 0.447 143 E N -0.958 119.218 120.200 -0.040 0.000 2.097 143 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 143 E C 2.121 178.697 176.600 -0.041 0.000 1.000 143 E CA 0.723 57.102 56.400 -0.036 0.000 0.804 143 E CB -0.276 29.418 29.700 -0.010 0.000 0.740 143 E HN 0.293 nan 8.360 nan 0.000 0.454 144 F N 1.844 121.639 119.950 -0.258 0.000 2.146 144 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 144 F C 2.012 177.605 175.800 -0.345 0.000 1.096 144 F CA 1.353 59.149 58.000 -0.340 0.000 1.275 144 F CB -0.057 38.635 39.000 -0.512 0.000 1.008 144 F HN -0.208 nan 8.300 nan 0.000 0.480 145 K N -0.650 119.480 120.400 -0.450 0.000 2.063 145 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 145 K C 1.945 178.363 176.600 -0.304 0.000 1.048 145 K CA 2.000 57.905 56.287 -0.638 0.000 0.928 145 K CB -0.518 31.534 32.500 -0.747 0.000 0.713 145 K HN 0.246 nan 8.250 nan 0.000 0.442 146 T N 0.374 114.809 114.554 -0.199 0.000 2.788 146 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 146 T C 1.847 176.495 174.700 -0.087 0.000 1.044 146 T CA 1.599 63.643 62.100 -0.093 0.000 1.139 146 T CB -0.247 68.578 68.868 -0.072 0.000 0.867 146 T HN 0.267 nan 8.240 nan 0.000 0.454 147 T N 1.907 116.358 114.554 -0.171 0.000 2.746 147 T HA 0.064 4.414 4.350 -0.001 0.000 0.267 147 T C 1.923 176.498 174.700 -0.210 0.000 1.039 147 T CA 0.820 62.842 62.100 -0.130 0.000 1.142 147 T CB -0.328 68.464 68.868 -0.127 0.000 0.866 147 T HN 0.335 nan 8.240 nan 0.000 0.444 148 I N 0.815 121.081 120.570 -0.505 0.000 2.394 148 I HA -0.142 4.027 4.170 -0.001 0.000 0.251 148 I C 2.726 178.824 176.117 -0.031 0.000 1.136 148 I CA 1.096 62.079 61.300 -0.528 0.000 1.425 148 I CB -0.302 37.296 38.000 -0.670 0.000 1.079 148 I HN 0.280 nan 8.210 nan 0.000 0.425 149 Q N -0.409 119.418 119.800 0.046 0.000 2.119 149 Q HA -0.238 4.102 4.340 -0.001 0.000 0.201 149 Q C 2.165 178.272 176.000 0.179 0.000 0.972 149 Q CA 1.286 57.167 55.803 0.129 0.000 0.847 149 Q CB -0.281 28.529 28.738 0.120 0.000 0.903 149 Q HN 0.635 nan 8.270 nan 0.000 0.433 150 H N -0.154 118.951 119.070 0.058 0.000 2.319 150 H HA -0.186 4.370 4.556 -0.001 0.000 0.299 150 H C 1.989 177.437 175.328 0.200 0.000 1.092 150 H CA 1.423 57.521 56.048 0.083 0.000 1.302 150 H CB -0.084 29.709 29.762 0.051 0.000 1.373 150 H HN 0.213 nan 8.280 nan 0.000 0.497 151 F N 1.922 121.879 119.950 0.011 0.000 2.065 151 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 151 F C 2.754 178.646 175.800 0.154 0.000 1.112 151 F CA 1.878 59.910 58.000 0.052 0.000 1.212 151 F CB -0.345 38.734 39.000 0.131 0.000 0.975 151 F HN 0.038 nan 8.300 nan 0.000 0.476 152 R N -1.073 119.583 120.500 0.260 0.000 2.081 152 R HA -0.214 4.125 4.340 -0.001 0.000 0.235 152 R C 2.482 178.763 176.300 -0.032 0.000 1.131 152 R CA 1.418 57.633 56.100 0.193 0.000 0.960 152 R CB -1.088 29.361 30.300 0.247 0.000 0.856 152 R HN 0.470 nan 8.270 nan 0.000 0.436 153 H N 0.737 119.759 119.070 -0.080 0.000 2.387 153 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 153 H C 1.325 176.551 175.328 -0.170 0.000 1.099 153 H CA 1.943 57.918 56.048 -0.122 0.000 1.315 153 H CB 0.200 29.940 29.762 -0.036 0.000 1.380 153 H HN 0.089 nan 8.280 nan 0.000 0.513 154 T N 0.657 115.177 114.554 -0.057 0.000 2.777 154 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 154 T C 2.256 176.845 174.700 -0.185 0.000 1.040 154 T CA 1.219 63.245 62.100 -0.124 0.000 1.141 154 T CB -0.458 68.295 68.868 -0.193 0.000 0.868 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 A N 1.132 123.815 122.820 -0.230 0.000 1.897 155 A HA 0.076 4.395 4.320 -0.001 0.000 0.215 155 A C 2.224 179.676 177.584 -0.221 0.000 1.181 155 A CA 1.026 52.940 52.037 -0.205 0.000 0.620 155 A CB -0.729 18.114 19.000 -0.261 0.000 0.821 155 A HN 0.397 nan 8.150 nan 0.000 0.443 156 L N -0.392 120.548 121.223 -0.472 0.000 2.056 156 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 156 L C 2.479 179.087 176.870 -0.435 0.000 1.078 156 L CA 2.511 56.905 54.840 -0.743 0.000 0.749 156 L CB -0.558 40.999 42.059 -0.836 0.000 0.901 156 L HN 0.555 nan 8.230 nan 0.000 0.433 157 Q N -1.113 118.450 119.800 -0.395 0.000 2.119 157 Q HA -0.142 4.198 4.340 -0.001 0.000 0.201 157 Q C 2.151 178.049 176.000 -0.171 0.000 0.972 157 Q CA 1.451 57.073 55.803 -0.301 0.000 0.847 157 Q CB -0.150 28.391 28.738 -0.328 0.000 0.903 157 Q HN 0.663 nan 8.270 nan 0.000 0.433 158 A N 0.370 123.107 122.820 -0.138 0.000 1.930 158 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 158 A C 2.193 179.742 177.584 -0.058 0.000 1.175 158 A CA 1.487 53.477 52.037 -0.078 0.000 0.627 158 A CB -0.785 18.178 19.000 -0.062 0.000 0.815 158 A HN 0.499 nan 8.150 nan 0.000 0.443 159 A N -0.134 122.658 122.820 -0.047 0.000 1.898 159 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 159 A C 2.084 179.656 177.584 -0.019 0.000 1.181 159 A CA 1.402 53.443 52.037 0.006 0.000 0.620 159 A CB -0.523 18.575 19.000 0.164 0.000 0.819 159 A HN 0.476 nan 8.150 nan 0.000 0.442 160 I N -0.002 120.527 120.570 -0.068 0.000 2.439 160 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 160 I C 1.601 177.683 176.117 -0.057 0.000 1.139 160 I CA 0.831 62.088 61.300 -0.072 0.000 1.438 160 I CB -0.308 37.621 38.000 -0.119 0.000 1.085 160 I HN 0.296 nan 8.210 nan 0.000 0.427 161 N N 0.759 119.423 118.700 -0.060 0.000 2.515 161 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 161 N C 1.659 177.149 175.510 -0.032 0.000 1.109 161 N CA 0.722 53.745 53.050 -0.044 0.000 0.903 161 N CB 0.169 38.630 38.487 -0.043 0.000 0.969 161 N HN 0.434 nan 8.380 nan 0.000 0.450 162 K N 0.053 120.435 120.400 -0.031 0.000 2.244 162 K HA 0.089 4.409 4.320 -0.001 0.000 0.200 162 K C 1.384 177.971 176.600 -0.022 0.000 1.052 162 K CA 0.744 57.016 56.287 -0.024 0.000 0.980 162 K CB 0.303 32.788 32.500 -0.024 0.000 0.838 162 K HN -0.115 nan 8.250 nan 0.000 0.481 163 T N 0.653 115.194 114.554 -0.021 0.000 2.852 163 T HA 0.054 4.404 4.350 -0.001 0.000 0.256 163 T C 0.429 175.117 174.700 -0.019 0.000 1.038 163 T CA 0.443 62.532 62.100 -0.018 0.000 1.141 163 T CB 0.269 69.130 68.868 -0.012 0.000 0.869 163 T HN -0.105 nan 8.240 nan 0.000 0.439 164 V N 4.287 124.187 119.914 -0.023 0.000 2.408 164 V HA 0.383 4.503 4.120 -0.001 0.000 0.267 164 V C 0.074 176.156 176.094 -0.021 0.000 1.047 164 V CA -0.460 61.827 62.300 -0.022 0.000 0.937 164 V CB 0.261 32.067 31.823 -0.028 0.000 0.999 164 V HN 0.460 nan 8.190 nan 0.000 0.472 165 K N 2.794 123.184 120.400 -0.017 0.000 2.430 165 K HA 0.797 5.117 4.320 -0.001 0.000 0.268 165 K C 0.619 177.211 176.600 -0.013 0.000 1.043 165 K CA -0.437 55.842 56.287 -0.015 0.000 0.899 165 K CB 1.751 34.242 32.500 -0.014 0.000 1.472 165 K HN 0.793 nan 8.250 nan 0.000 0.451 166 G N 0.458 109.252 108.800 -0.011 0.000 2.155 166 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 166 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 166 G C -0.408 174.486 174.900 -0.009 0.000 0.983 166 G CA 0.512 45.606 45.100 -0.010 0.000 0.676 166 G HN 0.832 nan 8.290 nan 0.000 0.528 167 D N -0.651 119.743 120.400 -0.010 0.000 2.810 167 D HA -0.186 4.454 4.640 -0.001 0.000 0.224 167 D C 0.459 176.754 176.300 -0.009 0.000 1.222 167 D CA 1.426 55.420 54.000 -0.010 0.000 0.698 167 D CB -1.058 39.737 40.800 -0.009 0.000 0.961 167 D HN 0.638 nan 8.370 nan 0.000 0.403 168 N N 1.051 119.745 118.700 -0.010 0.000 2.971 168 N HA 0.074 4.814 4.740 -0.001 0.000 0.294 168 N C -0.104 175.400 175.510 -0.009 0.000 1.210 168 N CA -0.038 53.007 53.050 -0.009 0.000 1.157 168 N CB -0.137 38.344 38.487 -0.010 0.000 1.450 168 N HN 0.352 nan 8.380 nan 0.000 0.527 169 L N 1.391 122.609 121.223 -0.008 0.000 2.380 169 L HA 0.211 4.550 4.340 -0.001 0.000 0.273 169 L C 0.510 177.376 176.870 -0.007 0.000 1.138 169 L CA -0.906 53.930 54.840 -0.007 0.000 0.832 169 L CB 0.812 42.867 42.059 -0.007 0.000 1.124 169 L HN -0.012 nan 8.230 nan 0.000 0.454 170 V N 2.534 122.444 119.914 -0.007 0.000 2.584 170 V HA -0.141 3.978 4.120 -0.001 0.000 0.303 170 V C 0.771 176.862 176.094 -0.005 0.000 1.035 170 V CA 0.225 62.521 62.300 -0.006 0.000 1.172 170 V CB 0.218 32.038 31.823 -0.005 0.000 0.896 170 V HN 0.760 nan 8.190 nan 0.000 0.486 171 D N 3.593 123.991 120.400 -0.004 0.000 2.493 171 D HA -0.029 4.611 4.640 -0.001 0.000 0.240 171 D C 1.164 177.462 176.300 -0.004 0.000 1.142 171 D CA 0.005 54.002 54.000 -0.004 0.000 0.872 171 D CB 0.902 41.700 40.800 -0.004 0.000 1.173 171 D HN 0.595 nan 8.370 nan 0.000 0.467 172 I N 3.422 123.990 120.570 -0.003 0.000 2.264 172 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 172 I C 2.335 178.450 176.117 -0.003 0.000 1.111 172 I CA 1.602 62.901 61.300 -0.003 0.000 1.382 172 I CB 0.018 38.017 38.000 -0.003 0.000 1.060 172 I HN 0.482 nan 8.210 nan 0.000 0.418 173 S N 0.301 115.999 115.700 -0.003 0.000 2.383 173 S HA -0.264 4.205 4.470 -0.001 0.000 0.229 173 S C 2.018 176.617 174.600 -0.002 0.000 1.030 173 S CA 1.233 59.432 58.200 -0.002 0.000 1.002 173 S CB -0.576 62.623 63.200 -0.002 0.000 0.829 173 S HN 0.471 nan 8.310 nan 0.000 0.467 174 K N 0.121 120.519 120.400 -0.003 0.000 2.211 174 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 174 K C 1.974 178.573 176.600 -0.002 0.000 1.047 174 K CA 1.275 57.561 56.287 -0.003 0.000 0.935 174 K CB -0.227 32.272 32.500 -0.003 0.000 0.728 174 K HN 0.362 nan 8.250 nan 0.000 0.452 175 V N -0.642 119.271 119.914 -0.002 0.000 2.908 175 V HA 0.110 4.229 4.120 -0.001 0.000 0.240 175 V C 1.666 177.759 176.094 -0.002 0.000 1.117 175 V CA 1.077 63.376 62.300 -0.002 0.000 1.133 175 V CB 0.588 32.409 31.823 -0.003 0.000 0.857 175 V HN 0.220 nan 8.190 nan 0.000 0.478 176 A N -0.697 122.122 122.820 -0.002 0.000 2.067 176 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 176 A C 1.383 178.966 177.584 -0.002 0.000 1.158 176 A CA 1.813 53.849 52.037 -0.002 0.000 0.661 176 A CB -0.236 18.763 19.000 -0.002 0.000 0.801 176 A HN 0.547 nan 8.150 nan 0.000 0.452 177 D N -1.082 119.317 120.400 -0.002 0.000 2.963 177 D HA 0.486 5.125 4.640 -0.001 0.000 0.361 177 D C 0.484 176.783 176.300 -0.001 0.000 1.317 177 D CA 0.373 54.373 54.000 -0.001 0.000 0.832 177 D CB 0.167 40.966 40.800 -0.002 0.000 1.135 177 D HN 0.149 nan 8.370 nan 0.000 0.476 178 A N 0.145 122.964 122.820 -0.001 0.000 2.359 178 A HA 0.535 4.854 4.320 -0.001 0.000 0.240 178 A C 1.019 178.603 177.584 -0.001 0.000 1.306 178 A CA -0.079 51.957 52.037 -0.001 0.000 0.898 178 A CB -0.213 18.786 19.000 -0.001 0.000 0.956 178 A HN 0.356 nan 8.150 nan 0.000 0.497 179 A N -0.679 122.141 122.820 -0.001 0.000 2.354 179 A HA 0.517 4.836 4.320 -0.001 0.000 0.281 179 A C 1.390 178.974 177.584 -0.001 0.000 1.174 179 A CA 0.316 52.352 52.037 -0.001 0.000 0.828 179 A CB -0.469 18.530 19.000 -0.001 0.000 1.099 179 A HN 1.839 nan 8.150 nan 0.000 0.516 180 G N 1.960 110.759 108.800 -0.001 0.000 2.141 180 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.242 180 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.242 180 G C -0.002 174.897 174.900 -0.001 0.000 0.982 180 G CA 0.552 45.652 45.100 -0.001 0.000 0.662 180 G HN 0.784 nan 8.290 nan 0.000 0.527 181 K N 0.311 120.711 120.400 -0.001 0.000 2.413 181 K HA 0.539 4.859 4.320 -0.001 0.000 0.257 181 K C -0.463 176.136 176.600 -0.001 0.000 0.946 181 K CA -0.882 55.404 56.287 -0.001 0.000 0.823 181 K CB 1.686 34.185 32.500 -0.001 0.000 1.109 181 K HN -0.051 nan 8.250 nan 0.000 0.427 182 K N 1.197 121.596 120.400 -0.001 0.000 2.259 182 K HA 0.617 4.937 4.320 -0.001 0.000 0.249 182 K C -0.179 176.421 176.600 -0.001 0.000 0.942 182 K CA -0.778 55.509 56.287 -0.001 0.000 0.816 182 K CB 2.277 34.776 32.500 -0.001 0.000 1.155 182 K HN 0.862 nan 8.250 nan 0.000 0.428 183 G N 1.064 109.863 108.800 -0.001 0.000 2.694 183 G HA2 0.514 4.474 3.960 -0.001 0.000 0.290 183 G HA3 0.514 4.474 3.960 -0.001 0.000 0.290 183 G C -1.311 173.588 174.900 -0.001 0.000 1.386 183 G CA -0.684 44.415 45.100 -0.002 0.000 0.872 183 G HN 0.288 nan 8.290 nan 0.000 0.475 184 K N 0.745 121.144 120.400 -0.002 0.000 2.213 184 K HA 0.332 4.652 4.320 -0.001 0.000 0.270 184 K C 1.474 178.073 176.600 -0.002 0.000 1.002 184 K CA -0.713 55.573 56.287 -0.001 0.000 0.868 184 K CB 2.483 34.982 32.500 -0.001 0.000 1.093 184 K HN 0.359 nan 8.250 nan 0.000 0.454 185 V N -0.679 119.234 119.914 -0.002 0.000 2.568 185 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 185 V C 1.463 177.555 176.094 -0.003 0.000 1.072 185 V CA 1.951 64.249 62.300 -0.002 0.000 1.084 185 V CB -0.687 31.135 31.823 -0.002 0.000 0.676 185 V HN 0.865 nan 8.190 nan 0.000 0.469 186 D N 1.649 122.047 120.400 -0.002 0.000 2.392 186 D HA 0.006 4.646 4.640 -0.001 0.000 0.228 186 D C 1.651 177.949 176.300 -0.003 0.000 1.003 186 D CA 1.149 55.147 54.000 -0.002 0.000 0.917 186 D CB -0.035 40.764 40.800 -0.001 0.000 0.890 186 D HN 0.609 nan 8.370 nan 0.000 0.532 187 A N 0.216 123.033 122.820 -0.004 0.000 2.169 187 A HA 0.311 4.630 4.320 -0.001 0.000 0.212 187 A C 2.173 179.754 177.584 -0.006 0.000 1.153 187 A CA 0.727 52.762 52.037 -0.004 0.000 0.756 187 A CB -0.506 18.492 19.000 -0.004 0.000 0.813 187 A HN 0.352 nan 8.150 nan 0.000 0.471 188 G N -0.609 108.188 108.800 -0.006 0.000 3.042 188 G HA2 0.306 4.266 3.960 -0.001 0.000 0.212 188 G HA3 0.306 4.266 3.960 -0.001 0.000 0.212 188 G C 0.433 175.327 174.900 -0.009 0.000 1.166 188 G CA -0.200 44.896 45.100 -0.008 0.000 0.767 188 G HN 0.419 nan 8.290 nan 0.000 0.546 189 I N 1.791 122.357 120.570 -0.008 0.000 2.396 189 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 189 I C -0.518 175.593 176.117 -0.009 0.000 1.056 189 I CA -0.239 61.056 61.300 -0.008 0.000 1.365 189 I CB 1.573 39.570 38.000 -0.005 0.000 1.407 189 I HN -0.266 nan 8.210 nan 0.000 0.509 190 V N 6.919 126.825 119.914 -0.013 0.000 2.540 190 V HA 0.299 4.419 4.120 -0.001 0.000 0.302 190 V C 0.111 176.198 176.094 -0.012 0.000 1.035 190 V CA -1.127 61.164 62.300 -0.014 0.000 0.873 190 V CB 1.862 33.674 31.823 -0.019 0.000 0.992 190 V HN 0.539 nan 8.190 nan 0.000 0.428 191 K N 2.718 123.114 120.400 -0.007 0.000 2.412 191 K HA 0.308 4.627 4.320 -0.001 0.000 0.281 191 K C 1.045 177.646 176.600 0.003 0.000 1.027 191 K CA 0.326 56.615 56.287 0.002 0.000 0.989 191 K CB 1.339 33.840 32.500 0.002 0.000 0.935 191 K HN 0.822 nan 8.250 nan 0.000 0.475 192 A N 2.042 124.874 122.820 0.020 0.000 2.021 192 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 192 A C 0.804 178.429 177.584 0.069 0.000 1.163 192 A CA 1.362 53.410 52.037 0.020 0.000 0.676 192 A CB 0.026 19.024 19.000 -0.003 0.000 0.818 192 A HN 0.776 nan 8.150 nan 0.000 0.453 193 S N -3.125 112.623 115.700 0.080 0.000 2.757 193 S HA 0.629 5.098 4.470 -0.001 0.000 0.285 193 S C -0.502 174.093 174.600 -0.008 0.000 1.196 193 S CA -0.105 58.121 58.200 0.044 0.000 0.856 193 S CB 0.915 64.151 63.200 0.061 0.000 1.212 193 S HN 1.197 nan 8.310 nan 0.000 0.516 194 A N 1.750 124.544 122.820 -0.042 0.000 3.016 194 A HA 0.680 5.000 4.320 -0.001 0.000 0.303 194 A C 0.593 178.132 177.584 -0.075 0.000 1.507 194 A CA -0.143 51.865 52.037 -0.049 0.000 1.196 194 A CB -1.335 17.636 19.000 -0.048 0.000 1.169 194 A HN 1.282 nan 8.150 nan 0.000 0.544 195 S N 1.019 116.678 115.700 -0.069 0.000 2.690 195 S HA 0.530 5.000 4.470 -0.001 0.000 0.285 195 S C 0.735 175.302 174.600 -0.055 0.000 1.135 195 S CA -0.404 57.745 58.200 -0.086 0.000 1.020 195 S CB 1.085 64.235 63.200 -0.084 0.000 1.159 195 S HN 0.476 nan 8.310 nan 0.000 0.534 196 K N -0.553 119.817 120.400 -0.050 0.000 2.325 196 K HA 0.306 4.625 4.320 -0.001 0.000 0.203 196 K C 1.162 177.749 176.600 -0.021 0.000 1.128 196 K CA 0.471 56.738 56.287 -0.033 0.000 0.931 196 K CB -0.099 32.380 32.500 -0.034 0.000 1.125 196 K HN 0.675 nan 8.250 nan 0.000 0.487 197 G N 0.350 109.139 108.800 -0.018 0.000 3.008 197 G HA2 0.062 4.022 3.960 -0.001 0.000 0.181 197 G HA3 0.062 4.022 3.960 -0.001 0.000 0.181 197 G C -0.295 174.608 174.900 0.004 0.000 1.309 197 G CA -0.290 44.807 45.100 -0.005 0.000 1.009 197 G HN -0.072 nan 8.290 nan 0.000 0.584 198 D N 0.122 120.530 120.400 0.014 0.000 2.349 198 D HA 0.081 4.721 4.640 -0.001 0.000 0.215 198 D C 0.470 176.796 176.300 0.043 0.000 1.016 198 D CA 0.581 54.596 54.000 0.024 0.000 0.870 198 D CB 0.660 41.473 40.800 0.021 0.000 0.917 198 D HN 0.377 nan 8.370 nan 0.000 0.524 199 E N 0.112 120.339 120.200 0.045 0.000 2.242 199 E HA 0.221 4.570 4.350 -0.001 0.000 0.275 199 E C -0.632 176.023 176.600 0.092 0.000 1.002 199 E CA -0.798 55.649 56.400 0.079 0.000 0.841 199 E CB 1.616 31.360 29.700 0.072 0.000 1.109 199 E HN -0.091 nan 8.360 nan 0.000 0.394 200 F N 2.360 122.318 119.950 0.013 0.000 2.467 200 F HA 0.091 4.618 4.527 -0.001 0.000 0.362 200 F C 0.632 176.454 175.800 0.037 0.000 1.090 200 F CA 0.100 58.081 58.000 -0.031 0.000 1.202 200 F CB 0.628 39.578 39.000 -0.083 0.000 1.113 200 F HN 0.346 nan 8.300 nan 0.000 0.541 201 S N 1.871 117.092 115.700 -0.799 0.000 2.993 201 S HA 0.084 4.554 4.470 -0.001 0.000 0.257 201 S C -0.151 174.075 174.600 -0.624 0.000 0.997 201 S CA -0.493 57.467 58.200 -0.400 0.000 1.191 201 S CB -0.401 62.721 63.200 -0.130 0.000 1.143 201 S HN 0.621 nan 8.310 nan 0.000 0.655 202 D N 1.881 121.457 120.400 -1.374 0.000 2.671 202 D HA 0.332 4.971 4.640 -0.001 0.000 0.228 202 D C -0.856 175.055 176.300 -0.649 0.000 1.102 202 D CA -0.170 53.338 54.000 -0.819 0.000 1.044 202 D CB -0.782 39.640 40.800 -0.631 0.000 1.113 202 D HN 0.274 nan 8.370 nan 0.000 0.480 203 F N -0.372 119.411 119.950 -0.277 0.000 2.457 203 F HA 0.225 4.752 4.527 -0.001 0.000 0.330 203 F C 1.923 177.622 175.800 -0.168 0.000 1.069 203 F CA -0.721 57.207 58.000 -0.120 0.000 1.009 203 F CB 1.574 40.564 39.000 -0.016 0.000 1.276 203 F HN 0.042 nan 8.300 nan 0.000 0.492 204 S N -0.075 115.714 115.700 0.149 0.000 2.603 204 S HA 0.188 4.657 4.470 -0.001 0.000 0.232 204 S C -0.135 174.525 174.600 0.099 0.000 1.016 204 S CA -0.463 57.772 58.200 0.059 0.000 0.976 204 S CB -0.882 62.359 63.200 0.068 0.000 0.921 204 S HN 0.398 nan 8.310 nan 0.000 0.516 205 F N 3.063 123.123 119.950 0.183 0.000 2.443 205 F HA 0.579 5.106 4.527 -0.001 0.000 0.353 205 F C 0.071 175.921 175.800 0.082 0.000 1.101 205 F CA -1.410 56.681 58.000 0.151 0.000 1.226 205 F CB 0.508 39.645 39.000 0.229 0.000 1.140 205 F HN 0.065 nan 8.300 nan 0.000 0.557 206 K N 3.857 124.324 120.400 0.112 0.000 2.292 206 K HA 0.144 4.464 4.320 -0.001 0.000 0.290 206 K C -0.268 176.386 176.600 0.090 0.000 1.083 206 K CA -0.322 55.955 56.287 -0.017 0.000 0.918 206 K CB 0.726 33.233 32.500 0.012 0.000 1.089 206 K HN 0.897 nan 8.250 nan 0.000 0.473 207 E N 3.574 123.743 120.200 -0.052 0.000 2.614 207 E HA -0.045 4.304 4.350 -0.001 0.000 0.245 207 E C -0.007 176.631 176.600 0.064 0.000 1.039 207 E CA -0.142 56.337 56.400 0.131 0.000 0.948 207 E CB 0.150 29.850 29.700 -0.001 0.000 0.937 207 E HN 0.785 nan 8.360 nan 0.000 0.498 208 G N 4.324 113.163 108.800 0.064 0.000 2.491 208 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.238 208 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.238 208 G C 0.463 175.344 174.900 -0.032 0.000 1.277 208 G CA -0.251 44.848 45.100 -0.002 0.000 0.851 208 G HN 0.747 nan 8.290 nan 0.000 0.573 209 N N -0.384 118.298 118.700 -0.030 0.000 2.333 209 N HA 0.105 4.844 4.740 -0.001 0.000 0.234 209 N C 0.274 175.756 175.510 -0.047 0.000 1.035 209 N CA 0.619 53.647 53.050 -0.036 0.000 1.171 209 N CB -0.929 37.547 38.487 -0.019 0.000 1.503 209 N HN 0.542 nan 8.380 nan 0.000 0.624 210 T N 0.321 114.863 114.554 -0.020 0.000 0.673 210 T HA 0.073 4.423 4.350 -0.001 0.000 0.759 210 T C -0.144 174.549 174.700 -0.012 0.000 0.990 210 T CA 0.340 62.435 62.100 -0.007 0.000 4.006 210 T CB -1.282 67.576 68.868 -0.017 0.000 2.263 210 T HN 0.839 nan 8.240 nan 0.000 0.391 211 A N 3.883 126.711 122.820 0.014 0.000 2.445 211 A HA 0.646 4.965 4.320 -0.001 0.000 0.242 211 A C 0.817 178.421 177.584 0.034 0.000 1.075 211 A CA 0.148 52.198 52.037 0.022 0.000 0.777 211 A CB 0.576 19.596 19.000 0.034 0.000 1.013 211 A HN 0.891 nan 8.150 nan 0.000 0.493 212 T N 1.138 115.719 114.554 0.045 0.000 2.864 212 T HA 0.524 4.874 4.350 -0.001 0.000 0.299 212 T C -0.590 174.161 174.700 0.085 0.000 1.166 212 T CA -0.480 61.665 62.100 0.075 0.000 1.007 212 T CB 0.980 69.918 68.868 0.116 0.000 1.219 212 T HN 0.503 nan 8.240 nan 0.000 0.506 213 L N 1.700 122.979 121.223 0.093 0.000 2.334 213 L HA 0.512 4.851 4.340 -0.001 0.000 0.277 213 L C 0.406 177.324 176.870 0.080 0.000 1.075 213 L CA -0.818 54.073 54.840 0.085 0.000 0.804 213 L CB 0.980 43.091 42.059 0.087 0.000 1.174 213 L HN 0.403 nan 8.230 nan 0.000 0.438 214 K N 1.916 122.363 120.400 0.078 0.000 2.322 214 K HA 0.135 4.455 4.320 -0.001 0.000 0.283 214 K C 1.090 177.741 176.600 0.085 0.000 1.042 214 K CA -0.452 55.880 56.287 0.074 0.000 0.958 214 K CB 1.162 33.706 32.500 0.074 0.000 0.984 214 K HN 0.507 nan 8.250 nan 0.000 0.473 215 I N 3.139 123.752 120.570 0.073 0.000 2.479 215 I HA -0.279 3.890 4.170 -0.001 0.000 0.258 215 I C 1.628 177.867 176.117 0.204 0.000 1.165 215 I CA 1.574 62.945 61.300 0.119 0.000 1.422 215 I CB -0.723 37.326 38.000 0.082 0.000 1.087 215 I HN 0.738 nan 8.210 nan 0.000 0.441 216 A N -0.464 122.467 122.820 0.184 0.000 2.021 216 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 216 A C 1.827 179.547 177.584 0.226 0.000 1.163 216 A CA 0.929 53.118 52.037 0.252 0.000 0.676 216 A CB -0.271 18.843 19.000 0.190 0.000 0.818 216 A HN 0.373 nan 8.150 nan 0.000 0.453 217 D N -0.177 120.316 120.400 0.156 0.000 2.183 217 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 217 D C 1.611 177.984 176.300 0.122 0.000 0.969 217 D CA 0.791 54.863 54.000 0.120 0.000 0.842 217 D CB -0.121 40.735 40.800 0.093 0.000 0.957 217 D HN 0.519 nan 8.370 nan 0.000 0.484 218 I N -0.183 120.471 120.570 0.141 0.000 3.251 218 I HA -0.130 4.039 4.170 -0.001 0.000 0.277 218 I C 1.448 177.664 176.117 0.164 0.000 1.268 218 I CA 0.305 61.683 61.300 0.131 0.000 1.449 218 I CB 0.114 38.161 38.000 0.078 0.000 1.083 218 I HN -0.197 nan 8.210 nan 0.000 0.464 219 F N -0.309 119.641 119.950 -0.000 0.000 2.530 219 F HA 0.080 4.606 4.527 -0.001 0.000 0.292 219 F C 1.836 177.595 175.800 -0.068 0.000 1.109 219 F CA 0.950 58.898 58.000 -0.088 0.000 1.450 219 F CB 0.016 38.890 39.000 -0.209 0.000 1.114 219 F HN -0.177 nan 8.300 nan 0.000 0.560 220 V N 0.052 119.953 119.914 -0.022 0.000 2.649 220 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 220 V C 2.240 178.274 176.094 -0.100 0.000 1.054 220 V CA 1.640 63.882 62.300 -0.097 0.000 1.073 220 V CB -0.530 31.301 31.823 0.012 0.000 0.699 220 V HN 0.339 nan 8.190 nan 0.000 0.463 221 Q N 0.002 119.781 119.800 -0.035 0.000 2.291 221 Q HA -0.195 4.145 4.340 -0.001 0.000 0.205 221 Q C 1.903 177.847 176.000 -0.093 0.000 0.970 221 Q CA 1.552 57.339 55.803 -0.028 0.000 0.876 221 Q CB 0.178 28.950 28.738 0.057 0.000 0.935 221 Q HN 0.742 nan 8.270 nan 0.000 0.455 222 E N -0.791 119.334 120.200 -0.126 0.000 2.372 222 E HA 0.100 4.449 4.350 -0.001 0.000 0.201 222 E C -0.050 176.407 176.600 -0.238 0.000 0.938 222 E CA 0.270 56.574 56.400 -0.161 0.000 0.944 222 E CB 0.766 30.419 29.700 -0.079 0.000 0.937 222 E HN -0.042 nan 8.360 nan 0.000 0.495 223 K N 1.210 121.384 120.400 -0.376 0.000 3.200 223 K HA 0.188 4.507 4.320 -0.001 0.000 0.179 223 K C -0.128 176.223 176.600 -0.415 0.000 1.153 223 K CA -0.356 55.678 56.287 -0.422 0.000 0.836 223 K CB 1.390 33.546 32.500 -0.572 0.000 1.051 223 K HN 0.106 nan 8.250 nan 0.000 0.594 224 G N 0.000 108.656 108.800 -0.240 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.007 45.100 -0.154 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925