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 2wcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAEVMSHVTA HFGKTLEEcR EESGLSVDIL DEFKHFWSDD FDVVHRELGc DATA SEQUENCE AIIcMSNKFS LMDDDVRMHH VNMDEYIKSF PNGQVLAEKM VKLIHNcEKQ DATA SEQUENCE FDTETDDcTR VVKVAAcFKE DSRKEGIAPE VAMVEAVIEK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.661 174.700 -0.064 0.000 1.109 1 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 2 A N 0.227 122.995 122.820 -0.087 0.000 1.930 2 A HA 0.049 4.329 4.320 -0.067 0.000 0.217 2 A C 2.083 179.604 177.584 -0.105 0.000 1.175 2 A CA 2.076 54.029 52.037 -0.141 0.000 0.627 2 A CB -1.038 17.872 19.000 -0.151 0.000 0.815 2 A HN 0.976 nan 8.150 nan 0.000 0.443 3 E N -0.155 120.022 120.200 -0.038 0.000 2.072 3 E HA -0.122 4.188 4.350 -0.067 0.000 0.191 3 E C 1.839 178.509 176.600 0.117 0.000 0.985 3 E CA 1.344 57.768 56.400 0.040 0.000 0.801 3 E CB -0.095 29.643 29.700 0.063 0.000 0.750 3 E HN 0.332 nan 8.360 nan 0.000 0.452 4 V N 1.019 120.953 119.914 0.033 0.000 2.343 4 V HA -0.276 3.804 4.120 -0.067 0.000 0.247 4 V C 2.446 178.523 176.094 -0.028 0.000 1.051 4 V CA 1.898 64.202 62.300 0.007 0.000 1.036 4 V CB -0.454 31.358 31.823 -0.019 0.000 0.654 4 V HN 0.386 nan 8.190 nan 0.000 0.451 5 M N 0.258 119.826 119.600 -0.053 0.000 2.213 5 M HA -0.125 4.314 4.480 -0.067 0.000 0.263 5 M C 2.208 178.461 176.300 -0.078 0.000 1.062 5 M CA 1.708 56.967 55.300 -0.069 0.000 1.105 5 M CB -0.489 32.013 32.600 -0.164 0.000 1.385 5 M HN 0.297 nan 8.290 nan 0.000 0.417 6 S N -0.651 114.995 115.700 -0.090 0.000 2.356 6 S HA -0.171 4.259 4.470 -0.067 0.000 0.223 6 S C 1.719 176.267 174.600 -0.086 0.000 1.032 6 S CA 1.631 59.778 58.200 -0.088 0.000 1.005 6 S CB -0.704 62.429 63.200 -0.111 0.000 0.867 6 S HN 0.622 nan 8.310 nan 0.000 0.449 7 H N 0.642 119.629 119.070 -0.138 0.000 2.353 7 H HA 0.020 4.536 4.556 -0.067 0.000 0.300 7 H C 2.134 177.133 175.328 -0.549 0.000 1.090 7 H CA 1.434 57.363 56.048 -0.198 0.000 1.327 7 H CB -0.506 29.192 29.762 -0.108 0.000 1.383 7 H HN 0.130 nan 8.280 nan 0.000 0.508 8 V N 0.017 119.561 119.914 -0.616 0.000 2.332 8 V HA -0.287 3.792 4.120 -0.067 0.000 0.248 8 V C 2.248 178.334 176.094 -0.012 0.000 1.055 8 V CA 2.339 64.258 62.300 -0.635 0.000 1.038 8 V CB -0.734 30.878 31.823 -0.352 0.000 0.651 8 V HN 0.528 nan 8.190 nan 0.000 0.450 9 T N 0.393 115.031 114.554 0.141 0.000 2.737 9 T HA -0.132 4.178 4.350 -0.067 0.000 0.265 9 T C 2.086 177.009 174.700 0.372 0.000 1.038 9 T CA 1.623 63.966 62.100 0.406 0.000 1.144 9 T CB -0.465 68.717 68.868 0.524 0.000 0.866 9 T HN 0.568 nan 8.240 nan 0.000 0.434 10 A N 1.132 124.082 122.820 0.217 0.000 1.933 10 A HA -0.199 4.081 4.320 -0.067 0.000 0.218 10 A C 2.176 179.906 177.584 0.242 0.000 1.175 10 A CA 1.763 53.913 52.037 0.188 0.000 0.628 10 A CB -0.824 18.215 19.000 0.066 0.000 0.814 10 A HN 0.678 nan 8.150 nan 0.000 0.444 11 H N -2.233 116.969 119.070 0.219 0.000 2.343 11 H HA -0.070 4.456 4.556 -0.050 0.000 0.303 11 H C 1.959 177.485 175.328 0.330 0.000 1.068 11 H CA 1.634 57.875 56.048 0.320 0.000 1.359 11 H CB -0.303 29.755 29.762 0.494 0.000 1.402 11 H HN 0.444 nan 8.280 nan 0.000 0.515 12 F N 1.586 121.657 119.950 0.201 0.000 2.161 12 F HA -0.057 4.450 4.527 -0.034 0.000 0.300 12 F C 2.525 178.298 175.800 -0.045 0.000 1.089 12 F CA 1.701 59.795 58.000 0.157 0.000 1.282 12 F CB -0.694 38.394 39.000 0.146 0.000 1.010 12 F HN 0.184 nan 8.300 nan 0.000 0.485 13 G N -0.045 108.749 108.800 -0.009 0.000 2.509 13 G HA2 -0.234 3.686 3.960 -0.067 0.000 0.218 13 G HA3 -0.234 3.686 3.960 -0.067 0.000 0.218 13 G C 1.688 176.501 174.900 -0.145 0.000 1.124 13 G CA 0.533 45.536 45.100 -0.163 0.000 0.776 13 G HN 0.352 nan 8.290 nan 0.000 0.547 14 K N 0.311 120.656 120.400 -0.091 0.000 2.209 14 K HA -0.094 4.186 4.320 -0.067 0.000 0.204 14 K C 2.609 179.120 176.600 -0.148 0.000 1.048 14 K CA 1.546 57.784 56.287 -0.080 0.000 0.940 14 K CB -0.173 32.290 32.500 -0.062 0.000 0.729 14 K HN 0.478 nan 8.250 nan 0.000 0.451 15 T N -0.721 113.676 114.554 -0.261 0.000 3.148 15 T HA 0.014 4.324 4.350 -0.067 0.000 0.253 15 T C 1.643 176.151 174.700 -0.321 0.000 1.134 15 T CA 0.041 61.940 62.100 -0.335 0.000 1.051 15 T CB -0.032 68.523 68.868 -0.522 0.000 0.959 15 T HN 0.010 nan 8.240 nan 0.000 0.525 16 L N 1.589 122.636 121.223 -0.294 0.000 2.012 16 L HA -0.036 4.264 4.340 -0.067 0.000 0.210 16 L C 2.436 179.238 176.870 -0.113 0.000 1.073 16 L CA 1.890 56.613 54.840 -0.194 0.000 0.748 16 L CB -0.672 41.342 42.059 -0.074 0.000 0.891 16 L HN 0.110 nan 8.230 nan 0.000 0.431 17 E N 0.115 120.260 120.200 -0.090 0.000 2.106 17 E HA -0.232 4.077 4.350 -0.067 0.000 0.192 17 E C 1.988 178.545 176.600 -0.072 0.000 0.984 17 E CA 1.344 57.707 56.400 -0.061 0.000 0.806 17 E CB -0.180 29.493 29.700 -0.045 0.000 0.750 17 E HN 0.828 nan 8.360 nan 0.000 0.458 18 E N -0.565 119.575 120.200 -0.100 0.000 2.427 18 E HA -0.076 4.234 4.350 -0.067 0.000 0.196 18 E C 1.408 177.945 176.600 -0.105 0.000 1.028 18 E CA 0.584 56.924 56.400 -0.101 0.000 0.864 18 E CB -0.100 29.529 29.700 -0.120 0.000 0.813 18 E HN 0.064 nan 8.360 nan 0.000 0.514 19 c N 0.717 119.249 118.600 -0.114 0.000 2.926 19 c HA 0.319 4.849 4.570 -0.067 0.000 0.272 19 c C 2.270 176.324 174.090 -0.060 0.000 1.249 19 c CA -0.464 55.804 56.329 -0.102 0.000 1.691 19 c CB -0.725 41.700 42.510 -0.143 0.000 1.983 19 c HN 0.414 nan 8.230 nan 0.000 0.615 20 R N 1.278 121.749 120.500 -0.048 0.000 2.073 20 R HA -0.169 4.131 4.340 -0.067 0.000 0.234 20 R C 2.078 178.365 176.300 -0.021 0.000 1.134 20 R CA 1.495 57.580 56.100 -0.025 0.000 0.952 20 R CB -0.286 30.002 30.300 -0.020 0.000 0.850 20 R HN 0.613 nan 8.270 nan 0.000 0.433 21 E N 1.127 121.311 120.200 -0.027 0.000 2.077 21 E HA -0.215 4.095 4.350 -0.067 0.000 0.193 21 E C 1.885 178.473 176.600 -0.019 0.000 0.989 21 E CA 1.575 57.962 56.400 -0.021 0.000 0.800 21 E CB 0.141 29.826 29.700 -0.024 0.000 0.746 21 E HN 0.484 nan 8.360 nan 0.000 0.452 22 E N -0.154 120.030 120.200 -0.025 0.000 2.285 22 E HA -0.092 4.217 4.350 -0.067 0.000 0.194 22 E C 1.816 178.409 176.600 -0.012 0.000 0.997 22 E CA 1.186 57.574 56.400 -0.021 0.000 0.845 22 E CB 0.073 29.755 29.700 -0.030 0.000 0.782 22 E HN 0.189 nan 8.360 nan 0.000 0.491 23 S N -0.253 115.441 115.700 -0.010 0.000 2.524 23 S HA 0.264 4.694 4.470 -0.067 0.000 0.216 23 S C 1.733 176.341 174.600 0.013 0.000 0.987 23 S CA 0.245 58.449 58.200 0.005 0.000 0.909 23 S CB 0.247 63.454 63.200 0.011 0.000 0.781 23 S HN 0.546 nan 8.310 nan 0.000 0.521 24 G N 0.913 109.716 108.800 0.005 0.000 2.155 24 G HA2 -0.249 3.671 3.960 -0.067 0.000 0.257 24 G HA3 -0.249 3.671 3.960 -0.067 0.000 0.257 24 G C -0.090 174.813 174.900 0.004 0.000 0.983 24 G CA 0.341 45.445 45.100 0.006 0.000 0.676 24 G HN 0.672 nan 8.290 nan 0.000 0.528 25 L N 2.889 124.117 121.223 0.008 0.000 2.404 25 L HA 0.566 4.866 4.340 -0.067 0.000 0.277 25 L C 0.971 177.839 176.870 -0.003 0.000 1.184 25 L CA -0.290 54.556 54.840 0.009 0.000 1.013 25 L CB -0.148 41.936 42.059 0.042 0.000 1.318 25 L HN 0.213 nan 8.230 nan 0.000 0.435 26 S N 2.202 117.891 115.700 -0.018 0.000 2.554 26 S HA -0.043 4.387 4.470 -0.067 0.000 0.290 26 S C 1.639 176.231 174.600 -0.014 0.000 1.309 26 S CA -0.254 57.935 58.200 -0.019 0.000 1.047 26 S CB 0.939 64.121 63.200 -0.029 0.000 0.828 26 S HN 0.465 nan 8.310 nan 0.000 0.509 27 V N 1.652 121.559 119.914 -0.011 0.000 2.490 27 V HA -0.155 3.924 4.120 -0.067 0.000 0.250 27 V C 1.769 177.855 176.094 -0.013 0.000 1.061 27 V CA 1.730 64.024 62.300 -0.011 0.000 1.064 27 V CB -0.519 31.296 31.823 -0.013 0.000 0.670 27 V HN 0.754 nan 8.190 nan 0.000 0.461 28 D N -0.460 119.932 120.400 -0.014 0.000 2.348 28 D HA 0.028 4.628 4.640 -0.067 0.000 0.216 28 D C 1.928 178.226 176.300 -0.003 0.000 0.970 28 D CA 0.813 54.807 54.000 -0.009 0.000 0.889 28 D CB 0.270 41.065 40.800 -0.008 0.000 0.912 28 D HN 0.427 nan 8.370 nan 0.000 0.524 29 I N -0.341 120.214 120.570 -0.025 0.000 2.429 29 I HA -0.048 4.082 4.170 -0.067 0.000 0.247 29 I C 0.376 176.569 176.117 0.127 0.000 1.099 29 I CA 0.393 61.667 61.300 -0.043 0.000 1.422 29 I CB 0.508 38.368 38.000 -0.232 0.000 1.112 29 I HN -0.108 nan 8.210 nan 0.000 0.430 30 L N 0.272 121.533 121.223 0.064 0.000 2.541 30 L HA 0.264 4.564 4.340 -0.067 0.000 0.266 30 L C -0.035 176.829 176.870 -0.009 0.000 0.966 30 L CA -0.071 54.778 54.840 0.016 0.000 0.871 30 L CB 1.201 43.262 42.059 0.003 0.000 1.232 30 L HN -0.101 nan 8.230 nan 0.000 0.408 31 D N 1.976 122.347 120.400 -0.049 0.000 2.146 31 D HA 0.022 4.621 4.640 -0.067 0.000 0.209 31 D C -0.315 175.980 176.300 -0.009 0.000 0.973 31 D CA 1.080 55.056 54.000 -0.039 0.000 0.860 31 D CB 0.775 41.530 40.800 -0.075 0.000 1.015 31 D HN 0.535 nan 8.370 nan 0.000 0.465 32 E N -0.106 120.089 120.200 -0.009 0.000 2.199 32 E HA 0.080 4.389 4.350 -0.067 0.000 0.269 32 E C 0.248 176.903 176.600 0.092 0.000 0.899 32 E CA -0.760 55.672 56.400 0.054 0.000 0.772 32 E CB 1.632 31.360 29.700 0.047 0.000 1.155 32 E HN 0.026 nan 8.360 nan 0.000 0.408 33 F N 3.688 123.647 119.950 0.015 0.000 2.192 33 F HA -0.243 4.249 4.527 -0.057 0.000 0.301 33 F C 2.221 178.079 175.800 0.097 0.000 1.079 33 F CA 1.945 59.967 58.000 0.037 0.000 1.303 33 F CB 0.106 39.136 39.000 0.050 0.000 1.024 33 F HN 0.450 nan 8.300 nan 0.000 0.494 34 K N -1.067 119.440 120.400 0.178 0.000 2.152 34 K HA -0.313 3.967 4.320 -0.067 0.000 0.206 34 K C 1.835 178.514 176.600 0.132 0.000 1.048 34 K CA 2.096 58.498 56.287 0.192 0.000 0.933 34 K CB -1.095 31.517 32.500 0.187 0.000 0.721 34 K HN 0.383 nan 8.250 nan 0.000 0.447 35 H N 0.233 119.243 119.070 -0.101 0.000 2.521 35 H HA -0.079 4.436 4.556 -0.069 0.000 0.286 35 H C 1.498 176.602 175.328 -0.375 0.000 1.034 35 H CA 0.937 56.873 56.048 -0.186 0.000 1.278 35 H CB -0.302 29.304 29.762 -0.261 0.000 1.386 35 H HN 0.365 nan 8.280 nan 0.000 0.567 36 F N -0.292 119.224 119.950 -0.722 0.000 2.111 36 F HA -0.310 4.178 4.527 -0.065 0.000 0.300 36 F C 1.233 176.741 175.800 -0.485 0.000 1.088 36 F CA 1.919 59.440 58.000 -0.799 0.000 1.243 36 F CB -0.547 37.797 39.000 -1.094 0.000 0.996 36 F HN 0.214 nan 8.300 nan 0.000 0.483 37 W N 0.532 121.779 121.300 -0.089 0.000 3.077 37 W HA 0.153 4.772 4.660 -0.069 0.000 0.245 37 W C 1.457 177.880 176.519 -0.160 0.000 1.316 37 W CA 0.383 57.671 57.345 -0.095 0.000 1.537 37 W CB -0.559 28.924 29.460 0.038 0.000 1.131 37 W HN -0.105 nan 8.180 nan 0.000 0.695 38 S N 0.999 116.645 115.700 -0.089 0.000 2.564 38 S HA -0.042 4.388 4.470 -0.067 0.000 0.278 38 S C 1.210 175.762 174.600 -0.079 0.000 1.333 38 S CA -0.385 57.751 58.200 -0.108 0.000 1.048 38 S CB 0.790 63.797 63.200 -0.322 0.000 0.900 38 S HN 0.069 nan 8.310 nan 0.000 0.505 39 D N 2.219 122.608 120.400 -0.018 0.000 2.265 39 D HA -0.066 4.533 4.640 -0.067 0.000 0.208 39 D C 0.575 176.861 176.300 -0.024 0.000 0.977 39 D CA 1.121 55.111 54.000 -0.018 0.000 0.871 39 D CB -0.025 40.777 40.800 0.004 0.000 0.925 39 D HN 0.638 nan 8.370 nan 0.000 0.485 40 D N -0.891 119.507 120.400 -0.002 0.000 2.368 40 D HA 0.014 4.614 4.640 -0.067 0.000 0.218 40 D C -0.277 176.067 176.300 0.073 0.000 1.112 40 D CA -0.232 53.795 54.000 0.045 0.000 0.834 40 D CB 0.415 41.290 40.800 0.124 0.000 0.953 40 D HN 0.105 nan 8.370 nan 0.000 0.505 41 F N 2.178 121.993 119.950 -0.226 0.000 2.426 41 F HA 0.236 4.726 4.527 -0.063 0.000 0.348 41 F C -0.409 175.262 175.800 -0.214 0.000 1.124 41 F CA -1.008 56.848 58.000 -0.240 0.000 1.008 41 F CB 1.083 39.759 39.000 -0.540 0.000 1.139 41 F HN -0.314 nan 8.300 nan 0.000 0.452 42 D N 5.811 125.723 120.400 -0.814 0.000 2.280 42 D HA 0.190 4.789 4.640 -0.067 0.000 0.243 42 D C -0.461 175.215 176.300 -1.041 0.000 1.129 42 D CA -0.008 53.564 54.000 -0.715 0.000 0.848 42 D CB 2.282 42.825 40.800 -0.428 0.000 1.107 42 D HN 0.221 nan 8.370 nan 0.000 0.471 43 V N 3.719 123.242 119.914 -0.653 0.000 2.313 43 V HA 0.049 4.129 4.120 -0.067 0.000 0.252 43 V C 1.308 177.251 176.094 -0.252 0.000 1.112 43 V CA -0.017 62.052 62.300 -0.385 0.000 0.984 43 V CB 0.488 32.170 31.823 -0.234 0.000 1.157 43 V HN 0.546 nan 8.190 nan 0.000 0.493 44 V N 0.689 120.457 119.914 -0.244 0.000 3.309 44 V HA 0.348 4.427 4.120 -0.067 0.000 0.268 44 V C 0.527 176.490 176.094 -0.218 0.000 1.631 44 V CA -0.112 62.035 62.300 -0.256 0.000 1.018 44 V CB -0.516 31.090 31.823 -0.361 0.000 0.841 44 V HN 0.670 nan 8.190 nan 0.000 0.418 45 H N 1.519 120.559 119.070 -0.051 0.000 2.683 45 H HA 0.496 5.013 4.556 -0.064 0.000 0.339 45 H C 1.443 176.779 175.328 0.014 0.000 1.081 45 H CA 0.608 56.652 56.048 -0.007 0.000 1.432 45 H CB 1.375 31.157 29.762 0.033 0.000 1.462 45 H HN 0.207 nan 8.280 nan 0.000 0.557 46 R N 2.364 122.928 120.500 0.107 0.000 2.103 46 R HA -0.221 4.079 4.340 -0.067 0.000 0.242 46 R C 1.002 177.361 176.300 0.098 0.000 1.142 46 R CA 1.938 58.083 56.100 0.074 0.000 0.960 46 R CB 0.091 30.418 30.300 0.046 0.000 0.858 46 R HN 0.731 nan 8.270 nan 0.000 0.439 47 E N 0.505 120.779 120.200 0.123 0.000 2.130 47 E HA -0.235 4.075 4.350 -0.067 0.000 0.196 47 E C 1.778 178.447 176.600 0.114 0.000 0.998 47 E CA 1.502 57.961 56.400 0.097 0.000 0.806 47 E CB -0.229 29.515 29.700 0.073 0.000 0.738 47 E HN 0.278 nan 8.360 nan 0.000 0.459 48 L N -0.021 121.305 121.223 0.171 0.000 2.156 48 L HA 0.107 4.407 4.340 -0.067 0.000 0.208 48 L C 2.058 179.035 176.870 0.177 0.000 1.095 48 L CA 1.983 56.947 54.840 0.206 0.000 0.770 48 L CB -0.779 41.464 42.059 0.306 0.000 0.914 48 L HN 0.116 nan 8.230 nan 0.000 0.439 49 G N -0.813 108.068 108.800 0.136 0.000 2.446 49 G HA2 -0.292 3.628 3.960 -0.067 0.000 0.217 49 G HA3 -0.292 3.628 3.960 -0.067 0.000 0.217 49 G C 1.576 176.523 174.900 0.079 0.000 1.168 49 G CA 1.071 46.228 45.100 0.097 0.000 0.771 49 G HN 0.525 nan 8.290 nan 0.000 0.551 50 c N 0.819 119.459 118.600 0.066 0.000 2.429 50 c HA 0.144 4.674 4.570 -0.067 0.000 0.277 50 c C 3.550 177.663 174.090 0.038 0.000 1.262 50 c CA 0.911 57.267 56.329 0.044 0.000 1.733 50 c CB -0.957 41.574 42.510 0.036 0.000 2.010 50 c HN 0.581 nan 8.230 nan 0.000 0.483 51 A N 0.273 123.127 122.820 0.056 0.000 1.902 51 A HA -0.121 4.159 4.320 -0.067 0.000 0.217 51 A C 1.986 179.585 177.584 0.025 0.000 1.181 51 A CA 1.572 53.628 52.037 0.032 0.000 0.623 51 A CB -0.594 18.442 19.000 0.061 0.000 0.818 51 A HN 0.605 nan 8.150 nan 0.000 0.443 52 I N -0.360 120.271 120.570 0.101 0.000 2.361 52 I HA -0.257 3.873 4.170 -0.067 0.000 0.251 52 I C 2.227 178.412 176.117 0.113 0.000 1.133 52 I CA 1.058 62.450 61.300 0.155 0.000 1.413 52 I CB -0.286 37.837 38.000 0.206 0.000 1.073 52 I HN 0.331 nan 8.210 nan 0.000 0.424 53 I N -0.036 120.572 120.570 0.064 0.000 2.113 53 I HA -0.396 3.734 4.170 -0.067 0.000 0.238 53 I C 2.881 178.995 176.117 -0.004 0.000 1.070 53 I CA 1.418 62.740 61.300 0.038 0.000 1.332 53 I CB -0.531 37.485 38.000 0.028 0.000 1.044 53 I HN 0.438 nan 8.210 nan 0.000 0.402 54 c N 1.303 119.881 118.600 -0.037 0.000 2.398 54 c HA -0.244 4.286 4.570 -0.067 0.000 0.276 54 c C 2.949 176.937 174.090 -0.170 0.000 1.222 54 c CA 1.408 57.681 56.329 -0.092 0.000 1.746 54 c CB -0.786 41.668 42.510 -0.093 0.000 2.039 54 c HN 0.421 nan 8.230 nan 0.000 0.470 55 M N 0.524 119.995 119.600 -0.216 0.000 2.086 55 M HA -0.127 4.312 4.480 -0.067 0.000 0.261 55 M C 2.475 178.623 176.300 -0.253 0.000 1.067 55 M CA 2.240 57.281 55.300 -0.431 0.000 1.116 55 M CB -0.542 31.602 32.600 -0.760 0.000 1.348 55 M HN 0.385 nan 8.290 nan 0.000 0.407 56 S N 0.560 116.294 115.700 0.056 0.000 2.382 56 S HA -0.093 4.336 4.470 -0.067 0.000 0.228 56 S C 1.615 176.238 174.600 0.039 0.000 1.027 56 S CA 1.144 59.470 58.200 0.211 0.000 0.991 56 S CB -0.460 62.846 63.200 0.177 0.000 0.823 56 S HN 0.434 nan 8.310 nan 0.000 0.469 57 N N 1.195 119.868 118.700 -0.045 0.000 2.309 57 N HA -0.002 4.698 4.740 -0.067 0.000 0.182 57 N C 1.459 176.884 175.510 -0.142 0.000 1.018 57 N CA 0.644 53.656 53.050 -0.064 0.000 0.876 57 N CB -0.150 38.303 38.487 -0.058 0.000 0.972 57 N HN 0.256 nan 8.380 nan 0.000 0.434 58 K N 0.289 120.516 120.400 -0.289 0.000 2.103 58 K HA -0.072 4.208 4.320 -0.067 0.000 0.207 58 K C 1.003 177.330 176.600 -0.456 0.000 1.048 58 K CA 0.942 56.939 56.287 -0.483 0.000 0.930 58 K CB -0.445 31.568 32.500 -0.813 0.000 0.716 58 K HN 0.251 nan 8.250 nan 0.000 0.444 59 F N 0.811 120.705 119.950 -0.093 0.000 2.639 59 F HA 0.192 4.684 4.527 -0.058 0.000 0.302 59 F C 0.372 176.097 175.800 -0.124 0.000 1.097 59 F CA -0.631 57.300 58.000 -0.115 0.000 1.294 59 F CB -0.242 38.627 39.000 -0.218 0.000 1.027 59 F HN -0.180 nan 8.300 nan 0.000 0.550 60 S N 0.558 116.271 115.700 0.022 0.000 3.641 60 S HA -0.215 4.214 4.470 -0.067 0.000 0.346 60 S C 1.124 175.698 174.600 -0.044 0.000 1.074 60 S CA 0.468 58.647 58.200 -0.035 0.000 1.026 60 S CB -1.929 61.217 63.200 -0.089 0.000 0.908 60 S HN 0.448 nan 8.310 nan 0.000 0.479 61 L N -1.033 120.207 121.223 0.028 0.000 2.558 61 L HA 0.217 4.517 4.340 -0.067 0.000 0.225 61 L C 1.043 177.971 176.870 0.097 0.000 1.128 61 L CA 0.572 55.435 54.840 0.038 0.000 0.868 61 L CB -0.081 41.987 42.059 0.015 0.000 1.006 61 L HN 0.406 nan 8.230 nan 0.000 0.454 62 M N -0.651 119.009 119.600 0.100 0.000 2.598 62 M HA 0.310 4.750 4.480 -0.067 0.000 0.317 62 M C -0.681 175.715 176.300 0.161 0.000 1.179 62 M CA -0.361 55.012 55.300 0.120 0.000 0.936 62 M CB 2.239 34.886 32.600 0.079 0.000 1.713 62 M HN -0.171 nan 8.290 nan 0.000 0.460 63 D N 0.502 121.002 120.400 0.166 0.000 2.529 63 D HA 0.187 4.787 4.640 -0.067 0.000 0.273 63 D C -0.010 176.347 176.300 0.094 0.000 1.197 63 D CA -0.103 53.993 54.000 0.160 0.000 1.070 63 D CB 1.110 41.969 40.800 0.099 0.000 1.134 63 D HN 0.514 nan 8.370 nan 0.000 0.590 64 D N -0.902 119.544 120.400 0.075 0.000 2.348 64 D HA -0.095 4.504 4.640 -0.067 0.000 0.216 64 D C 0.581 176.906 176.300 0.042 0.000 0.970 64 D CA 0.648 54.678 54.000 0.051 0.000 0.889 64 D CB 0.112 40.938 40.800 0.042 0.000 0.912 64 D HN 0.322 nan 8.370 nan 0.000 0.524 65 D N -0.483 119.944 120.400 0.044 0.000 2.319 65 D HA -0.049 4.551 4.640 -0.067 0.000 0.230 65 D C 0.541 176.869 176.300 0.048 0.000 1.094 65 D CA -0.110 53.914 54.000 0.041 0.000 0.856 65 D CB -0.193 40.630 40.800 0.038 0.000 0.915 65 D HN -0.047 nan 8.370 nan 0.000 0.517 66 V N -1.100 118.845 119.914 0.052 0.000 5.325 66 V HA -0.329 3.751 4.120 -0.067 0.000 0.291 66 V C 0.304 176.434 176.094 0.060 0.000 0.541 66 V CA 1.103 63.434 62.300 0.052 0.000 0.687 66 V CB -2.529 29.319 31.823 0.042 0.000 0.491 66 V HN 0.398 nan 8.190 nan 0.000 1.145 67 R N -0.597 119.947 120.500 0.073 0.000 2.888 67 R HA 0.748 5.048 4.340 -0.067 0.000 0.266 67 R C 0.114 176.474 176.300 0.100 0.000 1.020 67 R CA -0.986 55.164 56.100 0.084 0.000 0.963 67 R CB 1.544 31.903 30.300 0.098 0.000 1.197 67 R HN 0.427 nan 8.270 nan 0.000 0.481 68 M N 2.520 122.171 119.600 0.085 0.000 2.261 68 M HA -0.046 4.394 4.480 -0.067 0.000 0.350 68 M C -0.506 175.907 176.300 0.187 0.000 1.343 68 M CA 0.542 55.889 55.300 0.079 0.000 1.003 68 M CB 0.378 32.956 32.600 -0.037 0.000 1.848 68 M HN 0.525 nan 8.290 nan 0.000 0.456 69 H N 5.565 124.694 119.070 0.097 0.000 2.934 69 H HA 0.100 4.617 4.556 -0.066 0.000 0.273 69 H C 0.464 175.888 175.328 0.160 0.000 1.121 69 H CA 0.542 56.672 56.048 0.137 0.000 1.451 69 H CB 0.202 30.013 29.762 0.081 0.000 1.469 69 H HN 0.864 nan 8.280 nan 0.000 0.476 70 H N 3.010 122.091 119.070 0.019 0.000 2.326 70 H HA -0.122 4.394 4.556 -0.067 0.000 0.301 70 H C 1.948 177.347 175.328 0.118 0.000 1.081 70 H CA 1.407 57.481 56.048 0.044 0.000 1.334 70 H CB 0.641 30.381 29.762 -0.036 0.000 1.385 70 H HN 0.369 nan 8.280 nan 0.000 0.504 71 V N 1.732 121.836 119.914 0.316 0.000 2.295 71 V HA -0.239 3.841 4.120 -0.067 0.000 0.246 71 V C 1.945 178.197 176.094 0.264 0.000 1.049 71 V CA 1.702 64.163 62.300 0.268 0.000 1.024 71 V CB -0.367 31.603 31.823 0.245 0.000 0.648 71 V HN 0.457 nan 8.190 nan 0.000 0.447 72 N N -0.385 118.536 118.700 0.368 0.000 2.244 72 N HA -0.142 4.558 4.740 -0.067 0.000 0.183 72 N C 1.649 177.235 175.510 0.128 0.000 1.016 72 N CA 1.463 54.558 53.050 0.075 0.000 0.866 72 N CB -0.419 37.907 38.487 -0.270 0.000 0.980 72 N HN 0.441 nan 8.380 nan 0.000 0.430 73 M N 0.992 120.690 119.600 0.163 0.000 2.132 73 M HA -0.090 4.349 4.480 -0.067 0.000 0.263 73 M C 1.555 177.947 176.300 0.153 0.000 1.065 73 M CA 1.525 56.910 55.300 0.141 0.000 1.122 73 M CB -0.503 32.133 32.600 0.060 0.000 1.365 73 M HN 0.023 nan 8.290 nan 0.000 0.411 74 D N -0.404 120.068 120.400 0.119 0.000 2.104 74 D HA -0.216 4.383 4.640 -0.067 0.000 0.194 74 D C 1.742 178.096 176.300 0.089 0.000 0.994 74 D CA 1.959 56.014 54.000 0.091 0.000 0.830 74 D CB -0.053 40.796 40.800 0.081 0.000 0.959 74 D HN 0.615 nan 8.370 nan 0.000 0.452 75 E N -1.387 118.871 120.200 0.096 0.000 2.106 75 E HA -0.187 4.122 4.350 -0.067 0.000 0.192 75 E C 1.780 178.429 176.600 0.082 0.000 0.984 75 E CA 0.673 57.111 56.400 0.063 0.000 0.806 75 E CB -0.213 29.519 29.700 0.054 0.000 0.750 75 E HN 0.451 nan 8.360 nan 0.000 0.458 76 Y N 1.304 121.603 120.300 -0.002 0.000 2.145 76 Y HA -0.198 4.311 4.550 -0.069 0.000 0.286 76 Y C 1.891 177.859 175.900 0.114 0.000 1.145 76 Y CA 1.416 59.520 58.100 0.007 0.000 1.148 76 Y CB -0.195 38.289 38.460 0.040 0.000 0.981 76 Y HN -0.054 nan 8.280 nan 0.000 0.507 77 I N 0.170 120.802 120.570 0.105 0.000 2.226 77 I HA -0.322 3.808 4.170 -0.067 0.000 0.245 77 I C 2.124 178.281 176.117 0.067 0.000 1.100 77 I CA 1.644 62.990 61.300 0.075 0.000 1.374 77 I CB -0.434 37.609 38.000 0.072 0.000 1.057 77 I HN 0.107 nan 8.210 nan 0.000 0.413 78 K N 0.643 121.046 120.400 0.006 0.000 2.442 78 K HA -0.098 4.181 4.320 -0.067 0.000 0.198 78 K C 1.977 178.497 176.600 -0.133 0.000 1.044 78 K CA 1.361 57.625 56.287 -0.038 0.000 0.948 78 K CB -0.142 32.341 32.500 -0.028 0.000 0.762 78 K HN 0.389 nan 8.250 nan 0.000 0.472 79 S N -0.099 115.444 115.700 -0.262 0.000 2.603 79 S HA 0.056 4.486 4.470 -0.067 0.000 0.220 79 S C 0.306 174.429 174.600 -0.794 0.000 0.967 79 S CA -0.260 57.622 58.200 -0.529 0.000 0.920 79 S CB -0.112 62.690 63.200 -0.662 0.000 0.773 79 S HN -0.008 nan 8.310 nan 0.000 0.529 80 F N 1.921 121.691 119.950 -0.299 0.000 2.440 80 F HA 0.575 5.058 4.527 -0.073 0.000 0.328 80 F C -2.432 173.231 175.800 -0.230 0.000 1.070 80 F CA -2.815 55.019 58.000 -0.278 0.000 1.011 80 F CB 0.315 39.173 39.000 -0.238 0.000 1.226 80 F HN -0.135 nan 8.300 nan 0.000 0.491 81 P HA -0.007 nan 4.420 nan 0.000 0.261 81 P C -0.244 177.003 177.300 -0.089 0.000 1.183 81 P CA 0.688 63.722 63.100 -0.110 0.000 0.761 81 P CB 0.185 31.778 31.700 -0.178 0.000 0.785 82 N N 1.535 120.200 118.700 -0.058 0.000 2.800 82 N HA -0.158 4.542 4.740 -0.067 0.000 0.250 82 N C 1.307 176.803 175.510 -0.022 0.000 1.078 82 N CA 1.229 54.256 53.050 -0.039 0.000 0.804 82 N CB -1.585 36.878 38.487 -0.040 0.000 1.135 82 N HN 0.639 nan 8.380 nan 0.000 0.565 83 G N 1.323 110.115 108.800 -0.013 0.000 2.432 83 G HA2 -0.314 3.605 3.960 -0.067 0.000 0.219 83 G HA3 -0.314 3.605 3.960 -0.067 0.000 0.219 83 G C 1.560 176.464 174.900 0.006 0.000 1.135 83 G CA 1.249 46.356 45.100 0.011 0.000 0.767 83 G HN 0.563 nan 8.290 nan 0.000 0.550 84 Q N 1.228 121.025 119.800 -0.006 0.000 2.234 84 Q HA -0.142 4.157 4.340 -0.067 0.000 0.206 84 Q C 2.537 178.540 176.000 0.005 0.000 0.980 84 Q CA 2.003 57.805 55.803 -0.001 0.000 0.869 84 Q CB -1.405 27.328 28.738 -0.008 0.000 0.912 84 Q HN 0.718 nan 8.270 nan 0.000 0.436 85 V N -2.119 117.797 119.914 0.003 0.000 2.809 85 V HA -0.062 4.018 4.120 -0.067 0.000 0.256 85 V C 1.944 178.047 176.094 0.015 0.000 1.080 85 V CA 1.176 63.480 62.300 0.006 0.000 1.102 85 V CB -0.489 31.334 31.823 -0.000 0.000 0.705 85 V HN 0.226 nan 8.190 nan 0.000 0.475 86 L N 0.580 121.815 121.223 0.020 0.000 2.470 86 L HA 0.582 4.882 4.340 -0.067 0.000 0.219 86 L C 2.490 179.390 176.870 0.049 0.000 1.071 86 L CA 1.595 56.456 54.840 0.036 0.000 0.850 86 L CB -0.598 41.482 42.059 0.034 0.000 1.040 86 L HN 0.225 nan 8.230 nan 0.000 0.475 87 A N -0.212 122.632 122.820 0.039 0.000 1.865 87 A HA -0.289 3.990 4.320 -0.067 0.000 0.217 87 A C 2.279 179.888 177.584 0.041 0.000 1.191 87 A CA 2.076 54.139 52.037 0.043 0.000 0.623 87 A CB -0.695 18.326 19.000 0.036 0.000 0.826 87 A HN 0.569 nan 8.150 nan 0.000 0.444 88 E N -0.415 119.807 120.200 0.035 0.000 2.072 88 E HA -0.222 4.087 4.350 -0.067 0.000 0.191 88 E C 2.091 178.718 176.600 0.044 0.000 0.985 88 E CA 1.535 57.955 56.400 0.033 0.000 0.801 88 E CB -0.130 29.587 29.700 0.027 0.000 0.750 88 E HN 0.607 nan 8.360 nan 0.000 0.452 89 K N 0.129 120.562 120.400 0.056 0.000 2.026 89 K HA -0.173 4.107 4.320 -0.067 0.000 0.208 89 K C 2.254 178.927 176.600 0.122 0.000 1.048 89 K CA 1.660 57.994 56.287 0.078 0.000 0.929 89 K CB -0.144 32.398 32.500 0.070 0.000 0.713 89 K HN 0.192 nan 8.250 nan 0.000 0.439 90 M N 0.271 119.951 119.600 0.134 0.000 2.175 90 M HA -0.139 4.301 4.480 -0.067 0.000 0.264 90 M C 1.709 178.067 176.300 0.098 0.000 1.063 90 M CA 1.249 56.670 55.300 0.201 0.000 1.119 90 M CB 0.167 32.881 32.600 0.190 0.000 1.377 90 M HN 0.012 nan 8.290 nan 0.000 0.415 91 V N 0.750 120.679 119.914 0.024 0.000 2.343 91 V HA -0.304 3.776 4.120 -0.067 0.000 0.247 91 V C 2.308 178.386 176.094 -0.026 0.000 1.051 91 V CA 2.188 64.447 62.300 -0.067 0.000 1.036 91 V CB -0.789 30.979 31.823 -0.091 0.000 0.654 91 V HN 0.527 nan 8.190 nan 0.000 0.451 92 K N -0.168 120.256 120.400 0.040 0.000 2.032 92 K HA -0.179 4.101 4.320 -0.067 0.000 0.209 92 K C 2.068 178.777 176.600 0.180 0.000 1.048 92 K CA 1.663 58.012 56.287 0.105 0.000 0.927 92 K CB -0.248 32.309 32.500 0.096 0.000 0.712 92 K HN 0.387 nan 8.250 nan 0.000 0.441 93 L N 0.434 121.776 121.223 0.199 0.000 2.017 93 L HA -0.187 4.113 4.340 -0.067 0.000 0.208 93 L C 2.425 179.465 176.870 0.283 0.000 1.073 93 L CA 1.253 56.258 54.840 0.275 0.000 0.745 93 L CB -0.456 41.846 42.059 0.404 0.000 0.894 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 I N -0.831 119.851 120.570 0.186 0.000 2.226 94 I HA -0.341 3.789 4.170 -0.067 0.000 0.245 94 I C 2.644 178.822 176.117 0.101 0.000 1.100 94 I CA 1.357 62.684 61.300 0.045 0.000 1.374 94 I CB -0.447 37.433 38.000 -0.200 0.000 1.057 94 I HN 0.305 nan 8.210 nan 0.000 0.413 95 H N 1.315 120.375 119.070 -0.018 0.000 2.289 95 H HA -0.273 4.242 4.556 -0.068 0.000 0.296 95 H C 2.014 177.386 175.328 0.074 0.000 1.091 95 H CA 2.573 58.633 56.048 0.020 0.000 1.274 95 H CB -0.319 29.461 29.762 0.030 0.000 1.364 95 H HN 0.272 nan 8.280 nan 0.000 0.490 96 N N -0.735 118.034 118.700 0.115 0.000 2.166 96 N HA -0.148 4.552 4.740 -0.067 0.000 0.186 96 N C 1.841 177.375 175.510 0.040 0.000 1.019 96 N CA 1.658 54.727 53.050 0.030 0.000 0.856 96 N CB -0.607 37.940 38.487 0.100 0.000 0.993 96 N HN 0.426 nan 8.380 nan 0.000 0.426 97 c N 0.544 119.221 118.600 0.129 0.000 2.440 97 c HA 0.015 4.545 4.570 -0.067 0.000 0.278 97 c C 2.379 176.599 174.090 0.217 0.000 1.295 97 c CA 0.344 56.794 56.329 0.202 0.000 1.738 97 c CB -1.072 41.610 42.510 0.286 0.000 1.987 97 c HN 0.555 nan 8.230 nan 0.000 0.492 98 E N 0.822 121.105 120.200 0.139 0.000 2.070 98 E HA -0.243 4.067 4.350 -0.067 0.000 0.197 98 E C 2.136 178.767 176.600 0.052 0.000 1.004 98 E CA 1.260 57.731 56.400 0.119 0.000 0.805 98 E CB -0.174 29.568 29.700 0.071 0.000 0.744 98 E HN 0.620 nan 8.360 nan 0.000 0.451 99 K N 0.350 120.717 120.400 -0.056 0.000 2.152 99 K HA -0.169 4.111 4.320 -0.067 0.000 0.206 99 K C 2.136 178.665 176.600 -0.119 0.000 1.048 99 K CA 0.937 57.164 56.287 -0.100 0.000 0.933 99 K CB 0.015 32.416 32.500 -0.165 0.000 0.721 99 K HN 0.083 nan 8.250 nan 0.000 0.447 100 Q N -0.628 119.062 119.800 -0.183 0.000 2.297 100 Q HA -0.061 4.239 4.340 -0.067 0.000 0.204 100 Q C 0.920 176.506 176.000 -0.689 0.000 0.962 100 Q CA 1.191 56.721 55.803 -0.456 0.000 0.879 100 Q CB 0.154 28.523 28.738 -0.615 0.000 0.947 100 Q HN 0.325 nan 8.270 nan 0.000 0.462 101 F N -0.696 119.256 119.950 0.002 0.000 2.698 101 F HA 0.159 4.647 4.527 -0.065 0.000 0.304 101 F C 1.241 177.044 175.800 0.006 0.000 1.108 101 F CA -0.816 57.189 58.000 0.007 0.000 1.263 101 F CB 0.350 39.360 39.000 0.017 0.000 1.013 101 F HN -0.042 nan 8.300 nan 0.000 0.532 102 D N 0.449 120.894 120.400 0.075 0.000 2.265 102 D HA -0.180 4.419 4.640 -0.067 0.000 0.208 102 D C 2.233 178.566 176.300 0.055 0.000 0.977 102 D CA 1.961 55.995 54.000 0.058 0.000 0.871 102 D CB 0.217 41.023 40.800 0.011 0.000 0.925 102 D HN 0.252 nan 8.370 nan 0.000 0.485 103 T N -2.698 111.885 114.554 0.050 0.000 3.113 103 T HA -0.016 4.293 4.350 -0.067 0.000 0.256 103 T C 0.779 175.519 174.700 0.067 0.000 1.131 103 T CA -0.181 61.945 62.100 0.044 0.000 1.074 103 T CB -0.071 68.811 68.868 0.023 0.000 0.944 103 T HN -0.043 nan 8.240 nan 0.000 0.516 104 E N 3.063 123.326 120.200 0.106 0.000 2.265 104 E HA 0.152 4.462 4.350 -0.067 0.000 0.272 104 E C 1.339 177.978 176.600 0.065 0.000 1.067 104 E CA 0.152 56.610 56.400 0.097 0.000 0.900 104 E CB 0.923 30.700 29.700 0.129 0.000 1.017 104 E HN 0.393 nan 8.360 nan 0.000 0.431 105 T N 0.789 115.371 114.554 0.047 0.000 3.023 105 T HA -0.073 4.236 4.350 -0.067 0.000 0.266 105 T C 0.584 175.303 174.700 0.031 0.000 1.093 105 T CA 0.417 62.538 62.100 0.035 0.000 1.129 105 T CB 0.013 68.897 68.868 0.027 0.000 0.899 105 T HN 0.382 nan 8.240 nan 0.000 0.491 106 D N 1.613 122.031 120.400 0.030 0.000 2.347 106 D HA 0.111 4.711 4.640 -0.067 0.000 0.235 106 D C 0.230 176.545 176.300 0.025 0.000 1.149 106 D CA -0.328 53.687 54.000 0.024 0.000 0.850 106 D CB 1.066 41.877 40.800 0.019 0.000 1.061 106 D HN 0.103 nan 8.370 nan 0.000 0.487 107 D N 2.782 123.197 120.400 0.026 0.000 2.123 107 D HA -0.153 4.447 4.640 -0.067 0.000 0.196 107 D C 1.888 178.203 176.300 0.025 0.000 0.992 107 D CA 1.010 55.027 54.000 0.029 0.000 0.833 107 D CB 0.066 40.883 40.800 0.029 0.000 0.954 107 D HN 0.483 nan 8.370 nan 0.000 0.455 108 c N 0.743 119.357 118.600 0.024 0.000 2.429 108 c HA -0.095 4.435 4.570 -0.067 0.000 0.277 108 c C 2.960 177.059 174.090 0.016 0.000 1.262 108 c CA 0.950 57.295 56.329 0.026 0.000 1.733 108 c CB -0.951 41.577 42.510 0.030 0.000 2.010 108 c HN 0.404 nan 8.230 nan 0.000 0.483 109 T N 0.031 114.588 114.554 0.005 0.000 2.821 109 T HA -0.161 4.149 4.350 -0.067 0.000 0.267 109 T C 1.997 176.664 174.700 -0.055 0.000 1.046 109 T CA 1.215 63.303 62.100 -0.021 0.000 1.139 109 T CB -0.288 68.572 68.868 -0.014 0.000 0.871 109 T HN 0.559 nan 8.240 nan 0.000 0.454 110 R N 0.680 121.165 120.500 -0.025 0.000 2.080 110 R HA -0.095 4.205 4.340 -0.067 0.000 0.236 110 R C 2.299 178.560 176.300 -0.064 0.000 1.137 110 R CA 1.396 57.478 56.100 -0.030 0.000 0.943 110 R CB -0.602 29.723 30.300 0.041 0.000 0.846 110 R HN 0.212 nan 8.270 nan 0.000 0.431 111 V N 0.231 120.136 119.914 -0.015 0.000 2.407 111 V HA -0.197 3.883 4.120 -0.067 0.000 0.248 111 V C 2.246 178.334 176.094 -0.010 0.000 1.055 111 V CA 1.647 63.948 62.300 0.003 0.000 1.049 111 V CB -0.146 31.698 31.823 0.034 0.000 0.662 111 V HN 0.311 nan 8.190 nan 0.000 0.455 112 V N -0.481 119.421 119.914 -0.021 0.000 2.548 112 V HA -0.202 3.877 4.120 -0.067 0.000 0.249 112 V C 2.435 178.456 176.094 -0.122 0.000 1.055 112 V CA 1.941 64.235 62.300 -0.010 0.000 1.065 112 V CB -0.312 31.524 31.823 0.021 0.000 0.681 112 V HN 0.557 nan 8.190 nan 0.000 0.462 113 K N -0.588 119.634 120.400 -0.297 0.000 2.097 113 K HA -0.125 4.154 4.320 -0.067 0.000 0.206 113 K C 1.957 178.187 176.600 -0.617 0.000 1.049 113 K CA 1.610 57.504 56.287 -0.656 0.000 0.933 113 K CB -0.324 31.446 32.500 -1.217 0.000 0.717 113 K HN 0.420 nan 8.250 nan 0.000 0.442 114 V N 1.302 121.018 119.914 -0.330 0.000 2.358 114 V HA -0.247 3.833 4.120 -0.067 0.000 0.246 114 V C 2.334 178.489 176.094 0.102 0.000 1.047 114 V CA 2.017 64.312 62.300 -0.008 0.000 1.035 114 V CB -0.661 31.202 31.823 0.065 0.000 0.658 114 V HN 0.362 nan 8.190 nan 0.000 0.452 115 A N 0.055 122.929 122.820 0.091 0.000 1.902 115 A HA -0.128 4.151 4.320 -0.067 0.000 0.217 115 A C 2.408 180.166 177.584 0.289 0.000 1.181 115 A CA 2.130 54.314 52.037 0.245 0.000 0.623 115 A CB -0.745 18.415 19.000 0.265 0.000 0.818 115 A HN 0.570 nan 8.150 nan 0.000 0.443 116 A N -1.235 121.642 122.820 0.095 0.000 1.930 116 A HA -0.169 4.110 4.320 -0.067 0.000 0.217 116 A C 2.378 179.998 177.584 0.059 0.000 1.175 116 A CA 1.585 53.619 52.037 -0.005 0.000 0.627 116 A CB -1.363 17.583 19.000 -0.090 0.000 0.815 116 A HN 0.818 nan 8.150 nan 0.000 0.443 117 c N -1.436 117.242 118.600 0.131 0.000 2.429 117 c HA -0.100 4.429 4.570 -0.067 0.000 0.277 117 c C 2.411 176.641 174.090 0.233 0.000 1.262 117 c CA 1.261 57.721 56.329 0.218 0.000 1.733 117 c CB -1.512 41.221 42.510 0.372 0.000 2.010 117 c HN 0.648 nan 8.230 nan 0.000 0.483 118 F N 1.910 121.941 119.950 0.136 0.000 2.146 118 F HA -0.018 4.468 4.527 -0.068 0.000 0.298 118 F C 2.348 178.270 175.800 0.204 0.000 1.096 118 F CA 2.270 60.368 58.000 0.163 0.000 1.275 118 F CB -0.707 38.387 39.000 0.158 0.000 1.008 118 F HN 0.214 nan 8.300 nan 0.000 0.480 119 K N 0.568 121.011 120.400 0.072 0.000 2.026 119 K HA -0.272 4.008 4.320 -0.067 0.000 0.208 119 K C 2.271 178.864 176.600 -0.012 0.000 1.048 119 K CA 1.838 58.094 56.287 -0.052 0.000 0.929 119 K CB -0.460 31.866 32.500 -0.290 0.000 0.713 119 K HN 0.533 nan 8.250 nan 0.000 0.439 120 E N 0.438 120.632 120.200 -0.009 0.000 2.038 120 E HA -0.244 4.065 4.350 -0.067 0.000 0.195 120 E C 1.260 177.860 176.600 0.001 0.000 1.000 120 E CA 1.977 58.379 56.400 0.003 0.000 0.803 120 E CB -0.078 29.636 29.700 0.024 0.000 0.750 120 E HN 0.316 nan 8.360 nan 0.000 0.448 121 D N -0.101 120.300 120.400 0.003 0.000 2.224 121 D HA -0.050 4.550 4.640 -0.067 0.000 0.205 121 D C 2.082 178.348 176.300 -0.056 0.000 0.965 121 D CA 0.760 54.761 54.000 0.000 0.000 0.852 121 D CB -0.156 40.677 40.800 0.056 0.000 0.947 121 D HN 0.075 nan 8.370 nan 0.000 0.494 122 S N 0.207 115.812 115.700 -0.160 0.000 2.368 122 S HA -0.081 4.349 4.470 -0.067 0.000 0.224 122 S C 1.905 176.460 174.600 -0.074 0.000 1.029 122 S CA 0.687 58.780 58.200 -0.177 0.000 0.988 122 S CB 0.131 63.174 63.200 -0.263 0.000 0.838 122 S HN 0.253 nan 8.310 nan 0.000 0.462 123 R N 1.170 121.662 120.500 -0.014 0.000 2.073 123 R HA -0.016 4.284 4.340 -0.067 0.000 0.234 123 R C 2.370 178.657 176.300 -0.021 0.000 1.134 123 R CA 1.156 57.252 56.100 -0.007 0.000 0.952 123 R CB -0.262 30.050 30.300 0.020 0.000 0.850 123 R HN 0.329 nan 8.270 nan 0.000 0.433 124 K N 0.361 120.753 120.400 -0.014 0.000 2.103 124 K HA -0.147 4.133 4.320 -0.067 0.000 0.207 124 K C 1.544 178.137 176.600 -0.012 0.000 1.048 124 K CA 1.100 57.382 56.287 -0.009 0.000 0.930 124 K CB 0.077 32.578 32.500 0.001 0.000 0.716 124 K HN 0.103 nan 8.250 nan 0.000 0.444 125 E N -0.665 119.523 120.200 -0.020 0.000 2.479 125 E HA 0.035 4.344 4.350 -0.067 0.000 0.193 125 E C 0.684 177.267 176.600 -0.028 0.000 1.049 125 E CA 0.338 56.729 56.400 -0.016 0.000 0.870 125 E CB 0.714 30.410 29.700 -0.006 0.000 0.944 125 E HN 0.467 nan 8.360 nan 0.000 0.492 126 G N 2.363 111.138 108.800 -0.042 0.000 2.198 126 G HA2 -0.272 3.648 3.960 -0.067 0.000 0.257 126 G HA3 -0.272 3.648 3.960 -0.067 0.000 0.257 126 G C 0.760 175.615 174.900 -0.076 0.000 1.042 126 G CA 0.644 45.713 45.100 -0.052 0.000 0.791 126 G HN 0.462 nan 8.290 nan 0.000 0.502 127 I N -3.138 117.371 120.570 -0.103 0.000 4.081 127 I HA 0.742 4.872 4.170 -0.067 0.000 0.333 127 I C 0.969 176.922 176.117 -0.274 0.000 1.413 127 I CA 0.021 61.237 61.300 -0.139 0.000 1.110 127 I CB 0.623 38.571 38.000 -0.087 0.000 1.082 127 I HN 0.349 nan 8.210 nan 0.000 0.402 128 A N 4.107 126.746 122.820 -0.302 0.000 2.362 128 A HA 0.646 4.926 4.320 -0.067 0.000 0.276 128 A C -2.361 174.894 177.584 -0.548 0.000 1.153 128 A CA -1.106 50.585 52.037 -0.576 0.000 0.813 128 A CB -0.324 18.538 19.000 -0.230 0.000 1.081 128 A HN 0.225 nan 8.150 nan 0.000 0.507 129 P HA 0.317 nan 4.420 nan 0.000 0.278 129 P C -0.561 176.546 177.300 -0.322 0.000 1.258 129 P CA -0.441 62.372 63.100 -0.478 0.000 0.811 129 P CB 0.845 32.239 31.700 -0.509 0.000 1.063 130 E N 0.323 120.428 120.200 -0.158 0.000 2.374 130 E HA 0.067 4.376 4.350 -0.067 0.000 0.260 130 E C 1.441 178.030 176.600 -0.018 0.000 1.101 130 E CA -0.591 55.775 56.400 -0.057 0.000 0.907 130 E CB 0.622 30.301 29.700 -0.036 0.000 1.014 130 E HN 0.077 nan 8.360 nan 0.000 0.427 131 V N 1.832 121.778 119.914 0.054 0.000 2.332 131 V HA -0.310 3.769 4.120 -0.067 0.000 0.248 131 V C 2.156 178.279 176.094 0.048 0.000 1.055 131 V CA 2.441 64.794 62.300 0.089 0.000 1.038 131 V CB -0.811 31.085 31.823 0.122 0.000 0.651 131 V HN 0.796 nan 8.190 nan 0.000 0.450 132 A N -0.556 122.279 122.820 0.026 0.000 1.948 132 A HA -0.284 3.995 4.320 -0.067 0.000 0.220 132 A C 2.221 179.799 177.584 -0.011 0.000 1.177 132 A CA 2.440 54.482 52.037 0.009 0.000 0.636 132 A CB -0.493 18.509 19.000 0.004 0.000 0.815 132 A HN 0.546 nan 8.150 nan 0.000 0.449 133 M N -1.033 118.550 119.600 -0.028 0.000 2.200 133 M HA -0.086 4.353 4.480 -0.067 0.000 0.265 133 M C 2.013 178.275 176.300 -0.064 0.000 1.066 133 M CA 1.141 56.410 55.300 -0.052 0.000 1.127 133 M CB -0.284 32.270 32.600 -0.077 0.000 1.379 133 M HN 0.233 nan 8.290 nan 0.000 0.420 134 V N 0.350 120.242 119.914 -0.036 0.000 2.427 134 V HA -0.208 3.872 4.120 -0.067 0.000 0.248 134 V C 2.083 178.171 176.094 -0.010 0.000 1.051 134 V CA 1.689 63.983 62.300 -0.011 0.000 1.048 134 V CB -0.758 31.120 31.823 0.093 0.000 0.666 134 V HN 0.461 nan 8.190 nan 0.000 0.456 135 E N 0.526 120.730 120.200 0.006 0.000 2.110 135 E HA -0.211 4.098 4.350 -0.067 0.000 0.193 135 E C 2.304 178.890 176.600 -0.024 0.000 0.988 135 E CA 1.367 57.770 56.400 0.005 0.000 0.804 135 E CB -0.276 29.431 29.700 0.013 0.000 0.745 135 E HN 0.602 nan 8.360 nan 0.000 0.458 136 A N 0.725 123.520 122.820 -0.041 0.000 2.067 136 A HA -0.073 4.207 4.320 -0.067 0.000 0.219 136 A C 2.141 179.671 177.584 -0.090 0.000 1.158 136 A CA 0.846 52.852 52.037 -0.053 0.000 0.661 136 A CB 0.110 19.081 19.000 -0.048 0.000 0.801 136 A HN 0.108 nan 8.150 nan 0.000 0.452 137 V N -0.668 119.163 119.914 -0.138 0.000 3.621 137 V HA 0.100 4.180 4.120 -0.067 0.000 0.285 137 V C 1.781 177.781 176.094 -0.158 0.000 1.346 137 V CA 0.257 62.419 62.300 -0.230 0.000 1.104 137 V CB -0.184 31.355 31.823 -0.474 0.000 0.913 137 V HN 0.515 nan 8.190 nan 0.000 0.432 138 I N 1.361 121.883 120.570 -0.079 0.000 2.361 138 I HA -0.188 3.942 4.170 -0.067 0.000 0.251 138 I C 2.599 178.698 176.117 -0.031 0.000 1.133 138 I CA 1.503 62.786 61.300 -0.029 0.000 1.413 138 I CB 0.051 38.055 38.000 0.007 0.000 1.073 138 I HN 0.428 nan 8.210 nan 0.000 0.424 139 E N 1.738 121.905 120.200 -0.055 0.000 2.482 139 E HA -0.115 4.194 4.350 -0.067 0.000 0.196 139 E C 0.192 176.739 176.600 -0.089 0.000 1.047 139 E CA 0.220 56.591 56.400 -0.048 0.000 0.869 139 E CB -0.051 29.626 29.700 -0.038 0.000 0.836 139 E HN 0.384 nan 8.360 nan 0.000 0.520 140 K N 0.946 121.227 120.400 -0.199 0.000 2.326 140 K HA 0.174 4.453 4.320 -0.067 0.000 0.275 140 K C -0.690 175.739 176.600 -0.285 0.000 1.018 140 K CA -0.300 55.707 56.287 -0.467 0.000 0.962 140 K CB 0.262 32.140 32.500 -1.036 0.000 0.953 140 K HN -0.069 nan 8.250 nan 0.000 0.475 141 Y N 0.000 120.382 120.300 0.137 0.000 2.660 141 Y HA 0.000 4.507 4.550 -0.072 0.000 0.201 141 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 141 Y CB 0.000 38.577 38.460 0.195 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758