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 1h02_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETLcGAELVD ALQFVcGDRG FYFNKPTGYG SSSXXAPQTG IVDEccFRSc DATA SEQUENCE DLRRLEMYcA PLKPAK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 T N -1.149 113.404 114.554 -0.002 0.000 2.870 4 T HA 0.777 5.129 4.350 0.004 0.000 0.277 4 T C -0.223 174.465 174.700 -0.020 0.000 1.000 4 T CA -0.383 61.713 62.100 -0.005 0.000 0.982 4 T CB 1.008 69.885 68.868 0.014 0.000 1.249 4 T HN 0.696 nan 8.240 nan 0.000 0.589 5 L N 0.592 121.795 121.223 -0.033 0.000 2.343 5 L HA 0.630 4.972 4.340 0.004 0.000 0.278 5 L C -0.849 175.988 176.870 -0.054 0.000 0.996 5 L CA -0.767 54.043 54.840 -0.049 0.000 0.831 5 L CB 1.569 43.587 42.059 -0.068 0.000 1.232 5 L HN 0.799 nan 8.230 nan 0.000 0.413 6 c N 1.542 120.119 118.600 -0.039 0.000 3.080 6 c HA 0.871 5.444 4.570 0.004 0.000 0.307 6 c C 1.175 175.247 174.090 -0.029 0.000 1.311 6 c CA 0.078 56.385 56.329 -0.037 0.000 1.533 6 c CB 1.256 43.763 42.510 -0.006 0.000 1.970 6 c HN 1.088 nan 8.230 nan 0.000 0.467 7 G N 1.648 110.430 108.800 -0.030 0.000 2.651 7 G HA2 -0.124 3.839 3.960 0.004 0.000 0.315 7 G HA3 -0.124 3.839 3.960 0.004 0.000 0.315 7 G C 1.239 176.130 174.900 -0.015 0.000 1.258 7 G CA 0.936 46.023 45.100 -0.022 0.000 1.002 7 G HN 1.787 nan 8.290 nan 0.000 0.551 8 A N -0.617 122.197 122.820 -0.010 0.000 1.972 8 A HA 0.061 4.383 4.320 0.004 0.000 0.219 8 A C 2.187 179.761 177.584 -0.017 0.000 1.169 8 A CA 2.374 54.409 52.037 -0.004 0.000 0.635 8 A CB -0.534 18.467 19.000 0.001 0.000 0.810 8 A HN 0.787 nan 8.150 nan 0.000 0.446 9 E N -0.733 119.451 120.200 -0.026 0.000 2.077 9 E HA -0.185 4.167 4.350 0.004 0.000 0.193 9 E C 1.938 178.501 176.600 -0.060 0.000 0.989 9 E CA 1.177 57.552 56.400 -0.041 0.000 0.800 9 E CB -0.283 29.392 29.700 -0.041 0.000 0.746 9 E HN 0.493 nan 8.360 nan 0.000 0.452 10 L N 0.932 122.119 121.223 -0.060 0.000 2.012 10 L HA -0.173 4.170 4.340 0.004 0.000 0.210 10 L C 2.228 179.016 176.870 -0.136 0.000 1.073 10 L CA 1.477 56.263 54.840 -0.089 0.000 0.748 10 L CB -0.413 41.603 42.059 -0.072 0.000 0.891 10 L HN -0.044 nan 8.230 nan 0.000 0.431 11 V N -0.375 119.485 119.914 -0.089 0.000 2.295 11 V HA -0.288 3.835 4.120 0.004 0.000 0.246 11 V C 2.395 178.385 176.094 -0.173 0.000 1.049 11 V CA 1.950 64.156 62.300 -0.158 0.000 1.024 11 V CB -0.856 30.978 31.823 0.019 0.000 0.648 11 V HN 0.442 nan 8.190 nan 0.000 0.447 12 D N 0.195 120.553 120.400 -0.071 0.000 2.123 12 D HA -0.162 4.481 4.640 0.004 0.000 0.196 12 D C 2.214 178.492 176.300 -0.038 0.000 0.992 12 D CA 1.742 55.725 54.000 -0.028 0.000 0.833 12 D CB -0.180 40.612 40.800 -0.014 0.000 0.954 12 D HN 0.418 nan 8.370 nan 0.000 0.455 13 A N 0.326 123.092 122.820 -0.090 0.000 1.902 13 A HA -0.122 4.200 4.320 0.004 0.000 0.217 13 A C 2.490 180.017 177.584 -0.096 0.000 1.181 13 A CA 0.908 52.895 52.037 -0.082 0.000 0.623 13 A CB -0.745 18.190 19.000 -0.108 0.000 0.818 13 A HN 0.268 nan 8.150 nan 0.000 0.443 14 L N -0.937 120.123 121.223 -0.272 0.000 2.093 14 L HA -0.228 4.114 4.340 0.004 0.000 0.208 14 L C 2.903 179.581 176.870 -0.320 0.000 1.085 14 L CA 1.395 55.967 54.840 -0.446 0.000 0.755 14 L CB -0.466 40.957 42.059 -1.059 0.000 0.904 14 L HN 0.491 nan 8.230 nan 0.000 0.435 15 Q N -1.035 118.617 119.800 -0.247 0.000 2.119 15 Q HA -0.223 4.119 4.340 0.004 0.000 0.201 15 Q C 2.132 178.180 176.000 0.079 0.000 0.972 15 Q CA 1.726 57.550 55.803 0.035 0.000 0.847 15 Q CB -0.090 28.704 28.738 0.093 0.000 0.903 15 Q HN 0.434 nan 8.270 nan 0.000 0.433 16 F N 0.069 119.987 119.950 -0.053 0.000 2.128 16 F HA -0.168 4.361 4.527 0.004 0.000 0.295 16 F C 1.984 177.769 175.800 -0.025 0.000 1.100 16 F CA 0.853 58.836 58.000 -0.029 0.000 1.260 16 F CB 0.112 39.090 39.000 -0.037 0.000 1.009 16 F HN -0.204 nan 8.300 nan 0.000 0.476 17 V N -0.916 119.128 119.914 0.217 0.000 2.379 17 V HA -0.294 3.828 4.120 0.004 0.000 0.245 17 V C 2.359 178.469 176.094 0.027 0.000 1.044 17 V CA 1.778 64.156 62.300 0.130 0.000 1.036 17 V CB -0.694 31.181 31.823 0.087 0.000 0.664 17 V HN 0.540 nan 8.190 nan 0.000 0.453 18 c N -0.530 118.086 118.600 0.026 0.000 2.485 18 c HA 0.402 4.974 4.570 0.004 0.000 0.278 18 c C 2.081 176.189 174.090 0.031 0.000 1.356 18 c CA 0.152 56.509 56.329 0.045 0.000 1.747 18 c CB -1.090 41.497 42.510 0.127 0.000 2.001 18 c HN 0.809 nan 8.230 nan 0.000 0.501 19 G N 1.458 110.264 108.800 0.009 0.000 2.622 19 G HA2 -0.377 3.586 3.960 0.004 0.000 0.307 19 G HA3 -0.377 3.586 3.960 0.004 0.000 0.307 19 G C 0.412 175.321 174.900 0.014 0.000 1.226 19 G CA 1.013 46.096 45.100 -0.029 0.000 0.997 19 G HN 0.339 nan 8.290 nan 0.000 0.551 20 D N 0.645 121.040 120.400 -0.009 0.000 2.264 20 D HA 0.032 4.675 4.640 0.004 0.000 0.208 20 D C 2.606 178.909 176.300 0.005 0.000 0.966 20 D CA 0.783 54.782 54.000 -0.003 0.000 0.864 20 D CB -0.132 40.660 40.800 -0.013 0.000 0.933 20 D HN 0.423 nan 8.370 nan 0.000 0.499 21 R N 0.035 120.543 120.500 0.014 0.000 2.115 21 R HA 0.101 4.444 4.340 0.004 0.000 0.230 21 R C 1.272 177.583 176.300 0.018 0.000 1.111 21 R CA 0.866 56.977 56.100 0.019 0.000 0.976 21 R CB -0.232 30.085 30.300 0.027 0.000 0.870 21 R HN 0.200 nan 8.270 nan 0.000 0.445 22 G N 0.310 109.132 108.800 0.037 0.000 2.760 22 G HA2 -0.232 3.730 3.960 0.004 0.000 0.246 22 G HA3 -0.232 3.730 3.960 0.004 0.000 0.246 22 G C -0.438 174.484 174.900 0.036 0.000 1.359 22 G CA -0.184 44.879 45.100 -0.061 0.000 0.861 22 G HN 0.329 nan 8.290 nan 0.000 0.541 23 F N -2.550 117.375 119.950 -0.042 0.000 2.741 23 F HA 0.837 5.367 4.527 0.004 0.000 0.313 23 F C -0.541 175.190 175.800 -0.115 0.000 1.153 23 F CA -1.464 56.431 58.000 -0.175 0.000 0.931 23 F CB 0.847 39.668 39.000 -0.298 0.000 1.335 23 F HN 1.359 nan 8.300 nan 0.000 0.460 24 Y N -1.353 118.974 120.300 0.045 0.000 2.638 24 Y HA 0.781 5.333 4.550 0.003 0.000 0.339 24 Y C -1.098 174.711 175.900 -0.151 0.000 1.084 24 Y CA -1.885 56.216 58.100 0.001 0.000 1.068 24 Y CB 1.107 39.619 38.460 0.086 0.000 1.294 24 Y HN 0.505 nan 8.280 nan 0.000 0.480 25 F N -0.541 119.652 119.950 0.404 0.000 2.712 25 F HA 0.322 4.851 4.527 0.003 0.000 0.297 25 F C 0.114 176.039 175.800 0.207 0.000 1.114 25 F CA -0.240 57.854 58.000 0.158 0.000 1.305 25 F CB 0.317 39.359 39.000 0.070 0.000 1.086 25 F HN 0.376 nan 8.300 nan 0.000 0.599 26 N N 1.189 120.193 118.700 0.507 0.000 2.421 26 N HA 0.213 4.956 4.740 0.004 0.000 0.285 26 N C -0.525 175.265 175.510 0.467 0.000 1.027 26 N CA -0.429 52.847 53.050 0.377 0.000 0.918 26 N CB 1.464 40.091 38.487 0.233 0.000 1.152 26 N HN -0.166 nan 8.380 nan 0.000 0.485 27 K N 2.229 122.882 120.400 0.423 0.000 2.270 27 K HA 0.374 4.697 4.320 0.004 0.000 0.276 27 K C -2.306 174.385 176.600 0.151 0.000 1.023 27 K CA -1.398 55.081 56.287 0.320 0.000 0.955 27 K CB 0.217 32.850 32.500 0.221 0.000 0.975 27 K HN 0.310 nan 8.250 nan 0.000 0.471 28 P HA 0.041 nan 4.420 nan 0.000 0.269 28 P C -0.175 177.137 177.300 0.019 0.000 1.215 28 P CA -0.089 63.008 63.100 -0.005 0.000 0.780 28 P CB 0.860 32.531 31.700 -0.047 0.000 0.898 29 T N -2.023 112.538 114.554 0.013 0.000 2.964 29 T HA 0.432 4.784 4.350 0.004 0.000 0.250 29 T C 0.741 175.454 174.700 0.021 0.000 0.982 29 T CA 0.386 62.497 62.100 0.019 0.000 0.959 29 T CB -0.642 68.236 68.868 0.015 0.000 1.141 29 T HN 0.750 nan 8.240 nan 0.000 0.494 30 G N 1.261 110.076 108.800 0.026 0.000 2.722 30 G HA2 -0.109 3.853 3.960 0.004 0.000 0.686 30 G HA3 -0.109 3.853 3.960 0.004 0.000 0.686 30 G C -0.710 174.240 174.900 0.083 0.000 1.282 30 G CA -0.539 44.596 45.100 0.058 0.000 0.817 30 G HN 0.710 nan 8.290 nan 0.000 0.605 31 Y N 1.665 121.961 120.300 -0.006 0.000 2.511 31 Y HA 0.388 4.941 4.550 0.004 0.000 0.332 31 Y C 1.486 177.386 175.900 -0.001 0.000 1.177 31 Y CA 1.229 59.327 58.100 -0.004 0.000 1.422 31 Y CB 0.859 39.315 38.460 -0.006 0.000 1.271 31 Y HN 2.424 nan 8.280 nan 0.000 0.550 32 G N 3.662 112.167 108.800 -0.492 0.000 2.295 32 G HA2 -0.287 3.676 3.960 0.004 0.000 0.287 32 G HA3 -0.287 3.676 3.960 0.004 0.000 0.287 32 G C 0.242 175.100 174.900 -0.070 0.000 1.055 32 G CA 0.614 45.553 45.100 -0.268 0.000 0.922 32 G HN 0.920 nan 8.290 nan 0.000 0.503 33 S N -1.335 114.315 115.700 -0.084 0.000 2.496 33 S HA 0.724 5.196 4.470 0.004 0.000 0.260 33 S C 2.236 176.813 174.600 -0.038 0.000 1.122 33 S CA 1.066 59.248 58.200 -0.030 0.000 1.019 33 S CB 0.593 63.784 63.200 -0.015 0.000 1.226 33 S HN 1.018 nan 8.310 nan 0.000 0.502 34 S N 0.772 116.460 115.700 -0.019 0.000 2.362 34 S HA 0.158 4.630 4.470 0.004 0.000 0.221 34 S C 0.983 175.571 174.600 -0.020 0.000 1.032 34 S CA 0.409 58.601 58.200 -0.014 0.000 0.973 34 S CB -0.717 62.483 63.200 0.001 0.000 0.849 34 S HN 0.594 nan 8.310 nan 0.000 0.465 39 P HA -0.166 nan 4.420 nan 0.000 0.249 39 P C 0.366 177.696 177.300 0.049 0.000 1.431 39 P CA 0.606 63.729 63.100 0.038 0.000 1.227 39 P CB 0.194 31.916 31.700 0.036 0.000 0.539 40 Q N -0.514 119.318 119.800 0.052 0.000 2.307 40 Q HA 0.392 4.735 4.340 0.004 0.000 0.259 40 Q C -0.620 175.429 176.000 0.082 0.000 0.998 40 Q CA 0.477 56.319 55.803 0.065 0.000 0.923 40 Q CB 0.136 28.910 28.738 0.060 0.000 1.196 40 Q HN 0.274 nan 8.270 nan 0.000 0.416 41 T N 2.109 116.720 114.554 0.096 0.000 2.906 41 T HA 0.911 5.263 4.350 0.004 0.000 0.295 41 T C -0.571 174.210 174.700 0.135 0.000 1.061 41 T CA 0.139 62.302 62.100 0.104 0.000 1.000 41 T CB 1.343 70.272 68.868 0.101 0.000 1.103 41 T HN 0.762 nan 8.240 nan 0.000 0.486 42 G N 1.333 110.198 108.800 0.109 0.000 2.696 42 G HA2 0.320 4.283 3.960 0.004 0.000 0.151 42 G HA3 0.320 4.283 3.960 0.004 0.000 0.151 42 G C 0.573 175.436 174.900 -0.062 0.000 1.197 42 G CA -0.135 45.056 45.100 0.151 0.000 1.053 42 G HN 0.727 nan 8.290 nan 0.000 0.546 43 I N 0.661 120.962 120.570 -0.448 0.000 2.439 43 I HA -0.021 4.151 4.170 0.004 0.000 0.251 43 I C 2.487 178.383 176.117 -0.369 0.000 1.139 43 I CA 0.930 61.797 61.300 -0.722 0.000 1.438 43 I CB -0.010 37.187 38.000 -1.338 0.000 1.085 43 I HN 0.165 nan 8.210 nan 0.000 0.427 44 V N 1.573 121.295 119.914 -0.320 0.000 2.287 44 V HA -0.337 3.785 4.120 0.004 0.000 0.248 44 V C 1.909 177.586 176.094 -0.694 0.000 1.053 44 V CA 2.567 64.575 62.300 -0.487 0.000 1.027 44 V CB -0.939 30.565 31.823 -0.531 0.000 0.646 44 V HN 0.498 nan 8.190 nan 0.000 0.447 45 D N -0.166 119.964 120.400 -0.450 0.000 2.104 45 D HA -0.185 4.458 4.640 0.004 0.000 0.194 45 D C 2.157 178.439 176.300 -0.031 0.000 0.994 45 D CA 1.534 55.448 54.000 -0.144 0.000 0.830 45 D CB -0.165 40.660 40.800 0.041 0.000 0.959 45 D HN 0.559 nan 8.370 nan 0.000 0.452 46 E N -0.907 119.261 120.200 -0.054 0.000 2.158 46 E HA 0.006 4.358 4.350 0.004 0.000 0.191 46 E C 1.208 177.794 176.600 -0.023 0.000 0.982 46 E CA 0.599 57.000 56.400 0.003 0.000 0.823 46 E CB 0.238 29.976 29.700 0.064 0.000 0.766 46 E HN 0.327 nan 8.360 nan 0.000 0.468 47 c N -1.381 117.165 118.600 -0.091 0.000 3.449 47 c HA 0.226 4.799 4.570 0.004 0.000 0.404 47 c C 2.306 176.349 174.090 -0.078 0.000 1.383 47 c CA -0.717 55.565 56.329 -0.079 0.000 1.936 47 c CB -0.356 42.083 42.510 -0.118 0.000 2.738 47 c HN 0.594 nan 8.230 nan 0.000 0.663 48 c N 0.012 118.533 118.600 -0.132 0.000 2.480 48 c HA 0.252 4.825 4.570 0.004 0.000 0.304 48 c C 2.354 176.482 174.090 0.064 0.000 1.399 48 c CA 0.677 56.949 56.329 -0.095 0.000 1.900 48 c CB -1.293 41.087 42.510 -0.216 0.000 2.194 48 c HN 0.474 nan 8.230 nan 0.000 0.550 49 F N 2.901 122.846 119.950 -0.010 0.000 2.186 49 F HA 0.165 4.694 4.527 0.003 0.000 0.299 49 F C 1.762 177.561 175.800 -0.003 0.000 1.090 49 F CA 1.102 59.099 58.000 -0.005 0.000 1.307 49 F CB -0.686 38.314 39.000 0.000 0.000 1.019 49 F HN 0.452 nan 8.300 nan 0.000 0.489 50 R N -1.490 119.115 120.500 0.175 0.000 3.018 50 R HA 0.598 4.941 4.340 0.004 0.000 0.243 50 R C -0.427 175.900 176.300 0.046 0.000 1.315 50 R CA -0.846 55.311 56.100 0.096 0.000 1.039 50 R CB 0.900 31.253 30.300 0.088 0.000 1.315 50 R HN -0.176 nan 8.270 nan 0.000 0.492 51 S N -0.249 115.471 115.700 0.034 0.000 2.537 51 S HA 0.441 4.913 4.470 0.004 0.000 0.275 51 S C -0.044 174.564 174.600 0.013 0.000 1.272 51 S CA -0.615 57.595 58.200 0.016 0.000 1.050 51 S CB 0.027 63.236 63.200 0.015 0.000 0.961 51 S HN 0.636 nan 8.310 nan 0.000 0.496 52 c N 3.389 121.991 118.600 0.003 0.000 2.913 52 c HA 0.944 5.517 4.570 0.004 0.000 0.322 52 c C -0.673 173.418 174.090 0.003 0.000 1.292 52 c CA -0.986 55.348 56.329 0.008 0.000 1.649 52 c CB 0.995 43.511 42.510 0.011 0.000 2.139 52 c HN 0.837 nan 8.230 nan 0.000 0.475 53 D N 0.418 120.823 120.400 0.009 0.000 2.392 53 D HA 0.344 4.987 4.640 0.004 0.000 0.246 53 D C 0.705 177.007 176.300 0.004 0.000 1.013 53 D CA -0.956 53.046 54.000 0.003 0.000 0.993 53 D CB 0.769 41.572 40.800 0.005 0.000 1.219 53 D HN 0.542 nan 8.370 nan 0.000 0.538 54 L N 0.561 121.784 121.223 -0.001 0.000 2.043 54 L HA -0.153 4.190 4.340 0.004 0.000 0.212 54 L C 2.402 179.277 176.870 0.008 0.000 1.075 54 L CA 2.201 57.042 54.840 0.002 0.000 0.752 54 L CB -0.623 41.438 42.059 0.004 0.000 0.891 54 L HN 0.663 nan 8.230 nan 0.000 0.432 55 R N -1.073 119.432 120.500 0.007 0.000 2.115 55 R HA -0.164 4.179 4.340 0.004 0.000 0.230 55 R C 2.516 178.819 176.300 0.005 0.000 1.111 55 R CA 1.446 57.548 56.100 0.004 0.000 0.976 55 R CB -0.370 29.931 30.300 0.002 0.000 0.870 55 R HN 0.323 nan 8.270 nan 0.000 0.445 56 R N 0.595 121.108 120.500 0.021 0.000 2.062 56 R HA -0.002 4.341 4.340 0.004 0.000 0.231 56 R C 2.220 178.580 176.300 0.100 0.000 1.136 56 R CA 1.411 57.539 56.100 0.047 0.000 0.948 56 R CB -1.560 28.777 30.300 0.062 0.000 0.845 56 R HN 0.482 nan 8.270 nan 0.000 0.430 57 L N 1.589 122.863 121.223 0.083 0.000 2.042 57 L HA -0.066 4.277 4.340 0.004 0.000 0.210 57 L C 2.353 179.267 176.870 0.073 0.000 1.076 57 L CA 2.766 57.660 54.840 0.091 0.000 0.749 57 L CB -1.436 40.626 42.059 0.004 0.000 0.893 57 L HN 0.618 nan 8.230 nan 0.000 0.432 58 E N -0.725 119.485 120.200 0.017 0.000 2.265 58 E HA -0.222 4.131 4.350 0.004 0.000 0.196 58 E C 2.125 178.686 176.600 -0.064 0.000 0.996 58 E CA 0.732 57.123 56.400 -0.015 0.000 0.832 58 E CB -0.053 29.642 29.700 -0.009 0.000 0.756 58 E HN 0.554 nan 8.360 nan 0.000 0.491 59 M N -0.356 119.183 119.600 -0.101 0.000 2.549 59 M HA -0.116 4.366 4.480 0.004 0.000 0.260 59 M C 0.563 176.571 176.300 -0.487 0.000 1.076 59 M CA 0.949 56.102 55.300 -0.246 0.000 1.090 59 M CB 0.108 32.537 32.600 -0.285 0.000 1.418 59 M HN 0.196 nan 8.290 nan 0.000 0.486 60 Y N -1.216 118.905 120.300 -0.297 0.000 2.468 60 Y HA 0.126 4.678 4.550 0.003 0.000 0.268 60 Y C 1.031 176.482 175.900 -0.748 0.000 1.177 60 Y CA -0.721 56.974 58.100 -0.675 0.000 1.265 60 Y CB -0.016 38.123 38.460 -0.535 0.000 1.103 60 Y HN 0.099 nan 8.280 nan 0.000 0.522 61 c N 1.670 120.112 118.600 -0.264 0.000 2.637 61 c HA 0.572 5.144 4.570 0.004 0.000 0.418 61 c C 1.246 175.305 174.090 -0.051 0.000 1.319 61 c CA -1.220 55.041 56.329 -0.114 0.000 1.949 61 c CB -0.627 41.865 42.510 -0.029 0.000 2.639 61 c HN 0.533 nan 8.230 nan 0.000 0.594 62 A N 5.516 128.385 122.820 0.082 0.000 2.386 62 A HA 0.502 4.825 4.320 0.004 0.000 0.246 62 A C -1.920 175.729 177.584 0.109 0.000 1.089 62 A CA -0.625 51.537 52.037 0.208 0.000 0.790 62 A CB -0.503 18.591 19.000 0.157 0.000 1.042 62 A HN 0.722 nan 8.150 nan 0.000 0.497 63 P HA 0.149 nan 4.420 nan 0.000 0.273 63 P C 0.354 177.672 177.300 0.031 0.000 1.258 63 P CA -0.099 63.031 63.100 0.050 0.000 0.802 63 P CB 0.153 31.875 31.700 0.037 0.000 1.040 64 L N -2.968 118.265 121.223 0.018 0.000 2.685 64 L HA 0.485 4.828 4.340 0.004 0.000 0.235 64 L C 1.240 178.113 176.870 0.005 0.000 1.070 64 L CA 0.387 55.233 54.840 0.009 0.000 0.888 64 L CB -1.901 40.161 42.059 0.005 0.000 1.203 64 L HN 0.369 nan 8.230 nan 0.000 0.499 65 K N -0.567 119.837 120.400 0.006 0.000 9.996 65 K HA -0.124 4.198 4.320 0.004 0.000 0.474 65 K C -1.790 174.811 176.600 0.001 0.000 0.771 65 K CA 1.354 57.642 56.287 0.002 0.000 1.797 65 K CB -2.641 29.859 32.500 0.000 0.000 0.688 65 K HN 0.391 nan 8.250 nan 0.000 1.063 66 P HA 0.375 nan 4.420 nan 0.000 0.287 66 P C -1.274 176.024 177.300 -0.003 0.000 1.282 66 P CA 0.575 63.674 63.100 -0.002 0.000 0.804 66 P CB 0.218 31.916 31.700 -0.003 0.000 1.323 67 A N -2.164 120.654 122.820 -0.003 0.000 2.408 67 A HA 0.664 4.986 4.320 0.004 0.000 0.295 67 A C -0.325 177.257 177.584 -0.003 0.000 1.040 67 A CA -0.349 51.686 52.037 -0.003 0.000 0.707 67 A CB 0.973 19.971 19.000 -0.004 0.000 1.235 67 A HN 0.583 nan 8.150 nan 0.000 0.418 68 K N 0.000 120.398 120.400 -0.003 0.000 2.780 68 K HA 0.000 4.322 4.320 0.004 0.000 0.191 68 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 68 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 68 K HN 0.000 nan 8.250 nan 0.000 0.543