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 2omo_1_B DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHXYV TIVYASVKTD KTEAFKEATR XNHEQSIREP GNXRFDILQS DATA SEQUENCE ADDPTRFVLY EAYKTRKDAA AHKETAHYLT WRDTVADWXA EPRKGVIYGG DATA SEQUENCE LYPTG 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.440 175.510 -0.116 0.000 1.280 -6 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 -6 N CB 0.000 38.501 38.487 0.024 0.000 1.341 -5 L N 2.174 123.256 121.223 -0.234 0.000 2.592 -5 L HA 0.237 4.578 4.340 0.001 0.000 0.227 -5 L C -0.023 176.436 176.870 -0.685 0.000 1.127 -5 L CA 0.169 54.745 54.840 -0.440 0.000 0.884 -5 L CB -0.214 41.585 42.059 -0.433 0.000 1.065 -5 L HN 0.419 nan 8.230 nan 0.000 0.457 -4 Y N -0.526 119.570 120.300 -0.341 0.000 2.319 -4 Y HA 0.216 4.767 4.550 0.001 0.000 0.328 -4 Y C 0.416 176.098 175.900 -0.363 0.000 1.133 -4 Y CA -0.455 57.459 58.100 -0.311 0.000 1.265 -4 Y CB 0.362 38.740 38.460 -0.137 0.000 1.218 -4 Y HN -0.168 nan 8.280 nan 0.000 0.508 -3 F N 0.654 120.683 119.950 0.131 0.000 2.370 -3 F HA 0.231 4.758 4.527 0.001 0.000 0.324 -3 F C 0.452 176.264 175.800 0.020 0.000 1.116 -3 F CA -1.159 56.875 58.000 0.057 0.000 1.123 -3 F CB 0.533 39.548 39.000 0.025 0.000 1.238 -3 F HN 0.348 nan 8.300 nan 0.000 0.536 -2 Q N 1.231 121.134 119.800 0.171 0.000 2.274 -2 Q HA 0.358 4.699 4.340 0.001 0.000 0.280 -2 Q C -0.093 175.807 176.000 -0.168 0.000 1.047 -2 Q CA 0.084 55.874 55.803 -0.022 0.000 0.907 -2 Q CB 0.776 29.464 28.738 -0.084 0.000 1.171 -2 Q HN 0.774 nan 8.270 nan 0.000 0.381 -1 G N 3.916 112.625 108.800 -0.151 0.000 2.420 -1 G HA2 0.328 4.289 3.960 0.001 0.000 0.284 -1 G HA3 0.328 4.289 3.960 0.001 0.000 0.284 -1 G C -0.749 173.945 174.900 -0.343 0.000 1.177 -1 G CA -0.437 44.569 45.100 -0.157 0.000 0.841 -1 G HN 0.744 nan 8.290 nan 0.000 0.527 3 V N 5.259 125.027 119.914 -0.243 0.000 2.588 3 V HA 0.644 4.765 4.120 0.001 0.000 0.304 3 V C -0.586 175.392 176.094 -0.194 0.000 1.042 3 V CA -0.564 61.624 62.300 -0.186 0.000 0.877 3 V CB 2.171 33.873 31.823 -0.203 0.000 0.996 3 V HN 0.784 nan 8.190 nan 0.000 0.425 4 T N 5.875 120.353 114.554 -0.127 0.000 2.792 4 T HA 0.618 4.969 4.350 0.001 0.000 0.280 4 T C -0.287 174.350 174.700 -0.104 0.000 0.990 4 T CA -0.200 61.874 62.100 -0.044 0.000 0.960 4 T CB 1.000 69.894 68.868 0.042 0.000 0.939 4 T HN 0.402 nan 8.240 nan 0.000 0.439 5 I N 3.336 123.910 120.570 0.007 0.000 2.312 5 I HA 0.383 4.553 4.170 0.001 0.000 0.290 5 I C -0.350 175.663 176.117 -0.173 0.000 1.008 5 I CA -0.933 60.302 61.300 -0.108 0.000 1.226 5 I CB 1.214 39.181 38.000 -0.055 0.000 1.371 5 I HN 0.237 nan 8.210 nan 0.000 0.468 6 V N 7.375 127.157 119.914 -0.222 0.000 2.370 6 V HA 0.306 4.426 4.120 0.001 0.000 0.283 6 V C -0.749 175.276 176.094 -0.116 0.000 1.023 6 V CA -0.574 61.700 62.300 -0.043 0.000 0.857 6 V CB 1.107 32.972 31.823 0.069 0.000 0.985 6 V HN 0.403 nan 8.190 nan 0.000 0.443 7 Y N 3.054 123.459 120.300 0.175 0.000 2.331 7 Y HA 0.735 5.285 4.550 0.001 0.000 0.338 7 Y C 0.412 176.421 175.900 0.181 0.000 0.976 7 Y CA -0.451 57.750 58.100 0.167 0.000 1.137 7 Y CB 1.855 40.390 38.460 0.126 0.000 1.172 7 Y HN 0.706 nan 8.280 nan 0.000 0.478 8 A N 2.002 125.018 122.820 0.327 0.000 2.371 8 A HA 0.804 5.125 4.320 0.001 0.000 0.311 8 A C -0.846 176.845 177.584 0.179 0.000 1.068 8 A CA -0.739 51.443 52.037 0.242 0.000 0.744 8 A CB 1.212 20.364 19.000 0.253 0.000 1.239 8 A HN 0.553 nan 8.150 nan 0.000 0.435 9 S N 0.678 116.437 115.700 0.098 0.000 2.498 9 S HA 0.581 5.052 4.470 0.001 0.000 0.317 9 S C -0.540 174.066 174.600 0.009 0.000 1.090 9 S CA -0.402 57.838 58.200 0.068 0.000 1.089 9 S CB 1.251 64.488 63.200 0.062 0.000 0.997 9 S HN 0.614 nan 8.310 nan 0.000 0.470 10 V N 4.236 124.159 119.914 0.015 0.000 2.581 10 V HA 0.377 4.498 4.120 0.001 0.000 0.303 10 V C 0.120 176.234 176.094 0.034 0.000 1.041 10 V CA -1.102 61.178 62.300 -0.032 0.000 0.907 10 V CB 1.781 33.529 31.823 -0.126 0.000 0.994 10 V HN 0.749 nan 8.190 nan 0.000 0.442 11 K N 1.624 122.050 120.400 0.044 0.000 2.527 11 K HA 0.010 4.331 4.320 0.001 0.000 0.278 11 K C 1.516 178.129 176.600 0.021 0.000 0.981 11 K CA 0.729 57.038 56.287 0.038 0.000 1.009 11 K CB 0.433 32.964 32.500 0.053 0.000 0.895 11 K HN 0.989 nan 8.250 nan 0.000 0.493 12 T N -1.269 113.295 114.554 0.016 0.000 2.803 12 T HA -0.190 4.160 4.350 0.001 0.000 0.269 12 T C 1.172 175.872 174.700 -0.001 0.000 1.052 12 T CA 1.641 63.748 62.100 0.013 0.000 1.136 12 T CB -0.169 68.704 68.868 0.008 0.000 0.864 12 T HN 0.756 nan 8.240 nan 0.000 0.467 13 D N 0.241 120.627 120.400 -0.024 0.000 2.328 13 D HA 0.041 4.682 4.640 0.001 0.000 0.221 13 D C 1.174 177.403 176.300 -0.119 0.000 1.072 13 D CA 0.010 53.978 54.000 -0.052 0.000 0.850 13 D CB -0.024 40.749 40.800 -0.046 0.000 0.922 13 D HN 0.261 nan 8.370 nan 0.000 0.516 14 K N 0.305 120.623 120.400 -0.138 0.000 2.469 14 K HA 0.092 4.413 4.320 0.001 0.000 0.204 14 K C 1.548 178.039 176.600 -0.182 0.000 1.047 14 K CA 0.334 56.431 56.287 -0.317 0.000 1.072 14 K CB 0.697 32.933 32.500 -0.439 0.000 0.863 14 K HN 0.292 nan 8.250 nan 0.000 0.530 15 T N -1.571 112.975 114.554 -0.013 0.000 2.788 15 T HA -0.095 4.256 4.350 0.001 0.000 0.268 15 T C 1.652 176.416 174.700 0.108 0.000 1.044 15 T CA 1.140 63.333 62.100 0.155 0.000 1.139 15 T CB 0.052 69.089 68.868 0.281 0.000 0.867 15 T HN 0.226 nan 8.240 nan 0.000 0.454 16 E N 1.317 121.521 120.200 0.006 0.000 2.046 16 E HA 0.086 4.437 4.350 0.001 0.000 0.190 16 E C 2.700 179.256 176.600 -0.074 0.000 0.982 16 E CA 0.883 57.276 56.400 -0.011 0.000 0.800 16 E CB -0.360 29.318 29.700 -0.036 0.000 0.756 16 E HN 0.656 nan 8.360 nan 0.000 0.449 17 A N 1.005 123.683 122.820 -0.238 0.000 1.883 17 A HA -0.216 4.105 4.320 0.001 0.000 0.217 17 A C 1.998 179.473 177.584 -0.181 0.000 1.186 17 A CA 1.278 53.071 52.037 -0.406 0.000 0.624 17 A CB -0.795 17.533 19.000 -1.120 0.000 0.822 17 A HN 0.352 nan 8.150 nan 0.000 0.444 18 F N 0.806 120.596 119.950 -0.266 0.000 2.134 18 F HA -0.160 4.368 4.527 0.001 0.000 0.299 18 F C 2.228 178.037 175.800 0.015 0.000 1.097 18 F CA 2.244 60.267 58.000 0.038 0.000 1.264 18 F CB -0.199 38.735 39.000 -0.110 0.000 1.001 18 F HN 0.258 nan 8.300 nan 0.000 0.479 19 K N 0.099 120.475 120.400 -0.039 0.000 2.032 19 K HA -0.286 4.035 4.320 0.001 0.000 0.209 19 K C 2.166 178.740 176.600 -0.043 0.000 1.048 19 K CA 1.936 58.185 56.287 -0.063 0.000 0.927 19 K CB -0.378 32.160 32.500 0.063 0.000 0.712 19 K HN 0.237 nan 8.250 nan 0.000 0.441 20 E N 0.594 120.796 120.200 0.003 0.000 2.072 20 E HA -0.108 4.243 4.350 0.001 0.000 0.191 20 E C 1.700 178.343 176.600 0.072 0.000 0.985 20 E CA 1.638 58.060 56.400 0.037 0.000 0.801 20 E CB -0.371 29.354 29.700 0.040 0.000 0.750 20 E HN 0.410 nan 8.360 nan 0.000 0.452 21 A N -0.428 122.463 122.820 0.118 0.000 1.908 21 A HA -0.184 4.137 4.320 0.001 0.000 0.218 21 A C 2.444 180.183 177.584 0.259 0.000 1.181 21 A CA 2.252 54.407 52.037 0.198 0.000 0.627 21 A CB -1.072 18.069 19.000 0.236 0.000 0.818 21 A HN 0.379 nan 8.150 nan 0.000 0.445 22 T N -0.564 114.046 114.554 0.092 0.000 2.867 22 T HA -0.031 4.320 4.350 0.001 0.000 0.268 22 T C 1.298 176.020 174.700 0.036 0.000 1.057 22 T CA 0.786 62.898 62.100 0.019 0.000 1.136 22 T CB -0.258 68.439 68.868 -0.285 0.000 0.874 22 T HN 0.550 nan 8.240 nan 0.000 0.466 26 H N 1.673 120.629 119.070 -0.190 0.000 2.289 26 H HA 0.077 4.634 4.556 0.001 0.000 0.296 26 H C 1.426 176.619 175.328 -0.224 0.000 1.091 26 H CA 2.724 58.686 56.048 -0.144 0.000 1.274 26 H CB -0.006 29.790 29.762 0.057 0.000 1.364 26 H HN 0.403 nan 8.280 nan 0.000 0.490 27 E N -0.469 119.572 120.200 -0.264 0.000 2.077 27 E HA -0.193 4.158 4.350 0.001 0.000 0.193 27 E C 2.278 178.648 176.600 -0.383 0.000 0.989 27 E CA 1.151 57.374 56.400 -0.294 0.000 0.800 27 E CB 0.079 29.722 29.700 -0.095 0.000 0.746 27 E HN 0.607 nan 8.360 nan 0.000 0.452 28 Q N -0.001 119.507 119.800 -0.487 0.000 2.137 28 Q HA 0.018 4.358 4.340 0.001 0.000 0.198 28 Q C 2.304 177.888 176.000 -0.694 0.000 0.960 28 Q CA 0.745 56.145 55.803 -0.671 0.000 0.847 28 Q CB -0.152 27.943 28.738 -1.073 0.000 0.915 28 Q HN 0.084 nan 8.270 nan 0.000 0.448 29 S N 1.703 116.952 115.700 -0.751 0.000 2.399 29 S HA -0.090 4.381 4.470 0.001 0.000 0.231 29 S C 2.002 176.378 174.600 -0.373 0.000 1.022 29 S CA 1.027 58.928 58.200 -0.499 0.000 0.983 29 S CB -0.363 62.065 63.200 -1.286 0.000 0.803 29 S HN 0.578 nan 8.310 nan 0.000 0.480 30 I N -0.422 119.891 120.570 -0.429 0.000 2.916 30 I HA -0.010 4.161 4.170 0.001 0.000 0.267 30 I C 1.654 177.665 176.117 -0.176 0.000 1.263 30 I CA 1.146 62.283 61.300 -0.272 0.000 1.471 30 I CB -0.245 37.569 38.000 -0.309 0.000 1.089 30 I HN 0.059 nan 8.210 nan 0.000 0.468 31 R N 1.156 121.549 120.500 -0.179 0.000 2.334 31 R HA 0.244 4.585 4.340 0.001 0.000 0.216 31 R C 0.082 176.359 176.300 -0.039 0.000 0.905 31 R CA -0.101 55.937 56.100 -0.104 0.000 1.064 31 R CB 0.035 30.262 30.300 -0.121 0.000 1.046 31 R HN 0.509 nan 8.270 nan 0.000 0.508 32 E N 2.308 122.506 120.200 -0.003 0.000 2.392 32 E HA 0.069 4.419 4.350 0.001 0.000 0.264 32 E C -2.319 174.339 176.600 0.096 0.000 1.024 32 E CA -1.980 54.479 56.400 0.098 0.000 0.903 32 E CB 0.384 30.229 29.700 0.242 0.000 0.963 32 E HN -0.101 nan 8.360 nan 0.000 0.432 33 P HA -0.014 nan 4.420 nan 0.000 0.264 33 P C 0.530 177.907 177.300 0.128 0.000 1.193 33 P CA 0.693 63.839 63.100 0.076 0.000 0.763 33 P CB 0.511 32.243 31.700 0.053 0.000 0.810 34 G N 1.778 110.639 108.800 0.102 0.000 2.179 34 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 34 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 34 G C 0.544 175.533 174.900 0.149 0.000 0.977 34 G CA -0.054 45.128 45.100 0.135 0.000 0.641 34 G HN 0.720 nan 8.290 nan 0.000 0.533 38 F N 1.687 121.620 119.950 -0.029 0.000 2.664 38 F HA 0.358 4.885 4.527 0.001 0.000 0.353 38 F C -0.889 175.017 175.800 0.178 0.000 1.498 38 F CA -0.555 57.442 58.000 -0.004 0.000 1.109 38 F CB 0.768 39.714 39.000 -0.091 0.000 1.728 38 F HN 0.410 nan 8.300 nan 0.000 0.580 39 D N 2.928 123.416 120.400 0.147 0.000 2.345 39 D HA 0.272 4.913 4.640 0.001 0.000 0.247 39 D C 0.066 176.388 176.300 0.038 0.000 1.108 39 D CA 0.239 54.305 54.000 0.111 0.000 0.894 39 D CB 1.747 42.591 40.800 0.074 0.000 1.203 39 D HN 0.054 nan 8.370 nan 0.000 0.430 40 I N 2.956 123.534 120.570 0.014 0.000 2.355 40 I HA 0.313 4.483 4.170 0.001 0.000 0.288 40 I C 0.019 176.196 176.117 0.101 0.000 0.999 40 I CA -0.470 60.869 61.300 0.066 0.000 1.163 40 I CB 0.577 38.605 38.000 0.046 0.000 1.316 40 I HN 0.131 nan 8.210 nan 0.000 0.454 41 L N 5.408 126.729 121.223 0.162 0.000 2.354 41 L HA 0.579 4.919 4.340 0.001 0.000 0.269 41 L C -0.191 176.814 176.870 0.225 0.000 1.005 41 L CA -0.714 54.207 54.840 0.134 0.000 0.819 41 L CB 2.314 44.402 42.059 0.048 0.000 1.311 41 L HN 0.528 nan 8.230 nan 0.000 0.423 42 Q N 1.256 121.115 119.800 0.098 0.000 2.333 42 Q HA 0.324 4.665 4.340 0.001 0.000 0.267 42 Q C -0.550 175.357 176.000 -0.154 0.000 1.012 42 Q CA -0.479 55.234 55.803 -0.150 0.000 0.824 42 Q CB 2.240 30.897 28.738 -0.136 0.000 1.290 42 Q HN 0.678 nan 8.270 nan 0.000 0.449 43 S N 2.501 118.070 115.700 -0.219 0.000 2.563 43 S HA 0.071 4.542 4.470 0.001 0.000 0.294 43 S C 0.964 175.498 174.600 -0.109 0.000 1.279 43 S CA 0.567 58.693 58.200 -0.124 0.000 1.069 43 S CB 0.757 63.887 63.200 -0.116 0.000 0.828 43 S HN 0.738 nan 8.310 nan 0.000 0.497 44 A N 3.738 126.520 122.820 -0.064 0.000 2.066 44 A HA -0.027 4.294 4.320 0.001 0.000 0.218 44 A C 1.810 179.365 177.584 -0.049 0.000 1.157 44 A CA 1.355 53.361 52.037 -0.051 0.000 0.670 44 A CB -0.349 18.631 19.000 -0.034 0.000 0.804 44 A HN 0.982 nan 8.150 nan 0.000 0.453 45 D N -1.546 118.824 120.400 -0.050 0.000 2.355 45 D HA -0.002 4.638 4.640 0.001 0.000 0.206 45 D C -0.456 175.815 176.300 -0.048 0.000 1.010 45 D CA 0.483 54.459 54.000 -0.040 0.000 0.875 45 D CB 0.116 40.899 40.800 -0.028 0.000 0.966 45 D HN 0.214 nan 8.370 nan 0.000 0.512 46 D N 0.456 120.813 120.400 -0.072 0.000 2.616 46 D HA 0.153 4.794 4.640 0.001 0.000 0.238 46 D C -2.194 174.021 176.300 -0.142 0.000 1.354 46 D CA -1.639 52.313 54.000 -0.080 0.000 0.970 46 D CB 2.359 43.122 40.800 -0.061 0.000 1.369 46 D HN -0.201 nan 8.370 nan 0.000 0.585 47 P HA -0.044 nan 4.420 nan 0.000 0.239 47 P C 0.918 178.058 177.300 -0.267 0.000 1.184 47 P CA 0.662 63.646 63.100 -0.194 0.000 0.760 47 P CB -0.029 31.625 31.700 -0.077 0.000 0.884 48 T N -4.056 110.399 114.554 -0.166 0.000 3.107 48 T HA 0.164 4.514 4.350 0.001 0.000 0.249 48 T C 0.917 175.552 174.700 -0.108 0.000 1.096 48 T CA -0.173 61.894 62.100 -0.056 0.000 1.012 48 T CB -0.128 68.746 68.868 0.011 0.000 0.977 48 T HN 0.037 nan 8.240 nan 0.000 0.527 49 R N 0.483 120.798 120.500 -0.308 0.000 2.338 49 R HA 0.647 4.988 4.340 0.001 0.000 0.317 49 R C -1.471 174.604 176.300 -0.376 0.000 0.968 49 R CA -0.544 55.458 56.100 -0.163 0.000 0.849 49 R CB 1.073 31.334 30.300 -0.064 0.000 1.128 49 R HN 0.228 nan 8.270 nan 0.000 0.448 50 F N 0.743 120.744 119.950 0.085 0.000 2.603 50 F HA 0.538 5.065 4.527 0.001 0.000 0.317 50 F C -0.183 175.700 175.800 0.137 0.000 1.066 50 F CA -1.025 57.061 58.000 0.143 0.000 0.941 50 F CB 2.017 41.169 39.000 0.253 0.000 1.291 50 F HN 0.028 nan 8.300 nan 0.000 0.472 51 V N 2.881 122.969 119.914 0.291 0.000 2.709 51 V HA 0.507 4.628 4.120 0.001 0.000 0.308 51 V C -1.083 175.070 176.094 0.099 0.000 1.062 51 V CA -0.766 61.588 62.300 0.090 0.000 0.901 51 V CB 2.187 33.974 31.823 -0.060 0.000 1.003 51 V HN 0.444 nan 8.190 nan 0.000 0.425 52 L N 4.728 125.953 121.223 0.004 0.000 2.298 52 L HA 0.464 4.805 4.340 0.001 0.000 0.284 52 L C -0.810 175.929 176.870 -0.218 0.000 1.013 52 L CA -0.268 54.494 54.840 -0.130 0.000 0.824 52 L CB 1.022 42.952 42.059 -0.216 0.000 1.221 52 L HN 0.650 nan 8.230 nan 0.000 0.418 53 Y N 3.393 123.486 120.300 -0.345 0.000 2.504 53 Y HA 0.405 4.956 4.550 0.001 0.000 0.339 53 Y C -0.313 175.355 175.900 -0.387 0.000 0.974 53 Y CA -0.481 57.442 58.100 -0.296 0.000 1.232 53 Y CB 0.622 38.962 38.460 -0.199 0.000 1.108 53 Y HN 0.595 nan 8.280 nan 0.000 0.509 54 E N 5.294 125.096 120.200 -0.664 0.000 2.102 54 E HA 0.653 5.004 4.350 0.001 0.000 0.263 54 E C -1.086 175.271 176.600 -0.406 0.000 0.894 54 E CA -0.810 55.240 56.400 -0.583 0.000 0.746 54 E CB 1.259 30.691 29.700 -0.447 0.000 1.129 54 E HN 0.635 nan 8.360 nan 0.000 0.416 55 A N 3.691 126.233 122.820 -0.464 0.000 2.355 55 A HA 0.694 5.014 4.320 0.001 0.000 0.317 55 A C -1.530 175.851 177.584 -0.338 0.000 1.094 55 A CA -0.498 51.357 52.037 -0.304 0.000 0.764 55 A CB 0.676 19.484 19.000 -0.321 0.000 1.230 55 A HN 0.565 nan 8.150 nan 0.000 0.448 56 Y N 0.737 121.057 120.300 0.034 0.000 2.553 56 Y HA 0.368 4.919 4.550 0.001 0.000 0.347 56 Y C 1.277 177.221 175.900 0.073 0.000 1.019 56 Y CA -0.955 57.179 58.100 0.056 0.000 1.032 56 Y CB 2.004 40.496 38.460 0.054 0.000 1.284 56 Y HN 0.681 nan 8.280 nan 0.000 0.466 57 K N 0.326 120.853 120.400 0.212 0.000 2.063 57 K HA -0.076 4.245 4.320 0.001 0.000 0.208 57 K C 0.512 177.198 176.600 0.142 0.000 1.048 57 K CA 1.768 58.143 56.287 0.146 0.000 0.928 57 K CB -0.147 32.419 32.500 0.109 0.000 0.713 57 K HN 0.863 nan 8.250 nan 0.000 0.442 58 T N -3.917 110.713 114.554 0.126 0.000 2.901 58 T HA 0.348 4.699 4.350 0.001 0.000 0.293 58 T C 0.795 175.443 174.700 -0.087 0.000 1.084 58 T CA -0.908 61.217 62.100 0.041 0.000 1.008 58 T CB 2.655 71.518 68.868 -0.008 0.000 1.170 58 T HN 0.027 nan 8.240 nan 0.000 0.509 59 R N 0.816 121.178 120.500 -0.231 0.000 2.103 59 R HA -0.138 4.203 4.340 0.001 0.000 0.242 59 R C 2.318 178.303 176.300 -0.525 0.000 1.142 59 R CA 2.008 57.678 56.100 -0.717 0.000 0.960 59 R CB -0.318 29.682 30.300 -0.500 0.000 0.858 59 R HN 0.798 nan 8.270 nan 0.000 0.439 60 K N 0.284 120.511 120.400 -0.288 0.000 2.063 60 K HA -0.192 4.129 4.320 0.001 0.000 0.208 60 K C 1.199 177.658 176.600 -0.236 0.000 1.048 60 K CA 2.091 58.245 56.287 -0.221 0.000 0.928 60 K CB -0.198 32.222 32.500 -0.133 0.000 0.713 60 K HN 0.186 nan 8.250 nan 0.000 0.442 61 D N 0.940 121.219 120.400 -0.202 0.000 2.116 61 D HA -0.190 4.451 4.640 0.001 0.000 0.193 61 D C 1.928 177.867 176.300 -0.601 0.000 0.998 61 D CA 1.716 55.587 54.000 -0.215 0.000 0.836 61 D CB -0.384 40.431 40.800 0.024 0.000 0.951 61 D HN 0.436 nan 8.370 nan 0.000 0.449 62 A N 1.152 123.505 122.820 -0.778 0.000 1.902 62 A HA -0.059 4.262 4.320 0.001 0.000 0.217 62 A C 2.356 179.601 177.584 -0.565 0.000 1.181 62 A CA 2.394 53.827 52.037 -1.008 0.000 0.623 62 A CB -0.739 17.927 19.000 -0.556 0.000 0.818 62 A HN 0.254 nan 8.150 nan 0.000 0.443 63 A N -0.113 122.446 122.820 -0.434 0.000 1.902 63 A HA 0.145 4.466 4.320 0.001 0.000 0.217 63 A C 2.480 179.917 177.584 -0.245 0.000 1.181 63 A CA 2.059 53.922 52.037 -0.290 0.000 0.623 63 A CB -1.007 17.845 19.000 -0.247 0.000 0.818 63 A HN 1.123 nan 8.150 nan 0.000 0.443 64 A N -0.954 121.721 122.820 -0.242 0.000 2.019 64 A HA -0.182 4.139 4.320 0.001 0.000 0.219 64 A C 1.903 179.383 177.584 -0.173 0.000 1.164 64 A CA 2.087 54.020 52.037 -0.174 0.000 0.644 64 A CB -0.872 18.050 19.000 -0.130 0.000 0.805 64 A HN 0.799 nan 8.150 nan 0.000 0.449 65 H N 0.408 119.289 119.070 -0.315 0.000 2.353 65 H HA -0.096 4.460 4.556 0.001 0.000 0.298 65 H C 1.606 176.726 175.328 -0.346 0.000 1.103 65 H CA 2.108 57.994 56.048 -0.269 0.000 1.293 65 H CB 0.066 29.682 29.762 -0.244 0.000 1.372 65 H HN 0.277 nan 8.280 nan 0.000 0.501 66 K N 0.385 120.493 120.400 -0.487 0.000 2.504 66 K HA -0.052 4.269 4.320 0.001 0.000 0.195 66 K C 0.971 177.448 176.600 -0.205 0.000 1.036 66 K CA 0.903 56.816 56.287 -0.624 0.000 0.984 66 K CB 0.243 32.496 32.500 -0.412 0.000 0.788 66 K HN 0.658 nan 8.250 nan 0.000 0.488 67 E N 0.813 120.904 120.200 -0.182 0.000 2.481 67 E HA -0.009 4.342 4.350 0.001 0.000 0.198 67 E C 0.200 176.733 176.600 -0.112 0.000 1.027 67 E CA -0.107 56.236 56.400 -0.094 0.000 0.900 67 E CB 0.501 30.153 29.700 -0.079 0.000 0.993 67 E HN 0.221 nan 8.360 nan 0.000 0.482 68 T N -2.102 112.322 114.554 -0.217 0.000 2.868 68 T HA 0.370 4.721 4.350 0.001 0.000 0.292 68 T C 1.358 175.922 174.700 -0.227 0.000 1.028 68 T CA -0.085 61.855 62.100 -0.266 0.000 1.059 68 T CB 1.851 70.375 68.868 -0.573 0.000 0.991 68 T HN -0.013 nan 8.240 nan 0.000 0.531 69 A N 1.704 124.455 122.820 -0.114 0.000 1.877 69 A HA -0.145 4.176 4.320 0.001 0.000 0.216 69 A C 2.281 179.851 177.584 -0.024 0.000 1.186 69 A CA 1.766 53.784 52.037 -0.031 0.000 0.620 69 A CB -1.293 17.729 19.000 0.036 0.000 0.822 69 A HN 1.087 nan 8.150 nan 0.000 0.443 70 H N -2.815 116.256 119.070 0.002 0.000 2.389 70 H HA -0.184 4.373 4.556 0.001 0.000 0.299 70 H C 2.095 177.459 175.328 0.061 0.000 1.081 70 H CA 1.691 57.750 56.048 0.017 0.000 1.345 70 H CB -1.060 28.691 29.762 -0.018 0.000 1.393 70 H HN 0.571 nan 8.280 nan 0.000 0.520 71 Y N 2.276 122.292 120.300 -0.473 0.000 2.114 71 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 71 Y C 2.760 178.666 175.900 0.010 0.000 1.143 71 Y CA 1.474 59.419 58.100 -0.258 0.000 1.135 71 Y CB -0.619 37.462 38.460 -0.631 0.000 0.980 71 Y HN 0.061 nan 8.280 nan 0.000 0.499 72 L N -0.211 120.905 121.223 -0.178 0.000 2.013 72 L HA -0.275 4.066 4.340 0.001 0.000 0.212 72 L C 2.594 179.365 176.870 -0.166 0.000 1.073 72 L CA 2.268 56.992 54.840 -0.192 0.000 0.753 72 L CB -1.326 40.694 42.059 -0.065 0.000 0.890 72 L HN 0.449 nan 8.230 nan 0.000 0.432 73 T N -3.821 110.690 114.554 -0.072 0.000 2.857 73 T HA -0.244 4.107 4.350 0.001 0.000 0.266 73 T C 1.472 176.148 174.700 -0.041 0.000 1.048 73 T CA 0.747 62.818 62.100 -0.048 0.000 1.139 73 T CB -0.671 68.198 68.868 0.002 0.000 0.874 73 T HN 0.539 nan 8.240 nan 0.000 0.455 74 W N 2.495 123.691 121.300 -0.173 0.000 2.355 74 W HA -0.001 4.661 4.660 0.002 0.000 0.309 74 W C 2.698 179.080 176.519 -0.228 0.000 1.206 74 W CA 1.295 58.548 57.345 -0.153 0.000 1.284 74 W CB -0.242 29.180 29.460 -0.063 0.000 1.145 74 W HN 0.115 nan 8.180 nan 0.000 0.502 75 R N 0.358 120.717 120.500 -0.234 0.000 2.083 75 R HA -0.243 4.097 4.340 0.001 0.000 0.237 75 R C 1.935 177.961 176.300 -0.457 0.000 1.137 75 R CA 2.399 58.215 56.100 -0.473 0.000 0.951 75 R CB -0.952 29.061 30.300 -0.478 0.000 0.851 75 R HN 0.228 nan 8.270 nan 0.000 0.434 76 D N -0.940 119.254 120.400 -0.343 0.000 2.117 76 D HA -0.103 4.538 4.640 0.001 0.000 0.198 76 D C 1.472 177.522 176.300 -0.416 0.000 0.982 76 D CA 1.783 55.600 54.000 -0.305 0.000 0.828 76 D CB -0.010 40.666 40.800 -0.206 0.000 0.967 76 D HN 0.196 nan 8.370 nan 0.000 0.464 77 T N -0.549 113.723 114.554 -0.471 0.000 2.746 77 T HA -0.132 4.219 4.350 0.001 0.000 0.267 77 T C 1.942 175.939 174.700 -1.172 0.000 1.039 77 T CA 1.734 63.453 62.100 -0.635 0.000 1.142 77 T CB -0.264 68.352 68.868 -0.420 0.000 0.866 77 T HN 0.237 nan 8.240 nan 0.000 0.444 78 V N -0.263 119.021 119.914 -1.051 0.000 3.506 78 V HA 0.458 4.579 4.120 0.001 0.000 0.263 78 V C 2.508 178.191 176.094 -0.687 0.000 1.203 78 V CA 0.585 62.288 62.300 -0.996 0.000 1.133 78 V CB -1.209 30.203 31.823 -0.686 0.000 0.802 78 V HN 0.366 nan 8.190 nan 0.000 0.459 79 A N 1.245 123.712 122.820 -0.588 0.000 1.903 79 A HA -0.292 4.029 4.320 0.001 0.000 0.219 79 A C 1.836 179.268 177.584 -0.253 0.000 1.191 79 A CA 2.566 54.396 52.037 -0.344 0.000 0.638 79 A CB -0.898 17.934 19.000 -0.280 0.000 0.823 79 A HN 0.570 nan 8.150 nan 0.000 0.451 80 D N -1.893 118.307 120.400 -0.334 0.000 2.363 80 D HA 0.013 4.654 4.640 0.001 0.000 0.226 80 D C 0.291 176.645 176.300 0.091 0.000 1.020 80 D CA 0.193 54.115 54.000 -0.130 0.000 0.892 80 D CB 0.006 40.747 40.800 -0.098 0.000 0.900 80 D HN 0.540 nan 8.370 nan 0.000 0.531 84 E N 0.074 120.298 120.200 0.039 0.000 2.407 84 E HA 0.573 4.923 4.350 0.001 0.000 0.279 84 E C -3.249 173.384 176.600 0.054 0.000 1.012 84 E CA -1.917 54.508 56.400 0.042 0.000 0.800 84 E CB 0.868 30.593 29.700 0.042 0.000 1.276 84 E HN -0.009 nan 8.360 nan 0.000 0.452 85 P HA 0.151 nan 4.420 nan 0.000 0.271 85 P C -0.750 176.616 177.300 0.109 0.000 1.216 85 P CA -0.226 62.919 63.100 0.073 0.000 0.776 85 P CB 0.449 32.188 31.700 0.065 0.000 0.881 86 R N 2.049 122.635 120.500 0.145 0.000 2.734 86 R HA 0.196 4.536 4.340 0.001 0.000 0.266 86 R C 0.603 177.023 176.300 0.200 0.000 1.044 86 R CA 0.084 56.307 56.100 0.205 0.000 1.128 86 R CB 0.145 30.611 30.300 0.277 0.000 1.010 86 R HN 0.518 nan 8.270 nan 0.000 0.461 87 K N -0.311 120.235 120.400 0.243 0.000 2.397 87 K HA 0.506 4.827 4.320 0.001 0.000 0.253 87 K C -0.759 176.017 176.600 0.294 0.000 0.932 87 K CA -0.876 55.548 56.287 0.230 0.000 0.795 87 K CB 2.106 34.717 32.500 0.185 0.000 1.159 87 K HN 0.617 nan 8.250 nan 0.000 0.424 88 G N 1.866 110.800 108.800 0.224 0.000 2.379 88 G HA2 0.550 4.511 3.960 0.001 0.000 0.327 88 G HA3 0.550 4.511 3.960 0.001 0.000 0.327 88 G C -1.231 173.781 174.900 0.187 0.000 1.145 88 G CA -0.777 44.444 45.100 0.202 0.000 0.905 88 G HN 0.400 nan 8.290 nan 0.000 0.466 89 V N 3.309 123.357 119.914 0.222 0.000 2.540 89 V HA 0.430 4.550 4.120 0.001 0.000 0.302 89 V C -0.102 176.022 176.094 0.050 0.000 1.035 89 V CA -0.620 61.770 62.300 0.150 0.000 0.873 89 V CB 1.546 33.550 31.823 0.301 0.000 0.992 89 V HN 0.649 nan 8.190 nan 0.000 0.428 90 I N 4.779 125.249 120.570 -0.167 0.000 2.385 90 I HA 0.534 4.705 4.170 0.001 0.000 0.294 90 I C -0.919 174.916 176.117 -0.469 0.000 0.988 90 I CA -0.383 60.764 61.300 -0.255 0.000 1.265 90 I CB 1.129 38.969 38.000 -0.266 0.000 1.388 90 I HN 0.495 nan 8.210 nan 0.000 0.480 91 Y N 2.354 122.516 120.300 -0.231 0.000 2.553 91 Y HA 0.646 5.197 4.550 0.001 0.000 0.347 91 Y C 0.480 176.270 175.900 -0.184 0.000 1.019 91 Y CA -0.950 57.075 58.100 -0.124 0.000 1.032 91 Y CB 2.214 40.649 38.460 -0.042 0.000 1.284 91 Y HN 0.549 nan 8.280 nan 0.000 0.466 92 G N 0.003 108.862 108.800 0.098 0.000 2.356 92 G HA2 0.490 4.450 3.960 0.001 0.000 0.322 92 G HA3 0.490 4.450 3.960 0.001 0.000 0.322 92 G C -0.408 174.559 174.900 0.113 0.000 1.125 92 G CA -0.758 44.382 45.100 0.066 0.000 0.885 92 G HN 0.870 nan 8.290 nan 0.000 0.467 93 G N 0.770 109.621 108.800 0.083 0.000 2.349 93 G HA2 0.412 4.373 3.960 0.001 0.000 0.281 93 G HA3 0.412 4.373 3.960 0.001 0.000 0.281 93 G C 0.815 175.758 174.900 0.071 0.000 1.182 93 G CA -0.508 44.645 45.100 0.088 0.000 0.899 93 G HN 0.535 nan 8.290 nan 0.000 0.455 94 L N 1.625 122.847 121.223 -0.003 0.000 2.221 94 L HA 0.274 4.615 4.340 0.001 0.000 0.202 94 L C -0.103 176.394 176.870 -0.621 0.000 1.074 94 L CA 0.514 55.210 54.840 -0.241 0.000 0.795 94 L CB -0.020 41.853 42.059 -0.311 0.000 0.960 94 L HN 0.430 nan 8.230 nan 0.000 0.458 95 Y N 0.050 120.382 120.300 0.053 0.000 2.504 95 Y HA 0.454 5.004 4.550 0.001 0.000 0.344 95 Y C -1.994 173.917 175.900 0.019 0.000 1.023 95 Y CA -2.832 55.268 58.100 -0.000 0.000 1.020 95 Y CB 0.273 38.717 38.460 -0.026 0.000 1.282 95 Y HN -0.090 nan 8.280 nan 0.000 0.454 96 P HA 0.216 nan 4.420 nan 0.000 0.274 96 P C -0.335 176.969 177.300 0.006 0.000 1.231 96 P CA -0.448 62.727 63.100 0.125 0.000 0.790 96 P CB 0.891 32.633 31.700 0.070 0.000 0.951 97 T N -1.877 112.622 114.554 -0.091 0.000 2.899 97 T HA 0.467 4.817 4.350 0.001 0.000 0.284 97 T C 0.954 175.510 174.700 -0.240 0.000 1.004 97 T CA -0.187 61.643 62.100 -0.450 0.000 1.043 97 T CB 0.484 69.025 68.868 -0.545 0.000 1.013 97 T HN 0.624 nan 8.240 nan 0.000 0.518 98 G N 0.000 108.668 108.800 -0.220 0.000 5.446 98 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 98 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 98 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925