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 2iyk_1_A DATA FIRST_RESID 8 DATA SEQUENCE LPIHACSYCG IHDPACVVYC NTSKKWFCNG RGNTSGSHIV NHLVRAKCKE DATA SEQUENCE VTLHKDGPLG ETVLECYNCG CRNVFLLGFI PAKADSVVVL LCRQPCASQS DATA SEQUENCE SLKDINWDSS QWQPLIQDRC FLSWLVKIPS EQEQLRARQI TAQQINKLEE DATA SEQUENCE LWKEN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.715 176.870 -0.258 0.000 1.165 8 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 8 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 9 P HA 0.405 nan 4.420 nan 0.000 0.274 9 P C 1.104 178.155 177.300 -0.416 0.000 1.256 9 P CA -0.435 62.389 63.100 -0.460 0.000 0.795 9 P CB 0.764 31.998 31.700 -0.777 0.000 1.038 10 I N 0.312 120.696 120.570 -0.311 0.000 2.493 10 I HA -0.186 4.129 4.170 0.241 0.000 0.254 10 I C 1.579 177.529 176.117 -0.278 0.000 1.160 10 I CA 0.914 62.110 61.300 -0.173 0.000 1.445 10 I CB -0.124 37.859 38.000 -0.029 0.000 1.086 10 I HN 0.404 nan 8.210 nan 0.000 0.433 11 H N -0.514 118.248 119.070 -0.512 0.000 2.519 11 H HA 0.417 5.117 4.556 0.239 0.000 0.289 11 H C 0.505 175.495 175.328 -0.563 0.000 1.040 11 H CA -0.045 55.295 56.048 -1.180 0.000 1.165 11 H CB -0.591 28.270 29.762 -1.500 0.000 1.462 11 H HN 0.240 nan 8.280 nan 0.000 0.555 12 A N 1.432 124.001 122.820 -0.418 0.000 2.425 12 A HA 0.162 4.627 4.320 0.241 0.000 0.249 12 A C 0.489 178.038 177.584 -0.057 0.000 1.084 12 A CA -0.310 51.631 52.037 -0.160 0.000 0.781 12 A CB -0.129 18.806 19.000 -0.109 0.000 1.019 12 A HN 0.700 nan 8.150 nan 0.000 0.490 13 C N 2.739 122.040 119.300 0.002 0.000 2.523 13 C HA 0.121 4.725 4.460 0.241 0.000 0.406 13 C C 1.768 176.695 174.990 -0.105 0.000 1.449 13 C CA 0.499 59.504 59.018 -0.023 0.000 1.588 13 C CB -1.264 26.549 27.740 0.121 0.000 2.514 13 C HN 0.848 nan 8.230 nan 0.000 0.606 14 S N 3.554 119.019 115.700 -0.392 0.000 2.547 14 S HA -0.041 4.573 4.470 0.241 0.000 0.235 14 S C 1.091 175.796 174.600 0.174 0.000 0.980 14 S CA 1.103 59.163 58.200 -0.233 0.000 0.941 14 S CB -0.136 62.693 63.200 -0.619 0.000 0.763 14 S HN 0.942 nan 8.310 nan 0.000 0.532 15 Y N -0.426 119.921 120.300 0.079 0.000 2.314 15 Y HA -0.031 4.636 4.550 0.196 0.000 0.294 15 Y C 2.747 178.640 175.900 -0.012 0.000 1.139 15 Y CA 0.647 58.759 58.100 0.020 0.000 1.162 15 Y CB 0.050 38.390 38.460 -0.199 0.000 1.121 15 Y HN 0.519 nan 8.280 nan 0.000 0.529 16 C N -2.475 116.946 119.300 0.202 0.000 3.123 16 C HA 0.695 5.300 4.460 0.241 0.000 0.399 16 C C 1.741 176.799 174.990 0.114 0.000 1.320 16 C CA 0.340 59.455 59.018 0.162 0.000 1.949 16 C CB 0.564 28.457 27.740 0.254 0.000 2.692 16 C HN 0.726 nan 8.230 nan 0.000 0.623 17 G N 1.597 110.456 108.800 0.099 0.000 2.159 17 G HA2 -0.175 3.929 3.960 0.241 0.000 0.227 17 G HA3 -0.175 3.929 3.960 0.241 0.000 0.227 17 G C -0.148 174.777 174.900 0.041 0.000 0.986 17 G CA 0.139 45.279 45.100 0.068 0.000 0.651 17 G HN 0.685 nan 8.290 nan 0.000 0.523 18 I N 2.341 122.919 120.570 0.014 0.000 2.752 18 I HA 0.112 4.427 4.170 0.241 0.000 0.289 18 I C 1.664 177.733 176.117 -0.081 0.000 1.197 18 I CA 0.831 62.074 61.300 -0.095 0.000 1.432 18 I CB 0.379 38.366 38.000 -0.021 0.000 1.359 18 I HN 0.485 nan 8.210 nan 0.000 0.571 19 H N 3.219 122.260 119.070 -0.049 0.000 2.767 19 H HA 0.204 4.912 4.556 0.253 0.000 0.260 19 H C -0.204 175.125 175.328 0.002 0.000 1.172 19 H CA -0.639 55.358 56.048 -0.085 0.000 1.048 19 H CB 0.004 29.615 29.762 -0.253 0.000 1.697 19 H HN 0.488 nan 8.280 nan 0.000 0.606 20 D N 3.555 123.923 120.400 -0.053 0.000 2.412 20 D HA 0.026 4.811 4.640 0.241 0.000 0.257 20 D C -1.457 174.764 176.300 -0.133 0.000 1.217 20 D CA -1.854 52.113 54.000 -0.055 0.000 0.897 20 D CB 1.808 42.560 40.800 -0.080 0.000 1.132 20 D HN 0.128 nan 8.370 nan 0.000 0.493 21 P HA -0.133 nan 4.420 nan 0.000 0.218 21 P C 0.784 177.882 177.300 -0.337 0.000 1.146 21 P CA 1.277 63.945 63.100 -0.720 0.000 0.813 21 P CB 0.185 31.387 31.700 -0.830 0.000 0.778 22 A N -1.957 120.764 122.820 -0.166 0.000 2.119 22 A HA -0.080 4.385 4.320 0.241 0.000 0.216 22 A C 1.973 179.531 177.584 -0.043 0.000 1.152 22 A CA 1.046 53.041 52.037 -0.071 0.000 0.708 22 A CB -1.294 17.679 19.000 -0.046 0.000 0.805 22 A HN 0.241 nan 8.150 nan 0.000 0.460 23 C N -0.919 118.355 119.300 -0.044 0.000 2.912 23 C HA 0.349 4.954 4.460 0.241 0.000 0.274 23 C C 0.974 175.987 174.990 0.038 0.000 1.248 23 C CA 0.124 59.137 59.018 -0.009 0.000 1.694 23 C CB -1.060 26.672 27.740 -0.014 0.000 2.024 23 C HN 0.475 nan 8.230 nan 0.000 0.605 24 V N -0.821 119.140 119.914 0.077 0.000 2.850 24 V HA 0.883 5.148 4.120 0.241 0.000 0.315 24 V C -0.629 175.664 176.094 0.332 0.000 1.064 24 V CA -0.414 62.023 62.300 0.228 0.000 0.979 24 V CB 1.526 33.510 31.823 0.268 0.000 1.039 24 V HN -0.100 nan 8.190 nan 0.000 0.452 25 V N 2.378 122.511 119.914 0.365 0.000 2.686 25 V HA 0.364 4.629 4.120 0.241 0.000 0.306 25 V C -1.227 174.850 176.094 -0.028 0.000 1.065 25 V CA -0.551 61.819 62.300 0.115 0.000 0.894 25 V CB 1.805 33.519 31.823 -0.181 0.000 1.004 25 V HN 0.932 nan 8.190 nan 0.000 0.424 26 Y N 4.413 124.311 120.300 -0.670 0.000 2.313 26 Y HA 0.489 5.182 4.550 0.239 0.000 0.332 26 Y C 0.268 175.871 175.900 -0.496 0.000 1.071 26 Y CA -0.375 57.048 58.100 -1.128 0.000 1.169 26 Y CB 1.183 38.638 38.460 -1.676 0.000 1.192 26 Y HN 0.764 nan 8.280 nan 0.000 0.487 27 C N 8.609 127.383 119.300 -0.876 0.000 2.246 27 C HA 0.282 4.886 4.460 0.241 0.000 0.329 27 C C 1.103 175.660 174.990 -0.722 0.000 1.221 27 C CA -0.825 57.871 59.018 -0.536 0.000 1.697 27 C CB -1.310 26.309 27.740 -0.203 0.000 2.312 27 C HN 1.040 nan 8.230 nan 0.000 0.509 28 N N 3.003 121.476 118.700 -0.378 0.000 2.094 28 N HA -0.124 4.761 4.740 0.241 0.000 0.191 28 N C 1.731 177.153 175.510 -0.145 0.000 1.023 28 N CA 2.160 55.103 53.050 -0.178 0.000 0.857 28 N CB -0.309 38.165 38.487 -0.021 0.000 1.013 28 N HN 0.792 nan 8.380 nan 0.000 0.426 29 T N -0.050 114.436 114.554 -0.113 0.000 2.732 29 T HA -0.063 4.431 4.350 0.241 0.000 0.261 29 T C 1.995 176.652 174.700 -0.071 0.000 1.040 29 T CA 1.640 63.706 62.100 -0.057 0.000 1.145 29 T CB -0.290 68.567 68.868 -0.019 0.000 0.866 29 T HN 0.465 nan 8.240 nan 0.000 0.427 30 S N 0.379 116.027 115.700 -0.087 0.000 2.556 30 S HA 0.215 4.830 4.470 0.241 0.000 0.216 30 S C 0.533 175.008 174.600 -0.208 0.000 0.970 30 S CA -0.293 57.856 58.200 -0.085 0.000 0.912 30 S CB -0.346 62.883 63.200 0.049 0.000 0.790 30 S HN 0.504 nan 8.310 nan 0.000 0.504 31 K N 0.478 120.673 120.400 -0.342 0.000 3.125 31 K HA -0.160 4.305 4.320 0.241 0.000 0.268 31 K C -0.833 175.537 176.600 -0.384 0.000 1.078 31 K CA 0.734 56.794 56.287 -0.378 0.000 0.775 31 K CB -1.756 30.704 32.500 -0.067 0.000 1.253 31 K HN 0.528 nan 8.250 nan 0.000 0.486 32 K N -0.449 119.597 120.400 -0.590 0.000 2.482 32 K HA 0.487 4.952 4.320 0.241 0.000 0.257 32 K C -0.896 175.333 176.600 -0.619 0.000 0.969 32 K CA -0.875 55.108 56.287 -0.507 0.000 0.842 32 K CB 1.176 33.297 32.500 -0.632 0.000 1.359 32 K HN 0.039 nan 8.250 nan 0.000 0.441 33 W N 1.379 122.353 121.300 -0.543 0.000 2.449 33 W HA 0.517 5.315 4.660 0.230 0.000 0.331 33 W C -0.598 175.424 176.519 -0.829 0.000 1.119 33 W CA -0.137 56.984 57.345 -0.373 0.000 1.240 33 W CB 0.716 30.118 29.460 -0.097 0.000 1.251 33 W HN 0.300 nan 8.180 nan 0.000 0.576 34 F N 2.074 122.079 119.950 0.091 0.000 2.596 34 F HA 0.364 5.026 4.527 0.224 0.000 0.311 34 F C 0.296 176.166 175.800 0.117 0.000 1.116 34 F CA -1.416 56.585 58.000 0.001 0.000 0.957 34 F CB 0.628 39.534 39.000 -0.157 0.000 1.250 34 F HN 0.437 nan 8.300 nan 0.000 0.444 35 C N 0.717 120.212 119.300 0.325 0.000 2.480 35 C HA 0.390 4.995 4.460 0.241 0.000 0.358 35 C C 0.938 176.039 174.990 0.184 0.000 1.309 35 C CA -0.553 58.597 59.018 0.220 0.000 2.465 35 C CB 1.061 28.911 27.740 0.184 0.000 2.379 35 C HN 1.007 nan 8.230 nan 0.000 0.642 36 N N -0.030 118.728 118.700 0.097 0.000 2.378 36 N HA 0.244 5.129 4.740 0.241 0.000 0.243 36 N C 0.316 175.837 175.510 0.017 0.000 1.137 36 N CA -0.018 53.080 53.050 0.079 0.000 0.862 36 N CB -0.064 38.458 38.487 0.059 0.000 1.116 36 N HN 0.963 nan 8.380 nan 0.000 0.499 37 G N 0.052 108.824 108.800 -0.047 0.000 2.417 37 G HA2 0.227 4.332 3.960 0.241 0.000 0.334 37 G HA3 0.227 4.332 3.960 0.241 0.000 0.334 37 G C 0.681 175.382 174.900 -0.331 0.000 1.150 37 G CA -0.605 44.416 45.100 -0.131 0.000 0.923 37 G HN 0.398 nan 8.290 nan 0.000 0.485 38 R N 0.780 121.146 120.500 -0.223 0.000 2.290 38 R HA 0.361 4.845 4.340 0.241 0.000 0.197 38 R C 1.425 177.647 176.300 -0.130 0.000 0.913 38 R CA 0.637 56.620 56.100 -0.195 0.000 1.040 38 R CB -0.217 30.055 30.300 -0.048 0.000 0.992 38 R HN 1.022 nan 8.270 nan 0.000 0.500 39 G N 2.494 111.234 108.800 -0.101 0.000 2.685 39 G HA2 -0.428 3.677 3.960 0.241 0.000 0.329 39 G HA3 -0.428 3.677 3.960 0.241 0.000 0.329 39 G C 0.194 175.137 174.900 0.071 0.000 1.271 39 G CA 0.727 45.859 45.100 0.054 0.000 1.003 39 G HN 0.464 nan 8.290 nan 0.000 0.549 40 N N 1.905 120.672 118.700 0.111 0.000 2.322 40 N HA 0.220 5.105 4.740 0.241 0.000 0.194 40 N C 0.915 176.463 175.510 0.063 0.000 1.126 40 N CA 1.292 54.382 53.050 0.067 0.000 0.845 40 N CB 0.318 38.836 38.487 0.050 0.000 0.976 40 N HN 0.999 nan 8.380 nan 0.000 0.475 41 T N -3.099 111.512 114.554 0.094 0.000 2.950 41 T HA 0.389 4.884 4.350 0.241 0.000 0.288 41 T C 1.197 175.934 174.700 0.062 0.000 1.035 41 T CA -0.675 61.475 62.100 0.084 0.000 1.028 41 T CB 1.663 70.614 68.868 0.138 0.000 1.109 41 T HN 0.006 nan 8.240 nan 0.000 0.514 42 S N -0.435 115.297 115.700 0.053 0.000 2.528 42 S HA 0.366 4.981 4.470 0.241 0.000 0.219 42 S C 1.042 175.669 174.600 0.045 0.000 0.985 42 S CA -0.147 58.077 58.200 0.039 0.000 0.914 42 S CB -0.290 62.928 63.200 0.029 0.000 0.776 42 S HN 1.184 nan 8.310 nan 0.000 0.526 43 G N 1.340 110.181 108.800 0.069 0.000 2.600 43 G HA2 0.549 4.654 3.960 0.241 0.000 0.303 43 G HA3 0.549 4.654 3.960 0.241 0.000 0.303 43 G C -0.408 174.550 174.900 0.097 0.000 1.253 43 G CA -0.420 44.727 45.100 0.079 0.000 0.974 43 G HN 0.382 nan 8.290 nan 0.000 0.483 44 S N -1.226 114.527 115.700 0.089 0.000 2.608 44 S HA 0.155 4.770 4.470 0.241 0.000 0.261 44 S C 0.984 175.724 174.600 0.234 0.000 1.314 44 S CA -0.011 58.235 58.200 0.075 0.000 0.992 44 S CB 0.626 63.878 63.200 0.086 0.000 0.935 44 S HN 0.671 nan 8.310 nan 0.000 0.564 45 H N 0.629 119.853 119.070 0.257 0.000 2.326 45 H HA -0.054 4.547 4.556 0.074 0.000 0.301 45 H C 1.820 177.313 175.328 0.276 0.000 1.081 45 H CA 1.677 57.958 56.048 0.388 0.000 1.334 45 H CB -0.331 29.726 29.762 0.491 0.000 1.385 45 H HN 0.596 nan 8.280 nan 0.000 0.504 46 I N 0.273 121.040 120.570 0.327 0.000 2.208 46 I HA -0.225 4.089 4.170 0.241 0.000 0.245 46 I C 2.336 178.553 176.117 0.166 0.000 1.097 46 I CA 0.863 62.254 61.300 0.153 0.000 1.363 46 I CB -0.840 37.294 38.000 0.224 0.000 1.051 46 I HN 0.035 nan 8.210 nan 0.000 0.413 47 V N 1.412 121.464 119.914 0.230 0.000 2.343 47 V HA -0.269 3.996 4.120 0.241 0.000 0.247 47 V C 2.422 178.634 176.094 0.196 0.000 1.051 47 V CA 2.135 64.550 62.300 0.192 0.000 1.036 47 V CB -1.024 30.878 31.823 0.132 0.000 0.654 47 V HN 0.426 nan 8.190 nan 0.000 0.451 48 N N -0.015 118.821 118.700 0.227 0.000 2.036 48 N HA -0.228 4.657 4.740 0.241 0.000 0.195 48 N C 1.831 177.453 175.510 0.187 0.000 1.037 48 N CA 2.171 55.355 53.050 0.223 0.000 0.855 48 N CB -0.680 37.998 38.487 0.318 0.000 1.033 48 N HN 0.747 nan 8.380 nan 0.000 0.423 49 H N 0.747 119.850 119.070 0.055 0.000 2.290 49 H HA 0.035 4.736 4.556 0.242 0.000 0.298 49 H C 2.063 177.334 175.328 -0.095 0.000 1.087 49 H CA 1.668 57.617 56.048 -0.164 0.000 1.291 49 H CB -0.484 28.666 29.762 -1.019 0.000 1.369 49 H HN 0.109 nan 8.280 nan 0.000 0.492 50 L N -0.480 120.705 121.223 -0.062 0.000 2.127 50 L HA -0.185 4.300 4.340 0.241 0.000 0.211 50 L C 2.527 179.445 176.870 0.080 0.000 1.089 50 L CA 1.061 55.928 54.840 0.044 0.000 0.757 50 L CB -0.399 41.806 42.059 0.244 0.000 0.899 50 L HN 0.245 nan 8.230 nan 0.000 0.434 51 V N -0.939 119.023 119.914 0.080 0.000 2.302 51 V HA -0.156 4.109 4.120 0.241 0.000 0.243 51 V C 2.685 178.740 176.094 -0.064 0.000 1.036 51 V CA 1.345 63.635 62.300 -0.017 0.000 1.020 51 V CB -0.497 31.327 31.823 0.001 0.000 0.657 51 V HN 0.355 nan 8.190 nan 0.000 0.453 52 R N 0.352 120.821 120.500 -0.052 0.000 2.062 52 R HA -0.023 4.462 4.340 0.241 0.000 0.231 52 R C 2.228 178.477 176.300 -0.084 0.000 1.136 52 R CA 1.692 57.763 56.100 -0.049 0.000 0.948 52 R CB -0.945 29.357 30.300 0.003 0.000 0.845 52 R HN 0.503 nan 8.270 nan 0.000 0.430 53 A N 0.671 123.375 122.820 -0.194 0.000 2.167 53 A HA -0.026 4.439 4.320 0.241 0.000 0.214 53 A C 0.291 177.793 177.584 -0.136 0.000 1.151 53 A CA 0.510 52.429 52.037 -0.198 0.000 0.735 53 A CB -0.068 18.664 19.000 -0.448 0.000 0.802 53 A HN 0.383 nan 8.150 nan 0.000 0.467 54 K N -1.733 118.595 120.400 -0.121 0.000 3.181 54 K HA -0.147 4.318 4.320 0.241 0.000 0.269 54 K C -0.674 175.904 176.600 -0.037 0.000 1.097 54 K CA 0.446 56.689 56.287 -0.073 0.000 0.783 54 K CB -2.809 29.657 32.500 -0.057 0.000 1.267 54 K HN 0.536 nan 8.250 nan 0.000 0.484 55 C N -0.312 118.974 119.300 -0.023 0.000 2.401 55 C HA 0.447 5.052 4.460 0.241 0.000 0.356 55 C C 1.486 176.572 174.990 0.161 0.000 1.192 55 C CA -0.609 58.426 59.018 0.028 0.000 2.028 55 C CB 1.702 29.426 27.740 -0.027 0.000 2.344 55 C HN 0.508 nan 8.230 nan 0.000 0.525 56 K N -0.482 119.993 120.400 0.126 0.000 2.574 56 K HA 0.163 4.627 4.320 0.241 0.000 0.215 56 K C -0.190 176.447 176.600 0.063 0.000 1.485 56 K CA 0.320 56.704 56.287 0.162 0.000 1.006 56 K CB 0.417 33.018 32.500 0.168 0.000 1.254 56 K HN 0.664 nan 8.250 nan 0.000 0.580 57 E N 1.168 121.389 120.200 0.035 0.000 2.183 57 E HA 0.433 4.927 4.350 0.241 0.000 0.271 57 E C -0.910 175.681 176.600 -0.016 0.000 0.919 57 E CA -0.951 55.457 56.400 0.014 0.000 0.781 57 E CB 2.394 32.102 29.700 0.012 0.000 1.140 57 E HN -0.029 nan 8.360 nan 0.000 0.402 58 V N -0.710 119.194 119.914 -0.016 0.000 3.160 58 V HA 0.757 5.022 4.120 0.241 0.000 0.310 58 V C -0.631 175.441 176.094 -0.037 0.000 1.181 58 V CA -0.618 61.647 62.300 -0.059 0.000 1.047 58 V CB 2.189 33.953 31.823 -0.098 0.000 1.068 58 V HN 0.640 nan 8.190 nan 0.000 0.441 59 T N 2.641 117.170 114.554 -0.042 0.000 2.893 59 T HA 0.694 5.189 4.350 0.241 0.000 0.293 59 T C -0.552 174.111 174.700 -0.061 0.000 1.027 59 T CA -0.494 61.586 62.100 -0.034 0.000 0.988 59 T CB 1.552 70.412 68.868 -0.012 0.000 1.043 59 T HN 0.754 nan 8.240 nan 0.000 0.461 60 L N 1.379 122.589 121.223 -0.021 0.000 2.375 60 L HA 0.496 4.981 4.340 0.241 0.000 0.268 60 L C 0.422 177.390 176.870 0.164 0.000 1.058 60 L CA -1.103 53.769 54.840 0.053 0.000 0.803 60 L CB 0.684 42.743 42.059 0.000 0.000 1.212 60 L HN 0.708 nan 8.230 nan 0.000 0.451 61 H N 1.117 120.298 119.070 0.185 0.000 2.707 61 H HA -0.014 4.689 4.556 0.245 0.000 0.359 61 H C 0.944 176.287 175.328 0.024 0.000 1.113 61 H CA 0.371 56.513 56.048 0.156 0.000 1.422 61 H CB 0.985 30.731 29.762 -0.027 0.000 1.443 61 H HN 0.498 nan 8.280 nan 0.000 0.591 62 K N 2.395 122.584 120.400 -0.352 0.000 2.089 62 K HA -0.224 4.240 4.320 0.241 0.000 0.210 62 K C 0.323 176.943 176.600 0.033 0.000 1.048 62 K CA 2.263 58.449 56.287 -0.169 0.000 0.926 62 K CB 0.044 32.376 32.500 -0.281 0.000 0.714 62 K HN 0.688 nan 8.250 nan 0.000 0.448 63 D N 0.055 120.622 120.400 0.278 0.000 2.339 63 D HA 0.093 4.877 4.640 0.241 0.000 0.217 63 D C 0.641 176.987 176.300 0.078 0.000 1.050 63 D CA 0.322 54.414 54.000 0.154 0.000 0.856 63 D CB 0.297 41.153 40.800 0.093 0.000 0.922 63 D HN 0.360 nan 8.370 nan 0.000 0.518 64 G N 1.246 110.110 108.800 0.106 0.000 2.611 64 G HA2 0.164 4.268 3.960 0.241 0.000 0.273 64 G HA3 0.164 4.268 3.960 0.241 0.000 0.273 64 G C -1.306 173.620 174.900 0.042 0.000 1.305 64 G CA -0.724 44.407 45.100 0.051 0.000 1.010 64 G HN -0.042 nan 8.290 nan 0.000 0.509 65 P HA -0.056 nan 4.420 nan 0.000 0.216 65 P C 1.448 178.786 177.300 0.064 0.000 1.153 65 P CA 1.051 64.185 63.100 0.057 0.000 0.858 65 P CB 0.108 31.857 31.700 0.082 0.000 0.789 66 L N -2.379 118.881 121.223 0.063 0.000 2.700 66 L HA 0.324 4.808 4.340 0.241 0.000 0.234 66 L C 1.152 178.050 176.870 0.046 0.000 1.156 66 L CA -0.199 54.680 54.840 0.065 0.000 0.946 66 L CB -0.844 41.260 42.059 0.076 0.000 1.216 66 L HN 0.093 nan 8.230 nan 0.000 0.493 67 G N 1.389 110.213 108.800 0.039 0.000 2.740 67 G HA2 -0.350 3.755 3.960 0.241 0.000 0.250 67 G HA3 -0.350 3.755 3.960 0.241 0.000 0.250 67 G C -0.028 174.881 174.900 0.014 0.000 1.358 67 G CA -0.260 44.854 45.100 0.024 0.000 0.897 67 G HN 0.429 nan 8.290 nan 0.000 0.567 68 E N 0.508 120.699 120.200 -0.015 0.000 1.795 68 E HA 0.412 4.906 4.350 0.241 0.000 0.261 68 E C 0.029 176.620 176.600 -0.015 0.000 1.238 68 E CA 0.360 56.741 56.400 -0.031 0.000 1.001 68 E CB -0.357 29.300 29.700 -0.072 0.000 1.065 68 E HN 0.467 nan 8.360 nan 0.000 0.418 69 T N 3.280 117.833 114.554 -0.002 0.000 2.792 69 T HA 0.260 4.755 4.350 0.241 0.000 0.280 69 T C -0.400 174.298 174.700 -0.003 0.000 0.990 69 T CA -0.702 61.403 62.100 0.007 0.000 0.960 69 T CB 1.425 70.307 68.868 0.024 0.000 0.939 69 T HN 0.116 nan 8.240 nan 0.000 0.439 70 V N 5.058 124.972 119.914 0.001 0.000 2.455 70 V HA 0.203 4.468 4.120 0.241 0.000 0.273 70 V C 0.499 176.603 176.094 0.017 0.000 1.045 70 V CA -0.630 61.673 62.300 0.004 0.000 0.976 70 V CB 0.182 32.009 31.823 0.006 0.000 0.993 70 V HN 0.737 nan 8.190 nan 0.000 0.475 71 L N 6.826 128.058 121.223 0.015 0.000 2.433 71 L HA 0.390 4.874 4.340 0.241 0.000 0.275 71 L C 0.498 177.395 176.870 0.045 0.000 1.128 71 L CA 0.411 55.272 54.840 0.034 0.000 0.875 71 L CB -0.108 41.973 42.059 0.037 0.000 1.171 71 L HN 0.891 nan 8.230 nan 0.000 0.463 72 E N 2.499 122.734 120.200 0.059 0.000 2.412 72 E HA 0.245 4.740 4.350 0.241 0.000 0.279 72 E C -1.375 175.274 176.600 0.081 0.000 0.984 72 E CA -1.067 55.369 56.400 0.059 0.000 0.788 72 E CB 1.517 31.239 29.700 0.038 0.000 1.277 72 E HN 0.420 nan 8.360 nan 0.000 0.455 73 C N 3.102 122.449 119.300 0.078 0.000 2.627 73 C HA 0.153 4.758 4.460 0.241 0.000 0.404 73 C C 1.374 176.426 174.990 0.103 0.000 1.340 73 C CA -0.309 58.769 59.018 0.099 0.000 1.758 73 C CB -1.449 26.342 27.740 0.086 0.000 2.501 73 C HN 0.868 nan 8.230 nan 0.000 0.588 74 Y N 4.691 124.993 120.300 0.003 0.000 2.241 74 Y HA -0.177 4.517 4.550 0.240 0.000 0.286 74 Y C 2.184 178.093 175.900 0.015 0.000 1.166 74 Y CA 2.686 60.786 58.100 0.001 0.000 1.203 74 Y CB -0.175 38.262 38.460 -0.037 0.000 0.977 74 Y HN 0.902 nan 8.280 nan 0.000 0.529 75 N N -0.680 118.099 118.700 0.133 0.000 2.148 75 N HA -0.137 4.747 4.740 0.241 0.000 0.186 75 N C 1.658 177.173 175.510 0.008 0.000 1.031 75 N CA 1.997 55.094 53.050 0.079 0.000 0.848 75 N CB -0.482 38.065 38.487 0.100 0.000 1.005 75 N HN 0.431 nan 8.380 nan 0.000 0.427 76 C N -2.598 116.711 119.300 0.015 0.000 3.491 76 C HA 0.696 5.301 4.460 0.241 0.000 0.298 76 C C 1.513 176.502 174.990 -0.002 0.000 1.424 76 C CA 0.153 59.174 59.018 0.005 0.000 1.772 76 C CB -0.229 27.520 27.740 0.015 0.000 2.447 76 C HN 0.510 nan 8.230 nan 0.000 0.670 77 G N 0.771 109.570 108.800 -0.002 0.000 2.168 77 G HA2 -0.324 3.780 3.960 0.241 0.000 0.263 77 G HA3 -0.324 3.780 3.960 0.241 0.000 0.263 77 G C 0.319 175.229 174.900 0.016 0.000 0.977 77 G CA 0.392 45.491 45.100 -0.002 0.000 0.659 77 G HN 1.329 nan 8.290 nan 0.000 0.533 78 C N 0.809 120.125 119.300 0.027 0.000 2.634 78 C HA 0.543 5.147 4.460 0.241 0.000 0.418 78 C C 1.822 176.840 174.990 0.046 0.000 1.373 78 C CA 0.405 59.444 59.018 0.036 0.000 1.756 78 C CB -0.257 27.508 27.740 0.041 0.000 2.589 78 C HN 0.535 nan 8.230 nan 0.000 0.602 79 R N 2.782 123.308 120.500 0.044 0.000 2.472 79 R HA 0.132 4.617 4.340 0.241 0.000 0.279 79 R C 0.285 176.617 176.300 0.053 0.000 0.953 79 R CA -0.351 55.776 56.100 0.045 0.000 1.088 79 R CB -0.199 30.121 30.300 0.033 0.000 1.197 79 R HN 0.698 nan 8.270 nan 0.000 0.536 80 N N 1.683 120.424 118.700 0.069 0.000 2.423 80 N HA -0.043 4.841 4.740 0.241 0.000 0.275 80 N C 0.999 176.552 175.510 0.071 0.000 1.283 80 N CA 0.240 53.348 53.050 0.097 0.000 0.932 80 N CB 1.125 39.687 38.487 0.125 0.000 1.185 80 N HN -0.115 nan 8.380 nan 0.000 0.483 81 V N 4.462 124.364 119.914 -0.019 0.000 2.759 81 V HA -0.169 4.096 4.120 0.241 0.000 0.256 81 V C 1.449 177.395 176.094 -0.246 0.000 1.080 81 V CA 1.222 63.434 62.300 -0.146 0.000 1.101 81 V CB -0.829 30.882 31.823 -0.188 0.000 0.698 81 V HN 0.561 nan 8.190 nan 0.000 0.477 82 F N -0.532 119.421 119.950 0.005 0.000 2.604 82 F HA 0.021 4.691 4.527 0.238 0.000 0.298 82 F C 1.824 177.660 175.800 0.060 0.000 1.131 82 F CA 0.883 58.882 58.000 -0.002 0.000 1.457 82 F CB -0.084 38.910 39.000 -0.010 0.000 1.095 82 F HN 0.183 nan 8.300 nan 0.000 0.574 83 L N -0.730 120.625 121.223 0.219 0.000 2.537 83 L HA 0.325 4.810 4.340 0.241 0.000 0.224 83 L C 0.490 177.542 176.870 0.304 0.000 1.065 83 L CA 0.646 55.617 54.840 0.218 0.000 0.860 83 L CB -0.022 42.125 42.059 0.147 0.000 1.086 83 L HN -0.175 nan 8.230 nan 0.000 0.482 84 L N 0.436 121.797 121.223 0.230 0.000 2.439 84 L HA 0.546 5.031 4.340 0.241 0.000 0.269 84 L C 0.538 177.552 176.870 0.241 0.000 1.179 84 L CA 0.166 55.159 54.840 0.255 0.000 0.828 84 L CB 0.389 42.527 42.059 0.131 0.000 1.106 84 L HN 0.256 nan 8.230 nan 0.000 0.467 85 G N 1.375 110.307 108.800 0.220 0.000 2.687 85 G HA2 0.609 4.714 3.960 0.241 0.000 0.291 85 G HA3 0.609 4.714 3.960 0.241 0.000 0.291 85 G C -1.751 173.011 174.900 -0.229 0.000 1.420 85 G CA -0.574 44.260 45.100 -0.444 0.000 0.796 85 G HN 0.493 nan 8.290 nan 0.000 0.485 86 F N -0.710 118.943 119.950 -0.494 0.000 2.522 86 F HA 0.860 5.532 4.527 0.242 0.000 0.324 86 F C -0.828 174.871 175.800 -0.167 0.000 1.077 86 F CA -1.532 56.361 58.000 -0.178 0.000 0.944 86 F CB 1.756 40.800 39.000 0.074 0.000 1.175 86 F HN 0.307 nan 8.300 nan 0.000 0.468 87 I N 4.628 125.105 120.570 -0.155 0.000 2.382 87 I HA 0.358 4.672 4.170 0.241 0.000 0.286 87 I C -2.365 173.797 176.117 0.076 0.000 1.002 87 I CA -2.340 58.873 61.300 -0.145 0.000 1.135 87 I CB 1.976 39.969 38.000 -0.010 0.000 1.288 87 I HN 0.414 nan 8.210 nan 0.000 0.448 88 P HA 0.159 nan 4.420 nan 0.000 0.271 88 P C -0.572 176.908 177.300 0.299 0.000 1.218 88 P CA -0.274 62.961 63.100 0.224 0.000 0.780 88 P CB 1.103 32.895 31.700 0.154 0.000 0.901 89 A N 3.501 126.512 122.820 0.319 0.000 2.354 89 A HA 0.258 4.723 4.320 0.241 0.000 0.269 89 A C 0.361 177.980 177.584 0.058 0.000 1.109 89 A CA -0.518 51.626 52.037 0.178 0.000 0.800 89 A CB 0.011 19.069 19.000 0.096 0.000 1.045 89 A HN 0.426 nan 8.150 nan 0.000 0.489 90 K N 1.363 121.761 120.400 -0.003 0.000 2.298 90 K HA 0.401 4.865 4.320 0.241 0.000 0.280 90 K C 0.664 177.247 176.600 -0.028 0.000 1.032 90 K CA 0.698 56.978 56.287 -0.012 0.000 0.958 90 K CB 0.839 33.325 32.500 -0.023 0.000 0.978 90 K HN 1.471 nan 8.250 nan 0.000 0.472 91 A N 2.641 125.451 122.820 -0.018 0.000 2.560 91 A HA -0.219 4.245 4.320 0.241 0.000 0.299 91 A C -0.314 177.255 177.584 -0.025 0.000 1.484 91 A CA 1.444 53.468 52.037 -0.022 0.000 0.749 91 A CB -1.477 17.507 19.000 -0.025 0.000 1.072 91 A HN 0.858 nan 8.150 nan 0.000 0.426 92 D N -1.776 118.613 120.400 -0.018 0.000 2.842 92 D HA 0.439 5.224 4.640 0.241 0.000 0.248 92 D C -0.341 175.956 176.300 -0.006 0.000 1.140 92 D CA 0.424 54.414 54.000 -0.016 0.000 0.728 92 D CB 0.634 41.419 40.800 -0.025 0.000 1.595 92 D HN 0.508 nan 8.370 nan 0.000 0.450 93 S N 0.896 116.588 115.700 -0.014 0.000 2.497 93 S HA 0.519 5.134 4.470 0.241 0.000 0.176 93 S C -0.553 174.044 174.600 -0.004 0.000 1.445 93 S CA -0.616 57.567 58.200 -0.030 0.000 1.092 93 S CB 0.584 63.740 63.200 -0.073 0.000 1.216 93 S HN 0.307 nan 8.310 nan 0.000 0.486 94 V N 2.167 122.113 119.914 0.052 0.000 2.383 94 V HA 0.236 4.500 4.120 0.241 0.000 0.264 94 V C 0.201 176.421 176.094 0.211 0.000 1.001 94 V CA -0.597 61.764 62.300 0.101 0.000 0.828 94 V CB 1.032 32.915 31.823 0.100 0.000 1.069 94 V HN 0.579 nan 8.190 nan 0.000 0.451 95 V N 3.618 123.605 119.914 0.121 0.000 2.963 95 V HA 0.298 4.562 4.120 0.241 0.000 0.306 95 V C 0.223 176.307 176.094 -0.018 0.000 1.077 95 V CA 0.319 62.691 62.300 0.120 0.000 1.124 95 V CB 1.926 33.782 31.823 0.055 0.000 0.987 95 V HN 0.478 nan 8.190 nan 0.000 0.487 96 V N 5.719 125.458 119.914 -0.290 0.000 2.823 96 V HA 0.559 4.823 4.120 0.241 0.000 0.312 96 V C -0.663 175.288 176.094 -0.239 0.000 1.072 96 V CA -0.685 61.292 62.300 -0.537 0.000 0.937 96 V CB 2.069 32.981 31.823 -1.517 0.000 1.013 96 V HN 0.680 nan 8.190 nan 0.000 0.430 97 L N 6.936 128.107 121.223 -0.087 0.000 2.287 97 L HA 0.661 5.145 4.340 0.241 0.000 0.287 97 L C -0.828 176.087 176.870 0.074 0.000 1.022 97 L CA -0.300 54.572 54.840 0.054 0.000 0.814 97 L CB 1.315 43.439 42.059 0.109 0.000 1.217 97 L HN 0.410 nan 8.230 nan 0.000 0.420 98 L N 1.622 122.936 121.223 0.152 0.000 2.409 98 L HA 0.487 4.971 4.340 0.241 0.000 0.262 98 L C -0.489 176.558 176.870 0.294 0.000 0.992 98 L CA -0.684 54.262 54.840 0.177 0.000 0.817 98 L CB 2.568 44.689 42.059 0.104 0.000 1.350 98 L HN 0.588 nan 8.230 nan 0.000 0.411 99 C N 1.176 120.572 119.300 0.159 0.000 2.611 99 C HA -0.007 4.597 4.460 0.241 0.000 0.416 99 C C 2.134 177.093 174.990 -0.052 0.000 1.366 99 C CA 0.057 59.138 59.018 0.106 0.000 1.761 99 C CB 0.000 27.761 27.740 0.034 0.000 2.619 99 C HN 0.894 nan 8.230 nan 0.000 0.606 100 R N 1.072 121.458 120.500 -0.190 0.000 2.096 100 R HA -0.125 4.360 4.340 0.241 0.000 0.240 100 R C 0.395 176.399 176.300 -0.494 0.000 1.139 100 R CA 1.574 57.183 56.100 -0.819 0.000 0.952 100 R CB 0.100 29.950 30.300 -0.751 0.000 0.854 100 R HN 0.754 nan 8.270 nan 0.000 0.436 101 Q N -1.375 118.277 119.800 -0.247 0.000 2.331 101 Q HA 0.239 4.724 4.340 0.241 0.000 0.272 101 Q C -2.214 173.738 176.000 -0.081 0.000 1.062 101 Q CA -1.696 54.013 55.803 -0.158 0.000 0.806 101 Q CB 2.444 31.101 28.738 -0.135 0.000 1.312 101 Q HN 0.156 nan 8.270 nan 0.000 0.431 102 P HA 0.142 nan 4.420 nan 0.000 0.261 102 P C 0.617 177.883 177.300 -0.056 0.000 1.268 102 P CA 0.154 63.217 63.100 -0.062 0.000 0.833 102 P CB 0.282 31.962 31.700 -0.033 0.000 1.231 103 C N 0.094 119.366 119.300 -0.046 0.000 2.446 103 C HA 0.233 4.837 4.460 0.241 0.000 0.279 103 C C 2.375 177.352 174.990 -0.022 0.000 1.366 103 C CA 0.948 59.960 59.018 -0.010 0.000 1.763 103 C CB -1.612 26.140 27.740 0.021 0.000 1.929 103 C HN 0.282 nan 8.230 nan 0.000 0.509 104 A N 0.780 123.541 122.820 -0.098 0.000 2.507 104 A HA 0.380 4.845 4.320 0.241 0.000 0.270 104 A C 0.918 178.421 177.584 -0.135 0.000 1.318 104 A CA 0.184 52.150 52.037 -0.118 0.000 0.924 104 A CB -0.336 18.506 19.000 -0.263 0.000 1.061 104 A HN 0.569 nan 8.150 nan 0.000 0.516 105 S N -1.200 114.441 115.700 -0.098 0.000 2.610 105 S HA 0.289 4.904 4.470 0.241 0.000 0.273 105 S C 0.792 175.380 174.600 -0.020 0.000 1.274 105 S CA -0.072 58.082 58.200 -0.076 0.000 1.023 105 S CB 1.290 64.446 63.200 -0.073 0.000 0.962 105 S HN 0.299 nan 8.310 nan 0.000 0.523 106 Q N 1.951 121.743 119.800 -0.013 0.000 2.364 106 Q HA -0.034 4.450 4.340 0.241 0.000 0.209 106 Q C 1.799 177.806 176.000 0.012 0.000 0.977 106 Q CA 1.765 57.574 55.803 0.010 0.000 0.885 106 Q CB -0.710 28.032 28.738 0.007 0.000 0.941 106 Q HN 0.748 nan 8.270 nan 0.000 0.464 107 S N -1.037 114.663 115.700 0.001 0.000 2.371 107 S HA -0.048 4.567 4.470 0.241 0.000 0.224 107 S C 1.842 176.451 174.600 0.016 0.000 1.029 107 S CA 1.120 59.322 58.200 0.004 0.000 0.978 107 S CB -0.144 63.053 63.200 -0.005 0.000 0.833 107 S HN 0.474 nan 8.310 nan 0.000 0.466 108 S N 1.184 116.895 115.700 0.017 0.000 2.371 108 S HA 0.210 4.824 4.470 0.241 0.000 0.221 108 S C 1.767 176.405 174.600 0.063 0.000 1.036 108 S CA 0.599 58.819 58.200 0.035 0.000 0.965 108 S CB -0.207 63.010 63.200 0.028 0.000 0.845 108 S HN 0.336 nan 8.310 nan 0.000 0.475 109 L N 0.784 122.051 121.223 0.073 0.000 2.179 109 L HA 0.105 4.589 4.340 0.241 0.000 0.208 109 L C 0.942 177.868 176.870 0.092 0.000 1.096 109 L CA 0.742 55.653 54.840 0.118 0.000 0.779 109 L CB -0.386 41.763 42.059 0.150 0.000 0.922 109 L HN 0.253 nan 8.230 nan 0.000 0.443 110 K N -0.491 119.945 120.400 0.060 0.000 3.274 110 K HA -0.270 4.194 4.320 0.241 0.000 0.305 110 K C -0.275 176.347 176.600 0.037 0.000 1.225 110 K CA 0.855 57.167 56.287 0.041 0.000 0.904 110 K CB -1.054 31.467 32.500 0.036 0.000 1.227 110 K HN 0.321 nan 8.250 nan 0.000 0.453 111 D N -1.843 118.587 120.400 0.051 0.000 2.945 111 D HA -0.232 4.552 4.640 0.241 0.000 0.225 111 D C 0.839 177.145 176.300 0.010 0.000 1.158 111 D CA 1.527 55.548 54.000 0.037 0.000 0.805 111 D CB -1.441 39.372 40.800 0.022 0.000 1.098 111 D HN 0.477 nan 8.370 nan 0.000 0.426 112 I N -0.272 120.310 120.570 0.019 0.000 2.193 112 I HA -0.187 4.127 4.170 0.241 0.000 0.240 112 I C 2.023 178.093 176.117 -0.078 0.000 1.084 112 I CA 1.065 62.358 61.300 -0.010 0.000 1.365 112 I CB -0.185 37.827 38.000 0.019 0.000 1.064 112 I HN 0.036 nan 8.210 nan 0.000 0.410 113 N N -1.757 116.873 118.700 -0.117 0.000 2.325 113 N HA 0.082 4.966 4.740 0.241 0.000 0.220 113 N C -0.479 174.615 175.510 -0.694 0.000 1.176 113 N CA 0.193 52.989 53.050 -0.424 0.000 0.861 113 N CB 0.899 39.101 38.487 -0.475 0.000 1.230 113 N HN 0.190 nan 8.380 nan 0.000 0.479 114 W N 1.185 122.486 121.300 0.002 0.000 2.915 114 W HA 0.345 5.150 4.660 0.242 0.000 0.337 114 W C -0.739 175.787 176.519 0.011 0.000 1.102 114 W CA -0.684 56.664 57.345 0.005 0.000 1.224 114 W CB 1.109 30.577 29.460 0.013 0.000 1.416 114 W HN -0.199 nan 8.180 nan 0.000 0.503 115 D N 0.878 121.423 120.400 0.242 0.000 2.411 115 D HA 0.109 4.893 4.640 0.241 0.000 0.225 115 D C 1.391 177.777 176.300 0.144 0.000 1.156 115 D CA 0.196 54.281 54.000 0.142 0.000 0.874 115 D CB 1.127 41.980 40.800 0.089 0.000 1.034 115 D HN 0.335 nan 8.370 nan 0.000 0.502 116 S N 2.008 117.781 115.700 0.122 0.000 2.383 116 S HA -0.258 4.357 4.470 0.241 0.000 0.229 116 S C 1.916 176.575 174.600 0.098 0.000 1.030 116 S CA 1.329 59.591 58.200 0.102 0.000 1.002 116 S CB -0.626 62.606 63.200 0.054 0.000 0.829 116 S HN 0.428 nan 8.310 nan 0.000 0.467 117 S N 0.194 115.937 115.700 0.073 0.000 2.571 117 S HA -0.030 4.584 4.470 0.241 0.000 0.245 117 S C 1.565 176.210 174.600 0.075 0.000 0.976 117 S CA 0.964 59.203 58.200 0.065 0.000 0.954 117 S CB -0.430 62.796 63.200 0.044 0.000 0.756 117 S HN 0.506 nan 8.310 nan 0.000 0.535 118 Q N -0.302 119.546 119.800 0.080 0.000 2.247 118 Q HA 0.364 4.848 4.340 0.241 0.000 0.204 118 Q C -0.402 175.570 176.000 -0.047 0.000 0.872 118 Q CA -0.504 55.310 55.803 0.019 0.000 0.951 118 Q CB -0.010 28.741 28.738 0.020 0.000 1.099 118 Q HN 0.772 nan 8.270 nan 0.000 0.501 119 W N 1.242 122.448 121.300 -0.157 0.000 2.190 119 W HA 0.286 5.092 4.660 0.243 0.000 0.330 119 W C -0.449 175.937 176.519 -0.222 0.000 1.299 119 W CA 0.350 57.569 57.345 -0.209 0.000 1.215 119 W CB 0.556 29.950 29.460 -0.110 0.000 1.147 119 W HN -0.020 nan 8.180 nan 0.000 0.563 120 Q N 5.896 125.058 119.800 -1.063 0.000 2.309 120 Q HA 0.263 4.747 4.340 0.241 0.000 0.273 120 Q C -2.349 172.920 176.000 -1.219 0.000 1.040 120 Q CA -2.147 53.136 55.803 -0.866 0.000 0.834 120 Q CB 2.566 31.004 28.738 -0.501 0.000 1.345 120 Q HN 0.156 nan 8.270 nan 0.000 0.414 121 P HA 0.002 nan 4.420 nan 0.000 0.269 121 P C 0.181 177.312 177.300 -0.283 0.000 1.215 121 P CA 0.165 62.916 63.100 -0.582 0.000 0.780 121 P CB 0.717 32.319 31.700 -0.163 0.000 0.898 122 L N 1.054 122.146 121.223 -0.219 0.000 2.179 122 L HA 0.046 4.531 4.340 0.241 0.000 0.208 122 L C 1.010 177.684 176.870 -0.326 0.000 1.096 122 L CA 1.006 55.725 54.840 -0.203 0.000 0.779 122 L CB -0.267 41.703 42.059 -0.148 0.000 0.922 122 L HN 0.334 nan 8.230 nan 0.000 0.443 123 I N 0.108 120.456 120.570 -0.370 0.000 2.330 123 I HA 0.221 4.536 4.170 0.241 0.000 0.289 123 I C -0.472 175.533 176.117 -0.187 0.000 1.001 123 I CA -0.092 60.959 61.300 -0.416 0.000 1.193 123 I CB 1.327 39.005 38.000 -0.536 0.000 1.345 123 I HN 0.119 nan 8.210 nan 0.000 0.461 124 Q N 3.989 123.704 119.800 -0.141 0.000 2.359 124 Q HA 0.258 4.742 4.340 0.241 0.000 0.274 124 Q C -0.674 175.302 176.000 -0.040 0.000 1.074 124 Q CA -0.767 55.001 55.803 -0.059 0.000 0.810 124 Q CB 2.253 30.972 28.738 -0.032 0.000 1.342 124 Q HN 0.590 nan 8.270 nan 0.000 0.427 125 D N 1.627 122.020 120.400 -0.011 0.000 2.870 125 D HA -0.209 4.576 4.640 0.241 0.000 0.228 125 D C -0.878 175.423 176.300 0.001 0.000 1.147 125 D CA 1.141 55.141 54.000 0.001 0.000 0.757 125 D CB -0.534 40.268 40.800 0.004 0.000 1.091 125 D HN 0.794 nan 8.370 nan 0.000 0.429 126 R N -2.480 118.020 120.500 -0.001 0.000 3.422 126 R HA -0.202 4.282 4.340 0.241 0.000 0.267 126 R C 0.108 176.409 176.300 0.002 0.000 1.074 126 R CA 1.180 57.288 56.100 0.012 0.000 0.718 126 R CB -2.898 27.425 30.300 0.039 0.000 1.157 126 R HN 0.671 nan 8.270 nan 0.000 0.440 127 C N -4.555 114.714 119.300 -0.052 0.000 3.259 127 C HA 0.670 5.275 4.460 0.241 0.000 0.344 127 C C -0.187 174.727 174.990 -0.127 0.000 1.401 127 C CA -1.754 57.245 59.018 -0.031 0.000 1.219 127 C CB 0.909 28.677 27.740 0.046 0.000 1.521 127 C HN 0.110 nan 8.230 nan 0.000 0.455 128 F N 1.599 121.485 119.950 -0.106 0.000 2.410 128 F HA 0.568 5.237 4.527 0.236 0.000 0.334 128 F C 0.884 176.551 175.800 -0.221 0.000 1.134 128 F CA -0.292 57.599 58.000 -0.181 0.000 1.227 128 F CB 0.511 39.394 39.000 -0.195 0.000 1.194 128 F HN 0.480 nan 8.300 nan 0.000 0.571 129 L N 2.188 123.304 121.223 -0.179 0.000 2.490 129 L HA -0.002 4.483 4.340 0.241 0.000 0.274 129 L C 1.369 178.021 176.870 -0.363 0.000 1.201 129 L CA -0.026 54.622 54.840 -0.321 0.000 0.869 129 L CB 0.446 42.149 42.059 -0.594 0.000 1.123 129 L HN 0.784 nan 8.230 nan 0.000 0.484 130 S N 2.394 117.990 115.700 -0.173 0.000 2.402 130 S HA -0.183 4.432 4.470 0.241 0.000 0.233 130 S C 1.440 176.008 174.600 -0.053 0.000 1.030 130 S CA 1.438 59.595 58.200 -0.072 0.000 1.003 130 S CB -0.339 62.874 63.200 0.021 0.000 0.813 130 S HN 0.910 nan 8.310 nan 0.000 0.477 131 W N 1.555 122.817 121.300 -0.064 0.000 2.595 131 W HA 0.220 5.028 4.660 0.246 0.000 0.257 131 W C 1.146 177.614 176.519 -0.084 0.000 1.267 131 W CA -0.071 57.225 57.345 -0.083 0.000 1.300 131 W CB -0.845 28.542 29.460 -0.121 0.000 1.120 131 W HN 0.258 nan 8.180 nan 0.000 0.618 132 L N 1.163 122.020 121.223 -0.611 0.000 2.084 132 L HA 0.024 4.509 4.340 0.241 0.000 0.202 132 L C 0.583 177.325 176.870 -0.213 0.000 1.074 132 L CA 0.935 55.499 54.840 -0.460 0.000 0.757 132 L CB -0.784 40.896 42.059 -0.631 0.000 0.918 132 L HN -0.310 nan 8.230 nan 0.000 0.444 133 V N 0.115 119.910 119.914 -0.199 0.000 2.447 133 V HA 0.236 4.500 4.120 0.241 0.000 0.292 133 V C -0.319 175.736 176.094 -0.066 0.000 1.021 133 V CA -1.222 61.006 62.300 -0.119 0.000 0.850 133 V CB 1.271 32.995 31.823 -0.165 0.000 1.005 133 V HN 0.102 nan 8.190 nan 0.000 0.426 134 K N 3.726 124.105 120.400 -0.035 0.000 2.469 134 K HA 0.345 4.809 4.320 0.241 0.000 0.274 134 K C -0.406 176.187 176.600 -0.011 0.000 0.983 134 K CA 0.037 56.316 56.287 -0.014 0.000 0.974 134 K CB 0.814 33.311 32.500 -0.006 0.000 0.913 134 K HN 0.538 nan 8.250 nan 0.000 0.493 135 I N 4.928 125.496 120.570 -0.005 0.000 2.352 135 I HA 0.116 4.430 4.170 0.241 0.000 0.290 135 I C -1.936 174.176 176.117 -0.009 0.000 1.036 135 I CA -2.240 59.057 61.300 -0.004 0.000 1.336 135 I CB 0.689 38.688 38.000 -0.001 0.000 1.407 135 I HN 0.325 nan 8.210 nan 0.000 0.497 136 P HA -0.006 nan 4.420 nan 0.000 0.265 136 P C -0.232 177.058 177.300 -0.017 0.000 1.187 136 P CA -0.157 62.931 63.100 -0.020 0.000 0.766 136 P CB 0.377 32.065 31.700 -0.021 0.000 0.820 137 S N 1.088 116.777 115.700 -0.019 0.000 2.579 137 S HA 0.021 4.636 4.470 0.241 0.000 0.275 137 S C 1.448 176.040 174.600 -0.012 0.000 1.345 137 S CA -0.181 58.011 58.200 -0.014 0.000 1.031 137 S CB 0.669 63.861 63.200 -0.014 0.000 0.892 137 S HN 0.540 nan 8.310 nan 0.000 0.529 138 E N 1.697 121.893 120.200 -0.007 0.000 2.113 138 E HA -0.344 4.151 4.350 0.241 0.000 0.210 138 E C 2.088 178.686 176.600 -0.004 0.000 1.040 138 E CA 2.678 59.076 56.400 -0.004 0.000 0.847 138 E CB -0.448 29.251 29.700 -0.001 0.000 0.755 138 E HN 0.910 nan 8.360 nan 0.000 0.459 139 Q N -0.568 119.228 119.800 -0.006 0.000 2.331 139 Q HA -0.038 4.447 4.340 0.241 0.000 0.203 139 Q C 2.085 178.078 176.000 -0.012 0.000 0.944 139 Q CA 1.107 56.906 55.803 -0.007 0.000 0.892 139 Q CB -0.107 28.627 28.738 -0.006 0.000 0.983 139 Q HN 0.397 nan 8.270 nan 0.000 0.482 140 E N 1.109 121.297 120.200 -0.021 0.000 2.216 140 E HA -0.117 4.378 4.350 0.241 0.000 0.192 140 E C 1.969 178.554 176.600 -0.024 0.000 0.988 140 E CA 0.507 56.886 56.400 -0.036 0.000 0.834 140 E CB 0.238 29.906 29.700 -0.054 0.000 0.772 140 E HN 0.454 nan 8.360 nan 0.000 0.479 141 Q N -0.115 119.680 119.800 -0.009 0.000 2.245 141 Q HA -0.068 4.416 4.340 0.241 0.000 0.201 141 Q C 2.180 178.193 176.000 0.021 0.000 0.955 141 Q CA 0.541 56.350 55.803 0.010 0.000 0.870 141 Q CB 0.218 28.959 28.738 0.004 0.000 0.945 141 Q HN 0.318 nan 8.270 nan 0.000 0.461 142 L N -0.118 121.112 121.223 0.011 0.000 2.179 142 L HA -0.108 4.377 4.340 0.241 0.000 0.208 142 L C 2.202 179.080 176.870 0.014 0.000 1.096 142 L CA 0.918 55.766 54.840 0.014 0.000 0.779 142 L CB -0.011 42.053 42.059 0.008 0.000 0.922 142 L HN 0.053 nan 8.230 nan 0.000 0.443 143 R N -0.171 120.332 120.500 0.005 0.000 2.189 143 R HA 0.080 4.565 4.340 0.241 0.000 0.218 143 R C 1.028 177.336 176.300 0.012 0.000 1.074 143 R CA 0.425 56.528 56.100 0.004 0.000 0.991 143 R CB -0.198 30.096 30.300 -0.010 0.000 0.883 143 R HN 0.264 nan 8.270 nan 0.000 0.457 144 A N 1.243 124.076 122.820 0.021 0.000 2.267 144 A HA 0.223 4.688 4.320 0.241 0.000 0.271 144 A C -0.130 177.485 177.584 0.052 0.000 1.131 144 A CA -0.414 51.648 52.037 0.041 0.000 0.818 144 A CB 0.263 19.303 19.000 0.068 0.000 1.118 144 A HN 0.186 nan 8.150 nan 0.000 0.501 145 R N 0.777 121.315 120.500 0.064 0.000 2.421 145 R HA 0.047 4.531 4.340 0.241 0.000 0.305 145 R C -0.505 175.832 176.300 0.061 0.000 1.039 145 R CA 0.017 56.149 56.100 0.054 0.000 1.003 145 R CB 0.281 30.612 30.300 0.052 0.000 0.959 145 R HN 0.544 nan 8.270 nan 0.000 0.427 146 Q N 3.694 123.519 119.800 0.042 0.000 2.837 146 Q HA 0.096 4.581 4.340 0.241 0.000 0.235 146 Q C 0.072 176.086 176.000 0.022 0.000 1.348 146 Q CA 0.133 55.961 55.803 0.041 0.000 0.990 146 Q CB -0.011 28.745 28.738 0.029 0.000 1.570 146 Q HN 0.539 nan 8.270 nan 0.000 0.575 147 I N 1.331 121.914 120.570 0.021 0.000 2.499 147 I HA 0.148 4.463 4.170 0.241 0.000 0.296 147 I C 0.503 176.601 176.117 -0.032 0.000 0.992 147 I CA -0.096 61.184 61.300 -0.034 0.000 1.297 147 I CB 1.161 39.103 38.000 -0.096 0.000 1.410 147 I HN 0.367 nan 8.210 nan 0.000 0.507 148 T N 3.251 117.770 114.554 -0.060 0.000 2.923 148 T HA 0.503 4.998 4.350 0.241 0.000 0.281 148 T C 0.988 175.636 174.700 -0.087 0.000 0.995 148 T CA -0.204 61.867 62.100 -0.048 0.000 0.985 148 T CB 1.526 70.370 68.868 -0.039 0.000 1.114 148 T HN 0.639 nan 8.240 nan 0.000 0.548 149 A N -0.260 122.525 122.820 -0.058 0.000 2.019 149 A HA -0.072 4.392 4.320 0.241 0.000 0.219 149 A C 2.320 179.850 177.584 -0.091 0.000 1.164 149 A CA 1.396 53.391 52.037 -0.070 0.000 0.644 149 A CB -0.967 18.015 19.000 -0.031 0.000 0.805 149 A HN 0.881 nan 8.150 nan 0.000 0.449 150 Q N -0.998 118.755 119.800 -0.078 0.000 2.212 150 Q HA -0.102 4.383 4.340 0.241 0.000 0.199 150 Q C 2.211 178.148 176.000 -0.105 0.000 0.950 150 Q CA 1.201 56.958 55.803 -0.078 0.000 0.863 150 Q CB -0.053 28.652 28.738 -0.056 0.000 0.944 150 Q HN 0.779 nan 8.270 nan 0.000 0.465 151 Q N -0.014 119.712 119.800 -0.122 0.000 2.119 151 Q HA -0.142 4.343 4.340 0.241 0.000 0.201 151 Q C 1.918 177.781 176.000 -0.228 0.000 0.972 151 Q CA 0.755 56.467 55.803 -0.152 0.000 0.847 151 Q CB 0.077 28.734 28.738 -0.135 0.000 0.903 151 Q HN 0.330 nan 8.270 nan 0.000 0.433 152 I N 1.541 121.936 120.570 -0.291 0.000 2.091 152 I HA -0.321 3.994 4.170 0.241 0.000 0.239 152 I C 1.731 177.702 176.117 -0.243 0.000 1.061 152 I CA 1.689 62.740 61.300 -0.415 0.000 1.317 152 I CB -1.457 36.249 38.000 -0.490 0.000 1.031 152 I HN 0.323 nan 8.210 nan 0.000 0.401 153 N N 0.276 118.881 118.700 -0.158 0.000 2.149 153 N HA -0.230 4.654 4.740 0.241 0.000 0.188 153 N C 1.925 177.373 175.510 -0.104 0.000 1.019 153 N CA 1.008 53.999 53.050 -0.097 0.000 0.857 153 N CB -0.038 38.407 38.487 -0.070 0.000 0.997 153 N HN 0.390 nan 8.380 nan 0.000 0.426 154 K N 0.889 121.210 120.400 -0.132 0.000 2.076 154 K HA -0.053 4.411 4.320 0.241 0.000 0.204 154 K C 2.010 178.490 176.600 -0.200 0.000 1.051 154 K CA 0.503 56.711 56.287 -0.131 0.000 0.949 154 K CB -0.027 32.405 32.500 -0.114 0.000 0.726 154 K HN 0.029 nan 8.250 nan 0.000 0.443 155 L N 1.920 122.962 121.223 -0.302 0.000 2.083 155 L HA -0.163 4.322 4.340 0.241 0.000 0.209 155 L C 2.116 178.554 176.870 -0.720 0.000 1.083 155 L CA 1.781 56.284 54.840 -0.561 0.000 0.752 155 L CB -0.368 41.314 42.059 -0.629 0.000 0.899 155 L HN 0.173 nan 8.230 nan 0.000 0.433 156 E N -0.340 119.653 120.200 -0.345 0.000 2.077 156 E HA -0.260 4.235 4.350 0.241 0.000 0.193 156 E C 2.180 178.820 176.600 0.065 0.000 0.989 156 E CA 1.571 57.970 56.400 -0.001 0.000 0.800 156 E CB -0.066 29.695 29.700 0.102 0.000 0.746 156 E HN 0.563 nan 8.360 nan 0.000 0.452 157 E N -0.371 119.817 120.200 -0.020 0.000 2.072 157 E HA -0.123 4.372 4.350 0.241 0.000 0.190 157 E C 2.111 178.726 176.600 0.025 0.000 0.982 157 E CA 0.662 57.071 56.400 0.014 0.000 0.803 157 E CB -0.135 29.556 29.700 -0.015 0.000 0.755 157 E HN 0.287 nan 8.360 nan 0.000 0.453 158 L N 0.147 121.340 121.223 -0.049 0.000 2.187 158 L HA -0.187 4.298 4.340 0.241 0.000 0.213 158 L C 1.754 178.694 176.870 0.116 0.000 1.100 158 L CA 0.948 55.772 54.840 -0.028 0.000 0.765 158 L CB -0.086 41.893 42.059 -0.134 0.000 0.904 158 L HN 0.324 nan 8.230 nan 0.000 0.437 159 W N 0.131 121.475 121.300 0.073 0.000 2.480 159 W HA -0.038 4.757 4.660 0.226 0.000 0.299 159 W C 2.410 178.967 176.519 0.063 0.000 1.187 159 W CA 0.495 57.888 57.345 0.080 0.000 1.347 159 W CB -0.695 28.838 29.460 0.123 0.000 1.121 159 W HN 0.035 nan 8.180 nan 0.000 0.533 160 K N 0.628 121.207 120.400 0.298 0.000 2.519 160 K HA -0.130 4.335 4.320 0.241 0.000 0.196 160 K C 1.449 178.121 176.600 0.120 0.000 1.041 160 K CA 0.785 57.177 56.287 0.174 0.000 0.954 160 K CB -0.069 32.509 32.500 0.131 0.000 0.774 160 K HN 0.164 nan 8.250 nan 0.000 0.480 161 E N 0.801 121.075 120.200 0.122 0.000 2.204 161 E HA -0.092 4.402 4.350 0.241 0.000 0.195 161 E C 0.393 177.044 176.600 0.085 0.000 0.990 161 E CA 0.798 57.250 56.400 0.088 0.000 0.821 161 E CB -0.011 29.737 29.700 0.079 0.000 0.750 161 E HN 0.321 nan 8.360 nan 0.000 0.477 162 N N 0.000 118.766 118.700 0.110 0.000 1.763 162 N HA 0.000 4.885 4.740 0.241 0.000 0.220 162 N CA 0.000 53.102 53.050 0.087 0.000 0.885 162 N CB 0.000 38.548 38.487 0.102 0.000 1.341 162 N HN 0.000 nan 8.380 nan 0.000 0.667