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 2bes_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 G N 3.652 112.420 108.800 -0.053 0.000 2.361 3 G HA2 0.477 4.441 3.960 0.006 0.000 0.260 3 G HA3 0.477 4.441 3.960 0.006 0.000 0.260 3 G C -0.267 174.684 174.900 0.085 0.000 1.261 3 G CA 0.115 45.173 45.100 -0.071 0.000 0.897 3 G HN 0.269 nan 8.290 nan 0.000 0.499 4 M N 1.755 121.531 119.600 0.294 0.000 2.404 4 M HA 0.409 4.892 4.480 0.006 0.000 0.338 4 M C 0.251 176.598 176.300 0.078 0.000 1.150 4 M CA -0.941 54.444 55.300 0.143 0.000 1.016 4 M CB 2.099 34.734 32.600 0.059 0.000 1.672 4 M HN 0.546 nan 8.290 nan 0.000 0.448 5 R N 1.287 121.788 120.500 0.001 0.000 2.390 5 R HA 0.610 4.953 4.340 0.006 0.000 0.291 5 R C -1.517 174.719 176.300 -0.107 0.000 1.070 5 R CA -0.226 55.825 56.100 -0.082 0.000 1.014 5 R CB 0.684 30.918 30.300 -0.110 0.000 1.007 5 R HN 0.567 nan 8.270 nan 0.000 0.466 6 V N 5.764 125.574 119.914 -0.174 0.000 2.524 6 V HA 0.246 4.370 4.120 0.006 0.000 0.297 6 V C -1.263 174.736 176.094 -0.159 0.000 1.035 6 V CA -0.845 61.407 62.300 -0.080 0.000 0.867 6 V CB 1.329 33.152 31.823 -0.000 0.000 1.004 6 V HN 0.684 nan 8.190 nan 0.000 0.426 7 Y N 5.186 125.527 120.300 0.068 0.000 2.365 7 Y HA 0.620 5.172 4.550 0.005 0.000 0.340 7 Y C 0.009 175.946 175.900 0.062 0.000 1.016 7 Y CA -0.374 57.763 58.100 0.063 0.000 1.196 7 Y CB 1.061 39.558 38.460 0.061 0.000 1.167 7 Y HN 0.468 nan 8.280 nan 0.000 0.509 8 L N 3.234 124.562 121.223 0.174 0.000 2.329 8 L HA 0.823 5.167 4.340 0.006 0.000 0.279 8 L C 0.448 177.392 176.870 0.123 0.000 1.014 8 L CA -0.323 54.585 54.840 0.114 0.000 0.814 8 L CB 1.894 43.986 42.059 0.055 0.000 1.257 8 L HN 0.756 nan 8.230 nan 0.000 0.424 9 G N 1.212 110.076 108.800 0.107 0.000 2.571 9 G HA2 0.889 4.853 3.960 0.006 0.000 0.304 9 G HA3 0.889 4.853 3.960 0.006 0.000 0.304 9 G C -1.742 173.196 174.900 0.064 0.000 1.314 9 G CA -0.354 44.825 45.100 0.133 0.000 0.975 9 G HN 0.843 nan 8.290 nan 0.000 0.485 10 A N 1.311 124.120 122.820 -0.019 0.000 2.599 10 A HA 0.685 5.008 4.320 0.006 0.000 0.294 10 A C -0.919 176.499 177.584 -0.277 0.000 1.055 10 A CA -0.508 51.483 52.037 -0.076 0.000 0.683 10 A CB 1.465 20.433 19.000 -0.054 0.000 1.278 10 A HN 0.937 nan 8.150 nan 0.000 0.412 11 D N -0.101 120.218 120.400 -0.134 0.000 2.539 11 D HA 0.222 4.865 4.640 0.006 0.000 0.280 11 D C 1.333 177.517 176.300 -0.193 0.000 1.208 11 D CA 0.308 54.190 54.000 -0.198 0.000 1.088 11 D CB -0.216 40.525 40.800 -0.099 0.000 1.149 11 D HN 0.745 nan 8.370 nan 0.000 0.596 12 H N -1.348 117.683 119.070 -0.064 0.000 2.387 12 H HA -0.018 4.535 4.556 -0.006 0.000 0.299 12 H C 1.546 176.961 175.328 0.145 0.000 1.090 12 H CA 1.440 57.433 56.048 -0.093 0.000 1.332 12 H CB -0.526 28.997 29.762 -0.398 0.000 1.386 12 H HN 0.431 nan 8.280 nan 0.000 0.516 13 A N 1.155 123.927 122.820 -0.079 0.000 2.015 13 A HA 0.063 4.386 4.320 0.006 0.000 0.219 13 A C 2.506 180.134 177.584 0.073 0.000 1.163 13 A CA 1.138 53.227 52.037 0.087 0.000 0.646 13 A CB -0.625 18.364 19.000 -0.019 0.000 0.806 13 A HN 0.595 nan 8.150 nan 0.000 0.448 14 G N -2.874 105.945 108.800 0.031 0.000 3.453 14 G HA2 0.233 4.196 3.960 0.006 0.000 0.263 14 G HA3 0.233 4.196 3.960 0.006 0.000 0.263 14 G C 0.879 175.815 174.900 0.060 0.000 1.060 14 G CA 0.492 45.611 45.100 0.031 0.000 0.793 14 G HN 0.443 nan 8.290 nan 0.000 0.532 15 Y N 1.387 121.697 120.300 0.017 0.000 2.163 15 Y HA -0.054 4.497 4.550 0.002 0.000 0.288 15 Y C 2.464 178.386 175.900 0.037 0.000 1.136 15 Y CA 1.783 59.896 58.100 0.022 0.000 1.147 15 Y CB 0.276 38.796 38.460 0.100 0.000 0.987 15 Y HN 0.164 nan 8.280 nan 0.000 0.509 16 E N 0.184 120.390 120.200 0.011 0.000 2.077 16 E HA -0.194 4.159 4.350 0.006 0.000 0.193 16 E C 2.175 178.694 176.600 -0.135 0.000 0.989 16 E CA 1.219 57.555 56.400 -0.106 0.000 0.800 16 E CB -0.658 29.062 29.700 0.034 0.000 0.746 16 E HN 0.475 nan 8.360 nan 0.000 0.452 17 L N 1.650 122.832 121.223 -0.069 0.000 2.141 17 L HA -0.113 4.230 4.340 0.006 0.000 0.209 17 L C 2.273 179.089 176.870 -0.090 0.000 1.094 17 L CA 1.695 56.499 54.840 -0.059 0.000 0.763 17 L CB -0.358 41.689 42.059 -0.020 0.000 0.908 17 L HN -0.034 nan 8.230 nan 0.000 0.437 18 K N -1.327 118.998 120.400 -0.125 0.000 2.097 18 K HA -0.187 4.137 4.320 0.006 0.000 0.206 18 K C 1.955 178.465 176.600 -0.151 0.000 1.049 18 K CA 1.309 57.521 56.287 -0.125 0.000 0.933 18 K CB 0.010 32.434 32.500 -0.127 0.000 0.717 18 K HN 0.342 nan 8.250 nan 0.000 0.442 19 Q N 0.502 120.151 119.800 -0.251 0.000 2.167 19 Q HA -0.103 4.241 4.340 0.006 0.000 0.202 19 Q C 2.038 177.976 176.000 -0.104 0.000 0.970 19 Q CA 1.349 57.026 55.803 -0.210 0.000 0.855 19 Q CB -0.124 28.428 28.738 -0.310 0.000 0.911 19 Q HN 0.366 nan 8.270 nan 0.000 0.438 20 R N -0.092 120.355 120.500 -0.088 0.000 2.115 20 R HA 0.078 4.421 4.340 0.006 0.000 0.226 20 R C 2.284 178.585 176.300 0.003 0.000 1.100 20 R CA 0.654 56.733 56.100 -0.034 0.000 0.980 20 R CB -0.111 30.167 30.300 -0.037 0.000 0.875 20 R HN 0.202 nan 8.270 nan 0.000 0.445 21 I N 0.291 120.850 120.570 -0.018 0.000 2.353 21 I HA -0.205 3.968 4.170 0.006 0.000 0.248 21 I C 1.980 178.128 176.117 0.052 0.000 1.119 21 I CA 1.075 62.382 61.300 0.012 0.000 1.417 21 I CB -0.032 37.954 38.000 -0.024 0.000 1.078 21 I HN 0.094 nan 8.210 nan 0.000 0.421 22 I N 0.529 121.107 120.570 0.014 0.000 2.226 22 I HA -0.294 3.880 4.170 0.006 0.000 0.245 22 I C 2.584 178.721 176.117 0.033 0.000 1.100 22 I CA 1.458 62.768 61.300 0.017 0.000 1.374 22 I CB -0.282 37.711 38.000 -0.011 0.000 1.057 22 I HN 0.257 nan 8.210 nan 0.000 0.413 23 E N 0.118 120.337 120.200 0.032 0.000 2.106 23 E HA -0.308 4.046 4.350 0.006 0.000 0.192 23 E C 2.120 178.756 176.600 0.059 0.000 0.984 23 E CA 1.339 57.759 56.400 0.034 0.000 0.806 23 E CB -0.015 29.700 29.700 0.025 0.000 0.750 23 E HN 0.549 nan 8.360 nan 0.000 0.458 24 H N -0.123 118.948 119.070 0.002 0.000 2.389 24 H HA -0.003 4.557 4.556 0.007 0.000 0.299 24 H C 1.995 177.351 175.328 0.047 0.000 1.081 24 H CA 1.366 57.423 56.048 0.016 0.000 1.345 24 H CB 0.068 29.835 29.762 0.008 0.000 1.393 24 H HN 0.118 nan 8.280 nan 0.000 0.520 25 L N 0.007 121.312 121.223 0.137 0.000 2.109 25 L HA -0.091 4.253 4.340 0.006 0.000 0.207 25 L C 2.407 179.332 176.870 0.092 0.000 1.086 25 L CA 1.085 56.013 54.840 0.147 0.000 0.760 25 L CB -0.192 41.938 42.059 0.118 0.000 0.910 25 L HN 0.231 nan 8.230 nan 0.000 0.437 26 K N -0.244 120.175 120.400 0.032 0.000 2.057 26 K HA -0.187 4.136 4.320 0.006 0.000 0.206 26 K C 2.058 178.633 176.600 -0.042 0.000 1.050 26 K CA 1.253 57.538 56.287 -0.002 0.000 0.935 26 K CB -0.053 32.444 32.500 -0.005 0.000 0.715 26 K HN 0.368 nan 8.250 nan 0.000 0.439 27 Q N -0.247 119.511 119.800 -0.070 0.000 2.378 27 Q HA -0.054 4.290 4.340 0.006 0.000 0.205 27 Q C 1.011 176.926 176.000 -0.142 0.000 0.954 27 Q CA 1.314 57.054 55.803 -0.105 0.000 0.901 27 Q CB 0.375 29.042 28.738 -0.118 0.000 0.981 27 Q HN 0.352 nan 8.270 nan 0.000 0.483 28 T N -4.454 110.010 114.554 -0.149 0.000 3.176 28 T HA 0.413 4.766 4.350 0.006 0.000 0.263 28 T C 1.042 175.586 174.700 -0.259 0.000 1.021 28 T CA 0.198 62.209 62.100 -0.148 0.000 0.905 28 T CB 0.887 69.700 68.868 -0.091 0.000 1.057 28 T HN 0.301 nan 8.240 nan 0.000 0.558 29 G N 1.425 110.084 108.800 -0.235 0.000 2.157 29 G HA2 -0.201 3.763 3.960 0.006 0.000 0.248 29 G HA3 -0.201 3.763 3.960 0.006 0.000 0.248 29 G C -0.025 174.651 174.900 -0.374 0.000 0.979 29 G CA -0.084 44.835 45.100 -0.301 0.000 0.650 29 G HN 0.699 nan 8.290 nan 0.000 0.529 30 H N -0.047 118.997 119.070 -0.044 0.000 2.523 30 H HA 0.612 5.171 4.556 0.006 0.000 0.345 30 H C -0.217 175.086 175.328 -0.043 0.000 1.261 30 H CA -0.292 55.733 56.048 -0.038 0.000 1.343 30 H CB 1.352 31.099 29.762 -0.024 0.000 1.650 30 H HN 0.275 nan 8.280 nan 0.000 0.591 31 E N 2.411 122.662 120.200 0.085 0.000 2.593 31 E HA 0.227 4.580 4.350 0.006 0.000 0.232 31 E C -2.674 173.899 176.600 -0.045 0.000 1.026 31 E CA -1.999 54.401 56.400 -0.001 0.000 0.772 31 E CB 1.036 30.718 29.700 -0.031 0.000 1.310 31 E HN 0.322 nan 8.360 nan 0.000 0.413 32 P HA 0.235 nan 4.420 nan 0.000 0.279 32 P C -0.414 176.842 177.300 -0.074 0.000 1.239 32 P CA -0.116 62.955 63.100 -0.048 0.000 0.789 32 P CB 1.187 32.884 31.700 -0.005 0.000 0.933 33 I N 2.171 122.676 120.570 -0.108 0.000 2.439 33 I HA 0.211 4.385 4.170 0.006 0.000 0.285 33 I C 0.004 176.149 176.117 0.046 0.000 1.021 33 I CA -0.605 60.658 61.300 -0.062 0.000 1.091 33 I CB 1.796 39.682 38.000 -0.190 0.000 1.242 33 I HN 0.155 nan 8.210 nan 0.000 0.439 34 D N 5.275 125.716 120.400 0.067 0.000 2.325 34 D HA 0.183 4.826 4.640 0.006 0.000 0.251 34 D C 0.440 176.823 176.300 0.139 0.000 1.196 34 D CA -0.192 53.863 54.000 0.091 0.000 0.866 34 D CB 1.275 42.115 40.800 0.068 0.000 1.101 34 D HN 0.553 nan 8.370 nan 0.000 0.476 35 C N 3.030 122.433 119.300 0.173 0.000 2.697 35 C HA 0.541 5.004 4.460 0.006 0.000 0.267 35 C C 1.178 176.324 174.990 0.260 0.000 1.278 35 C CA 0.324 59.466 59.018 0.206 0.000 1.708 35 C CB -1.269 26.602 27.740 0.218 0.000 1.860 35 C HN 0.840 nan 8.230 nan 0.000 0.589 36 G N 0.156 109.074 108.800 0.197 0.000 2.555 36 G HA2 0.377 4.341 3.960 0.006 0.000 0.686 36 G HA3 0.377 4.341 3.960 0.006 0.000 0.686 36 G C -0.591 174.177 174.900 -0.220 0.000 1.275 36 G CA -0.490 44.698 45.100 0.148 0.000 0.871 36 G HN 0.743 nan 8.290 nan 0.000 0.603 37 A N -0.341 122.043 122.820 -0.726 0.000 2.388 37 A HA 0.682 5.005 4.320 0.006 0.000 0.257 37 A C 1.549 179.141 177.584 0.013 0.000 1.095 37 A CA 0.167 51.905 52.037 -0.497 0.000 0.791 37 A CB 0.379 18.956 19.000 -0.705 0.000 1.029 37 A HN 1.321 nan 8.150 nan 0.000 0.489 38 L N 0.679 121.952 121.223 0.082 0.000 2.492 38 L HA 0.119 4.462 4.340 0.006 0.000 0.223 38 L C 1.045 178.015 176.870 0.165 0.000 1.132 38 L CA 0.601 55.537 54.840 0.160 0.000 0.850 38 L CB -0.542 41.590 42.059 0.121 0.000 0.966 38 L HN 0.901 nan 8.230 nan 0.000 0.454 39 R N -2.604 117.857 120.500 -0.066 0.000 2.764 39 R HA 0.291 4.635 4.340 0.006 0.000 0.270 39 R C -1.211 174.645 176.300 -0.741 0.000 1.014 39 R CA -0.882 55.024 56.100 -0.325 0.000 0.904 39 R CB 0.559 30.800 30.300 -0.098 0.000 1.236 39 R HN -0.183 nan 8.270 nan 0.000 0.466 40 Y N 1.480 121.223 120.300 -0.929 0.000 2.465 40 Y HA 0.262 4.810 4.550 -0.003 0.000 0.331 40 Y C -0.768 174.967 175.900 -0.275 0.000 1.102 40 Y CA 0.559 58.273 58.100 -0.644 0.000 1.358 40 Y CB 0.849 39.084 38.460 -0.375 0.000 1.213 40 Y HN 0.710 nan 8.280 nan 0.000 0.525 41 D N 4.989 124.968 120.400 -0.702 0.000 2.386 41 D HA 0.297 4.941 4.640 0.006 0.000 0.247 41 D C 0.339 176.253 176.300 -0.642 0.000 1.336 41 D CA 0.063 53.776 54.000 -0.478 0.000 0.976 41 D CB 1.270 41.949 40.800 -0.202 0.000 1.257 41 D HN 0.696 nan 8.370 nan 0.000 0.570 42 A N 3.323 125.686 122.820 -0.760 0.000 2.084 42 A HA -0.167 4.157 4.320 0.006 0.000 0.221 42 A C 1.260 178.364 177.584 -0.799 0.000 1.161 42 A CA 1.446 52.996 52.037 -0.812 0.000 0.653 42 A CB -0.001 18.789 19.000 -0.349 0.000 0.802 42 A HN 0.557 nan 8.150 nan 0.000 0.457 43 D N -0.059 120.121 120.400 -0.367 0.000 2.379 43 D HA 0.044 4.687 4.640 0.006 0.000 0.208 43 D C -0.058 176.250 176.300 0.014 0.000 1.065 43 D CA 0.273 54.175 54.000 -0.164 0.000 0.848 43 D CB -0.214 40.529 40.800 -0.096 0.000 0.949 43 D HN 0.662 nan 8.370 nan 0.000 0.509 44 D N 1.125 121.586 120.400 0.101 0.000 2.378 44 D HA 0.004 4.647 4.640 0.006 0.000 0.238 44 D C -0.119 176.335 176.300 0.257 0.000 1.180 44 D CA 0.081 54.202 54.000 0.201 0.000 0.895 44 D CB 0.765 41.713 40.800 0.247 0.000 1.192 44 D HN -0.216 nan 8.370 nan 0.000 0.438 45 D N 0.392 120.894 120.400 0.169 0.000 2.193 45 D HA 0.080 4.723 4.640 0.006 0.000 0.244 45 D C 0.688 177.040 176.300 0.087 0.000 1.064 45 D CA -0.521 53.501 54.000 0.036 0.000 0.845 45 D CB 0.744 41.472 40.800 -0.120 0.000 1.148 45 D HN 0.580 nan 8.370 nan 0.000 0.464 46 Y N 1.331 121.713 120.300 0.137 0.000 2.242 46 Y HA 0.057 4.609 4.550 0.004 0.000 0.291 46 Y C -1.113 174.864 175.900 0.129 0.000 1.137 46 Y CA 0.515 58.729 58.100 0.189 0.000 1.181 46 Y CB -2.074 36.429 38.460 0.071 0.000 0.989 46 Y HN 0.247 nan 8.280 nan 0.000 0.527 47 P HA -0.251 nan 4.420 nan 0.000 0.216 47 P C 1.755 179.018 177.300 -0.061 0.000 1.157 47 P CA 2.834 65.884 63.100 -0.082 0.000 0.880 47 P CB -0.200 31.351 31.700 -0.249 0.000 0.791 48 A N -1.549 121.139 122.820 -0.219 0.000 1.933 48 A HA -0.168 4.156 4.320 0.006 0.000 0.218 48 A C 1.995 179.430 177.584 -0.249 0.000 1.175 48 A CA 1.438 53.292 52.037 -0.305 0.000 0.628 48 A CB -1.781 16.919 19.000 -0.500 0.000 0.814 48 A HN 0.136 nan 8.150 nan 0.000 0.444 49 F N -0.475 119.496 119.950 0.035 0.000 2.186 49 F HA -0.181 4.349 4.527 0.004 0.000 0.299 49 F C 2.566 178.402 175.800 0.059 0.000 1.090 49 F CA 1.026 59.058 58.000 0.053 0.000 1.307 49 F CB -0.608 38.434 39.000 0.069 0.000 1.019 49 F HN 0.236 nan 8.300 nan 0.000 0.489 50 C N 0.042 119.485 119.300 0.239 0.000 2.475 50 C HA 0.002 4.465 4.460 0.006 0.000 0.279 50 C C 2.687 177.734 174.990 0.095 0.000 1.322 50 C CA 0.154 59.271 59.018 0.165 0.000 1.734 50 C CB -0.976 26.872 27.740 0.180 0.000 2.005 50 C HN 0.416 nan 8.230 nan 0.000 0.495 51 I N 1.731 122.338 120.570 0.062 0.000 2.394 51 I HA -0.145 4.028 4.170 0.006 0.000 0.251 51 I C 2.708 178.827 176.117 0.003 0.000 1.136 51 I CA 1.409 62.722 61.300 0.020 0.000 1.425 51 I CB -0.386 37.610 38.000 -0.007 0.000 1.079 51 I HN 0.265 nan 8.210 nan 0.000 0.425 52 A N 0.639 123.466 122.820 0.013 0.000 1.897 52 A HA -0.057 4.267 4.320 0.006 0.000 0.215 52 A C 2.522 180.102 177.584 -0.007 0.000 1.181 52 A CA 1.595 53.633 52.037 0.002 0.000 0.620 52 A CB -0.685 18.334 19.000 0.031 0.000 0.821 52 A HN 0.392 nan 8.150 nan 0.000 0.443 53 A N -0.253 122.596 122.820 0.049 0.000 1.929 53 A HA 0.266 4.590 4.320 0.006 0.000 0.216 53 A C 2.445 180.026 177.584 -0.005 0.000 1.176 53 A CA 1.793 53.865 52.037 0.059 0.000 0.628 53 A CB -0.828 18.253 19.000 0.134 0.000 0.816 53 A HN 0.936 nan 8.150 nan 0.000 0.444 54 A N -1.120 121.703 122.820 0.007 0.000 1.929 54 A HA -0.007 4.316 4.320 0.006 0.000 0.216 54 A C 2.271 179.825 177.584 -0.050 0.000 1.176 54 A CA 2.071 54.106 52.037 -0.003 0.000 0.628 54 A CB -1.100 17.910 19.000 0.016 0.000 0.816 54 A HN 0.392 nan 8.150 nan 0.000 0.444 55 T N -0.155 114.360 114.554 -0.065 0.000 2.746 55 T HA -0.127 4.227 4.350 0.006 0.000 0.267 55 T C 2.045 176.656 174.700 -0.149 0.000 1.039 55 T CA 1.641 63.691 62.100 -0.082 0.000 1.142 55 T CB -0.213 68.615 68.868 -0.067 0.000 0.866 55 T HN 0.507 nan 8.240 nan 0.000 0.444 56 R N 0.393 120.736 120.500 -0.262 0.000 2.148 56 R HA 0.013 4.356 4.340 0.006 0.000 0.223 56 R C 2.669 178.627 176.300 -0.569 0.000 1.088 56 R CA 1.230 57.033 56.100 -0.495 0.000 0.985 56 R CB -0.397 29.418 30.300 -0.810 0.000 0.880 56 R HN 0.283 nan 8.270 nan 0.000 0.451 57 T N 0.518 114.852 114.554 -0.367 0.000 2.737 57 T HA -0.078 4.275 4.350 0.006 0.000 0.265 57 T C 1.944 176.626 174.700 -0.030 0.000 1.038 57 T CA 1.186 63.236 62.100 -0.083 0.000 1.144 57 T CB -0.070 68.832 68.868 0.057 0.000 0.866 57 T HN -0.015 nan 8.240 nan 0.000 0.434 58 V N 1.628 121.512 119.914 -0.051 0.000 2.427 58 V HA -0.073 4.050 4.120 0.006 0.000 0.248 58 V C 2.715 178.790 176.094 -0.032 0.000 1.051 58 V CA 1.549 63.831 62.300 -0.031 0.000 1.048 58 V CB -0.956 30.849 31.823 -0.031 0.000 0.666 58 V HN 0.513 nan 8.190 nan 0.000 0.456 59 A N -0.767 122.018 122.820 -0.058 0.000 2.206 59 A HA -0.036 4.287 4.320 0.006 0.000 0.211 59 A C 1.134 178.709 177.584 -0.015 0.000 1.158 59 A CA 1.016 53.027 52.037 -0.042 0.000 0.761 59 A CB -0.176 18.787 19.000 -0.063 0.000 0.801 59 A HN 0.492 nan 8.150 nan 0.000 0.473 60 D N -0.154 120.248 120.400 0.002 0.000 2.502 60 D HA 0.337 4.981 4.640 0.006 0.000 0.301 60 D C -3.047 173.300 176.300 0.079 0.000 1.202 60 D CA -2.306 51.735 54.000 0.068 0.000 0.878 60 D CB 0.709 41.607 40.800 0.163 0.000 1.062 60 D HN 0.000 nan 8.370 nan 0.000 0.499 61 P HA 0.253 nan 4.420 nan 0.000 0.266 61 P C 1.015 178.344 177.300 0.047 0.000 1.195 61 P CA 0.624 63.747 63.100 0.037 0.000 0.768 61 P CB 0.983 32.698 31.700 0.024 0.000 0.838 62 G N 1.437 110.260 108.800 0.038 0.000 2.258 62 G HA2 -0.237 3.727 3.960 0.006 0.000 0.233 62 G HA3 -0.237 3.727 3.960 0.006 0.000 0.233 62 G C 0.400 175.324 174.900 0.041 0.000 1.006 62 G CA 0.246 45.367 45.100 0.036 0.000 0.620 62 G HN 0.835 nan 8.290 nan 0.000 0.511 63 S N 0.500 116.248 115.700 0.080 0.000 2.617 63 S HA 0.805 5.278 4.470 0.006 0.000 0.269 63 S C 0.365 175.029 174.600 0.106 0.000 1.292 63 S CA -0.344 57.925 58.200 0.114 0.000 1.010 63 S CB 1.826 65.187 63.200 0.268 0.000 0.944 63 S HN 0.720 nan 8.310 nan 0.000 0.536 64 L N 0.560 121.847 121.223 0.107 0.000 2.260 64 L HA 0.891 5.235 4.340 0.006 0.000 0.265 64 L C 0.595 177.627 176.870 0.271 0.000 1.015 64 L CA -0.937 53.994 54.840 0.152 0.000 0.826 64 L CB 1.898 43.957 42.059 0.001 0.000 1.373 64 L HN 0.944 nan 8.230 nan 0.000 0.450 65 G N 0.170 109.179 108.800 0.347 0.000 2.718 65 G HA2 0.726 4.689 3.960 0.006 0.000 0.295 65 G HA3 0.726 4.689 3.960 0.006 0.000 0.295 65 G C -1.694 173.301 174.900 0.158 0.000 1.421 65 G CA -0.347 44.910 45.100 0.260 0.000 0.902 65 G HN 0.363 nan 8.290 nan 0.000 0.501 66 I N 1.138 121.757 120.570 0.082 0.000 2.512 66 I HA 0.397 4.571 4.170 0.006 0.000 0.287 66 I C -0.217 175.897 176.117 -0.004 0.000 1.069 66 I CA -1.216 60.061 61.300 -0.038 0.000 1.056 66 I CB 2.232 40.204 38.000 -0.046 0.000 1.229 66 I HN 0.429 nan 8.210 nan 0.000 0.429 67 V N 4.990 124.887 119.914 -0.029 0.000 2.513 67 V HA 0.655 4.778 4.120 0.006 0.000 0.299 67 V C -0.781 175.298 176.094 -0.025 0.000 1.035 67 V CA -0.605 61.697 62.300 0.003 0.000 0.889 67 V CB 1.971 33.809 31.823 0.026 0.000 0.988 67 V HN 0.432 nan 8.190 nan 0.000 0.440 68 L N 4.271 125.485 121.223 -0.016 0.000 2.386 68 L HA 1.006 5.350 4.340 0.006 0.000 0.271 68 L C 0.520 177.362 176.870 -0.046 0.000 0.993 68 L CA 0.351 55.172 54.840 -0.032 0.000 0.819 68 L CB 1.313 43.356 42.059 -0.026 0.000 1.294 68 L HN 1.091 nan 8.230 nan 0.000 0.414 69 G N 0.559 109.318 108.800 -0.068 0.000 2.947 69 G HA2 0.498 4.461 3.960 0.006 0.000 0.293 69 G HA3 0.498 4.461 3.960 0.006 0.000 0.293 69 G C 0.455 175.308 174.900 -0.079 0.000 1.243 69 G CA 0.200 45.236 45.100 -0.107 0.000 0.802 69 G HN 0.639 nan 8.290 nan 0.000 0.560 70 G N -0.230 108.516 108.800 -0.091 0.000 2.404 70 G HA2 0.094 4.057 3.960 0.006 0.000 0.214 70 G HA3 0.094 4.057 3.960 0.006 0.000 0.214 70 G C 1.834 176.693 174.900 -0.068 0.000 1.189 70 G CA 2.374 47.443 45.100 -0.051 0.000 0.789 70 G HN 1.349 nan 8.290 nan 0.000 0.533 71 S N -1.575 114.070 115.700 -0.092 0.000 2.506 71 S HA 0.395 4.868 4.470 0.006 0.000 0.219 71 S C 1.869 176.422 174.600 -0.079 0.000 1.031 71 S CA 1.038 59.183 58.200 -0.092 0.000 0.911 71 S CB 0.472 63.614 63.200 -0.098 0.000 0.812 71 S HN 1.577 nan 8.310 nan 0.000 0.497 72 G N 1.941 110.678 108.800 -0.106 0.000 2.176 72 G HA2 -0.307 3.656 3.960 0.006 0.000 0.253 72 G HA3 -0.307 3.656 3.960 0.006 0.000 0.253 72 G C 0.890 175.722 174.900 -0.114 0.000 0.979 72 G CA 0.432 45.475 45.100 -0.095 0.000 0.641 72 G HN 0.450 nan 8.290 nan 0.000 0.530 73 N N 0.762 119.382 118.700 -0.133 0.000 2.220 73 N HA -0.019 4.725 4.740 0.006 0.000 0.182 73 N C 2.423 177.841 175.510 -0.152 0.000 1.023 73 N CA 1.694 54.677 53.050 -0.113 0.000 0.856 73 N CB -0.787 37.647 38.487 -0.089 0.000 0.997 73 N HN 0.485 nan 8.380 nan 0.000 0.429 74 G N 0.877 109.506 108.800 -0.284 0.000 2.462 74 G HA2 -0.215 3.748 3.960 0.006 0.000 0.220 74 G HA3 -0.215 3.748 3.960 0.006 0.000 0.220 74 G C 1.450 176.111 174.900 -0.397 0.000 1.121 74 G CA 0.796 45.645 45.100 -0.418 0.000 0.758 74 G HN 0.298 nan 8.290 nan 0.000 0.559 75 E N 0.422 120.397 120.200 -0.375 0.000 2.076 75 E HA -0.049 4.304 4.350 0.006 0.000 0.190 75 E C 2.626 179.211 176.600 -0.026 0.000 0.979 75 E CA 1.392 57.707 56.400 -0.143 0.000 0.807 75 E CB -0.257 29.366 29.700 -0.129 0.000 0.761 75 E HN 0.695 nan 8.360 nan 0.000 0.454 76 Q N 0.306 120.078 119.800 -0.047 0.000 2.187 76 Q HA 0.006 4.349 4.340 0.006 0.000 0.199 76 Q C 1.873 177.880 176.000 0.012 0.000 0.957 76 Q CA 1.129 56.924 55.803 -0.014 0.000 0.857 76 Q CB -0.460 28.265 28.738 -0.022 0.000 0.929 76 Q HN 0.265 nan 8.270 nan 0.000 0.453 77 I N 1.174 121.752 120.570 0.014 0.000 2.226 77 I HA -0.249 3.925 4.170 0.006 0.000 0.245 77 I C 2.428 178.588 176.117 0.072 0.000 1.100 77 I CA 1.154 62.479 61.300 0.043 0.000 1.374 77 I CB -0.473 37.556 38.000 0.047 0.000 1.057 77 I HN 0.409 nan 8.210 nan 0.000 0.413 78 A N 0.594 123.479 122.820 0.108 0.000 1.902 78 A HA -0.157 4.166 4.320 0.006 0.000 0.217 78 A C 2.513 180.143 177.584 0.077 0.000 1.181 78 A CA 1.820 53.931 52.037 0.123 0.000 0.623 78 A CB -0.883 18.243 19.000 0.211 0.000 0.818 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 A N -0.125 122.735 122.820 0.066 0.000 1.972 79 A HA -0.154 4.169 4.320 0.006 0.000 0.219 79 A C 1.845 179.450 177.584 0.036 0.000 1.169 79 A CA 1.573 53.638 52.037 0.046 0.000 0.635 79 A CB -0.529 18.493 19.000 0.037 0.000 0.810 79 A HN 0.528 nan 8.150 nan 0.000 0.446 80 N N -0.285 118.439 118.700 0.039 0.000 2.494 80 N HA -0.049 4.694 4.740 0.006 0.000 0.182 80 N C 1.042 176.580 175.510 0.047 0.000 1.076 80 N CA 0.581 53.654 53.050 0.039 0.000 0.908 80 N CB 0.000 38.511 38.487 0.040 0.000 0.967 80 N HN 0.285 nan 8.380 nan 0.000 0.449 81 K N 0.470 120.900 120.400 0.049 0.000 2.366 81 K HA 0.107 4.430 4.320 0.006 0.000 0.198 81 K C 0.311 176.933 176.600 0.037 0.000 1.044 81 K CA 0.002 56.319 56.287 0.050 0.000 0.973 81 K CB -0.175 32.351 32.500 0.044 0.000 0.767 81 K HN -0.037 nan 8.250 nan 0.000 0.475 82 V N 4.363 124.293 119.914 0.027 0.000 2.521 82 V HA 0.041 4.165 4.120 0.006 0.000 0.286 82 V C -2.218 173.884 176.094 0.013 0.000 1.034 82 V CA -1.492 60.816 62.300 0.013 0.000 1.045 82 V CB 0.408 32.233 31.823 0.004 0.000 0.974 82 V HN 0.040 nan 8.190 nan 0.000 0.480 83 P HA 0.165 nan 4.420 nan 0.000 0.261 83 P C 0.986 178.283 177.300 -0.006 0.000 1.183 83 P CA 1.456 64.559 63.100 0.005 0.000 0.761 83 P CB 0.437 32.139 31.700 0.004 0.000 0.785 84 G N 2.022 110.816 108.800 -0.010 0.000 2.225 84 G HA2 -0.198 3.766 3.960 0.006 0.000 0.254 84 G HA3 -0.198 3.766 3.960 0.006 0.000 0.254 84 G C 0.414 175.304 174.900 -0.018 0.000 0.988 84 G CA 0.035 45.125 45.100 -0.017 0.000 0.625 84 G HN 0.863 nan 8.290 nan 0.000 0.527 85 A N 0.091 122.907 122.820 -0.007 0.000 2.316 85 A HA 0.826 5.149 4.320 0.006 0.000 0.284 85 A C 0.525 178.109 177.584 -0.000 0.000 1.115 85 A CA -0.050 51.986 52.037 -0.001 0.000 0.812 85 A CB 0.510 19.515 19.000 0.008 0.000 1.064 85 A HN 0.498 nan 8.150 nan 0.000 0.489 86 R N 0.981 121.481 120.500 -0.001 0.000 2.507 86 R HA 0.365 4.708 4.340 0.006 0.000 0.298 86 R C -1.682 174.625 176.300 0.012 0.000 1.087 86 R CA -0.238 55.861 56.100 -0.001 0.000 0.917 86 R CB 1.501 31.784 30.300 -0.028 0.000 1.173 86 R HN 0.663 nan 8.270 nan 0.000 0.472 87 C N 3.463 122.770 119.300 0.011 0.000 2.293 87 C HA 0.743 5.207 4.460 0.006 0.000 0.323 87 C C 0.596 175.582 174.990 -0.006 0.000 1.240 87 C CA -0.229 58.789 59.018 0.000 0.000 1.497 87 C CB -0.170 27.569 27.740 -0.002 0.000 2.171 87 C HN 0.915 nan 8.230 nan 0.000 0.465 88 A N 4.809 127.619 122.820 -0.018 0.000 2.257 88 A HA 0.721 5.044 4.320 0.006 0.000 0.289 88 A C -0.748 176.820 177.584 -0.027 0.000 1.095 88 A CA -0.559 51.474 52.037 -0.008 0.000 0.836 88 A CB 0.518 19.518 19.000 -0.001 0.000 1.111 88 A HN 1.014 nan 8.150 nan 0.000 0.497 89 L N 1.239 122.477 121.223 0.025 0.000 2.262 89 L HA 0.631 4.974 4.340 0.006 0.000 0.288 89 L C 0.267 177.198 176.870 0.101 0.000 1.035 89 L CA 0.090 54.964 54.840 0.057 0.000 0.820 89 L CB 0.892 43.011 42.059 0.099 0.000 1.204 89 L HN 0.707 nan 8.230 nan 0.000 0.424 90 A N 6.431 129.258 122.820 0.011 0.000 2.260 90 A HA 0.443 4.767 4.320 0.006 0.000 0.312 90 A C 0.062 177.686 177.584 0.068 0.000 1.321 90 A CA -0.559 51.445 52.037 -0.054 0.000 0.928 90 A CB -0.026 18.872 19.000 -0.171 0.000 1.158 90 A HN 0.946 nan 8.150 nan 0.000 0.542 91 W N 2.517 123.810 121.300 -0.011 0.000 2.846 91 W HA 0.413 5.080 4.660 0.012 0.000 0.391 91 W C -0.216 176.304 176.519 0.001 0.000 1.011 91 W CA 0.257 57.654 57.345 0.086 0.000 1.832 91 W CB -1.133 28.411 29.460 0.139 0.000 1.151 91 W HN 0.875 nan 8.180 nan 0.000 0.582 92 S N -1.494 113.934 115.700 -0.454 0.000 2.636 92 S HA 0.339 4.812 4.470 0.006 0.000 0.268 92 S C 0.153 174.539 174.600 -0.356 0.000 1.159 92 S CA -0.357 57.576 58.200 -0.445 0.000 0.815 92 S CB 2.102 64.871 63.200 -0.718 0.000 1.130 92 S HN -0.198 nan 8.310 nan 0.000 0.471 93 V N 1.410 121.168 119.914 -0.259 0.000 2.427 93 V HA -0.144 3.979 4.120 0.006 0.000 0.248 93 V C 2.844 178.823 176.094 -0.192 0.000 1.051 93 V CA 2.357 64.547 62.300 -0.183 0.000 1.048 93 V CB -0.969 30.777 31.823 -0.127 0.000 0.666 93 V HN 0.935 nan 8.190 nan 0.000 0.456 94 Q N 0.359 120.009 119.800 -0.249 0.000 2.079 94 Q HA -0.199 4.145 4.340 0.006 0.000 0.200 94 Q C 2.363 178.209 176.000 -0.257 0.000 0.974 94 Q CA 2.249 57.914 55.803 -0.230 0.000 0.840 94 Q CB -0.134 28.463 28.738 -0.235 0.000 0.898 94 Q HN 0.809 nan 8.270 nan 0.000 0.430 95 T N -2.123 112.206 114.554 -0.376 0.000 2.951 95 T HA 0.090 4.444 4.350 0.006 0.000 0.268 95 T C 1.813 176.397 174.700 -0.193 0.000 1.073 95 T CA 0.798 62.706 62.100 -0.321 0.000 1.134 95 T CB -0.220 68.343 68.868 -0.510 0.000 0.884 95 T HN 0.313 nan 8.240 nan 0.000 0.479 96 A N 1.800 124.513 122.820 -0.178 0.000 1.898 96 A HA 0.414 4.737 4.320 0.006 0.000 0.216 96 A C 2.784 180.384 177.584 0.025 0.000 1.181 96 A CA 1.593 53.598 52.037 -0.053 0.000 0.620 96 A CB -1.309 17.663 19.000 -0.047 0.000 0.819 96 A HN 0.699 nan 8.150 nan 0.000 0.442 97 A N -0.397 122.396 122.820 -0.045 0.000 1.898 97 A HA 0.054 4.378 4.320 0.006 0.000 0.216 97 A C 2.086 179.630 177.584 -0.067 0.000 1.181 97 A CA 1.337 53.350 52.037 -0.040 0.000 0.620 97 A CB -0.517 18.442 19.000 -0.068 0.000 0.819 97 A HN 0.447 nan 8.150 nan 0.000 0.442 98 L N -0.834 120.306 121.223 -0.139 0.000 2.291 98 L HA -0.080 4.264 4.340 0.006 0.000 0.214 98 L C 2.944 179.743 176.870 -0.118 0.000 1.120 98 L CA 0.598 55.291 54.840 -0.245 0.000 0.799 98 L CB -0.395 41.469 42.059 -0.324 0.000 0.925 98 L HN 0.437 nan 8.230 nan 0.000 0.446 99 A N 0.116 122.920 122.820 -0.028 0.000 1.902 99 A HA -0.162 4.161 4.320 0.006 0.000 0.217 99 A C 2.394 180.030 177.584 0.086 0.000 1.181 99 A CA 1.229 53.292 52.037 0.043 0.000 0.623 99 A CB -0.259 18.789 19.000 0.079 0.000 0.818 99 A HN 0.232 nan 8.150 nan 0.000 0.443 100 R N -0.501 120.064 120.500 0.109 0.000 2.062 100 R HA -0.046 4.298 4.340 0.006 0.000 0.226 100 R C 2.131 178.567 176.300 0.227 0.000 1.125 100 R CA 1.409 57.581 56.100 0.120 0.000 0.966 100 R CB -0.856 29.479 30.300 0.059 0.000 0.861 100 R HN 0.810 nan 8.270 nan 0.000 0.433 101 E N 0.013 120.304 120.200 0.153 0.000 2.031 101 E HA -0.171 4.182 4.350 0.006 0.000 0.193 101 E C 1.702 178.478 176.600 0.292 0.000 0.994 101 E CA 1.235 57.751 56.400 0.193 0.000 0.800 101 E CB 0.089 29.819 29.700 0.050 0.000 0.752 101 E HN 0.544 nan 8.360 nan 0.000 0.447 102 H N -1.365 117.649 119.070 -0.094 0.000 2.418 102 H HA 0.137 4.697 4.556 0.006 0.000 0.300 102 H C 1.290 176.533 175.328 -0.142 0.000 1.041 102 H CA 0.817 56.562 56.048 -0.505 0.000 1.364 102 H CB 0.284 29.783 29.762 -0.438 0.000 1.439 102 H HN 0.172 nan 8.280 nan 0.000 0.540 103 N N 0.679 119.433 118.700 0.090 0.000 2.353 103 N HA -0.070 4.673 4.740 0.006 0.000 0.185 103 N C 0.128 175.542 175.510 -0.160 0.000 1.098 103 N CA -0.041 53.013 53.050 0.006 0.000 0.872 103 N CB 0.384 38.884 38.487 0.021 0.000 0.970 103 N HN 0.151 nan 8.380 nan 0.000 0.467 104 N N 0.864 119.428 118.700 -0.226 0.000 2.721 104 N HA -0.216 4.528 4.740 0.006 0.000 0.249 104 N C -0.811 174.547 175.510 -0.253 0.000 1.072 104 N CA 0.545 53.281 53.050 -0.524 0.000 0.710 104 N CB -1.230 36.398 38.487 -1.431 0.000 0.993 104 N HN 0.389 nan 8.380 nan 0.000 0.547 105 A N 0.290 123.073 122.820 -0.063 0.000 2.491 105 A HA 0.188 4.511 4.320 0.006 0.000 0.261 105 A C 1.228 178.880 177.584 0.113 0.000 1.101 105 A CA 0.189 52.243 52.037 0.028 0.000 0.772 105 A CB 0.277 19.328 19.000 0.085 0.000 1.043 105 A HN 0.518 nan 8.150 nan 0.000 0.501 106 Q N 1.430 121.276 119.800 0.078 0.000 2.311 106 Q HA 0.216 4.560 4.340 0.006 0.000 0.203 106 Q C -0.411 175.775 176.000 0.310 0.000 0.954 106 Q CA 0.873 56.754 55.803 0.130 0.000 0.885 106 Q CB -0.109 28.664 28.738 0.059 0.000 0.963 106 Q HN 0.724 nan 8.270 nan 0.000 0.471 107 L N -0.089 121.269 121.223 0.226 0.000 2.350 107 L HA 0.589 4.932 4.340 0.006 0.000 0.260 107 L C -0.831 175.954 176.870 -0.143 0.000 1.015 107 L CA -1.099 53.806 54.840 0.109 0.000 0.821 107 L CB 2.068 44.156 42.059 0.049 0.000 1.370 107 L HN 0.027 nan 8.230 nan 0.000 0.416 108 I N -1.771 118.550 120.570 -0.415 0.000 2.769 108 I HA 0.895 5.069 4.170 0.006 0.000 0.298 108 I C -0.183 175.775 176.117 -0.265 0.000 1.128 108 I CA -0.704 60.333 61.300 -0.439 0.000 1.031 108 I CB 2.167 39.683 38.000 -0.807 0.000 1.235 108 I HN 0.507 nan 8.210 nan 0.000 0.423 109 G N 5.097 113.804 108.800 -0.156 0.000 2.371 109 G HA2 0.785 4.748 3.960 0.006 0.000 0.326 109 G HA3 0.785 4.748 3.960 0.006 0.000 0.326 109 G C -0.915 173.946 174.900 -0.065 0.000 1.127 109 G CA -0.715 44.328 45.100 -0.094 0.000 0.885 109 G HN 0.613 nan 8.290 nan 0.000 0.477 110 I N 0.869 121.415 120.570 -0.041 0.000 2.582 110 I HA 0.438 4.611 4.170 0.006 0.000 0.292 110 I C 0.560 176.704 176.117 0.045 0.000 1.066 110 I CA -1.038 60.281 61.300 0.030 0.000 1.053 110 I CB 2.622 40.622 38.000 -0.000 0.000 1.241 110 I HN 0.564 nan 8.210 nan 0.000 0.421 111 G N 2.776 111.631 108.800 0.092 0.000 2.338 111 G HA2 0.396 4.360 3.960 0.006 0.000 0.295 111 G HA3 0.396 4.360 3.960 0.006 0.000 0.295 111 G C 0.858 175.772 174.900 0.023 0.000 1.132 111 G CA -0.223 44.879 45.100 0.003 0.000 0.922 111 G HN 0.921 nan 8.290 nan 0.000 0.427 112 G N 2.011 110.818 108.800 0.011 0.000 2.443 112 G HA2 -0.147 3.817 3.960 0.006 0.000 0.219 112 G HA3 -0.147 3.817 3.960 0.006 0.000 0.219 112 G C 1.622 176.523 174.900 0.001 0.000 1.131 112 G CA 0.121 45.235 45.100 0.025 0.000 0.775 112 G HN 0.606 nan 8.290 nan 0.000 0.547 113 R N -0.541 119.941 120.500 -0.030 0.000 2.297 113 R HA 0.247 4.590 4.340 0.006 0.000 0.197 113 R C 1.854 178.091 176.300 -0.106 0.000 0.943 113 R CA 0.192 56.266 56.100 -0.043 0.000 1.038 113 R CB 0.054 30.337 30.300 -0.028 0.000 0.957 113 R HN 0.264 nan 8.270 nan 0.000 0.484 114 M N -0.468 119.004 119.600 -0.213 0.000 2.516 114 M HA 0.135 4.618 4.480 0.006 0.000 0.259 114 M C 0.215 176.191 176.300 -0.541 0.000 1.146 114 M CA 0.976 56.024 55.300 -0.419 0.000 1.122 114 M CB 0.082 32.316 32.600 -0.611 0.000 1.341 114 M HN 0.043 nan 8.290 nan 0.000 0.478 115 H N -0.723 118.355 119.070 0.013 0.000 2.907 115 H HA 0.456 5.021 4.556 0.016 0.000 0.361 115 H C 0.015 175.343 175.328 0.001 0.000 1.194 115 H CA -0.569 55.486 56.048 0.013 0.000 1.152 115 H CB 0.755 30.523 29.762 0.011 0.000 1.867 115 H HN 0.018 nan 8.280 nan 0.000 0.561 116 T N -2.110 112.527 114.554 0.138 0.000 2.810 116 T HA 0.212 4.566 4.350 0.006 0.000 0.277 116 T C 1.517 176.246 174.700 0.049 0.000 0.973 116 T CA -0.599 61.540 62.100 0.066 0.000 0.949 116 T CB 0.460 69.353 68.868 0.043 0.000 1.075 116 T HN 0.229 nan 8.240 nan 0.000 0.537 117 V N 1.170 121.094 119.914 0.016 0.000 2.307 117 V HA -0.063 4.060 4.120 0.006 0.000 0.245 117 V C 3.158 179.230 176.094 -0.037 0.000 1.045 117 V CA 2.141 64.434 62.300 -0.010 0.000 1.024 117 V CB -1.690 30.125 31.823 -0.012 0.000 0.651 117 V HN 1.057 nan 8.190 nan 0.000 0.449 118 A N -0.329 122.476 122.820 -0.025 0.000 1.933 118 A HA -0.244 4.079 4.320 0.006 0.000 0.218 118 A C 2.175 179.723 177.584 -0.059 0.000 1.175 118 A CA 1.917 53.931 52.037 -0.038 0.000 0.628 118 A CB -0.446 18.546 19.000 -0.014 0.000 0.814 118 A HN 0.634 nan 8.150 nan 0.000 0.444 119 E N -0.430 119.747 120.200 -0.039 0.000 2.107 119 E HA -0.028 4.325 4.350 0.006 0.000 0.191 119 E C 2.257 178.759 176.600 -0.164 0.000 0.982 119 E CA 0.786 57.144 56.400 -0.070 0.000 0.809 119 E CB -0.221 29.480 29.700 0.001 0.000 0.756 119 E HN 0.626 nan 8.360 nan 0.000 0.459 120 A N 0.966 123.706 122.820 -0.135 0.000 1.929 120 A HA -0.088 4.236 4.320 0.006 0.000 0.216 120 A C 2.115 179.584 177.584 -0.191 0.000 1.176 120 A CA 0.793 52.724 52.037 -0.176 0.000 0.628 120 A CB -0.408 18.551 19.000 -0.068 0.000 0.816 120 A HN 0.120 nan 8.150 nan 0.000 0.444 121 L N -0.913 120.181 121.223 -0.216 0.000 2.217 121 L HA -0.097 4.246 4.340 0.006 0.000 0.211 121 L C 2.964 179.673 176.870 -0.267 0.000 1.107 121 L CA 0.772 55.395 54.840 -0.363 0.000 0.783 121 L CB -0.452 41.283 42.059 -0.540 0.000 0.919 121 L HN 0.429 nan 8.230 nan 0.000 0.442 122 A N 0.392 123.110 122.820 -0.170 0.000 1.930 122 A HA -0.123 4.200 4.320 0.006 0.000 0.217 122 A C 2.196 179.715 177.584 -0.108 0.000 1.175 122 A CA 1.186 53.158 52.037 -0.108 0.000 0.627 122 A CB -0.476 18.470 19.000 -0.090 0.000 0.815 122 A HN 0.314 nan 8.150 nan 0.000 0.443 123 I N -0.536 119.942 120.570 -0.154 0.000 2.226 123 I HA -0.201 3.972 4.170 0.006 0.000 0.245 123 I C 2.301 178.375 176.117 -0.072 0.000 1.100 123 I CA 1.002 62.211 61.300 -0.151 0.000 1.374 123 I CB -0.184 37.672 38.000 -0.240 0.000 1.057 123 I HN 0.146 nan 8.210 nan 0.000 0.413 124 V N 0.579 120.446 119.914 -0.078 0.000 2.427 124 V HA -0.274 3.849 4.120 0.006 0.000 0.248 124 V C 2.031 178.155 176.094 0.050 0.000 1.051 124 V CA 1.854 64.154 62.300 0.002 0.000 1.048 124 V CB -0.653 31.140 31.823 -0.051 0.000 0.666 124 V HN 0.396 nan 8.190 nan 0.000 0.456 125 D N 0.643 121.054 120.400 0.019 0.000 2.117 125 D HA -0.135 4.508 4.640 0.006 0.000 0.197 125 D C 2.221 178.542 176.300 0.035 0.000 0.987 125 D CA 1.723 55.758 54.000 0.058 0.000 0.829 125 D CB -0.300 40.546 40.800 0.076 0.000 0.961 125 D HN 0.450 nan 8.370 nan 0.000 0.460 126 A N 0.207 123.041 122.820 0.024 0.000 1.969 126 A HA -0.138 4.186 4.320 0.006 0.000 0.218 126 A C 2.025 179.641 177.584 0.053 0.000 1.169 126 A CA 0.752 52.799 52.037 0.017 0.000 0.635 126 A CB -0.797 18.195 19.000 -0.014 0.000 0.810 126 A HN 0.236 nan 8.150 nan 0.000 0.445 127 F N 1.088 120.993 119.950 -0.075 0.000 2.146 127 F HA -0.110 4.422 4.527 0.009 0.000 0.298 127 F C 2.043 177.807 175.800 -0.060 0.000 1.096 127 F CA 1.912 59.871 58.000 -0.069 0.000 1.275 127 F CB -0.133 38.820 39.000 -0.078 0.000 1.008 127 F HN 0.115 nan 8.300 nan 0.000 0.480 128 V N -2.044 117.737 119.914 -0.221 0.000 3.608 128 V HA 0.098 4.222 4.120 0.006 0.000 0.269 128 V C 1.465 177.456 176.094 -0.171 0.000 1.245 128 V CA 1.459 63.551 62.300 -0.348 0.000 1.138 128 V CB -1.143 30.422 31.823 -0.430 0.000 0.841 128 V HN 0.489 nan 8.190 nan 0.000 0.451 129 T N -3.925 110.577 114.554 -0.087 0.000 2.955 129 T HA 0.156 4.510 4.350 0.006 0.000 0.251 129 T C 0.863 175.545 174.700 -0.029 0.000 1.002 129 T CA 0.496 62.584 62.100 -0.020 0.000 0.970 129 T CB -0.234 68.647 68.868 0.021 0.000 1.091 129 T HN 0.389 nan 8.240 nan 0.000 0.495 130 T N 5.645 120.171 114.554 -0.046 0.000 2.779 130 T HA 0.389 4.743 4.350 0.006 0.000 0.296 130 T C -2.402 172.291 174.700 -0.012 0.000 0.938 130 T CA -0.856 61.230 62.100 -0.022 0.000 1.119 130 T CB 0.996 69.856 68.868 -0.014 0.000 0.891 130 T HN 0.299 nan 8.240 nan 0.000 0.526 131 P HA 0.105 nan 4.420 nan 0.000 0.276 131 P C -0.343 177.036 177.300 0.132 0.000 1.244 131 P CA -0.916 62.216 63.100 0.054 0.000 0.801 131 P CB 0.878 32.593 31.700 0.025 0.000 1.006 132 W N 3.068 124.355 121.300 -0.022 0.000 2.304 132 W HA 0.086 4.750 4.660 0.006 0.000 0.313 132 W C 0.873 177.406 176.519 0.023 0.000 1.323 132 W CA -0.194 57.151 57.345 -0.001 0.000 1.223 132 W CB 0.814 30.274 29.460 -0.001 0.000 1.237 132 W HN 0.513 nan 8.180 nan 0.000 0.535 133 S N 4.385 119.862 115.700 -0.372 0.000 2.402 133 S HA -0.204 4.270 4.470 0.006 0.000 0.229 133 S C 0.995 175.097 174.600 -0.831 0.000 1.021 133 S CA 1.464 59.370 58.200 -0.490 0.000 0.974 133 S CB -0.260 62.823 63.200 -0.195 0.000 0.800 133 S HN 0.736 nan 8.310 nan 0.000 0.484 134 K N 0.167 119.484 120.400 -1.805 0.000 3.341 134 K HA -0.151 4.172 4.320 0.006 0.000 0.305 134 K C 0.214 176.506 176.600 -0.512 0.000 1.270 134 K CA 0.342 55.925 56.287 -1.174 0.000 0.897 134 K CB -2.621 29.508 32.500 -0.619 0.000 1.264 134 K HN 0.665 nan 8.250 nan 0.000 0.468 135 A N 1.360 123.925 122.820 -0.424 0.000 2.462 135 A HA 0.052 4.375 4.320 0.006 0.000 0.243 135 A C 1.447 178.959 177.584 -0.119 0.000 1.076 135 A CA 0.310 52.227 52.037 -0.199 0.000 0.773 135 A CB 0.678 19.583 19.000 -0.158 0.000 1.010 135 A HN 0.393 nan 8.150 nan 0.000 0.493 136 Q N 1.341 121.080 119.800 -0.101 0.000 2.112 136 Q HA -0.269 4.075 4.340 0.006 0.000 0.206 136 Q C 2.124 178.100 176.000 -0.040 0.000 0.987 136 Q CA 2.377 58.152 55.803 -0.047 0.000 0.858 136 Q CB -0.131 28.576 28.738 -0.052 0.000 0.905 136 Q HN 0.894 nan 8.270 nan 0.000 0.420 137 R N -1.315 119.102 120.500 -0.140 0.000 2.092 137 R HA -0.139 4.205 4.340 0.006 0.000 0.231 137 R C 1.800 178.063 176.300 -0.062 0.000 1.119 137 R CA 1.480 57.492 56.100 -0.146 0.000 0.970 137 R CB -0.587 29.563 30.300 -0.250 0.000 0.864 137 R HN 0.371 nan 8.270 nan 0.000 0.440 138 H N 0.610 119.720 119.070 0.067 0.000 2.357 138 H HA -0.069 4.491 4.556 0.006 0.000 0.301 138 H C 1.973 177.474 175.328 0.288 0.000 1.082 138 H CA 1.740 57.902 56.048 0.190 0.000 1.342 138 H CB -0.192 29.751 29.762 0.302 0.000 1.389 138 H HN 0.270 nan 8.280 nan 0.000 0.511 139 Q N 1.285 121.347 119.800 0.436 0.000 2.167 139 Q HA -0.091 4.252 4.340 0.006 0.000 0.202 139 Q C 2.438 178.546 176.000 0.179 0.000 0.970 139 Q CA 1.217 57.231 55.803 0.351 0.000 0.855 139 Q CB -0.038 28.895 28.738 0.324 0.000 0.911 139 Q HN 0.307 nan 8.270 nan 0.000 0.438 140 R N -0.632 119.943 120.500 0.126 0.000 2.075 140 R HA -0.065 4.279 4.340 0.006 0.000 0.232 140 R C 2.083 178.426 176.300 0.073 0.000 1.126 140 R CA 1.382 57.527 56.100 0.075 0.000 0.963 140 R CB 0.031 30.355 30.300 0.040 0.000 0.858 140 R HN 0.157 nan 8.270 nan 0.000 0.435 141 R N -0.049 120.507 120.500 0.092 0.000 2.092 141 R HA -0.007 4.336 4.340 0.006 0.000 0.231 141 R C 2.259 178.601 176.300 0.070 0.000 1.119 141 R CA 1.444 57.592 56.100 0.081 0.000 0.970 141 R CB -0.226 30.137 30.300 0.106 0.000 0.864 141 R HN 0.253 nan 8.270 nan 0.000 0.440 142 I N 0.843 121.462 120.570 0.081 0.000 2.286 142 I HA -0.255 3.919 4.170 0.006 0.000 0.248 142 I C 1.285 177.421 176.117 0.030 0.000 1.115 142 I CA 1.194 62.515 61.300 0.035 0.000 1.392 142 I CB -0.188 37.807 38.000 -0.007 0.000 1.065 142 I HN 0.107 nan 8.210 nan 0.000 0.418 143 D N 0.800 121.229 120.400 0.048 0.000 2.144 143 D HA -0.089 4.555 4.640 0.006 0.000 0.200 143 D C 2.230 178.552 176.300 0.036 0.000 0.978 143 D CA 1.218 55.241 54.000 0.039 0.000 0.833 143 D CB -0.109 40.720 40.800 0.047 0.000 0.961 143 D HN 0.306 nan 8.370 nan 0.000 0.470 144 I N 0.233 120.828 120.570 0.041 0.000 2.252 144 I HA -0.213 3.960 4.170 0.006 0.000 0.245 144 I C 2.190 178.339 176.117 0.055 0.000 1.102 144 I CA 0.507 61.832 61.300 0.041 0.000 1.385 144 I CB -0.042 37.977 38.000 0.032 0.000 1.064 144 I HN 0.013 nan 8.210 nan 0.000 0.414 145 L N 1.013 122.266 121.223 0.049 0.000 2.093 145 L HA -0.055 4.289 4.340 0.006 0.000 0.208 145 L C 2.467 179.377 176.870 0.066 0.000 1.085 145 L CA 1.925 56.806 54.840 0.068 0.000 0.755 145 L CB -0.806 41.280 42.059 0.045 0.000 0.904 145 L HN 0.173 nan 8.230 nan 0.000 0.435 146 A N -0.855 121.983 122.820 0.029 0.000 1.969 146 A HA -0.197 4.126 4.320 0.006 0.000 0.218 146 A C 2.227 179.803 177.584 -0.013 0.000 1.169 146 A CA 1.518 53.555 52.037 -0.000 0.000 0.635 146 A CB -0.534 18.464 19.000 -0.004 0.000 0.810 146 A HN 0.515 nan 8.150 nan 0.000 0.445 147 E N -1.090 119.119 120.200 0.014 0.000 2.107 147 E HA -0.176 4.178 4.350 0.006 0.000 0.191 147 E C 1.678 178.276 176.600 -0.003 0.000 0.982 147 E CA 1.390 57.795 56.400 0.008 0.000 0.809 147 E CB -0.556 29.162 29.700 0.030 0.000 0.756 147 E HN 0.699 nan 8.360 nan 0.000 0.459 148 Y N 0.680 120.926 120.300 -0.090 0.000 2.293 148 Y HA -0.063 4.490 4.550 0.005 0.000 0.291 148 Y C 2.118 177.833 175.900 -0.309 0.000 1.137 148 Y CA 1.897 59.913 58.100 -0.140 0.000 1.202 148 Y CB 0.055 38.453 38.460 -0.104 0.000 0.990 148 Y HN 0.136 nan 8.280 nan 0.000 0.537 149 E N 0.145 120.115 120.200 -0.383 0.000 2.204 149 E HA -0.218 4.136 4.350 0.006 0.000 0.194 149 E C 2.354 178.677 176.600 -0.462 0.000 0.989 149 E CA 0.760 56.833 56.400 -0.544 0.000 0.824 149 E CB -0.082 29.505 29.700 -0.189 0.000 0.756 149 E HN 0.440 nan 8.360 nan 0.000 0.477 150 R N -0.426 119.919 120.500 -0.259 0.000 2.062 150 R HA -0.080 4.263 4.340 0.006 0.000 0.229 150 R C 2.182 178.425 176.300 -0.095 0.000 1.128 150 R CA 1.958 57.983 56.100 -0.125 0.000 0.960 150 R CB -0.089 30.171 30.300 -0.068 0.000 0.855 150 R HN 0.260 nan 8.270 nan 0.000 0.432 151 T N -3.920 110.546 114.554 -0.147 0.000 2.990 151 T HA 0.082 4.435 4.350 0.006 0.000 0.250 151 T C 0.257 174.928 174.700 -0.048 0.000 1.041 151 T CA -0.052 62.013 62.100 -0.059 0.000 1.010 151 T CB 0.049 68.899 68.868 -0.029 0.000 1.003 151 T HN 0.429 nan 8.240 nan 0.000 0.499 152 H N 1.251 120.089 119.070 -0.386 0.000 2.820 152 H HA -0.107 4.453 4.556 0.005 0.000 0.295 152 H C -0.785 174.465 175.328 -0.129 0.000 1.187 152 H CA 1.050 56.744 56.048 -0.591 0.000 1.144 152 H CB -1.785 27.762 29.762 -0.359 0.000 1.354 152 H HN 0.657 nan 8.280 nan 0.000 0.395 153 E N 0.455 120.701 120.200 0.077 0.000 2.055 153 E HA 0.530 4.884 4.350 0.006 0.000 0.274 153 E C 0.140 176.937 176.600 0.328 0.000 0.949 153 E CA -0.151 56.362 56.400 0.188 0.000 0.775 153 E CB 1.125 30.884 29.700 0.099 0.000 1.097 153 E HN 0.418 nan 8.360 nan 0.000 0.404 154 A N 5.521 128.533 122.820 0.320 0.000 2.548 154 A HA 0.159 4.482 4.320 0.006 0.000 0.247 154 A C -1.797 175.826 177.584 0.065 0.000 1.067 154 A CA -0.972 51.141 52.037 0.128 0.000 0.757 154 A CB -0.401 18.613 19.000 0.023 0.000 0.996 154 A HN 0.395 nan 8.150 nan 0.000 0.504 155 P HA 0.323 nan 4.420 nan 0.000 0.275 155 P C -2.504 174.794 177.300 -0.003 0.000 1.228 155 P CA -1.026 62.085 63.100 0.018 0.000 0.786 155 P CB -0.173 31.533 31.700 0.009 0.000 0.927 156 P HA 0.074 nan 4.420 nan 0.000 0.271 156 P C -0.292 177.005 177.300 -0.006 0.000 1.218 156 P CA -0.200 62.901 63.100 0.001 0.000 0.780 156 P CB 0.420 32.124 31.700 0.007 0.000 0.901 157 V N 0.854 120.763 119.914 -0.009 0.000 2.607 157 V HA 0.447 4.570 4.120 0.006 0.000 0.289 157 V C -1.731 174.360 176.094 -0.005 0.000 1.053 157 V CA -1.357 60.937 62.300 -0.010 0.000 0.996 157 V CB -0.608 31.208 31.823 -0.012 0.000 0.995 157 V HN 0.478 nan 8.190 nan 0.000 0.476 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 158 P CB 0.000 31.699 31.700 -0.002 0.000 0.726