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 1ccd_1_A DATA FIRST_RESID -2 DATA SEQUENCE SSXDICPGFL QVLEALLLGS ESNYEAALKP FNPASDLQNA GTQLKRLVDT DATA SEQUENCE LPQETRINIV KLTEKILTSP LCEQDLRV 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 0.000 -2 S C 0.000 174.616 174.600 0.026 0.000 0.000 -2 S CA 0.000 58.212 58.200 0.020 0.000 0.000 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.000 2 I N 2.601 123.208 120.570 0.062 0.000 2.268 2 I HA 0.309 4.478 4.170 -0.002 0.000 0.298 2 I C 0.914 177.092 176.117 0.103 0.000 1.185 2 I CA -0.660 60.694 61.300 0.089 0.000 1.548 2 I CB -0.814 37.229 38.000 0.072 0.000 1.492 2 I HN 0.235 nan 8.210 nan 0.000 0.711 3 C N 6.914 126.287 119.300 0.121 0.000 2.409 3 C HA 0.118 4.576 4.460 -0.002 0.000 0.399 3 C C -0.240 174.850 174.990 0.168 0.000 1.505 3 C CA -1.053 58.046 59.018 0.135 0.000 1.435 3 C CB -0.453 27.366 27.740 0.131 0.000 2.462 3 C HN 0.650 nan 8.230 nan 0.000 0.619 4 P HA -0.164 nan 4.420 nan 0.000 0.219 4 P C 1.704 179.086 177.300 0.137 0.000 1.153 4 P CA 2.856 66.021 63.100 0.107 0.000 0.865 4 P CB -0.243 31.504 31.700 0.078 0.000 0.788 5 G N -1.327 107.600 108.800 0.213 0.000 2.402 5 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.216 5 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.216 5 G C 1.372 176.458 174.900 0.309 0.000 1.162 5 G CA 0.183 45.483 45.100 0.333 0.000 0.777 5 G HN 0.150 nan 8.290 nan 0.000 0.539 6 F N 1.017 121.016 119.950 0.082 0.000 2.163 6 F HA 0.201 4.729 4.527 0.001 0.000 0.297 6 F C 2.452 178.263 175.800 0.019 0.000 1.094 6 F CA 0.625 58.623 58.000 -0.004 0.000 1.290 6 F CB -0.272 38.709 39.000 -0.032 0.000 1.017 6 F HN -0.004 nan 8.300 nan 0.000 0.483 7 L N -0.473 120.756 121.223 0.011 0.000 2.141 7 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 7 L C 2.409 179.221 176.870 -0.097 0.000 1.094 7 L CA 1.012 55.796 54.840 -0.093 0.000 0.763 7 L CB -0.557 41.501 42.059 -0.002 0.000 0.908 7 L HN 0.187 nan 8.230 nan 0.000 0.437 8 Q N 0.093 119.882 119.800 -0.019 0.000 1.985 8 Q HA -0.215 4.124 4.340 -0.002 0.000 0.207 8 Q C 2.144 178.135 176.000 -0.015 0.000 0.996 8 Q CA 2.376 58.184 55.803 0.008 0.000 0.851 8 Q CB -0.662 28.117 28.738 0.068 0.000 0.921 8 Q HN 0.240 nan 8.270 nan 0.000 0.418 9 V N 0.425 120.325 119.914 -0.024 0.000 2.287 9 V HA -0.285 3.833 4.120 -0.002 0.000 0.248 9 V C 2.369 178.439 176.094 -0.041 0.000 1.053 9 V CA 1.835 64.145 62.300 0.016 0.000 1.027 9 V CB -0.647 31.194 31.823 0.028 0.000 0.646 9 V HN 0.423 nan 8.190 nan 0.000 0.447 10 L N -0.387 120.697 121.223 -0.232 0.000 2.013 10 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 10 L C 2.517 179.313 176.870 -0.124 0.000 1.073 10 L CA 1.980 56.679 54.840 -0.235 0.000 0.753 10 L CB -0.947 40.874 42.059 -0.397 0.000 0.890 10 L HN 0.454 nan 8.230 nan 0.000 0.432 11 E N -0.603 119.537 120.200 -0.101 0.000 2.396 11 E HA -0.173 4.176 4.350 -0.002 0.000 0.200 11 E C 1.455 178.036 176.600 -0.031 0.000 1.023 11 E CA 0.962 57.329 56.400 -0.054 0.000 0.857 11 E CB 0.108 29.787 29.700 -0.036 0.000 0.775 11 E HN 0.497 nan 8.360 nan 0.000 0.525 12 A N -0.178 122.632 122.820 -0.017 0.000 2.600 12 A HA 0.161 4.479 4.320 -0.002 0.000 0.252 12 A C 1.530 179.112 177.584 -0.002 0.000 1.200 12 A CA -0.397 51.647 52.037 0.011 0.000 0.981 12 A CB 0.184 19.212 19.000 0.047 0.000 1.207 12 A HN 0.163 nan 8.150 nan 0.000 0.577 13 L N -0.565 120.628 121.223 -0.050 0.000 2.007 13 L HA -0.063 4.276 4.340 -0.002 0.000 0.205 13 L C 2.168 178.941 176.870 -0.162 0.000 1.073 13 L CA 1.496 56.206 54.840 -0.217 0.000 0.744 13 L CB -0.294 41.626 42.059 -0.232 0.000 0.898 13 L HN 0.385 nan 8.230 nan 0.000 0.435 14 L N -0.252 120.903 121.223 -0.114 0.000 2.012 14 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 14 L C 2.219 179.051 176.870 -0.062 0.000 1.073 14 L CA 1.966 56.755 54.840 -0.084 0.000 0.748 14 L CB -0.359 41.655 42.059 -0.075 0.000 0.891 14 L HN 0.267 nan 8.230 nan 0.000 0.431 15 L N -2.869 118.325 121.223 -0.048 0.000 2.717 15 L HA 0.346 4.685 4.340 -0.002 0.000 0.239 15 L C 0.944 177.802 176.870 -0.019 0.000 1.086 15 L CA 0.004 54.825 54.840 -0.031 0.000 0.897 15 L CB 0.114 42.159 42.059 -0.024 0.000 1.214 15 L HN 0.184 nan 8.230 nan 0.000 0.508 16 G N -0.112 108.682 108.800 -0.009 0.000 2.420 16 G HA2 0.448 4.407 3.960 -0.002 0.000 0.331 16 G HA3 0.448 4.407 3.960 -0.002 0.000 0.331 16 G C -0.100 174.811 174.900 0.018 0.000 1.168 16 G CA -0.256 44.848 45.100 0.008 0.000 0.936 16 G HN 0.065 nan 8.290 nan 0.000 0.479 17 S N 0.724 116.435 115.700 0.019 0.000 2.516 17 S HA -0.141 4.328 4.470 -0.002 0.000 0.285 17 S C 1.167 175.799 174.600 0.053 0.000 1.312 17 S CA 0.589 58.804 58.200 0.026 0.000 1.026 17 S CB 0.781 63.996 63.200 0.024 0.000 0.801 17 S HN 0.775 nan 8.310 nan 0.000 0.504 18 E N 1.333 121.562 120.200 0.049 0.000 2.147 18 E HA -0.182 4.167 4.350 -0.002 0.000 0.199 18 E C 2.195 178.858 176.600 0.105 0.000 1.005 18 E CA 1.813 58.264 56.400 0.084 0.000 0.810 18 E CB -0.216 29.522 29.700 0.063 0.000 0.736 18 E HN 0.714 nan 8.360 nan 0.000 0.460 19 S N 0.808 116.549 115.700 0.067 0.000 2.343 19 S HA -0.176 4.292 4.470 -0.002 0.000 0.219 19 S C 1.631 176.271 174.600 0.067 0.000 1.033 19 S CA 1.172 59.405 58.200 0.054 0.000 1.014 19 S CB -0.489 62.732 63.200 0.035 0.000 0.915 19 S HN 0.283 nan 8.310 nan 0.000 0.435 20 N N 0.608 119.349 118.700 0.069 0.000 2.096 20 N HA -0.169 4.570 4.740 -0.002 0.000 0.195 20 N C 1.405 176.993 175.510 0.130 0.000 1.017 20 N CA 1.561 54.657 53.050 0.077 0.000 0.870 20 N CB -0.584 37.942 38.487 0.065 0.000 1.024 20 N HN 0.497 nan 8.380 nan 0.000 0.434 21 Y N 1.671 121.974 120.300 0.005 0.000 2.109 21 Y HA -0.038 4.511 4.550 -0.002 0.000 0.281 21 Y C 2.427 178.341 175.900 0.024 0.000 1.113 21 Y CA 1.345 59.450 58.100 0.009 0.000 1.098 21 Y CB -0.699 37.763 38.460 0.003 0.000 0.996 21 Y HN -0.003 nan 8.280 nan 0.000 0.485 22 E N 0.433 120.639 120.200 0.010 0.000 2.095 22 E HA -0.352 3.996 4.350 -0.002 0.000 0.212 22 E C 2.231 178.784 176.600 -0.078 0.000 1.044 22 E CA 1.836 58.189 56.400 -0.078 0.000 0.857 22 E CB -0.508 29.197 29.700 0.008 0.000 0.764 22 E HN 0.544 nan 8.360 nan 0.000 0.462 23 A N 1.169 123.977 122.820 -0.019 0.000 1.865 23 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 23 A C 2.481 180.057 177.584 -0.012 0.000 1.191 23 A CA 2.805 54.836 52.037 -0.010 0.000 0.623 23 A CB -0.977 18.029 19.000 0.011 0.000 0.826 23 A HN 0.400 nan 8.150 nan 0.000 0.444 24 A N -0.483 122.335 122.820 -0.003 0.000 1.997 24 A HA -0.168 4.150 4.320 -0.002 0.000 0.221 24 A C 2.158 179.765 177.584 0.039 0.000 1.172 24 A CA 1.813 53.864 52.037 0.023 0.000 0.645 24 A CB -0.623 18.407 19.000 0.050 0.000 0.813 24 A HN 0.518 nan 8.150 nan 0.000 0.454 25 L N -0.428 120.758 121.223 -0.062 0.000 2.131 25 L HA -0.176 4.163 4.340 -0.002 0.000 0.206 25 L C 2.599 179.508 176.870 0.065 0.000 1.087 25 L CA 1.500 56.328 54.840 -0.020 0.000 0.767 25 L CB -0.593 41.307 42.059 -0.265 0.000 0.917 25 L HN 0.580 nan 8.230 nan 0.000 0.441 26 K N 0.418 120.820 120.400 0.004 0.000 2.107 26 K HA -0.210 4.109 4.320 -0.002 0.000 0.211 26 K C -0.707 175.869 176.600 -0.041 0.000 1.049 26 K CA 1.407 57.688 56.287 -0.010 0.000 0.927 26 K CB -2.095 30.391 32.500 -0.024 0.000 0.714 26 K HN 0.300 nan 8.250 nan 0.000 0.452 27 P HA -0.093 nan 4.420 nan 0.000 0.229 27 P C 0.443 177.386 177.300 -0.595 0.000 1.150 27 P CA 0.939 63.842 63.100 -0.328 0.000 0.765 27 P CB -0.053 31.422 31.700 -0.374 0.000 0.783 28 F N -1.975 117.965 119.950 -0.015 0.000 2.500 28 F HA 0.186 4.711 4.527 -0.003 0.000 0.285 28 F C 0.945 176.737 175.800 -0.014 0.000 1.088 28 F CA 0.217 58.211 58.000 -0.010 0.000 1.432 28 F CB -0.785 38.213 39.000 -0.003 0.000 1.131 28 F HN -0.172 nan 8.300 nan 0.000 0.582 29 N N 0.657 119.423 118.700 0.109 0.000 2.771 29 N HA -0.126 4.613 4.740 -0.002 0.000 0.249 29 N C -2.497 173.050 175.510 0.061 0.000 1.069 29 N CA 0.069 53.150 53.050 0.053 0.000 0.688 29 N CB -1.132 37.363 38.487 0.013 0.000 0.928 29 N HN 0.058 nan 8.380 nan 0.000 0.551 30 P HA 0.259 nan 4.420 nan 0.000 0.269 30 P C -0.190 177.127 177.300 0.029 0.000 1.217 30 P CA -0.086 63.043 63.100 0.048 0.000 0.783 30 P CB 0.456 32.177 31.700 0.035 0.000 0.898 31 A N 1.801 124.636 122.820 0.025 0.000 2.511 31 A HA 0.186 4.505 4.320 -0.002 0.000 0.242 31 A C 1.792 179.387 177.584 0.018 0.000 1.069 31 A CA 0.333 52.381 52.037 0.019 0.000 0.763 31 A CB -0.337 18.673 19.000 0.017 0.000 1.001 31 A HN 0.650 nan 8.150 nan 0.000 0.498 32 S N 1.995 117.704 115.700 0.016 0.000 2.368 32 S HA -0.308 4.161 4.470 -0.002 0.000 0.226 32 S C 1.388 176.000 174.600 0.019 0.000 1.044 32 S CA 1.918 60.128 58.200 0.016 0.000 1.062 32 S CB -0.887 62.321 63.200 0.013 0.000 0.931 32 S HN 0.843 nan 8.310 nan 0.000 0.440 33 D N 2.188 122.599 120.400 0.018 0.000 2.126 33 D HA -0.188 4.451 4.640 -0.002 0.000 0.190 33 D C 2.015 178.330 176.300 0.025 0.000 1.001 33 D CA 1.395 55.407 54.000 0.020 0.000 0.841 33 D CB -0.631 40.179 40.800 0.016 0.000 0.949 33 D HN 0.383 nan 8.370 nan 0.000 0.446 34 L N 1.010 122.248 121.223 0.025 0.000 2.012 34 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 34 L C 2.776 179.669 176.870 0.039 0.000 1.073 34 L CA 1.360 56.218 54.840 0.029 0.000 0.748 34 L CB -1.313 40.760 42.059 0.024 0.000 0.891 34 L HN 0.100 nan 8.230 nan 0.000 0.431 35 Q N -0.404 119.413 119.800 0.029 0.000 2.062 35 Q HA -0.306 4.032 4.340 -0.002 0.000 0.209 35 Q C 2.121 178.155 176.000 0.057 0.000 0.996 35 Q CA 2.257 58.075 55.803 0.024 0.000 0.859 35 Q CB -0.306 28.438 28.738 0.010 0.000 0.920 35 Q HN 0.517 nan 8.270 nan 0.000 0.415 36 N N -0.071 118.659 118.700 0.051 0.000 2.149 36 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 36 N C 1.468 177.018 175.510 0.066 0.000 1.019 36 N CA 1.638 54.721 53.050 0.056 0.000 0.857 36 N CB -0.256 38.253 38.487 0.037 0.000 0.997 36 N HN 0.301 nan 8.380 nan 0.000 0.426 37 A N -0.366 122.492 122.820 0.063 0.000 1.898 37 A HA 0.054 4.373 4.320 -0.002 0.000 0.216 37 A C 2.330 179.968 177.584 0.090 0.000 1.181 37 A CA 1.690 53.763 52.037 0.060 0.000 0.620 37 A CB -1.367 17.663 19.000 0.050 0.000 0.819 37 A HN 0.426 nan 8.150 nan 0.000 0.442 38 G N -0.544 108.343 108.800 0.146 0.000 2.446 38 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 38 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 38 G C 1.600 176.676 174.900 0.294 0.000 1.168 38 G CA 1.809 47.084 45.100 0.293 0.000 0.771 38 G HN 0.482 nan 8.290 nan 0.000 0.551 39 T N 0.232 114.932 114.554 0.244 0.000 2.746 39 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 39 T C 2.233 176.963 174.700 0.050 0.000 1.039 39 T CA 1.466 63.663 62.100 0.161 0.000 1.142 39 T CB -0.311 68.633 68.868 0.127 0.000 0.866 39 T HN 0.389 nan 8.240 nan 0.000 0.444 40 Q N 0.194 120.023 119.800 0.049 0.000 2.112 40 Q HA -0.150 4.189 4.340 -0.002 0.000 0.206 40 Q C 2.258 178.251 176.000 -0.012 0.000 0.987 40 Q CA 1.274 57.087 55.803 0.017 0.000 0.858 40 Q CB -0.293 28.457 28.738 0.020 0.000 0.905 40 Q HN 0.406 nan 8.270 nan 0.000 0.420 41 L N 1.125 122.335 121.223 -0.022 0.000 2.017 41 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 41 L C 2.191 178.981 176.870 -0.134 0.000 1.073 41 L CA 2.131 56.931 54.840 -0.068 0.000 0.745 41 L CB -0.580 41.432 42.059 -0.078 0.000 0.894 41 L HN 0.073 nan 8.230 nan 0.000 0.432 42 K N -0.272 119.997 120.400 -0.218 0.000 2.218 42 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 42 K C 2.118 178.628 176.600 -0.148 0.000 1.046 42 K CA 1.550 57.662 56.287 -0.292 0.000 0.933 42 K CB -0.128 32.155 32.500 -0.361 0.000 0.728 42 K HN 0.335 nan 8.250 nan 0.000 0.454 43 R N -0.489 119.958 120.500 -0.088 0.000 2.055 43 R HA 0.025 4.364 4.340 -0.002 0.000 0.228 43 R C 2.290 178.560 176.300 -0.050 0.000 1.143 43 R CA 1.586 57.654 56.100 -0.052 0.000 0.945 43 R CB -0.529 29.754 30.300 -0.028 0.000 0.841 43 R HN 0.074 nan 8.270 nan 0.000 0.429 44 L N 0.156 121.351 121.223 -0.048 0.000 2.079 44 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 44 L C 2.321 179.162 176.870 -0.049 0.000 1.081 44 L CA 1.239 56.055 54.840 -0.040 0.000 0.752 44 L CB -0.493 41.545 42.059 -0.035 0.000 0.896 44 L HN 0.040 nan 8.230 nan 0.000 0.433 45 V N -0.449 119.424 119.914 -0.069 0.000 2.332 45 V HA -0.316 3.802 4.120 -0.002 0.000 0.248 45 V C 2.042 178.098 176.094 -0.065 0.000 1.055 45 V CA 1.950 64.204 62.300 -0.076 0.000 1.038 45 V CB -0.529 31.226 31.823 -0.114 0.000 0.651 45 V HN 0.464 nan 8.190 nan 0.000 0.450 46 D N 0.061 120.421 120.400 -0.066 0.000 2.263 46 D HA -0.109 4.530 4.640 -0.002 0.000 0.208 46 D C 2.205 178.484 176.300 -0.035 0.000 0.971 46 D CA 1.731 55.701 54.000 -0.049 0.000 0.867 46 D CB -0.156 40.617 40.800 -0.045 0.000 0.929 46 D HN 0.629 nan 8.370 nan 0.000 0.492 47 T N -1.276 113.259 114.554 -0.033 0.000 3.043 47 T HA 0.071 4.420 4.350 -0.002 0.000 0.263 47 T C 1.305 175.992 174.700 -0.022 0.000 1.094 47 T CA 0.059 62.145 62.100 -0.024 0.000 1.127 47 T CB 0.110 68.966 68.868 -0.020 0.000 0.905 47 T HN 0.020 nan 8.240 nan 0.000 0.490 48 L N 1.585 122.793 121.223 -0.026 0.000 2.418 48 L HA 0.413 4.752 4.340 -0.002 0.000 0.265 48 L C -2.369 174.488 176.870 -0.021 0.000 1.143 48 L CA -2.561 52.265 54.840 -0.023 0.000 0.809 48 L CB 0.004 42.047 42.059 -0.027 0.000 1.124 48 L HN -0.138 nan 8.230 nan 0.000 0.456 49 P HA -0.023 nan 4.420 nan 0.000 0.269 49 P C 0.165 177.454 177.300 -0.017 0.000 1.215 49 P CA -0.199 62.891 63.100 -0.016 0.000 0.780 49 P CB 0.570 32.263 31.700 -0.013 0.000 0.898 50 Q N 2.664 122.455 119.800 -0.016 0.000 2.096 50 Q HA -0.299 4.040 4.340 -0.002 0.000 0.208 50 Q C 1.776 177.766 176.000 -0.016 0.000 0.993 50 Q CA 2.274 58.067 55.803 -0.016 0.000 0.862 50 Q CB -0.324 28.406 28.738 -0.013 0.000 0.915 50 Q HN 0.558 nan 8.270 nan 0.000 0.416 51 E N -0.839 119.353 120.200 -0.013 0.000 2.106 51 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 51 E C 1.738 178.330 176.600 -0.014 0.000 0.984 51 E CA 1.679 58.072 56.400 -0.012 0.000 0.806 51 E CB -0.449 29.246 29.700 -0.010 0.000 0.750 51 E HN 0.353 nan 8.360 nan 0.000 0.458 52 T N 1.819 116.364 114.554 -0.015 0.000 2.643 52 T HA -0.126 4.223 4.350 -0.002 0.000 0.264 52 T C 1.983 176.671 174.700 -0.020 0.000 1.045 52 T CA 1.902 63.993 62.100 -0.016 0.000 1.155 52 T CB -0.267 68.591 68.868 -0.017 0.000 0.863 52 T HN 0.281 nan 8.240 nan 0.000 0.420 53 R N 0.757 121.243 120.500 -0.024 0.000 2.117 53 R HA -0.020 4.319 4.340 -0.002 0.000 0.243 53 R C 2.449 178.733 176.300 -0.027 0.000 1.143 53 R CA 1.226 57.309 56.100 -0.029 0.000 0.968 53 R CB -0.717 29.562 30.300 -0.035 0.000 0.863 53 R HN 0.401 nan 8.270 nan 0.000 0.444 54 I N 1.446 122.003 120.570 -0.022 0.000 2.226 54 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 54 I C 1.923 178.029 176.117 -0.018 0.000 1.100 54 I CA 1.411 62.699 61.300 -0.019 0.000 1.374 54 I CB -0.532 37.459 38.000 -0.015 0.000 1.057 54 I HN 0.315 nan 8.210 nan 0.000 0.413 55 N N 0.929 119.620 118.700 -0.016 0.000 2.205 55 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 55 N C 1.897 177.398 175.510 -0.015 0.000 1.015 55 N CA 1.075 54.117 53.050 -0.013 0.000 0.862 55 N CB -0.026 38.454 38.487 -0.011 0.000 0.986 55 N HN 0.341 nan 8.380 nan 0.000 0.429 56 I N 0.096 120.654 120.570 -0.020 0.000 2.394 56 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 56 I C 2.246 178.348 176.117 -0.025 0.000 1.136 56 I CA 0.552 61.839 61.300 -0.023 0.000 1.425 56 I CB -0.170 37.813 38.000 -0.027 0.000 1.079 56 I HN -0.015 nan 8.210 nan 0.000 0.425 57 V N 1.121 121.018 119.914 -0.027 0.000 2.283 57 V HA -0.249 3.870 4.120 -0.002 0.000 0.243 57 V C 2.482 178.565 176.094 -0.019 0.000 1.039 57 V CA 1.920 64.203 62.300 -0.028 0.000 1.016 57 V CB -0.293 31.512 31.823 -0.030 0.000 0.650 57 V HN 0.352 nan 8.190 nan 0.000 0.449 58 K N -0.593 119.798 120.400 -0.014 0.000 2.063 58 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 58 K C 2.019 178.615 176.600 -0.006 0.000 1.048 58 K CA 1.595 57.877 56.287 -0.009 0.000 0.928 58 K CB -0.442 32.054 32.500 -0.007 0.000 0.713 58 K HN 0.268 nan 8.250 nan 0.000 0.442 59 L N 1.537 122.756 121.223 -0.008 0.000 1.990 59 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 59 L C 1.970 178.840 176.870 -0.000 0.000 1.072 59 L CA 2.058 56.896 54.840 -0.004 0.000 0.755 59 L CB -1.118 40.938 42.059 -0.005 0.000 0.889 59 L HN 0.188 nan 8.230 nan 0.000 0.432 60 T N -0.511 114.041 114.554 -0.003 0.000 2.759 60 T HA -0.164 4.185 4.350 -0.002 0.000 0.269 60 T C 1.594 176.300 174.700 0.009 0.000 1.042 60 T CA 1.435 63.538 62.100 0.005 0.000 1.140 60 T CB -0.306 68.559 68.868 -0.005 0.000 0.864 60 T HN 0.381 nan 8.240 nan 0.000 0.455 61 E N 0.676 120.878 120.200 0.003 0.000 2.409 61 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 61 E C 1.938 178.542 176.600 0.008 0.000 1.024 61 E CA 0.683 57.087 56.400 0.005 0.000 0.861 61 E CB -0.024 29.677 29.700 0.002 0.000 0.788 61 E HN 0.279 nan 8.360 nan 0.000 0.521 62 K N 0.155 120.559 120.400 0.007 0.000 2.211 62 K HA 0.115 4.434 4.320 -0.002 0.000 0.201 62 K C 1.929 178.535 176.600 0.010 0.000 1.052 62 K CA 0.249 56.540 56.287 0.007 0.000 0.973 62 K CB 0.043 32.546 32.500 0.004 0.000 0.766 62 K HN 0.072 nan 8.250 nan 0.000 0.466 63 I N 0.060 120.638 120.570 0.013 0.000 2.235 63 I HA -0.160 4.009 4.170 -0.002 0.000 0.241 63 I C 1.760 177.889 176.117 0.020 0.000 1.085 63 I CA 0.764 62.074 61.300 0.017 0.000 1.378 63 I CB -0.183 37.831 38.000 0.022 0.000 1.076 63 I HN -0.014 nan 8.210 nan 0.000 0.415 64 L N 0.607 121.845 121.223 0.024 0.000 2.349 64 L HA -0.132 4.206 4.340 -0.002 0.000 0.220 64 L C 0.879 177.763 176.870 0.023 0.000 1.130 64 L CA 1.598 56.455 54.840 0.029 0.000 0.791 64 L CB -1.023 41.056 42.059 0.035 0.000 0.918 64 L HN 0.475 nan 8.230 nan 0.000 0.444 65 T N -3.934 110.630 114.554 0.017 0.000 3.571 65 T HA 0.207 4.556 4.350 -0.002 0.000 0.292 65 T C 0.216 174.923 174.700 0.011 0.000 0.994 65 T CA -0.391 61.718 62.100 0.014 0.000 0.996 65 T CB 0.204 69.080 68.868 0.013 0.000 1.185 65 T HN 0.172 nan 8.240 nan 0.000 0.482 66 S N 0.307 116.013 115.700 0.011 0.000 2.568 66 S HA 0.593 5.062 4.470 -0.002 0.000 0.302 66 S C -2.603 172.002 174.600 0.009 0.000 1.082 66 S CA -1.732 56.473 58.200 0.009 0.000 1.009 66 S CB 2.050 65.254 63.200 0.008 0.000 1.069 66 S HN -0.144 nan 8.310 nan 0.000 0.500 67 P HA -0.061 nan 4.420 nan 0.000 0.231 67 P C 0.894 178.198 177.300 0.006 0.000 1.154 67 P CA 0.684 63.788 63.100 0.006 0.000 0.762 67 P CB 0.054 31.758 31.700 0.005 0.000 0.790 68 L N -1.995 119.232 121.223 0.007 0.000 2.071 68 L HA -0.073 4.266 4.340 -0.002 0.000 0.201 68 L C 2.358 179.233 176.870 0.008 0.000 1.076 68 L CA 1.586 56.430 54.840 0.007 0.000 0.755 68 L CB -1.455 40.608 42.059 0.007 0.000 0.915 68 L HN 0.099 nan 8.230 nan 0.000 0.445 69 C N 0.406 119.712 119.300 0.010 0.000 2.489 69 C HA -0.103 4.356 4.460 -0.002 0.000 0.279 69 C C 1.274 176.271 174.990 0.013 0.000 1.266 69 C CA 0.114 59.139 59.018 0.013 0.000 1.707 69 C CB -0.822 26.929 27.740 0.018 0.000 2.059 69 C HN 0.519 nan 8.230 nan 0.000 0.481 70 E N 1.841 122.048 120.200 0.013 0.000 1.802 70 E HA 0.278 4.627 4.350 -0.002 0.000 0.265 70 E C -0.452 176.153 176.600 0.009 0.000 1.168 70 E CA 0.255 56.662 56.400 0.012 0.000 1.033 70 E CB -0.692 29.015 29.700 0.013 0.000 1.095 70 E HN 0.567 nan 8.360 nan 0.000 0.436 71 Q N 1.925 121.730 119.800 0.008 0.000 2.354 71 Q HA 0.133 4.472 4.340 -0.002 0.000 0.244 71 Q C -0.230 175.773 176.000 0.006 0.000 0.969 71 Q CA -0.366 55.440 55.803 0.006 0.000 0.885 71 Q CB 0.774 29.515 28.738 0.005 0.000 1.241 71 Q HN 0.580 nan 8.270 nan 0.000 0.461 72 D N 2.606 123.008 120.400 0.005 0.000 2.499 72 D HA 0.070 4.709 4.640 -0.002 0.000 0.225 72 D C -0.081 176.221 176.300 0.003 0.000 1.124 72 D CA -0.164 53.839 54.000 0.004 0.000 0.938 72 D CB 0.596 41.398 40.800 0.004 0.000 1.014 72 D HN 0.481 nan 8.370 nan 0.000 0.517 73 L N 2.452 123.677 121.223 0.003 0.000 1.960 73 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 73 L C 2.530 179.401 176.870 0.002 0.000 1.090 73 L CA 1.393 56.235 54.840 0.003 0.000 0.759 73 L CB 0.032 42.093 42.059 0.002 0.000 0.892 73 L HN 0.303 nan 8.230 nan 0.000 0.436 74 R N -1.796 118.705 120.500 0.003 0.000 2.142 74 R HA 0.350 4.689 4.340 -0.002 0.000 0.204 74 R C -0.204 176.098 176.300 0.003 0.000 1.059 74 R CA 0.498 56.599 56.100 0.003 0.000 1.055 74 R CB -0.014 30.288 30.300 0.002 0.000 0.976 74 R HN 0.179 nan 8.270 nan 0.000 0.483 75 V N 0.000 119.916 119.914 0.004 0.000 2.409 75 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 75 V CA 0.000 62.302 62.300 0.004 0.000 1.235 75 V CB 0.000 31.825 31.823 0.004 0.000 1.184 75 V HN 0.000 nan 8.190 nan 0.000 0.556