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 3d5p_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEVIESKWY KKDGASSASI DDVEKLLNTT LPKQYKSFLL WSNGGEGKLG DATA SEQUENCE DNYIYIWAIE DVIAYNHDYG IQKYLQKEYW AFGXDGDIGY ILHLSDNSIY DATA SEQUENCE RVDLGDLDIT SIKYIAPSFD DFLGKAIYLN FNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.892 174.900 -0.014 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 V N 3.892 123.795 119.914 -0.017 0.000 2.408 3 V HA 0.216 4.337 4.120 0.001 0.000 0.267 3 V C -0.065 176.016 176.094 -0.022 0.000 1.047 3 V CA -0.254 62.035 62.300 -0.018 0.000 0.937 3 V CB 0.330 32.146 31.823 -0.012 0.000 0.999 3 V HN 0.492 nan 8.190 nan 0.000 0.472 4 I N 5.209 125.762 120.570 -0.028 0.000 2.347 4 I HA 0.330 4.501 4.170 0.001 0.000 0.283 4 I C 0.321 176.417 176.117 -0.035 0.000 1.058 4 I CA -0.344 60.936 61.300 -0.034 0.000 1.202 4 I CB 1.150 39.127 38.000 -0.038 0.000 1.386 4 I HN 0.806 nan 8.210 nan 0.000 0.475 5 E N 5.154 125.334 120.200 -0.033 0.000 2.134 5 E HA 0.527 4.877 4.350 0.001 0.000 0.278 5 E C -1.133 175.444 176.600 -0.039 0.000 0.959 5 E CA -0.394 55.989 56.400 -0.028 0.000 0.783 5 E CB 1.239 30.930 29.700 -0.015 0.000 1.095 5 E HN 0.411 nan 8.360 nan 0.000 0.399 6 S N 3.758 119.437 115.700 -0.036 0.000 2.503 6 S HA 0.514 4.985 4.470 0.001 0.000 0.301 6 S C -0.787 173.800 174.600 -0.023 0.000 1.087 6 S CA -0.985 57.193 58.200 -0.037 0.000 1.042 6 S CB 1.271 64.448 63.200 -0.040 0.000 1.043 6 S HN 0.487 nan 8.310 nan 0.000 0.489 7 K N 1.520 121.901 120.400 -0.033 0.000 2.482 7 K HA 0.307 4.627 4.320 0.001 0.000 0.251 7 K C -1.729 174.827 176.600 -0.073 0.000 0.936 7 K CA -0.541 55.670 56.287 -0.127 0.000 0.791 7 K CB 2.083 34.396 32.500 -0.311 0.000 1.213 7 K HN 0.653 nan 8.250 nan 0.000 0.428 8 W N 4.881 126.049 121.300 -0.220 0.000 2.475 8 W HA 0.303 4.963 4.660 0.001 0.000 0.317 8 W C -1.354 175.025 176.519 -0.234 0.000 1.046 8 W CA -0.631 56.663 57.345 -0.085 0.000 1.215 8 W CB 0.922 30.505 29.460 0.204 0.000 1.335 8 W HN 0.587 nan 8.180 nan 0.000 0.471 9 Y N 5.280 125.249 120.300 -0.551 0.000 2.650 9 Y HA 0.145 4.695 4.550 0.001 0.000 0.343 9 Y C 0.796 176.407 175.900 -0.482 0.000 1.078 9 Y CA -0.116 57.757 58.100 -0.379 0.000 1.356 9 Y CB 0.274 38.554 38.460 -0.299 0.000 1.204 9 Y HN 0.133 nan 8.280 nan 0.000 0.508 10 K N 4.253 124.575 120.400 -0.130 0.000 2.322 10 K HA 0.215 4.535 4.320 0.001 0.000 0.283 10 K C -0.377 176.146 176.600 -0.128 0.000 1.042 10 K CA -0.368 55.858 56.287 -0.102 0.000 0.958 10 K CB 0.572 32.903 32.500 -0.282 0.000 0.984 10 K HN 0.553 nan 8.250 nan 0.000 0.473 11 K N 2.358 122.701 120.400 -0.096 0.000 2.132 11 K HA 0.162 4.483 4.320 0.001 0.000 0.241 11 K C -0.432 176.075 176.600 -0.156 0.000 1.000 11 K CA -0.914 55.329 56.287 -0.073 0.000 0.911 11 K CB 0.622 33.133 32.500 0.019 0.000 1.093 11 K HN 0.610 nan 8.250 nan 0.000 0.460 12 D N 0.716 121.056 120.400 -0.100 0.000 2.419 12 D HA 0.013 4.653 4.640 0.001 0.000 0.236 12 D C 0.411 176.645 176.300 -0.110 0.000 1.165 12 D CA 0.416 54.349 54.000 -0.111 0.000 0.882 12 D CB 0.545 41.311 40.800 -0.057 0.000 1.201 12 D HN 0.597 nan 8.370 nan 0.000 0.443 13 G N -0.417 108.311 108.800 -0.120 0.000 2.569 13 G HA2 0.422 4.383 3.960 0.001 0.000 0.249 13 G HA3 0.422 4.383 3.960 0.001 0.000 0.249 13 G C -0.188 174.686 174.900 -0.043 0.000 1.216 13 G CA -0.297 44.748 45.100 -0.092 0.000 0.845 13 G HN 0.535 nan 8.290 nan 0.000 0.568 14 A N 0.854 123.654 122.820 -0.033 0.000 2.440 14 A HA 0.528 4.848 4.320 0.001 0.000 0.251 14 A C 1.086 178.661 177.584 -0.016 0.000 1.089 14 A CA 0.290 52.318 52.037 -0.016 0.000 0.779 14 A CB 0.035 19.020 19.000 -0.024 0.000 1.022 14 A HN 1.664 nan 8.150 nan 0.000 0.492 15 S N 2.332 118.027 115.700 -0.007 0.000 2.593 15 S HA 0.189 4.659 4.470 0.001 0.000 0.269 15 S C 1.154 175.749 174.600 -0.010 0.000 1.334 15 S CA 0.149 58.345 58.200 -0.007 0.000 1.015 15 S CB 1.046 64.245 63.200 -0.002 0.000 0.912 15 S HN 0.681 nan 8.310 nan 0.000 0.541 16 S N 1.753 117.447 115.700 -0.009 0.000 2.370 16 S HA -0.117 4.353 4.470 0.001 0.000 0.226 16 S C 2.248 176.842 174.600 -0.009 0.000 1.033 16 S CA 1.358 59.552 58.200 -0.011 0.000 1.011 16 S CB -1.072 62.123 63.200 -0.008 0.000 0.852 16 S HN 0.927 nan 8.310 nan 0.000 0.457 17 A N 0.950 123.767 122.820 -0.005 0.000 1.902 17 A HA -0.070 4.251 4.320 0.001 0.000 0.217 17 A C 2.345 179.928 177.584 -0.001 0.000 1.181 17 A CA 1.847 53.882 52.037 -0.003 0.000 0.623 17 A CB -0.864 18.136 19.000 -0.001 0.000 0.818 17 A HN 0.442 nan 8.150 nan 0.000 0.443 18 S N -0.147 115.554 115.700 0.001 0.000 2.356 18 S HA -0.113 4.357 4.470 0.001 0.000 0.223 18 S C 1.837 176.438 174.600 0.003 0.000 1.032 18 S CA 1.408 59.613 58.200 0.009 0.000 1.005 18 S CB -0.339 62.870 63.200 0.016 0.000 0.867 18 S HN 0.478 nan 8.310 nan 0.000 0.449 19 I N 2.109 122.673 120.570 -0.010 0.000 2.226 19 I HA -0.141 4.030 4.170 0.001 0.000 0.245 19 I C 1.897 178.002 176.117 -0.019 0.000 1.100 19 I CA 1.387 62.674 61.300 -0.022 0.000 1.374 19 I CB -1.495 36.483 38.000 -0.037 0.000 1.057 19 I HN 0.195 nan 8.210 nan 0.000 0.413 20 D N 0.646 121.037 120.400 -0.015 0.000 2.144 20 D HA -0.210 4.430 4.640 0.001 0.000 0.199 20 D C 1.873 178.165 176.300 -0.014 0.000 0.984 20 D CA 1.306 55.297 54.000 -0.015 0.000 0.834 20 D CB -0.272 40.521 40.800 -0.011 0.000 0.955 20 D HN 0.324 nan 8.370 nan 0.000 0.465 21 D N -0.387 120.008 120.400 -0.009 0.000 2.178 21 D HA -0.121 4.519 4.640 0.001 0.000 0.202 21 D C 2.131 178.425 176.300 -0.011 0.000 0.974 21 D CA 1.045 55.042 54.000 -0.006 0.000 0.841 21 D CB 0.294 41.095 40.800 0.002 0.000 0.953 21 D HN 0.159 nan 8.370 nan 0.000 0.478 22 V N -1.501 118.406 119.914 -0.012 0.000 2.379 22 V HA -0.082 4.039 4.120 0.001 0.000 0.245 22 V C 1.900 177.955 176.094 -0.064 0.000 1.044 22 V CA 1.378 63.662 62.300 -0.028 0.000 1.036 22 V CB -0.802 31.017 31.823 -0.006 0.000 0.664 22 V HN 0.074 nan 8.190 nan 0.000 0.453 23 E N 0.706 120.875 120.200 -0.052 0.000 2.110 23 E HA -0.238 4.112 4.350 0.001 0.000 0.193 23 E C 2.221 178.789 176.600 -0.054 0.000 0.988 23 E CA 1.579 57.942 56.400 -0.061 0.000 0.804 23 E CB -0.177 29.497 29.700 -0.042 0.000 0.745 23 E HN 0.720 nan 8.360 nan 0.000 0.458 24 K N 1.015 121.393 120.400 -0.037 0.000 2.057 24 K HA -0.126 4.195 4.320 0.001 0.000 0.206 24 K C 2.112 178.695 176.600 -0.028 0.000 1.050 24 K CA 0.824 57.095 56.287 -0.026 0.000 0.935 24 K CB 0.016 32.506 32.500 -0.017 0.000 0.715 24 K HN 0.066 nan 8.250 nan 0.000 0.439 25 L N 0.531 121.733 121.223 -0.034 0.000 2.093 25 L HA -0.137 4.203 4.340 0.001 0.000 0.208 25 L C 1.788 178.633 176.870 -0.042 0.000 1.085 25 L CA 0.434 55.258 54.840 -0.026 0.000 0.755 25 L CB -0.117 41.933 42.059 -0.016 0.000 0.904 25 L HN 0.169 nan 8.230 nan 0.000 0.435 26 L N -0.363 120.799 121.223 -0.102 0.000 2.591 26 L HA 0.056 4.396 4.340 0.001 0.000 0.228 26 L C 0.893 177.713 176.870 -0.084 0.000 1.133 26 L CA 0.334 55.083 54.840 -0.152 0.000 0.880 26 L CB -1.270 40.575 42.059 -0.356 0.000 1.033 26 L HN 0.285 nan 8.230 nan 0.000 0.450 27 N N -0.094 118.575 118.700 -0.052 0.000 2.701 27 N HA -0.238 4.503 4.740 0.001 0.000 0.250 27 N C 0.006 175.495 175.510 -0.034 0.000 1.046 27 N CA 1.192 54.224 53.050 -0.030 0.000 0.733 27 N CB -0.561 37.922 38.487 -0.008 0.000 0.973 27 N HN 0.434 nan 8.380 nan 0.000 0.541 28 T N -2.240 112.280 114.554 -0.057 0.000 2.693 28 T HA 0.461 4.812 4.350 0.001 0.000 0.304 28 T C -1.173 173.492 174.700 -0.058 0.000 1.471 28 T CA -0.066 62.004 62.100 -0.050 0.000 0.993 28 T CB 1.120 69.956 68.868 -0.054 0.000 1.554 28 T HN -0.025 nan 8.240 nan 0.000 0.496 29 T N 2.517 117.047 114.554 -0.039 0.000 2.799 29 T HA 0.586 4.937 4.350 0.001 0.000 0.286 29 T C 0.131 174.819 174.700 -0.020 0.000 0.973 29 T CA -0.458 61.626 62.100 -0.027 0.000 1.035 29 T CB 0.376 69.238 68.868 -0.011 0.000 0.932 29 T HN 0.388 nan 8.240 nan 0.000 0.469 30 L N 4.401 125.621 121.223 -0.005 0.000 2.467 30 L HA 0.245 4.586 4.340 0.001 0.000 0.270 30 L C -1.988 174.919 176.870 0.062 0.000 1.205 30 L CA -1.994 52.877 54.840 0.050 0.000 0.828 30 L CB -0.048 42.071 42.059 0.100 0.000 1.101 30 L HN 0.328 nan 8.230 nan 0.000 0.479 31 P HA -0.067 nan 4.420 nan 0.000 0.265 31 P C 0.401 177.744 177.300 0.071 0.000 1.193 31 P CA 0.039 63.188 63.100 0.081 0.000 0.765 31 P CB 0.744 32.496 31.700 0.086 0.000 0.823 32 K N 3.222 123.650 120.400 0.045 0.000 2.063 32 K HA -0.221 4.100 4.320 0.001 0.000 0.208 32 K C 1.698 178.307 176.600 0.016 0.000 1.048 32 K CA 1.925 58.226 56.287 0.023 0.000 0.928 32 K CB -0.993 31.520 32.500 0.022 0.000 0.713 32 K HN 0.547 nan 8.250 nan 0.000 0.442 33 Q N -1.765 118.060 119.800 0.043 0.000 2.172 33 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 33 Q C 2.025 177.989 176.000 -0.060 0.000 0.964 33 Q CA 1.665 57.498 55.803 0.051 0.000 0.855 33 Q CB -0.265 28.555 28.738 0.136 0.000 0.918 33 Q HN 0.679 nan 8.270 nan 0.000 0.444 34 Y N 1.939 122.059 120.300 -0.300 0.000 2.145 34 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 34 Y C 1.817 177.507 175.900 -0.351 0.000 1.145 34 Y CA 1.415 59.108 58.100 -0.679 0.000 1.148 34 Y CB 0.010 38.176 38.460 -0.491 0.000 0.981 34 Y HN -0.145 nan 8.280 nan 0.000 0.507 35 K N -0.007 120.241 120.400 -0.253 0.000 2.057 35 K HA -0.164 4.157 4.320 0.001 0.000 0.207 35 K C 2.364 178.869 176.600 -0.158 0.000 1.049 35 K CA 1.785 57.922 56.287 -0.249 0.000 0.931 35 K CB -0.344 32.085 32.500 -0.118 0.000 0.714 35 K HN 0.501 nan 8.250 nan 0.000 0.440 36 S N 0.882 116.530 115.700 -0.086 0.000 2.383 36 S HA -0.199 4.272 4.470 0.001 0.000 0.229 36 S C 1.925 176.524 174.600 -0.002 0.000 1.030 36 S CA 0.997 59.178 58.200 -0.032 0.000 1.002 36 S CB -0.663 62.532 63.200 -0.008 0.000 0.829 36 S HN 0.313 nan 8.310 nan 0.000 0.467 37 F N 2.478 122.317 119.950 -0.185 0.000 2.102 37 F HA 0.092 4.619 4.527 0.001 0.000 0.298 37 F C 2.011 177.804 175.800 -0.012 0.000 1.105 37 F CA 1.206 59.143 58.000 -0.105 0.000 1.239 37 F CB -0.395 38.428 39.000 -0.295 0.000 0.991 37 F HN 0.125 nan 8.300 nan 0.000 0.474 38 L N -0.139 121.029 121.223 -0.091 0.000 2.079 38 L HA -0.260 4.080 4.340 0.001 0.000 0.210 38 L C 2.422 179.237 176.870 -0.091 0.000 1.081 38 L CA 1.167 55.935 54.840 -0.120 0.000 0.752 38 L CB -0.828 41.082 42.059 -0.249 0.000 0.896 38 L HN 0.220 nan 8.230 nan 0.000 0.433 39 L N -1.845 119.336 121.223 -0.070 0.000 2.191 39 L HA -0.234 4.107 4.340 0.001 0.000 0.212 39 L C 2.320 179.202 176.870 0.019 0.000 1.103 39 L CA 1.250 56.075 54.840 -0.025 0.000 0.769 39 L CB -0.457 41.594 42.059 -0.013 0.000 0.908 39 L HN 0.450 nan 8.230 nan 0.000 0.438 40 W N -0.161 121.009 121.300 -0.216 0.000 2.488 40 W HA 0.036 4.696 4.660 0.001 0.000 0.304 40 W C 1.154 177.539 176.519 -0.222 0.000 1.175 40 W CA 0.649 57.858 57.345 -0.227 0.000 1.365 40 W CB 0.336 29.616 29.460 -0.300 0.000 1.131 40 W HN -0.128 nan 8.180 nan 0.000 0.520 41 S N 1.270 116.765 115.700 -0.341 0.000 2.789 41 S HA 0.191 4.662 4.470 0.001 0.000 0.286 41 S C -0.884 173.674 174.600 -0.070 0.000 1.153 41 S CA -0.735 57.255 58.200 -0.352 0.000 1.084 41 S CB -0.104 62.867 63.200 -0.380 0.000 1.036 41 S HN 0.143 nan 8.310 nan 0.000 0.484 42 N N 4.008 122.709 118.700 0.001 0.000 2.971 42 N HA 0.420 5.160 4.740 0.001 0.000 0.294 42 N C 0.649 176.296 175.510 0.229 0.000 1.210 42 N CA 1.597 54.705 53.050 0.096 0.000 1.157 42 N CB -0.519 38.004 38.487 0.059 0.000 1.450 42 N HN 1.069 nan 8.380 nan 0.000 0.527 43 G N 0.175 109.202 108.800 0.377 0.000 2.725 43 G HA2 0.365 4.325 3.960 0.001 0.000 0.220 43 G HA3 0.365 4.325 3.960 0.001 0.000 0.220 43 G C 0.007 175.239 174.900 0.553 0.000 1.357 43 G CA -0.276 45.144 45.100 0.534 0.000 0.866 43 G HN 1.232 nan 8.290 nan 0.000 0.548 44 G N -1.381 107.711 108.800 0.486 0.000 2.346 44 G HA2 0.668 4.628 3.960 0.001 0.000 0.294 44 G HA3 0.668 4.628 3.960 0.001 0.000 0.294 44 G C -0.873 173.976 174.900 -0.085 0.000 1.294 44 G CA 0.730 45.927 45.100 0.163 0.000 0.962 44 G HN 2.677 nan 8.290 nan 0.000 0.508 45 E N -0.521 119.214 120.200 -0.775 0.000 2.412 45 E HA 0.785 5.136 4.350 0.001 0.000 0.279 45 E C -0.125 175.924 176.600 -0.918 0.000 0.984 45 E CA -0.132 55.850 56.400 -0.696 0.000 0.788 45 E CB 1.417 31.011 29.700 -0.177 0.000 1.277 45 E HN 2.249 nan 8.360 nan 0.000 0.455 46 G N 0.463 109.022 108.800 -0.402 0.000 2.488 46 G HA2 0.445 4.405 3.960 0.001 0.000 0.301 46 G HA3 0.445 4.405 3.960 0.001 0.000 0.301 46 G C -1.683 173.259 174.900 0.071 0.000 1.339 46 G CA -0.765 44.322 45.100 -0.021 0.000 0.803 46 G HN 0.464 nan 8.290 nan 0.000 0.482 47 K N 0.769 121.201 120.400 0.053 0.000 2.572 47 K HA 0.543 4.864 4.320 0.001 0.000 0.244 47 K C -1.008 175.530 176.600 -0.103 0.000 0.965 47 K CA -0.535 55.668 56.287 -0.141 0.000 0.943 47 K CB 0.753 33.108 32.500 -0.242 0.000 1.154 47 K HN 0.335 nan 8.250 nan 0.000 0.447 48 L N 4.685 125.834 121.223 -0.123 0.000 2.264 48 L HA 0.365 4.705 4.340 0.001 0.000 0.287 48 L C 1.058 177.802 176.870 -0.210 0.000 1.039 48 L CA -0.226 54.532 54.840 -0.138 0.000 0.829 48 L CB 0.968 42.925 42.059 -0.170 0.000 1.211 48 L HN 1.057 nan 8.230 nan 0.000 0.427 49 G N 3.326 112.022 108.800 -0.173 0.000 2.622 49 G HA2 -0.344 3.616 3.960 0.001 0.000 0.307 49 G HA3 -0.344 3.616 3.960 0.001 0.000 0.307 49 G C 0.447 175.220 174.900 -0.212 0.000 1.226 49 G CA 0.473 45.466 45.100 -0.179 0.000 0.997 49 G HN 0.661 nan 8.290 nan 0.000 0.551 50 D N 2.149 122.416 120.400 -0.222 0.000 2.340 50 D HA 0.095 4.735 4.640 0.001 0.000 0.220 50 D C 0.572 176.719 176.300 -0.255 0.000 1.039 50 D CA 0.239 54.111 54.000 -0.213 0.000 0.866 50 D CB -0.148 40.567 40.800 -0.141 0.000 0.913 50 D HN 0.327 nan 8.370 nan 0.000 0.523 51 N N 1.068 119.604 118.700 -0.274 0.000 2.437 51 N HA 0.087 4.827 4.740 0.001 0.000 0.259 51 N C -0.679 174.715 175.510 -0.194 0.000 0.983 51 N CA -0.316 52.642 53.050 -0.154 0.000 0.937 51 N CB 0.899 39.316 38.487 -0.117 0.000 1.122 51 N HN -0.008 nan 8.380 nan 0.000 0.499 52 Y N 2.004 122.344 120.300 0.067 0.000 2.359 52 Y HA 0.342 4.893 4.550 0.001 0.000 0.334 52 Y C 0.679 176.588 175.900 0.015 0.000 1.058 52 Y CA -0.032 58.065 58.100 -0.005 0.000 1.244 52 Y CB 0.615 39.105 38.460 0.051 0.000 1.187 52 Y HN 0.281 nan 8.280 nan 0.000 0.510 53 I N 4.397 124.973 120.570 0.009 0.000 2.533 53 I HA 0.294 4.464 4.170 0.001 0.000 0.290 53 I C -1.446 174.655 176.117 -0.026 0.000 1.056 53 I CA -1.011 60.360 61.300 0.118 0.000 1.057 53 I CB 1.715 39.823 38.000 0.179 0.000 1.240 53 I HN 0.400 nan 8.210 nan 0.000 0.423 54 Y N 6.265 126.724 120.300 0.264 0.000 2.326 54 Y HA 0.590 5.140 4.550 0.001 0.000 0.331 54 Y C -0.140 175.846 175.900 0.143 0.000 0.962 54 Y CA -0.666 57.563 58.100 0.216 0.000 1.167 54 Y CB 1.271 39.839 38.460 0.180 0.000 1.148 54 Y HN 0.305 nan 8.280 nan 0.000 0.463 55 I N 3.305 124.146 120.570 0.452 0.000 2.412 55 I HA 0.284 4.454 4.170 0.001 0.000 0.296 55 I C -0.732 175.680 176.117 0.491 0.000 0.987 55 I CA -0.876 60.678 61.300 0.425 0.000 1.180 55 I CB 1.126 39.590 38.000 0.775 0.000 1.340 55 I HN 0.479 nan 8.210 nan 0.000 0.455 56 W N 3.911 125.491 121.300 0.468 0.000 2.251 56 W HA 0.504 5.164 4.660 0.000 0.000 0.329 56 W C 0.427 177.198 176.519 0.420 0.000 1.234 56 W CA -1.215 56.376 57.345 0.410 0.000 1.228 56 W CB 0.450 30.142 29.460 0.388 0.000 1.135 56 W HN 0.417 nan 8.180 nan 0.000 0.576 57 A N 2.800 125.975 122.820 0.592 0.000 2.483 57 A HA 0.094 4.415 4.320 0.001 0.000 0.238 57 A C 1.173 178.990 177.584 0.389 0.000 1.070 57 A CA -0.277 51.998 52.037 0.396 0.000 0.770 57 A CB 0.296 19.467 19.000 0.284 0.000 1.008 57 A HN 0.633 nan 8.150 nan 0.000 0.497 58 I N 0.879 121.612 120.570 0.271 0.000 2.361 58 I HA -0.148 4.023 4.170 0.001 0.000 0.251 58 I C 1.809 178.053 176.117 0.210 0.000 1.133 58 I CA 1.703 63.147 61.300 0.239 0.000 1.413 58 I CB -0.466 37.597 38.000 0.106 0.000 1.073 58 I HN 0.799 nan 8.210 nan 0.000 0.424 59 E N 0.317 120.615 120.200 0.164 0.000 2.333 59 E HA -0.167 4.184 4.350 0.001 0.000 0.198 59 E C 1.289 177.960 176.600 0.117 0.000 1.007 59 E CA 1.138 57.607 56.400 0.115 0.000 0.845 59 E CB -0.167 29.581 29.700 0.081 0.000 0.766 59 E HN 0.525 nan 8.360 nan 0.000 0.507 60 D N -1.172 119.341 120.400 0.188 0.000 2.417 60 D HA 0.041 4.681 4.640 0.001 0.000 0.207 60 D C 1.624 178.061 176.300 0.227 0.000 1.075 60 D CA 0.076 54.146 54.000 0.116 0.000 0.851 60 D CB 0.349 41.233 40.800 0.141 0.000 0.976 60 D HN 0.007 nan 8.370 nan 0.000 0.505 61 V N 1.337 121.498 119.914 0.412 0.000 2.287 61 V HA -0.227 3.894 4.120 0.001 0.000 0.248 61 V C 2.456 178.849 176.094 0.499 0.000 1.053 61 V CA 1.275 63.928 62.300 0.588 0.000 1.027 61 V CB -0.284 31.926 31.823 0.645 0.000 0.646 61 V HN 0.206 nan 8.190 nan 0.000 0.447 62 I N 0.192 120.983 120.570 0.367 0.000 2.179 62 I HA -0.243 3.928 4.170 0.001 0.000 0.242 62 I C 2.659 178.940 176.117 0.274 0.000 1.088 62 I CA 1.516 63.054 61.300 0.397 0.000 1.357 62 I CB -0.593 37.553 38.000 0.243 0.000 1.051 62 I HN 0.302 nan 8.210 nan 0.000 0.409 63 A N 0.169 123.051 122.820 0.104 0.000 1.902 63 A HA -0.237 4.083 4.320 0.001 0.000 0.217 63 A C 2.155 179.697 177.584 -0.069 0.000 1.181 63 A CA 1.530 53.551 52.037 -0.026 0.000 0.623 63 A CB -0.972 17.918 19.000 -0.184 0.000 0.818 63 A HN 0.368 nan 8.150 nan 0.000 0.443 64 Y N 0.709 120.937 120.300 -0.120 0.000 2.181 64 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 64 Y C 2.563 178.459 175.900 -0.005 0.000 1.146 64 Y CA 1.461 59.378 58.100 -0.305 0.000 1.164 64 Y CB -0.445 37.459 38.460 -0.926 0.000 0.982 64 Y HN 0.363 nan 8.280 nan 0.000 0.515 65 N N -0.913 117.990 118.700 0.338 0.000 2.120 65 N HA -0.244 4.497 4.740 0.001 0.000 0.188 65 N C 1.753 177.348 175.510 0.141 0.000 1.024 65 N CA 1.594 54.805 53.050 0.269 0.000 0.852 65 N CB -0.426 38.162 38.487 0.169 0.000 1.003 65 N HN 0.469 nan 8.380 nan 0.000 0.424 66 H N 0.925 120.033 119.070 0.064 0.000 2.357 66 H HA -0.091 4.466 4.556 0.001 0.000 0.301 66 H C 1.680 176.999 175.328 -0.015 0.000 1.082 66 H CA 1.957 58.013 56.048 0.013 0.000 1.342 66 H CB -0.268 29.501 29.762 0.012 0.000 1.389 66 H HN 0.160 nan 8.280 nan 0.000 0.511 67 D N -1.041 119.286 120.400 -0.122 0.000 2.117 67 D HA -0.192 4.449 4.640 0.001 0.000 0.197 67 D C 1.201 177.355 176.300 -0.243 0.000 0.987 67 D CA 1.160 54.999 54.000 -0.268 0.000 0.829 67 D CB -0.188 40.386 40.800 -0.377 0.000 0.961 67 D HN 0.461 nan 8.370 nan 0.000 0.460 68 Y N -0.448 119.851 120.300 -0.001 0.000 2.546 68 Y HA 0.263 4.813 4.550 0.001 0.000 0.287 68 Y C 1.846 177.764 175.900 0.030 0.000 1.158 68 Y CA 0.581 58.697 58.100 0.027 0.000 1.307 68 Y CB 0.162 38.671 38.460 0.083 0.000 1.036 68 Y HN 0.089 nan 8.280 nan 0.000 0.532 69 G N 0.373 109.234 108.800 0.101 0.000 2.221 69 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 69 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 69 G C 0.886 175.862 174.900 0.126 0.000 1.041 69 G CA 0.520 45.674 45.100 0.091 0.000 0.807 69 G HN 0.263 nan 8.290 nan 0.000 0.502 70 I N -0.372 120.228 120.570 0.050 0.000 2.142 70 I HA -0.177 3.993 4.170 0.001 0.000 0.240 70 I C 2.734 178.787 176.117 -0.108 0.000 1.078 70 I CA 2.261 63.548 61.300 -0.021 0.000 1.343 70 I CB -1.084 36.866 38.000 -0.083 0.000 1.046 70 I HN 0.335 nan 8.210 nan 0.000 0.405 71 Q N 0.488 120.156 119.800 -0.219 0.000 2.172 71 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 71 Q C 2.184 178.108 176.000 -0.126 0.000 0.964 71 Q CA 1.219 56.897 55.803 -0.209 0.000 0.855 71 Q CB -0.321 28.258 28.738 -0.265 0.000 0.918 71 Q HN 0.448 nan 8.270 nan 0.000 0.444 72 K N -0.564 119.739 120.400 -0.162 0.000 2.063 72 K HA -0.197 4.123 4.320 0.001 0.000 0.208 72 K C 1.105 177.479 176.600 -0.376 0.000 1.048 72 K CA 1.449 57.565 56.287 -0.284 0.000 0.928 72 K CB -0.105 32.147 32.500 -0.413 0.000 0.713 72 K HN 0.213 nan 8.250 nan 0.000 0.442 73 Y N 0.130 120.385 120.300 -0.075 0.000 2.503 73 Y HA 0.163 4.713 4.550 0.000 0.000 0.278 73 Y C 1.401 177.239 175.900 -0.104 0.000 1.111 73 Y CA 0.070 58.121 58.100 -0.081 0.000 1.270 73 Y CB 0.324 38.733 38.460 -0.084 0.000 1.063 73 Y HN -0.033 nan 8.280 nan 0.000 0.548 74 L N -1.101 120.123 121.223 0.001 0.000 2.591 74 L HA 0.314 4.654 4.340 0.001 0.000 0.197 74 L C 0.123 176.996 176.870 0.004 0.000 1.537 74 L CA -0.343 54.448 54.840 -0.081 0.000 3.045 74 L CB -0.022 41.916 42.059 -0.201 0.000 2.859 74 L HN -0.082 nan 8.230 nan 0.000 0.957 75 Q N -1.082 118.793 119.800 0.126 0.000 2.565 75 Q HA 0.156 4.497 4.340 0.001 0.000 0.294 75 Q C -0.198 175.885 176.000 0.139 0.000 1.005 75 Q CA -0.521 55.377 55.803 0.157 0.000 0.771 75 Q CB 2.456 31.341 28.738 0.245 0.000 1.486 75 Q HN 0.334 nan 8.270 nan 0.000 0.422 76 K N -0.338 120.121 120.400 0.098 0.000 2.362 76 K HA -0.115 4.206 4.320 0.001 0.000 0.200 76 K C 0.588 177.313 176.600 0.208 0.000 1.046 76 K CA 1.758 58.126 56.287 0.135 0.000 0.952 76 K CB 0.192 32.783 32.500 0.150 0.000 0.753 76 K HN 0.374 nan 8.250 nan 0.000 0.466 77 E N 0.126 120.331 120.200 0.009 0.000 2.358 77 E HA -0.001 4.349 4.350 0.001 0.000 0.195 77 E C -0.554 175.888 176.600 -0.263 0.000 1.010 77 E CA 0.534 56.779 56.400 -0.259 0.000 0.856 77 E CB -0.011 29.211 29.700 -0.797 0.000 0.795 77 E HN 0.336 nan 8.360 nan 0.000 0.504 78 Y N -0.708 119.587 120.300 -0.008 0.000 2.326 78 Y HA 0.358 4.909 4.550 0.000 0.000 0.337 78 Y C -0.573 175.241 175.900 -0.144 0.000 1.023 78 Y CA -0.706 57.399 58.100 0.008 0.000 1.143 78 Y CB 0.641 39.060 38.460 -0.069 0.000 1.183 78 Y HN -0.097 nan 8.280 nan 0.000 0.485 79 W N 1.992 123.416 121.300 0.207 0.000 2.781 79 W HA 0.717 5.378 4.660 0.001 0.000 0.333 79 W C -0.671 175.991 176.519 0.239 0.000 1.047 79 W CA -1.098 56.374 57.345 0.211 0.000 1.236 79 W CB 1.464 31.027 29.460 0.172 0.000 1.394 79 W HN 0.641 nan 8.180 nan 0.000 0.466 80 A N 3.341 126.366 122.820 0.342 0.000 2.440 80 A HA 0.443 4.763 4.320 0.001 0.000 0.251 80 A C -0.044 177.772 177.584 0.387 0.000 1.089 80 A CA 0.028 52.212 52.037 0.245 0.000 0.779 80 A CB -0.065 19.096 19.000 0.268 0.000 1.022 80 A HN 0.848 nan 8.150 nan 0.000 0.492 81 F N 0.270 120.188 119.950 -0.053 0.000 2.767 81 F HA 0.610 5.137 4.527 0.001 0.000 0.323 81 F C 0.526 175.971 175.800 -0.592 0.000 1.091 81 F CA -0.039 57.920 58.000 -0.067 0.000 1.192 81 F CB -0.012 38.924 39.000 -0.106 0.000 1.056 81 F HN 0.828 nan 8.300 nan 0.000 0.571 85 G N 3.670 112.496 108.800 0.043 0.000 2.602 85 G HA2 -0.409 3.551 3.960 0.001 0.000 0.310 85 G HA3 -0.409 3.551 3.960 0.001 0.000 0.310 85 G C 0.898 175.779 174.900 -0.032 0.000 1.183 85 G CA 0.621 45.718 45.100 -0.006 0.000 0.979 85 G HN 0.499 nan 8.290 nan 0.000 0.545 86 D N 0.783 121.161 120.400 -0.037 0.000 2.264 86 D HA 0.038 4.679 4.640 0.001 0.000 0.208 86 D C 1.397 177.617 176.300 -0.133 0.000 0.966 86 D CA 0.749 54.708 54.000 -0.068 0.000 0.864 86 D CB -0.007 40.761 40.800 -0.054 0.000 0.933 86 D HN 0.302 nan 8.370 nan 0.000 0.499 87 I N 1.062 121.542 120.570 -0.150 0.000 2.395 87 I HA 0.277 4.448 4.170 0.001 0.000 0.289 87 I C 1.130 177.019 176.117 -0.380 0.000 1.023 87 I CA -0.395 60.744 61.300 -0.268 0.000 1.350 87 I CB 0.948 38.777 38.000 -0.285 0.000 1.409 87 I HN -0.230 nan 8.210 nan 0.000 0.507 88 G N 6.012 114.543 108.800 -0.448 0.000 2.371 88 G HA2 0.484 4.445 3.960 0.001 0.000 0.326 88 G HA3 0.484 4.445 3.960 0.001 0.000 0.326 88 G C -1.457 173.040 174.900 -0.672 0.000 1.127 88 G CA -0.255 44.544 45.100 -0.502 0.000 0.885 88 G HN 0.370 nan 8.290 nan 0.000 0.477 89 Y N 1.535 121.480 120.300 -0.592 0.000 2.328 89 Y HA 0.482 5.032 4.550 0.001 0.000 0.337 89 Y C 0.291 175.655 175.900 -0.893 0.000 1.008 89 Y CA -0.775 56.828 58.100 -0.828 0.000 1.129 89 Y CB 1.523 39.243 38.460 -1.232 0.000 1.185 89 Y HN 0.163 nan 8.280 nan 0.000 0.476 90 I N 5.307 125.746 120.570 -0.218 0.000 2.689 90 I HA 0.427 4.598 4.170 0.001 0.000 0.299 90 I C -0.691 175.686 176.117 0.435 0.000 1.059 90 I CA -1.240 60.131 61.300 0.119 0.000 1.055 90 I CB 1.591 39.680 38.000 0.148 0.000 1.243 90 I HN 0.413 nan 8.210 nan 0.000 0.425 91 L N 2.329 123.847 121.223 0.492 0.000 2.323 91 L HA 0.629 4.969 4.340 0.001 0.000 0.265 91 L C -0.267 176.841 176.870 0.397 0.000 1.012 91 L CA -0.470 54.613 54.840 0.404 0.000 0.820 91 L CB 1.244 43.389 42.059 0.143 0.000 1.334 91 L HN 0.451 nan 8.230 nan 0.000 0.427 92 H N 1.963 121.184 119.070 0.252 0.000 2.517 92 H HA 0.392 4.948 4.556 0.001 0.000 0.317 92 H C 0.475 175.832 175.328 0.047 0.000 1.080 92 H CA -0.172 55.901 56.048 0.042 0.000 1.301 92 H CB 1.811 31.581 29.762 0.014 0.000 1.425 92 H HN 0.844 nan 8.280 nan 0.000 0.471 93 L N 3.072 124.194 121.223 -0.167 0.000 2.201 93 L HA -0.152 4.188 4.340 0.001 0.000 0.212 93 L C 2.432 179.318 176.870 0.027 0.000 1.105 93 L CA 1.035 55.847 54.840 -0.045 0.000 0.775 93 L CB -0.179 41.828 42.059 -0.087 0.000 0.913 93 L HN 0.467 nan 8.230 nan 0.000 0.440 94 S N -0.140 115.625 115.700 0.108 0.000 2.398 94 S HA -0.117 4.354 4.470 0.001 0.000 0.220 94 S C 1.549 176.268 174.600 0.198 0.000 1.046 94 S CA 1.004 59.311 58.200 0.179 0.000 0.953 94 S CB 0.017 63.346 63.200 0.215 0.000 0.856 94 S HN 0.607 nan 8.310 nan 0.000 0.506 95 D N -0.144 120.429 120.400 0.289 0.000 2.369 95 D HA 0.143 4.783 4.640 0.001 0.000 0.211 95 D C 0.261 176.630 176.300 0.115 0.000 1.077 95 D CA 0.276 54.341 54.000 0.108 0.000 0.842 95 D CB -0.514 40.268 40.800 -0.029 0.000 0.947 95 D HN 0.424 nan 8.370 nan 0.000 0.509 96 N N -0.143 118.659 118.700 0.170 0.000 2.965 96 N HA -0.176 4.565 4.740 0.001 0.000 0.232 96 N C -0.204 175.385 175.510 0.133 0.000 0.913 96 N CA 1.110 54.239 53.050 0.131 0.000 0.981 96 N CB -2.109 36.433 38.487 0.092 0.000 1.077 96 N HN 0.520 nan 8.380 nan 0.000 0.589 97 S N 0.900 116.706 115.700 0.176 0.000 2.573 97 S HA 0.448 4.918 4.470 0.001 0.000 0.277 97 S C 0.480 175.121 174.600 0.070 0.000 1.346 97 S CA -0.298 57.983 58.200 0.135 0.000 1.034 97 S CB 1.271 64.586 63.200 0.191 0.000 0.879 97 S HN 0.209 nan 8.310 nan 0.000 0.528 98 I N 2.175 122.598 120.570 -0.245 0.000 2.509 98 I HA 0.472 4.642 4.170 0.001 0.000 0.293 98 I C -1.013 174.769 176.117 -0.558 0.000 1.020 98 I CA -0.670 60.478 61.300 -0.253 0.000 1.088 98 I CB 1.142 38.921 38.000 -0.369 0.000 1.267 98 I HN 0.735 nan 8.210 nan 0.000 0.430 99 Y N 3.822 124.104 120.300 -0.031 0.000 2.581 99 Y HA 0.587 5.138 4.550 0.001 0.000 0.345 99 Y C 0.104 175.896 175.900 -0.180 0.000 1.036 99 Y CA -0.974 57.085 58.100 -0.067 0.000 1.042 99 Y CB 1.773 40.244 38.460 0.017 0.000 1.289 99 Y HN 0.359 nan 8.280 nan 0.000 0.471 100 R N 1.231 121.689 120.500 -0.069 0.000 2.532 100 R HA 0.803 5.144 4.340 0.001 0.000 0.295 100 R C -1.164 175.025 176.300 -0.185 0.000 0.968 100 R CA -0.971 54.968 56.100 -0.269 0.000 0.916 100 R CB 1.886 32.004 30.300 -0.303 0.000 1.124 100 R HN 0.554 nan 8.270 nan 0.000 0.463 101 V N -1.574 118.182 119.914 -0.264 0.000 3.078 101 V HA 0.439 4.559 4.120 0.001 0.000 0.311 101 V C -1.019 174.942 176.094 -0.223 0.000 1.138 101 V CA -1.102 61.073 62.300 -0.209 0.000 1.007 101 V CB 2.224 33.924 31.823 -0.205 0.000 1.045 101 V HN 0.636 nan 8.190 nan 0.000 0.432 102 D N 1.795 122.089 120.400 -0.176 0.000 2.339 102 D HA 0.351 4.991 4.640 0.001 0.000 0.241 102 D C 1.000 177.197 176.300 -0.173 0.000 1.183 102 D CA -0.084 53.819 54.000 -0.161 0.000 0.859 102 D CB 1.274 42.001 40.800 -0.123 0.000 1.067 102 D HN 0.640 nan 8.370 nan 0.000 0.484 103 L N 2.968 124.078 121.223 -0.189 0.000 2.353 103 L HA -0.018 4.322 4.340 0.001 0.000 0.220 103 L C 2.153 178.950 176.870 -0.121 0.000 1.133 103 L CA 1.152 55.881 54.840 -0.185 0.000 0.798 103 L CB 0.060 41.952 42.059 -0.278 0.000 0.922 103 L HN 0.508 nan 8.230 nan 0.000 0.445 104 G N -1.973 106.760 108.800 -0.112 0.000 3.042 104 G HA2 -0.079 3.881 3.960 0.001 0.000 0.212 104 G HA3 -0.079 3.881 3.960 0.001 0.000 0.212 104 G C 0.028 174.844 174.900 -0.140 0.000 1.166 104 G CA 0.040 45.081 45.100 -0.097 0.000 0.767 104 G HN 0.216 nan 8.290 nan 0.000 0.546 105 D N 0.178 120.477 120.400 -0.168 0.000 3.118 105 D HA 0.172 4.813 4.640 0.001 0.000 0.286 105 D C -0.137 176.037 176.300 -0.211 0.000 1.255 105 D CA -0.462 53.426 54.000 -0.186 0.000 0.748 105 D CB -0.255 40.468 40.800 -0.128 0.000 1.332 105 D HN -0.041 nan 8.370 nan 0.000 0.575 106 L N 1.220 122.264 121.223 -0.299 0.000 2.367 106 L HA 0.413 4.753 4.340 0.001 0.000 0.275 106 L C 0.013 176.762 176.870 -0.201 0.000 1.129 106 L CA 0.216 54.904 54.840 -0.253 0.000 0.839 106 L CB 0.749 42.655 42.059 -0.255 0.000 1.133 106 L HN 0.153 nan 8.230 nan 0.000 0.453 107 D N 2.698 123.014 120.400 -0.140 0.000 2.861 107 D HA 0.080 4.720 4.640 0.001 0.000 0.216 107 D C 0.266 176.487 176.300 -0.131 0.000 1.323 107 D CA -0.590 53.351 54.000 -0.098 0.000 0.917 107 D CB 1.553 42.298 40.800 -0.091 0.000 1.582 107 D HN 0.319 nan 8.370 nan 0.000 0.576 108 I N 3.195 123.690 120.570 -0.125 0.000 2.335 108 I HA -0.204 3.966 4.170 0.001 0.000 0.251 108 I C 2.123 178.147 176.117 -0.156 0.000 1.129 108 I CA 2.514 63.699 61.300 -0.192 0.000 1.402 108 I CB -0.106 37.810 38.000 -0.139 0.000 1.069 108 I HN 0.635 nan 8.210 nan 0.000 0.424 109 T N -3.007 111.490 114.554 -0.095 0.000 3.085 109 T HA -0.006 4.345 4.350 0.001 0.000 0.263 109 T C 1.599 176.261 174.700 -0.062 0.000 1.127 109 T CA 0.901 62.962 62.100 -0.065 0.000 1.103 109 T CB -0.628 68.215 68.868 -0.041 0.000 0.921 109 T HN 0.472 nan 8.240 nan 0.000 0.510 110 S N 1.176 116.825 115.700 -0.085 0.000 2.559 110 S HA 0.314 4.784 4.470 0.001 0.000 0.226 110 S C 0.744 175.300 174.600 -0.074 0.000 1.000 110 S CA -0.865 57.294 58.200 -0.069 0.000 0.948 110 S CB -0.824 62.331 63.200 -0.074 0.000 0.870 110 S HN 0.762 nan 8.310 nan 0.000 0.497 111 I N 0.696 121.194 120.570 -0.120 0.000 2.710 111 I HA 0.339 4.509 4.170 0.001 0.000 0.286 111 I C -0.086 176.074 176.117 0.072 0.000 1.181 111 I CA -0.464 60.773 61.300 -0.105 0.000 1.430 111 I CB 0.519 38.319 38.000 -0.334 0.000 1.367 111 I HN -0.025 nan 8.210 nan 0.000 0.577 112 K N 6.698 127.175 120.400 0.128 0.000 2.316 112 K HA 0.218 4.539 4.320 0.001 0.000 0.267 112 K C -0.962 175.777 176.600 0.231 0.000 1.025 112 K CA -0.647 55.730 56.287 0.151 0.000 0.896 112 K CB 0.577 33.100 32.500 0.039 0.000 1.124 112 K HN 0.569 nan 8.250 nan 0.000 0.451 113 Y N 5.005 125.385 120.300 0.134 0.000 2.632 113 Y HA 0.173 4.723 4.550 0.001 0.000 0.329 113 Y C 1.093 176.890 175.900 -0.171 0.000 1.174 113 Y CA 0.326 58.327 58.100 -0.164 0.000 1.469 113 Y CB 0.432 38.833 38.460 -0.099 0.000 1.242 113 Y HN 0.712 nan 8.280 nan 0.000 0.540 114 I N 2.095 122.166 120.570 -0.832 0.000 4.471 114 I HA 0.706 4.876 4.170 0.001 0.000 0.326 114 I C 0.118 175.752 176.117 -0.805 0.000 1.300 114 I CA 0.061 60.964 61.300 -0.662 0.000 1.237 114 I CB 0.497 38.176 38.000 -0.535 0.000 1.195 114 I HN 0.542 nan 8.210 nan 0.000 0.427 115 A N 1.708 123.875 122.820 -1.089 0.000 2.599 115 A HA 0.632 4.952 4.320 0.001 0.000 0.294 115 A C -2.574 174.781 177.584 -0.381 0.000 1.055 115 A CA -0.705 50.977 52.037 -0.592 0.000 0.683 115 A CB 0.584 19.436 19.000 -0.246 0.000 1.278 115 A HN -0.053 nan 8.150 nan 0.000 0.412 116 P HA 0.058 nan 4.420 nan 0.000 0.236 116 P C 0.423 177.754 177.300 0.051 0.000 1.177 116 P CA 1.413 64.579 63.100 0.109 0.000 0.773 116 P CB 0.266 32.041 31.700 0.125 0.000 0.878 117 S N -2.812 112.891 115.700 0.005 0.000 2.636 117 S HA 0.292 4.763 4.470 0.001 0.000 0.268 117 S C 0.245 174.860 174.600 0.024 0.000 1.159 117 S CA -0.715 57.507 58.200 0.036 0.000 0.815 117 S CB 0.015 63.251 63.200 0.061 0.000 1.130 117 S HN -0.132 nan 8.310 nan 0.000 0.471 118 F N 1.530 121.437 119.950 -0.071 0.000 2.102 118 F HA -0.006 4.521 4.527 0.001 0.000 0.298 118 F C 1.816 177.605 175.800 -0.020 0.000 1.105 118 F CA 2.252 60.197 58.000 -0.092 0.000 1.239 118 F CB -0.261 38.647 39.000 -0.152 0.000 0.991 118 F HN 0.673 nan 8.300 nan 0.000 0.474 119 D N -0.048 120.423 120.400 0.119 0.000 2.178 119 D HA -0.195 4.446 4.640 0.001 0.000 0.202 119 D C 1.983 178.237 176.300 -0.077 0.000 0.974 119 D CA 1.302 55.309 54.000 0.011 0.000 0.841 119 D CB -0.639 40.191 40.800 0.050 0.000 0.953 119 D HN 0.401 nan 8.370 nan 0.000 0.478 120 D N 0.097 120.474 120.400 -0.037 0.000 2.097 120 D HA -0.183 4.457 4.640 0.001 0.000 0.195 120 D C 2.059 178.323 176.300 -0.060 0.000 0.989 120 D CA 0.513 54.490 54.000 -0.038 0.000 0.827 120 D CB -0.193 40.599 40.800 -0.015 0.000 0.966 120 D HN 0.152 nan 8.370 nan 0.000 0.456 121 F N 1.673 121.464 119.950 -0.266 0.000 2.065 121 F HA -0.214 4.314 4.527 0.001 0.000 0.298 121 F C 2.266 177.909 175.800 -0.261 0.000 1.112 121 F CA 1.438 59.252 58.000 -0.309 0.000 1.212 121 F CB -0.701 38.001 39.000 -0.497 0.000 0.975 121 F HN -0.052 nan 8.300 nan 0.000 0.476 122 L N 0.117 120.942 121.223 -0.663 0.000 2.079 122 L HA -0.157 4.184 4.340 0.001 0.000 0.210 122 L C 2.814 179.440 176.870 -0.407 0.000 1.081 122 L CA 1.402 55.818 54.840 -0.708 0.000 0.752 122 L CB -1.583 40.139 42.059 -0.562 0.000 0.896 122 L HN 0.423 nan 8.230 nan 0.000 0.433 123 G N -0.268 108.386 108.800 -0.244 0.000 2.394 123 G HA2 -0.191 3.769 3.960 0.001 0.000 0.214 123 G HA3 -0.191 3.769 3.960 0.001 0.000 0.214 123 G C 1.656 176.517 174.900 -0.065 0.000 1.176 123 G CA 0.294 45.328 45.100 -0.111 0.000 0.786 123 G HN 0.260 nan 8.290 nan 0.000 0.533 124 K N 0.683 121.010 120.400 -0.122 0.000 2.074 124 K HA -0.065 4.255 4.320 0.001 0.000 0.209 124 K C 2.867 179.200 176.600 -0.445 0.000 1.048 124 K CA 1.071 57.191 56.287 -0.279 0.000 0.926 124 K CB -0.264 32.174 32.500 -0.104 0.000 0.713 124 K HN 0.263 nan 8.250 nan 0.000 0.444 125 A N 1.557 124.137 122.820 -0.400 0.000 1.986 125 A HA -0.175 4.145 4.320 0.001 0.000 0.220 125 A C 1.935 179.260 177.584 -0.431 0.000 1.171 125 A CA 1.344 53.017 52.037 -0.606 0.000 0.640 125 A CB -0.541 18.141 19.000 -0.530 0.000 0.811 125 A HN 0.158 nan 8.150 nan 0.000 0.451 126 I N -1.406 119.022 120.570 -0.236 0.000 2.493 126 I HA -0.166 4.004 4.170 0.001 0.000 0.254 126 I C 1.984 178.079 176.117 -0.036 0.000 1.160 126 I CA 1.509 62.743 61.300 -0.110 0.000 1.445 126 I CB -1.688 36.296 38.000 -0.027 0.000 1.086 126 I HN 0.762 nan 8.210 nan 0.000 0.433 127 Y N -0.870 119.297 120.300 -0.222 0.000 2.563 127 Y HA 0.641 5.192 4.550 0.001 0.000 0.250 127 Y C -0.067 175.714 175.900 -0.198 0.000 1.126 127 Y CA -1.215 56.778 58.100 -0.179 0.000 1.231 127 Y CB -0.311 38.072 38.460 -0.127 0.000 1.288 127 Y HN -0.160 nan 8.280 nan 0.000 0.537 128 L N 2.333 123.220 121.223 -0.561 0.000 2.341 128 L HA 0.394 4.735 4.340 0.001 0.000 0.278 128 L C -0.603 175.901 176.870 -0.609 0.000 1.005 128 L CA -0.852 53.658 54.840 -0.550 0.000 0.818 128 L CB 1.465 43.157 42.059 -0.613 0.000 1.259 128 L HN 0.133 nan 8.230 nan 0.000 0.418 129 N N 1.956 120.436 118.700 -0.367 0.000 2.420 129 N HA 0.151 4.892 4.740 0.001 0.000 0.249 129 N C 0.413 175.818 175.510 -0.176 0.000 1.033 129 N CA -0.142 52.730 53.050 -0.296 0.000 0.944 129 N CB 0.514 38.921 38.487 -0.135 0.000 1.113 129 N HN 0.374 nan 8.380 nan 0.000 0.502 130 F N 1.741 121.683 119.950 -0.013 0.000 2.546 130 F HA 0.059 4.586 4.527 0.001 0.000 0.298 130 F C 1.759 177.574 175.800 0.026 0.000 1.120 130 F CA 0.237 58.252 58.000 0.025 0.000 1.456 130 F CB -0.206 38.869 39.000 0.125 0.000 1.088 130 F HN 0.471 nan 8.300 nan 0.000 0.572 131 N N 0.305 119.103 118.700 0.162 0.000 2.463 131 N HA -0.066 4.675 4.740 0.001 0.000 0.181 131 N C 0.284 175.831 175.510 0.060 0.000 1.078 131 N CA 0.428 53.537 53.050 0.099 0.000 0.902 131 N CB 0.109 38.645 38.487 0.082 0.000 0.970 131 N HN 0.047 nan 8.380 nan 0.000 0.451 132 K N 0.000 120.430 120.400 0.050 0.000 2.780 132 K HA 0.000 4.320 4.320 0.001 0.000 0.191 132 K CA 0.000 56.301 56.287 0.024 0.000 0.838 132 K CB 0.000 32.518 32.500 0.031 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543