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 3abm_1_H DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.911 175.900 0.018 0.000 0.000 11 Y CA 0.000 58.141 58.100 0.069 0.000 0.000 11 Y CB 0.000 38.478 38.460 0.031 0.000 0.000 12 Q N 2.247 121.860 119.800 -0.312 0.000 2.389 12 Q HA 0.276 4.616 4.340 -0.000 0.000 0.201 12 Q C 0.039 175.794 176.000 -0.407 0.000 0.956 12 Q CA 0.789 56.457 55.803 -0.225 0.000 0.871 12 Q CB 1.103 29.751 28.738 -0.150 0.000 0.990 12 Q HN 0.584 nan 8.270 nan 0.000 0.554 13 T N -1.003 113.148 114.554 -0.670 0.000 2.787 13 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 13 T C -1.774 172.538 174.700 -0.647 0.000 1.221 13 T CA -0.403 61.368 62.100 -0.549 0.000 1.006 13 T CB 1.492 70.247 68.868 -0.188 0.000 1.328 13 T HN 0.229 nan 8.240 nan 0.000 0.509 14 A N 3.411 126.084 122.820 -0.246 0.000 2.488 14 A HA 0.567 4.887 4.320 -0.000 0.000 0.249 14 A C -2.011 175.583 177.584 0.016 0.000 1.083 14 A CA -0.707 51.287 52.037 -0.072 0.000 0.768 14 A CB -0.530 18.491 19.000 0.035 0.000 1.017 14 A HN 0.624 nan 8.150 nan 0.000 0.496 15 P HA 0.216 nan 4.420 nan 0.000 0.276 15 P C -0.023 177.412 177.300 0.225 0.000 1.261 15 P CA -0.523 62.689 63.100 0.186 0.000 0.800 15 P CB 0.355 32.206 31.700 0.251 0.000 1.066 16 F N 1.228 121.245 119.950 0.112 0.000 2.635 16 F HA -0.005 4.522 4.527 -0.000 0.000 0.379 16 F C 0.315 176.210 175.800 0.159 0.000 1.094 16 F CA 0.634 58.705 58.000 0.119 0.000 1.300 16 F CB 0.203 39.254 39.000 0.085 0.000 1.035 16 F HN 0.165 nan 8.300 nan 0.000 0.581 17 D N 4.064 124.087 120.400 -0.629 0.000 2.549 17 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 17 D C 0.471 176.234 176.300 -0.896 0.000 1.153 17 D CA -0.102 53.625 54.000 -0.456 0.000 0.861 17 D CB 1.843 42.676 40.800 0.056 0.000 1.207 17 D HN 0.571 nan 8.370 nan 0.000 0.543 18 S N 3.554 118.806 115.700 -0.746 0.000 2.507 18 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 18 S C 1.389 175.792 174.600 -0.327 0.000 0.988 18 S CA 0.408 58.322 58.200 -0.476 0.000 0.944 18 S CB -0.091 63.089 63.200 -0.032 0.000 0.762 18 S HN 0.510 nan 8.310 nan 0.000 0.526 19 R N -0.170 120.064 120.500 -0.445 0.000 2.276 19 R HA 0.208 4.548 4.340 -0.000 0.000 0.203 19 R C -0.484 175.287 176.300 -0.883 0.000 1.017 19 R CA 0.629 56.314 56.100 -0.692 0.000 1.010 19 R CB -0.110 29.585 30.300 -1.008 0.000 0.900 19 R HN 0.525 nan 8.270 nan 0.000 0.469 20 F N 0.336 120.237 119.950 -0.082 0.000 2.794 20 F HA 0.287 4.814 4.527 -0.000 0.000 0.353 20 F C -1.878 173.908 175.800 -0.023 0.000 1.371 20 F CA -1.828 56.165 58.000 -0.012 0.000 1.173 20 F CB 1.809 40.825 39.000 0.026 0.000 1.693 20 F HN -0.171 nan 8.300 nan 0.000 0.606 21 P HA 0.048 nan 4.420 nan 0.000 0.249 21 P C -0.269 177.182 177.300 0.252 0.000 1.229 21 P CA 0.650 63.901 63.100 0.253 0.000 0.788 21 P CB 0.526 32.382 31.700 0.259 0.000 1.072 22 N N -0.306 118.514 118.700 0.201 0.000 2.671 22 N HA 0.175 4.915 4.740 -0.000 0.000 0.303 22 N C 1.234 176.831 175.510 0.145 0.000 1.277 22 N CA -0.613 52.532 53.050 0.158 0.000 0.933 22 N CB 0.632 39.199 38.487 0.133 0.000 1.190 22 N HN -0.103 nan 8.380 nan 0.000 0.600 23 Q N -0.163 119.704 119.800 0.113 0.000 2.167 23 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 23 Q C -0.090 175.968 176.000 0.097 0.000 0.970 23 Q CA 0.964 56.824 55.803 0.095 0.000 0.855 23 Q CB -0.030 28.752 28.738 0.073 0.000 0.911 23 Q HN 0.339 nan 8.270 nan 0.000 0.438 24 N N 0.818 119.582 118.700 0.107 0.000 2.406 24 N HA -0.019 4.721 4.740 -0.000 0.000 0.251 24 N C -0.127 175.460 175.510 0.128 0.000 1.069 24 N CA 0.241 53.357 53.050 0.110 0.000 0.947 24 N CB 0.903 39.452 38.487 0.103 0.000 1.111 24 N HN 0.021 nan 8.380 nan 0.000 0.497 25 Q N 1.932 121.798 119.800 0.109 0.000 2.219 25 Q HA 0.106 4.446 4.340 -0.000 0.000 0.209 25 Q C 0.871 176.916 176.000 0.075 0.000 0.854 25 Q CA 0.137 55.988 55.803 0.080 0.000 0.960 25 Q CB 0.264 29.040 28.738 0.064 0.000 1.116 25 Q HN 0.623 nan 8.270 nan 0.000 0.500 26 T N 0.657 115.305 114.554 0.156 0.000 2.720 26 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 26 T C 1.828 176.654 174.700 0.211 0.000 1.037 26 T CA 1.545 63.815 62.100 0.283 0.000 1.144 26 T CB 0.003 69.020 68.868 0.250 0.000 0.864 26 T HN 0.266 nan 8.240 nan 0.000 0.444 27 R N 0.907 121.450 120.500 0.071 0.000 2.148 27 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 27 R C 2.427 178.494 176.300 -0.389 0.000 1.088 27 R CA 0.780 56.905 56.100 0.041 0.000 0.985 27 R CB -0.174 30.234 30.300 0.180 0.000 0.880 27 R HN 0.203 nan 8.270 nan 0.000 0.451 28 N N 0.583 118.775 118.700 -0.847 0.000 2.043 28 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 28 N C 1.835 177.219 175.510 -0.210 0.000 1.037 28 N CA 1.662 54.112 53.050 -1.000 0.000 0.851 28 N CB -0.779 37.359 38.487 -0.581 0.000 1.027 28 N HN 0.345 nan 8.380 nan 0.000 0.422 29 c N 0.833 119.459 118.600 0.043 0.000 2.398 29 c HA -0.115 4.455 4.570 -0.000 0.000 0.276 29 c C 2.630 176.980 174.090 0.433 0.000 1.222 29 c CA 1.185 57.689 56.329 0.292 0.000 1.746 29 c CB -1.867 40.873 42.510 0.383 0.000 2.039 29 c HN 0.698 nan 8.230 nan 0.000 0.470 30 W N 0.852 122.269 121.300 0.195 0.000 2.388 30 W HA -0.095 4.565 4.660 -0.000 0.000 0.294 30 W C 2.333 178.880 176.519 0.046 0.000 1.212 30 W CA 1.572 58.950 57.345 0.056 0.000 1.271 30 W CB -0.658 28.791 29.460 -0.018 0.000 1.126 30 W HN 0.478 nan 8.180 nan 0.000 0.535 31 Q N 1.313 121.143 119.800 0.051 0.000 2.020 31 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 31 Q C 1.932 177.907 176.000 -0.042 0.000 0.982 31 Q CA 2.229 58.000 55.803 -0.052 0.000 0.838 31 Q CB -1.004 27.821 28.738 0.146 0.000 0.899 31 Q HN 0.186 nan 8.270 nan 0.000 0.423 32 N N -0.807 117.954 118.700 0.102 0.000 2.223 32 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 32 N C 1.583 177.218 175.510 0.208 0.000 1.016 32 N CA 1.281 54.450 53.050 0.199 0.000 0.863 32 N CB -0.315 38.363 38.487 0.318 0.000 0.983 32 N HN 0.363 nan 8.380 nan 0.000 0.429 33 Y N 1.930 122.224 120.300 -0.010 0.000 2.200 33 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 33 Y C 2.299 178.078 175.900 -0.202 0.000 1.137 33 Y CA 1.167 59.114 58.100 -0.255 0.000 1.163 33 Y CB -0.360 37.948 38.460 -0.253 0.000 0.988 33 Y HN -0.066 nan 8.280 nan 0.000 0.518 34 L N -0.148 120.923 121.223 -0.254 0.000 1.970 34 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 34 L C 2.237 178.924 176.870 -0.305 0.000 1.071 34 L CA 1.725 56.342 54.840 -0.373 0.000 0.751 34 L CB -0.780 40.952 42.059 -0.546 0.000 0.889 34 L HN 0.176 nan 8.230 nan 0.000 0.432 35 D N -0.262 119.935 120.400 -0.337 0.000 2.149 35 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 35 D C 1.876 177.895 176.300 -0.468 0.000 1.001 35 D CA 1.565 55.233 54.000 -0.553 0.000 0.849 35 D CB -0.369 39.809 40.800 -1.037 0.000 0.939 35 D HN 0.272 nan 8.370 nan 0.000 0.449 36 F N 0.755 120.492 119.950 -0.355 0.000 2.102 36 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 36 F C 2.254 177.846 175.800 -0.346 0.000 1.105 36 F CA 1.658 59.545 58.000 -0.189 0.000 1.239 36 F CB -0.406 38.530 39.000 -0.107 0.000 0.991 36 F HN 0.030 nan 8.300 nan 0.000 0.474 37 H N -0.801 118.051 119.070 -0.363 0.000 2.502 37 H HA 0.123 4.679 4.556 -0.000 0.000 0.283 37 H C 2.229 177.316 175.328 -0.402 0.000 1.015 37 H CA 0.950 56.701 56.048 -0.495 0.000 1.298 37 H CB 0.032 29.506 29.762 -0.479 0.000 1.411 37 H HN 0.184 nan 8.280 nan 0.000 0.556 38 R N -0.562 119.786 120.500 -0.253 0.000 2.062 38 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 38 R C 2.474 178.649 176.300 -0.209 0.000 1.128 38 R CA 1.205 57.187 56.100 -0.196 0.000 0.960 38 R CB -0.709 29.484 30.300 -0.178 0.000 0.855 38 R HN 0.332 nan 8.270 nan 0.000 0.432 39 c N 1.375 119.829 118.600 -0.244 0.000 2.398 39 c HA -0.149 4.421 4.570 -0.000 0.000 0.276 39 c C 2.414 176.336 174.090 -0.280 0.000 1.222 39 c CA 1.160 57.376 56.329 -0.189 0.000 1.746 39 c CB -0.758 41.724 42.510 -0.048 0.000 2.039 39 c HN 0.499 nan 8.230 nan 0.000 0.470 40 E N -0.026 119.861 120.200 -0.522 0.000 2.097 40 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 40 E C 2.311 178.767 176.600 -0.240 0.000 1.000 40 E CA 1.389 57.504 56.400 -0.476 0.000 0.804 40 E CB -0.213 29.078 29.700 -0.682 0.000 0.740 40 E HN 0.641 nan 8.360 nan 0.000 0.454 41 K N 0.019 120.297 120.400 -0.203 0.000 2.025 41 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 41 K C 2.093 178.637 176.600 -0.094 0.000 1.049 41 K CA 1.032 57.246 56.287 -0.122 0.000 0.933 41 K CB -0.101 32.336 32.500 -0.104 0.000 0.714 41 K HN 0.064 nan 8.250 nan 0.000 0.438 42 A N 1.340 124.101 122.820 -0.097 0.000 1.877 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 42 A C 2.100 179.650 177.584 -0.056 0.000 1.186 42 A CA 1.646 53.643 52.037 -0.066 0.000 0.620 42 A CB -0.411 18.553 19.000 -0.059 0.000 0.822 42 A HN 0.263 nan 8.150 nan 0.000 0.443 43 M N -0.329 119.231 119.600 -0.066 0.000 2.117 43 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 43 M C 2.091 178.363 176.300 -0.046 0.000 1.065 43 M CA 2.098 57.367 55.300 -0.051 0.000 1.114 43 M CB -2.160 30.406 32.600 -0.058 0.000 1.361 43 M HN 0.396 nan 8.290 nan 0.000 0.408 44 T N 0.791 115.311 114.554 -0.056 0.000 2.978 44 T HA 0.167 4.517 4.350 -0.000 0.000 0.262 44 T C 1.804 176.483 174.700 -0.033 0.000 1.063 44 T CA 0.897 62.972 62.100 -0.042 0.000 1.140 44 T CB -0.201 68.639 68.868 -0.047 0.000 0.886 44 T HN 0.416 nan 8.240 nan 0.000 0.470 45 A N 2.934 125.731 122.820 -0.038 0.000 2.546 45 A HA -0.154 4.166 4.320 -0.000 0.000 0.190 45 A C 1.595 179.165 177.584 -0.024 0.000 1.102 45 A CA 1.143 53.163 52.037 -0.029 0.000 0.909 45 A CB -0.610 18.370 19.000 -0.032 0.000 0.818 45 A HN 0.391 nan 8.150 nan 0.000 0.557 46 K N 0.912 121.298 120.400 -0.023 0.000 3.007 46 K HA -0.001 4.319 4.320 -0.000 0.000 0.240 46 K C 0.778 177.368 176.600 -0.017 0.000 0.807 46 K CA 0.607 56.883 56.287 -0.018 0.000 0.993 46 K CB -2.057 30.432 32.500 -0.018 0.000 0.856 46 K HN 0.971 nan 8.250 nan 0.000 0.449 47 G N 0.771 109.561 108.800 -0.017 0.000 2.479 47 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.200 47 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.200 47 G C 0.339 175.231 174.900 -0.013 0.000 0.183 47 G CA 0.303 45.395 45.100 -0.014 0.000 1.081 47 G HN 0.685 nan 8.290 nan 0.000 0.495 48 G N 1.199 109.991 108.800 -0.014 0.000 2.336 48 G HA2 0.462 4.422 3.960 -0.000 0.000 0.286 48 G HA3 0.462 4.422 3.960 -0.000 0.000 0.286 48 G C -1.677 173.215 174.900 -0.014 0.000 1.269 48 G CA 0.073 45.166 45.100 -0.013 0.000 0.873 48 G HN 0.654 nan 8.290 nan 0.000 0.494 49 D N 0.330 120.723 120.400 -0.012 0.000 2.412 49 D HA 0.474 5.114 4.640 -0.000 0.000 0.224 49 D C 1.559 177.853 176.300 -0.010 0.000 1.093 49 D CA -0.353 53.643 54.000 -0.008 0.000 0.850 49 D CB 1.516 42.315 40.800 -0.002 0.000 1.046 49 D HN 0.116 nan 8.370 nan 0.000 0.507 50 V N 3.026 122.932 119.914 -0.013 0.000 2.568 50 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 50 V C 2.310 178.417 176.094 0.021 0.000 1.072 50 V CA 2.193 64.481 62.300 -0.020 0.000 1.084 50 V CB -0.491 31.320 31.823 -0.020 0.000 0.676 50 V HN 0.676 nan 8.190 nan 0.000 0.469 51 S N 0.497 116.214 115.700 0.028 0.000 2.547 51 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 51 S C 1.872 176.496 174.600 0.041 0.000 0.980 51 S CA 1.186 59.411 58.200 0.041 0.000 0.941 51 S CB -0.518 62.697 63.200 0.025 0.000 0.763 51 S HN 0.672 nan 8.310 nan 0.000 0.532 52 V N -1.075 118.856 119.914 0.029 0.000 3.141 52 V HA 0.045 4.165 4.120 -0.000 0.000 0.265 52 V C 1.843 177.973 176.094 0.059 0.000 1.126 52 V CA 0.906 63.224 62.300 0.029 0.000 1.141 52 V CB -1.637 30.196 31.823 0.017 0.000 0.743 52 V HN 0.664 nan 8.190 nan 0.000 0.492 53 c N 0.207 118.866 118.600 0.099 0.000 2.626 53 c HA 0.213 4.783 4.570 -0.000 0.000 0.266 53 c C 2.348 176.626 174.090 0.313 0.000 1.317 53 c CA 0.571 57.026 56.329 0.211 0.000 1.716 53 c CB -0.730 41.811 42.510 0.052 0.000 1.819 53 c HN 0.740 nan 8.230 nan 0.000 0.578 54 E N 1.072 121.375 120.200 0.171 0.000 2.118 54 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 54 E C 1.969 178.574 176.600 0.009 0.000 0.992 54 E CA 1.359 57.811 56.400 0.086 0.000 0.804 54 E CB -0.357 29.359 29.700 0.026 0.000 0.741 54 E HN 0.754 nan 8.360 nan 0.000 0.458 55 W N 0.322 121.507 121.300 -0.191 0.000 2.317 55 W HA -0.307 4.353 4.660 -0.000 0.000 0.318 55 W C 1.458 177.877 176.519 -0.167 0.000 1.227 55 W CA 1.916 59.115 57.345 -0.244 0.000 1.269 55 W CB -0.736 28.524 29.460 -0.332 0.000 1.155 55 W HN 0.222 nan 8.180 nan 0.000 0.484 56 Y N 0.092 120.484 120.300 0.154 0.000 2.224 56 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 56 Y C 2.861 178.717 175.900 -0.074 0.000 1.146 56 Y CA 1.865 60.031 58.100 0.109 0.000 1.182 56 Y CB -0.863 37.775 38.460 0.298 0.000 0.983 56 Y HN -0.073 nan 8.280 nan 0.000 0.524 57 R N 0.400 120.827 120.500 -0.122 0.000 2.092 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 57 R C 2.184 177.982 176.300 -0.836 0.000 1.119 57 R CA 0.822 56.437 56.100 -0.808 0.000 0.970 57 R CB 0.079 29.799 30.300 -0.967 0.000 0.864 57 R HN 0.134 nan 8.270 nan 0.000 0.440 58 R N 0.089 120.197 120.500 -0.654 0.000 2.066 58 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 58 R C 2.272 178.203 176.300 -0.615 0.000 1.131 58 R CA 0.976 56.597 56.100 -0.798 0.000 0.955 58 R CB -0.944 28.596 30.300 -1.267 0.000 0.851 58 R HN 0.137 nan 8.270 nan 0.000 0.432 59 V N 1.418 121.009 119.914 -0.537 0.000 2.295 59 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 59 V C 2.310 178.376 176.094 -0.047 0.000 1.049 59 V CA 2.109 64.267 62.300 -0.237 0.000 1.024 59 V CB -0.749 30.944 31.823 -0.218 0.000 0.648 59 V HN 0.356 nan 8.190 nan 0.000 0.447 60 Y N 0.505 120.783 120.300 -0.038 0.000 2.314 60 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 60 Y C 2.195 178.118 175.900 0.038 0.000 1.129 60 Y CA 0.953 59.098 58.100 0.075 0.000 1.201 60 Y CB -0.662 37.921 38.460 0.205 0.000 0.999 60 Y HN 0.020 nan 8.280 nan 0.000 0.541 61 K N 0.498 120.617 120.400 -0.468 0.000 2.097 61 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 61 K C 2.198 178.723 176.600 -0.125 0.000 1.050 61 K CA 1.212 57.306 56.287 -0.322 0.000 0.938 61 K CB -0.232 31.964 32.500 -0.507 0.000 0.718 61 K HN 0.391 nan 8.250 nan 0.000 0.442 62 S N 1.251 116.891 115.700 -0.099 0.000 2.383 62 S HA -0.005 4.465 4.470 -0.000 0.000 0.227 62 S C 1.976 176.568 174.600 -0.013 0.000 1.026 62 S CA 0.857 59.044 58.200 -0.021 0.000 0.981 62 S CB 0.021 63.253 63.200 0.053 0.000 0.818 62 S HN 0.195 nan 8.310 nan 0.000 0.472 63 L N -0.025 121.208 121.223 0.018 0.000 2.253 63 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 63 L C 0.436 177.282 176.870 -0.040 0.000 1.078 63 L CA 0.130 54.977 54.840 0.012 0.000 0.805 63 L CB -0.073 42.022 42.059 0.061 0.000 0.963 63 L HN 0.245 nan 8.230 nan 0.000 0.459 64 c N 0.956 119.568 118.600 0.020 0.000 2.347 64 c HA 0.364 4.934 4.570 -0.000 0.000 0.353 64 c C -1.797 172.150 174.090 -0.238 0.000 1.273 64 c CA -1.442 54.857 56.329 -0.050 0.000 1.861 64 c CB 0.482 43.131 42.510 0.233 0.000 2.420 64 c HN 0.076 nan 8.230 nan 0.000 0.542 65 P HA 0.082 nan 4.420 nan 0.000 0.266 65 P C 0.811 177.923 177.300 -0.313 0.000 1.193 65 P CA 0.366 63.126 63.100 -0.568 0.000 0.770 65 P CB 0.424 31.453 31.700 -1.118 0.000 0.836 66 I N 1.319 121.782 120.570 -0.179 0.000 2.286 66 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 66 I C 2.159 178.237 176.117 -0.064 0.000 1.115 66 I CA 1.997 63.251 61.300 -0.077 0.000 1.392 66 I CB -0.516 37.453 38.000 -0.053 0.000 1.065 66 I HN 0.413 nan 8.210 nan 0.000 0.418 67 S N -0.162 115.496 115.700 -0.070 0.000 2.423 67 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 67 S C 1.639 176.232 174.600 -0.011 0.000 1.014 67 S CA 0.490 58.682 58.200 -0.012 0.000 0.965 67 S CB -0.609 62.609 63.200 0.030 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.495 68 W N 1.867 122.918 121.300 -0.416 0.000 2.407 68 W HA 0.163 4.823 4.660 -0.000 0.000 0.305 68 W C 2.574 178.507 176.519 -0.978 0.000 1.196 68 W CA -0.356 56.470 57.345 -0.864 0.000 1.311 68 W CB -1.377 27.418 29.460 -1.109 0.000 1.135 68 W HN 0.127 nan 8.180 nan 0.000 0.514 69 V N 0.310 120.044 119.914 -0.300 0.000 2.250 69 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 69 V C 2.489 178.616 176.094 0.056 0.000 1.060 69 V CA 2.499 64.784 62.300 -0.025 0.000 1.030 69 V CB -1.642 30.316 31.823 0.224 0.000 0.643 69 V HN 0.291 nan 8.190 nan 0.000 0.445 70 S N -0.789 114.923 115.700 0.022 0.000 2.368 70 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 70 S C 2.032 176.664 174.600 0.053 0.000 1.030 70 S CA 2.308 60.541 58.200 0.056 0.000 0.999 70 S CB -0.424 62.796 63.200 0.033 0.000 0.844 70 S HN 0.690 nan 8.310 nan 0.000 0.459 71 T N 0.925 115.470 114.554 -0.015 0.000 2.777 71 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 71 T C 1.316 176.126 174.700 0.183 0.000 1.040 71 T CA 1.171 63.284 62.100 0.022 0.000 1.141 71 T CB -0.346 68.468 68.868 -0.091 0.000 0.868 71 T HN 0.529 nan 8.240 nan 0.000 0.444 72 W N 2.093 123.432 121.300 0.066 0.000 2.358 72 W HA -0.009 4.651 4.660 -0.000 0.000 0.303 72 W C 1.947 178.501 176.519 0.058 0.000 1.208 72 W CA 0.248 57.663 57.345 0.117 0.000 1.274 72 W CB -1.152 28.205 29.460 -0.173 0.000 1.138 72 W HN 0.311 nan 8.180 nan 0.000 0.515 73 D N 0.099 120.666 120.400 0.279 0.000 2.097 73 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 73 D C 1.536 177.903 176.300 0.112 0.000 0.989 73 D CA 1.654 55.746 54.000 0.153 0.000 0.827 73 D CB -0.596 40.307 40.800 0.172 0.000 0.966 73 D HN 0.050 nan 8.370 nan 0.000 0.456 74 D N 0.037 120.514 120.400 0.129 0.000 2.178 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 74 D C 2.124 178.496 176.300 0.119 0.000 0.980 74 D CA 0.668 54.729 54.000 0.103 0.000 0.842 74 D CB -0.030 40.824 40.800 0.090 0.000 0.948 74 D HN 0.191 nan 8.370 nan 0.000 0.472 75 R N -0.029 120.582 120.500 0.186 0.000 2.100 75 R HA 0.160 4.500 4.340 -0.000 0.000 0.220 75 R C 2.322 178.744 176.300 0.203 0.000 1.091 75 R CA 0.353 56.582 56.100 0.216 0.000 0.986 75 R CB 0.123 30.619 30.300 0.326 0.000 0.888 75 R HN 0.093 nan 8.270 nan 0.000 0.444 76 R N 0.473 121.059 120.500 0.142 0.000 2.096 76 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 76 R C 2.255 178.568 176.300 0.022 0.000 1.127 76 R CA 1.372 57.482 56.100 0.016 0.000 0.968 76 R CB -0.317 29.842 30.300 -0.234 0.000 0.861 76 R HN 0.177 nan 8.270 nan 0.000 0.440 77 A N 1.038 123.877 122.820 0.032 0.000 1.933 77 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 77 A C 1.973 179.583 177.584 0.043 0.000 1.175 77 A CA 1.425 53.483 52.037 0.034 0.000 0.628 77 A CB -0.303 18.721 19.000 0.041 0.000 0.814 77 A HN 0.388 nan 8.150 nan 0.000 0.444 78 E N -1.453 118.783 120.200 0.061 0.000 2.385 78 E HA 0.190 4.540 4.350 -0.000 0.000 0.194 78 E C 1.117 177.751 176.600 0.057 0.000 1.013 78 E CA 0.641 57.076 56.400 0.057 0.000 0.866 78 E CB -0.093 29.647 29.700 0.067 0.000 0.832 78 E HN 0.715 nan 8.360 nan 0.000 0.500 79 G N 0.845 109.687 108.800 0.071 0.000 2.141 79 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 79 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 79 G C 0.718 175.668 174.900 0.084 0.000 0.984 79 G CA 0.710 45.852 45.100 0.069 0.000 0.660 79 G HN 0.399 nan 8.290 nan 0.000 0.525 80 T N -2.414 112.207 114.554 0.112 0.000 3.182 80 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 80 T C 0.338 175.115 174.700 0.128 0.000 1.013 80 T CA -0.297 61.859 62.100 0.093 0.000 0.900 80 T CB 0.146 69.057 68.868 0.072 0.000 1.098 80 T HN 0.731 nan 8.240 nan 0.000 0.543 81 F N 4.567 124.540 119.950 0.039 0.000 2.472 81 F HA 0.433 4.960 4.527 -0.000 0.000 0.364 81 F C -1.470 174.353 175.800 0.038 0.000 1.090 81 F CA -2.276 55.754 58.000 0.049 0.000 1.188 81 F CB 1.478 40.498 39.000 0.033 0.000 1.105 81 F HN -0.059 nan 8.300 nan 0.000 0.536 82 P HA 0.176 nan 4.420 nan 0.000 0.251 82 P C 0.376 177.501 177.300 -0.291 0.000 1.223 82 P CA 0.262 63.171 63.100 -0.317 0.000 0.796 82 P CB 0.171 31.706 31.700 -0.274 0.000 1.068 83 G N 0.460 108.924 108.800 -0.560 0.000 2.504 83 G HA2 0.353 4.313 3.960 -0.000 0.000 0.288 83 G HA3 0.353 4.313 3.960 -0.000 0.000 0.288 83 G C -0.894 174.040 174.900 0.056 0.000 1.182 83 G CA -0.523 44.504 45.100 -0.121 0.000 0.894 83 G HN 0.056 nan 8.290 nan 0.000 0.521 84 K N 0.422 120.850 120.400 0.047 0.000 2.248 84 K HA 0.528 4.848 4.320 -0.000 0.000 0.281 84 K C -0.336 176.276 176.600 0.020 0.000 1.054 84 K CA -0.363 55.949 56.287 0.041 0.000 0.903 84 K CB 0.407 32.915 32.500 0.013 0.000 1.077 84 K HN 0.371 nan 8.250 nan 0.000 0.474 85 I N 0.000 120.587 120.570 0.028 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 85 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494