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 1fk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 I N 1.740 122.317 120.570 0.011 0.000 2.441 2 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 2 I C 0.499 176.623 176.117 0.012 0.000 0.994 2 I CA -0.186 61.122 61.300 0.013 0.000 1.144 2 I CB 1.532 39.542 38.000 0.017 0.000 1.314 2 I HN 0.881 nan 8.210 nan 0.000 0.445 3 S N 3.243 118.949 115.700 0.011 0.000 2.566 3 S HA 0.318 4.788 4.470 -0.000 0.000 0.298 3 S C 0.679 175.286 174.600 0.012 0.000 1.083 3 S CA -0.659 57.547 58.200 0.010 0.000 0.978 3 S CB 1.604 64.809 63.200 0.008 0.000 1.073 3 S HN 0.671 nan 8.310 nan 0.000 0.491 4 c N 1.755 120.362 118.600 0.011 0.000 2.419 4 c HA 0.114 4.684 4.570 -0.000 0.000 0.283 4 c C 2.677 176.774 174.090 0.011 0.000 1.373 4 c CA 1.018 57.354 56.329 0.012 0.000 1.781 4 c CB -1.783 40.734 42.510 0.012 0.000 1.886 4 c HN 1.045 nan 8.230 nan 0.000 0.520 5 G N -0.384 108.422 108.800 0.009 0.000 2.403 5 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 5 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 5 G C 1.566 176.471 174.900 0.009 0.000 1.154 5 G CA 0.744 45.849 45.100 0.008 0.000 0.784 5 G HN 0.655 nan 8.290 nan 0.000 0.538 6 Q N 0.157 119.962 119.800 0.009 0.000 2.020 6 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 6 Q C 2.623 178.629 176.000 0.010 0.000 0.982 6 Q CA 1.807 57.615 55.803 0.009 0.000 0.838 6 Q CB -0.262 28.481 28.738 0.009 0.000 0.899 6 Q HN 0.258 nan 8.270 nan 0.000 0.423 7 V N 1.476 121.397 119.914 0.012 0.000 2.282 7 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 7 V C 2.496 178.598 176.094 0.013 0.000 1.057 7 V CA 2.004 64.313 62.300 0.014 0.000 1.032 7 V CB -1.242 30.592 31.823 0.018 0.000 0.645 7 V HN 0.577 nan 8.190 nan 0.000 0.447 8 A N -0.216 122.612 122.820 0.013 0.000 1.883 8 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 8 A C 2.448 180.039 177.584 0.011 0.000 1.186 8 A CA 2.396 54.440 52.037 0.012 0.000 0.624 8 A CB -0.742 18.264 19.000 0.011 0.000 0.822 8 A HN 0.554 nan 8.150 nan 0.000 0.444 9 S N 0.038 115.744 115.700 0.009 0.000 2.402 9 S HA 0.041 4.510 4.470 -0.000 0.000 0.229 9 S C 2.194 176.799 174.600 0.008 0.000 1.021 9 S CA 1.011 59.216 58.200 0.008 0.000 0.974 9 S CB -0.387 62.817 63.200 0.007 0.000 0.800 9 S HN 0.792 nan 8.310 nan 0.000 0.484 10 A N 2.051 124.876 122.820 0.008 0.000 1.897 10 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 10 A C 2.059 179.648 177.584 0.009 0.000 1.181 10 A CA 1.260 53.301 52.037 0.007 0.000 0.620 10 A CB -0.633 18.372 19.000 0.007 0.000 0.821 10 A HN 0.664 nan 8.150 nan 0.000 0.443 11 I N -4.044 116.533 120.570 0.012 0.000 3.883 11 I HA 0.398 4.567 4.170 -0.000 0.000 0.326 11 I C 1.948 178.076 176.117 0.019 0.000 1.283 11 I CA 0.658 61.968 61.300 0.016 0.000 1.161 11 I CB -0.133 37.878 38.000 0.018 0.000 1.012 11 I HN 0.126 nan 8.210 nan 0.000 0.421 12 A N 2.857 125.686 122.820 0.016 0.000 1.903 12 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 12 A C 0.198 177.795 177.584 0.021 0.000 1.191 12 A CA 2.061 54.108 52.037 0.017 0.000 0.638 12 A CB -2.055 16.952 19.000 0.013 0.000 0.823 12 A HN 0.439 nan 8.150 nan 0.000 0.451 13 P HA -0.043 nan 4.420 nan 0.000 0.225 13 P C 1.040 178.362 177.300 0.036 0.000 1.148 13 P CA 0.913 64.025 63.100 0.021 0.000 0.779 13 P CB -0.282 31.424 31.700 0.011 0.000 0.780 14 c N -1.513 117.113 118.600 0.043 0.000 2.539 14 c HA 0.068 4.638 4.570 -0.000 0.000 0.268 14 c C 2.430 176.575 174.090 0.090 0.000 1.395 14 c CA -0.109 56.266 56.329 0.077 0.000 1.757 14 c CB -1.493 41.060 42.510 0.071 0.000 1.851 14 c HN 0.178 nan 8.230 nan 0.000 0.545 15 I N 2.915 123.518 120.570 0.056 0.000 2.163 15 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 15 I C 2.704 178.847 176.117 0.042 0.000 1.085 15 I CA 2.293 63.617 61.300 0.040 0.000 1.347 15 I CB -1.698 36.316 38.000 0.025 0.000 1.044 15 I HN 0.427 nan 8.210 nan 0.000 0.408 16 S N 0.673 116.408 115.700 0.058 0.000 2.370 16 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 16 S C 2.159 176.810 174.600 0.086 0.000 1.033 16 S CA 1.306 59.541 58.200 0.059 0.000 1.011 16 S CB -1.304 61.934 63.200 0.063 0.000 0.852 16 S HN 0.483 nan 8.310 nan 0.000 0.457 17 Y N 2.783 123.082 120.300 -0.003 0.000 2.242 17 Y HA 0.206 4.756 4.550 -0.000 0.000 0.291 17 Y C 2.562 178.460 175.900 -0.003 0.000 1.137 17 Y CA 0.433 58.531 58.100 -0.003 0.000 1.181 17 Y CB -0.922 37.535 38.460 -0.005 0.000 0.989 17 Y HN 0.324 nan 8.280 nan 0.000 0.527 18 A N 0.221 122.990 122.820 -0.086 0.000 2.067 18 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 18 A C 2.159 179.659 177.584 -0.140 0.000 1.158 18 A CA 1.217 53.166 52.037 -0.146 0.000 0.661 18 A CB -0.474 18.505 19.000 -0.035 0.000 0.801 18 A HN 0.494 nan 8.150 nan 0.000 0.452 19 R N -1.620 118.822 120.500 -0.097 0.000 2.317 19 R HA 0.199 4.539 4.340 -0.000 0.000 0.208 19 R C 1.123 177.368 176.300 -0.091 0.000 0.914 19 R CA 0.561 56.618 56.100 -0.072 0.000 1.060 19 R CB 0.081 30.362 30.300 -0.032 0.000 1.015 19 R HN 0.652 nan 8.270 nan 0.000 0.498 20 G N 1.008 109.714 108.800 -0.157 0.000 2.159 20 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.227 20 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.227 20 G C -0.198 174.669 174.900 -0.055 0.000 0.986 20 G CA -0.406 44.608 45.100 -0.144 0.000 0.651 20 G HN 0.322 nan 8.290 nan 0.000 0.523 21 Q N -0.136 119.662 119.800 -0.003 0.000 2.241 21 Q HA 0.571 4.911 4.340 -0.000 0.000 0.254 21 Q C 0.648 176.742 176.000 0.156 0.000 0.917 21 Q CA 0.329 56.167 55.803 0.059 0.000 0.919 21 Q CB 1.827 30.592 28.738 0.046 0.000 1.237 21 Q HN 1.669 nan 8.270 nan 0.000 0.434 22 G N 0.659 109.539 108.800 0.133 0.000 2.699 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G C 0.287 175.312 174.900 0.208 0.000 1.301 22 G CA -0.207 44.985 45.100 0.153 0.000 0.816 22 G HN 0.741 nan 8.290 nan 0.000 0.595 23 S N -0.283 115.478 115.700 0.102 0.000 2.524 23 S HA 0.569 5.039 4.470 -0.000 0.000 0.216 23 S C 1.271 175.878 174.600 0.011 0.000 0.987 23 S CA 1.180 59.434 58.200 0.089 0.000 0.909 23 S CB 0.577 63.794 63.200 0.027 0.000 0.781 23 S HN 2.487 nan 8.310 nan 0.000 0.521 24 G N 1.224 109.868 108.800 -0.260 0.000 2.506 24 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 24 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 24 G C -3.545 170.735 174.900 -1.033 0.000 1.425 24 G CA -1.075 43.574 45.100 -0.752 0.000 0.788 24 G HN 0.044 nan 8.290 nan 0.000 0.490 25 P HA 0.286 nan 4.420 nan 0.000 0.275 25 P C 0.574 177.722 177.300 -0.253 0.000 1.227 25 P CA 0.062 62.851 63.100 -0.518 0.000 0.781 25 P CB 1.399 32.919 31.700 -0.300 0.000 0.906 26 S N 1.782 117.397 115.700 -0.142 0.000 2.589 26 S HA 0.248 4.717 4.470 -0.000 0.000 0.265 26 S C 1.617 176.178 174.600 -0.065 0.000 1.342 26 S CA 0.033 58.184 58.200 -0.082 0.000 1.005 26 S CB 0.361 63.537 63.200 -0.040 0.000 0.909 26 S HN 0.541 nan 8.310 nan 0.000 0.555 27 A N 2.269 125.059 122.820 -0.049 0.000 1.940 27 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 27 A C 2.227 179.794 177.584 -0.028 0.000 1.176 27 A CA 1.786 53.800 52.037 -0.038 0.000 0.631 27 A CB -1.843 17.140 19.000 -0.029 0.000 0.814 27 A HN 1.189 nan 8.150 nan 0.000 0.446 28 G N -1.015 107.771 108.800 -0.022 0.000 2.418 28 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.217 28 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.217 28 G C 1.811 176.704 174.900 -0.011 0.000 1.158 28 G CA 1.345 46.437 45.100 -0.013 0.000 0.771 28 G HN 0.680 nan 8.290 nan 0.000 0.545 29 c N 0.123 118.714 118.600 -0.015 0.000 2.432 29 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 29 c C 3.056 177.138 174.090 -0.014 0.000 1.249 29 c CA 1.398 57.723 56.329 -0.007 0.000 1.725 29 c CB -1.317 41.190 42.510 -0.005 0.000 2.028 29 c HN 0.511 nan 8.230 nan 0.000 0.477 30 c N 0.420 119.003 118.600 -0.028 0.000 2.422 30 c HA -0.048 4.521 4.570 -0.000 0.000 0.279 30 c C 3.207 177.285 174.090 -0.019 0.000 1.305 30 c CA 1.658 57.971 56.329 -0.028 0.000 1.757 30 c CB -1.719 40.767 42.510 -0.040 0.000 1.962 30 c HN 0.823 nan 8.230 nan 0.000 0.499 31 S N 0.828 116.518 115.700 -0.017 0.000 2.368 31 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 31 S C 1.986 176.581 174.600 -0.008 0.000 1.029 31 S CA 1.949 60.142 58.200 -0.012 0.000 0.988 31 S CB -0.467 62.727 63.200 -0.011 0.000 0.838 31 S HN 0.633 nan 8.310 nan 0.000 0.462 32 G N 0.602 109.399 108.800 -0.005 0.000 2.403 32 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 32 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 32 G C 1.472 176.371 174.900 -0.002 0.000 1.154 32 G CA 0.925 46.024 45.100 -0.002 0.000 0.784 32 G HN 0.459 nan 8.290 nan 0.000 0.538 33 V N 0.489 120.400 119.914 -0.005 0.000 2.295 33 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 33 V C 2.784 178.872 176.094 -0.010 0.000 1.049 33 V CA 2.129 64.425 62.300 -0.007 0.000 1.024 33 V CB -0.454 31.363 31.823 -0.011 0.000 0.648 33 V HN 0.343 nan 8.190 nan 0.000 0.447 34 R N -0.307 120.186 120.500 -0.011 0.000 2.096 34 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 34 R C 2.589 178.885 176.300 -0.006 0.000 1.127 34 R CA 1.695 57.788 56.100 -0.011 0.000 0.968 34 R CB -0.289 30.004 30.300 -0.012 0.000 0.861 34 R HN 0.471 nan 8.270 nan 0.000 0.440 35 S N 0.718 116.416 115.700 -0.004 0.000 2.359 35 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 35 S C 1.680 176.281 174.600 0.001 0.000 1.035 35 S CA 1.077 59.276 58.200 -0.001 0.000 1.018 35 S CB -0.259 62.941 63.200 -0.000 0.000 0.876 35 S HN 0.187 nan 8.310 nan 0.000 0.448 36 L N 2.534 123.758 121.223 0.001 0.000 2.017 36 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 36 L C 2.021 178.894 176.870 0.005 0.000 1.073 36 L CA 1.705 56.548 54.840 0.005 0.000 0.745 36 L CB -1.079 40.984 42.059 0.006 0.000 0.894 36 L HN 0.255 nan 8.230 nan 0.000 0.432 37 N N -0.446 118.254 118.700 -0.000 0.000 2.094 37 N HA -0.221 4.518 4.740 -0.000 0.000 0.191 37 N C 1.549 177.061 175.510 0.003 0.000 1.023 37 N CA 1.648 54.697 53.050 -0.001 0.000 0.857 37 N CB -0.170 38.311 38.487 -0.009 0.000 1.013 37 N HN 0.371 nan 8.380 nan 0.000 0.426 38 N N 0.151 118.852 118.700 0.002 0.000 2.188 38 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 38 N C 1.523 177.036 175.510 0.006 0.000 1.018 38 N CA 1.208 54.260 53.050 0.003 0.000 0.858 38 N CB -0.648 37.839 38.487 0.001 0.000 0.989 38 N HN 0.375 nan 8.380 nan 0.000 0.426 39 A N 0.890 123.714 122.820 0.007 0.000 1.930 39 A HA 0.162 4.481 4.320 -0.000 0.000 0.217 39 A C 1.269 178.860 177.584 0.012 0.000 1.175 39 A CA 1.078 53.120 52.037 0.008 0.000 0.627 39 A CB -0.545 18.460 19.000 0.008 0.000 0.815 39 A HN 0.276 nan 8.150 nan 0.000 0.443 40 A N 0.677 123.506 122.820 0.015 0.000 2.544 40 A HA 0.442 4.762 4.320 -0.000 0.000 0.301 40 A C 1.022 178.618 177.584 0.020 0.000 1.368 40 A CA -0.098 51.951 52.037 0.021 0.000 1.045 40 A CB -0.432 18.585 19.000 0.029 0.000 1.129 40 A HN 0.612 nan 8.150 nan 0.000 0.540 41 R N 1.305 121.815 120.500 0.017 0.000 2.476 41 R HA 0.150 4.490 4.340 -0.000 0.000 0.276 41 R C 0.061 176.370 176.300 0.015 0.000 0.941 41 R CA 0.598 56.706 56.100 0.015 0.000 1.088 41 R CB -0.066 30.241 30.300 0.011 0.000 1.216 41 R HN 0.555 nan 8.270 nan 0.000 0.533 42 T N -3.671 110.892 114.554 0.016 0.000 2.901 42 T HA 0.288 4.638 4.350 -0.000 0.000 0.293 42 T C 0.784 175.494 174.700 0.017 0.000 1.084 42 T CA -0.592 61.516 62.100 0.014 0.000 1.008 42 T CB 2.062 70.937 68.868 0.010 0.000 1.170 42 T HN -0.116 nan 8.240 nan 0.000 0.509 43 T N 1.153 115.716 114.554 0.014 0.000 2.720 43 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 43 T C 2.345 177.051 174.700 0.010 0.000 1.037 43 T CA 1.702 63.809 62.100 0.012 0.000 1.144 43 T CB -0.820 68.052 68.868 0.006 0.000 0.864 43 T HN 0.823 nan 8.240 nan 0.000 0.444 44 A N 1.946 124.770 122.820 0.008 0.000 1.902 44 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 44 A C 2.131 179.722 177.584 0.011 0.000 1.181 44 A CA 1.805 53.846 52.037 0.007 0.000 0.623 44 A CB -0.643 18.360 19.000 0.005 0.000 0.818 44 A HN 0.352 nan 8.150 nan 0.000 0.443 45 D N -0.511 119.898 120.400 0.015 0.000 2.097 45 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 45 D C 2.196 178.514 176.300 0.029 0.000 0.989 45 D CA 1.185 55.197 54.000 0.020 0.000 0.827 45 D CB -0.352 40.460 40.800 0.019 0.000 0.966 45 D HN 0.450 nan 8.370 nan 0.000 0.456 46 R N 0.302 120.824 120.500 0.036 0.000 2.115 46 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 46 R C 2.383 178.716 176.300 0.055 0.000 1.111 46 R CA 0.694 56.829 56.100 0.059 0.000 0.976 46 R CB 0.022 30.366 30.300 0.073 0.000 0.870 46 R HN 0.146 nan 8.270 nan 0.000 0.445 47 R N 0.111 120.625 120.500 0.022 0.000 2.090 47 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 47 R C 2.287 178.593 176.300 0.010 0.000 1.110 47 R CA 1.169 57.270 56.100 0.000 0.000 0.973 47 R CB -0.190 30.101 30.300 -0.014 0.000 0.869 47 R HN 0.169 nan 8.270 nan 0.000 0.440 48 A N 1.258 124.088 122.820 0.016 0.000 1.873 48 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 48 A C 2.357 179.958 177.584 0.029 0.000 1.186 48 A CA 1.541 53.588 52.037 0.017 0.000 0.616 48 A CB -0.625 18.384 19.000 0.015 0.000 0.823 48 A HN 0.366 nan 8.150 nan 0.000 0.442 49 A N -1.028 121.816 122.820 0.040 0.000 1.933 49 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 49 A C 2.389 180.017 177.584 0.075 0.000 1.175 49 A CA 1.731 53.799 52.037 0.052 0.000 0.628 49 A CB -1.444 17.590 19.000 0.057 0.000 0.814 49 A HN 0.813 nan 8.150 nan 0.000 0.444 50 c N 0.023 118.680 118.600 0.094 0.000 2.413 50 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 50 c C 2.584 176.714 174.090 0.067 0.000 1.248 50 c CA 1.499 57.900 56.329 0.120 0.000 1.742 50 c CB -1.548 40.990 42.510 0.048 0.000 2.017 50 c HN 0.640 nan 8.230 nan 0.000 0.481 51 N N 0.012 118.732 118.700 0.034 0.000 2.188 51 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 51 N C 1.741 177.268 175.510 0.028 0.000 1.018 51 N CA 1.837 54.901 53.050 0.022 0.000 0.858 51 N CB -0.518 37.974 38.487 0.009 0.000 0.989 51 N HN 0.593 nan 8.380 nan 0.000 0.426 52 c N 0.902 119.520 118.600 0.031 0.000 2.429 52 c HA 0.014 4.583 4.570 -0.000 0.000 0.277 52 c C 2.836 176.946 174.090 0.033 0.000 1.262 52 c CA 0.209 56.555 56.329 0.028 0.000 1.733 52 c CB -1.187 41.338 42.510 0.026 0.000 2.010 52 c HN 0.391 nan 8.230 nan 0.000 0.483 53 L N 0.758 122.010 121.223 0.048 0.000 2.156 53 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 53 L C 2.635 179.535 176.870 0.051 0.000 1.095 53 L CA 1.382 56.252 54.840 0.051 0.000 0.770 53 L CB -0.605 41.493 42.059 0.066 0.000 0.914 53 L HN 0.372 nan 8.230 nan 0.000 0.439 54 K N 0.392 120.825 120.400 0.056 0.000 2.097 54 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 54 K C 2.018 178.636 176.600 0.029 0.000 1.050 54 K CA 1.337 57.652 56.287 0.047 0.000 0.938 54 K CB -0.089 32.436 32.500 0.041 0.000 0.718 54 K HN 0.286 nan 8.250 nan 0.000 0.442 55 N N 0.279 118.993 118.700 0.024 0.000 2.142 55 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 55 N C 1.669 177.189 175.510 0.016 0.000 1.023 55 N CA 1.183 54.243 53.050 0.017 0.000 0.852 55 N CB -0.027 38.469 38.487 0.015 0.000 0.998 55 N HN 0.263 nan 8.380 nan 0.000 0.424 56 A N 0.912 123.743 122.820 0.019 0.000 1.930 56 A HA 0.075 4.394 4.320 -0.000 0.000 0.217 56 A C 2.367 179.960 177.584 0.015 0.000 1.175 56 A CA 1.641 53.688 52.037 0.017 0.000 0.627 56 A CB -0.779 18.233 19.000 0.019 0.000 0.815 56 A HN 0.470 nan 8.150 nan 0.000 0.443 57 A N -0.293 122.538 122.820 0.018 0.000 1.930 57 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 57 A C 2.394 179.983 177.584 0.009 0.000 1.175 57 A CA 1.704 53.749 52.037 0.014 0.000 0.627 57 A CB -0.782 18.230 19.000 0.021 0.000 0.815 57 A HN 1.000 nan 8.150 nan 0.000 0.443 58 A N -0.830 121.996 122.820 0.011 0.000 2.066 58 A HA 0.266 4.585 4.320 -0.000 0.000 0.218 58 A C 1.943 179.529 177.584 0.004 0.000 1.157 58 A CA 1.424 53.465 52.037 0.007 0.000 0.670 58 A CB -0.644 18.361 19.000 0.008 0.000 0.804 58 A HN 0.768 nan 8.150 nan 0.000 0.453 59 G N -0.772 108.030 108.800 0.004 0.000 3.502 59 G HA2 0.405 4.365 3.960 -0.000 0.000 0.267 59 G HA3 0.405 4.365 3.960 -0.000 0.000 0.267 59 G C -0.084 174.816 174.900 0.001 0.000 1.090 59 G CA 0.010 45.112 45.100 0.003 0.000 0.795 59 G HN 0.153 nan 8.290 nan 0.000 0.535 60 V N 1.859 121.772 119.914 -0.002 0.000 2.372 60 V HA 0.263 4.383 4.120 -0.000 0.000 0.261 60 V C 0.843 176.932 176.094 -0.009 0.000 1.055 60 V CA -0.609 61.688 62.300 -0.005 0.000 0.930 60 V CB 0.806 32.623 31.823 -0.010 0.000 1.031 60 V HN 0.290 nan 8.190 nan 0.000 0.479 61 S N 4.891 120.587 115.700 -0.007 0.000 2.525 61 S HA 0.400 4.870 4.470 -0.000 0.000 0.285 61 S C 1.216 175.809 174.600 -0.013 0.000 1.283 61 S CA 0.491 58.686 58.200 -0.008 0.000 1.072 61 S CB 0.013 63.211 63.200 -0.005 0.000 0.867 61 S HN 1.977 nan 8.310 nan 0.000 0.492 62 G N 3.335 112.126 108.800 -0.015 0.000 2.182 62 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.248 62 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.248 62 G C -0.070 174.811 174.900 -0.031 0.000 1.042 62 G CA 0.089 45.177 45.100 -0.020 0.000 0.775 62 G HN 1.199 nan 8.290 nan 0.000 0.501 63 L N 0.528 121.733 121.223 -0.030 0.000 2.578 63 L HA 0.392 4.731 4.340 -0.000 0.000 0.279 63 L C 0.448 177.285 176.870 -0.055 0.000 1.227 63 L CA 0.448 55.263 54.840 -0.041 0.000 0.900 63 L CB 0.359 42.400 42.059 -0.030 0.000 1.144 63 L HN 0.339 nan 8.230 nan 0.000 0.496 64 N N 3.527 122.176 118.700 -0.085 0.000 2.609 64 N HA 0.450 5.190 4.740 -0.000 0.000 0.234 64 N C 0.825 176.274 175.510 -0.103 0.000 1.001 64 N CA 0.339 53.328 53.050 -0.102 0.000 0.926 64 N CB 1.342 39.739 38.487 -0.150 0.000 1.130 64 N HN 0.847 nan 8.380 nan 0.000 0.510 65 A N 2.811 125.592 122.820 -0.066 0.000 1.940 65 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 65 A C 2.018 179.569 177.584 -0.054 0.000 1.176 65 A CA 1.822 53.829 52.037 -0.050 0.000 0.631 65 A CB -1.007 17.975 19.000 -0.030 0.000 0.814 65 A HN 0.724 nan 8.150 nan 0.000 0.446 66 G N -0.043 108.721 108.800 -0.060 0.000 2.421 66 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 66 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 66 G C 1.429 176.290 174.900 -0.066 0.000 1.171 66 G CA 1.165 46.236 45.100 -0.048 0.000 0.775 66 G HN 0.536 nan 8.290 nan 0.000 0.543 67 N N 1.273 119.875 118.700 -0.164 0.000 2.069 67 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 67 N C 2.499 177.901 175.510 -0.180 0.000 1.031 67 N CA 1.470 54.317 53.050 -0.338 0.000 0.852 67 N CB -0.684 37.319 38.487 -0.806 0.000 1.018 67 N HN 0.301 nan 8.380 nan 0.000 0.423 68 A N 0.715 123.447 122.820 -0.148 0.000 1.892 68 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 68 A C 2.273 179.860 177.584 0.004 0.000 1.188 68 A CA 2.250 54.258 52.037 -0.048 0.000 0.631 68 A CB -1.066 17.907 19.000 -0.046 0.000 0.822 68 A HN 0.344 nan 8.150 nan 0.000 0.447 69 A N -0.152 122.666 122.820 -0.004 0.000 2.015 69 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 69 A C 2.356 179.954 177.584 0.024 0.000 1.163 69 A CA 1.995 54.036 52.037 0.006 0.000 0.646 69 A CB -0.720 18.280 19.000 0.001 0.000 0.806 69 A HN 1.059 nan 8.150 nan 0.000 0.448 70 S N -0.582 115.152 115.700 0.056 0.000 2.562 70 S HA 0.070 4.539 4.470 -0.000 0.000 0.221 70 S C 1.664 176.327 174.600 0.104 0.000 0.975 70 S CA 0.592 58.843 58.200 0.084 0.000 0.918 70 S CB -0.674 62.600 63.200 0.123 0.000 0.772 70 S HN 0.456 nan 8.310 nan 0.000 0.531 71 I N 2.348 122.991 120.570 0.122 0.000 2.127 71 I HA -0.081 4.089 4.170 -0.000 0.000 0.241 71 I C -0.669 175.462 176.117 0.024 0.000 1.075 71 I CA 1.126 62.484 61.300 0.097 0.000 1.334 71 I CB -1.329 36.740 38.000 0.115 0.000 1.040 71 I HN 0.264 nan 8.210 nan 0.000 0.405 72 P HA -0.199 nan 4.420 nan 0.000 0.215 72 P C 1.900 179.189 177.300 -0.020 0.000 1.157 72 P CA 2.175 65.260 63.100 -0.024 0.000 0.874 72 P CB -0.131 31.538 31.700 -0.051 0.000 0.790 73 S N -0.284 115.409 115.700 -0.011 0.000 2.368 73 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 73 S C 1.863 176.456 174.600 -0.012 0.000 1.030 73 S CA 1.225 59.419 58.200 -0.010 0.000 0.999 73 S CB -1.057 62.141 63.200 -0.002 0.000 0.844 73 S HN 0.111 nan 8.310 nan 0.000 0.459 74 K N -0.070 120.325 120.400 -0.009 0.000 2.283 74 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 74 K C 1.713 178.285 176.600 -0.045 0.000 1.048 74 K CA 1.128 57.397 56.287 -0.030 0.000 0.948 74 K CB -0.331 32.142 32.500 -0.045 0.000 0.742 74 K HN 0.453 nan 8.250 nan 0.000 0.458 75 c N 0.023 118.601 118.600 -0.037 0.000 2.697 75 c HA 0.200 4.770 4.570 -0.000 0.000 0.267 75 c C 1.353 175.425 174.090 -0.029 0.000 1.278 75 c CA 0.187 56.493 56.329 -0.038 0.000 1.708 75 c CB -0.582 41.909 42.510 -0.033 0.000 1.860 75 c HN 0.752 nan 8.230 nan 0.000 0.589 76 G N 1.202 109.987 108.800 -0.026 0.000 2.147 76 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 76 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 76 G C 0.017 174.904 174.900 -0.021 0.000 1.005 76 G CA 0.525 45.612 45.100 -0.022 0.000 0.713 76 G HN 1.063 nan 8.290 nan 0.000 0.515 77 V N -2.395 117.504 119.914 -0.025 0.000 2.459 77 V HA 0.901 5.021 4.120 -0.000 0.000 0.295 77 V C 0.189 176.261 176.094 -0.036 0.000 1.029 77 V CA -0.531 61.752 62.300 -0.029 0.000 0.874 77 V CB 1.944 33.748 31.823 -0.031 0.000 0.985 77 V HN 0.486 nan 8.190 nan 0.000 0.438 78 S N 6.285 121.965 115.700 -0.034 0.000 2.462 78 S HA 0.804 5.274 4.470 -0.000 0.000 0.294 78 S C -0.158 174.409 174.600 -0.056 0.000 1.144 78 S CA -0.548 57.628 58.200 -0.040 0.000 1.088 78 S CB 0.955 64.141 63.200 -0.023 0.000 1.009 78 S HN 0.949 nan 8.310 nan 0.000 0.484 79 I N 0.128 120.643 120.570 -0.092 0.000 2.689 79 I HA 0.542 4.711 4.170 -0.000 0.000 0.299 79 I C -2.340 173.707 176.117 -0.116 0.000 1.059 79 I CA -2.771 58.441 61.300 -0.146 0.000 1.055 79 I CB 1.696 39.513 38.000 -0.305 0.000 1.243 79 I HN 0.298 nan 8.210 nan 0.000 0.425 80 P HA 0.094 nan 4.420 nan 0.000 0.242 80 P C -0.960 176.441 177.300 0.169 0.000 1.197 80 P CA 0.906 64.058 63.100 0.086 0.000 0.765 80 P CB -0.324 31.473 31.700 0.162 0.000 0.936 81 Y N -4.864 115.440 120.300 0.005 0.000 2.655 81 Y HA 0.679 5.228 4.550 -0.000 0.000 0.336 81 Y C -0.678 175.226 175.900 0.006 0.000 1.154 81 Y CA -1.572 56.531 58.100 0.005 0.000 1.055 81 Y CB 0.125 38.588 38.460 0.004 0.000 1.295 81 Y HN -0.483 nan 8.280 nan 0.000 0.465 82 T N 3.840 118.449 114.554 0.092 0.000 2.767 82 T HA 0.407 4.756 4.350 -0.000 0.000 0.288 82 T C -0.100 174.662 174.700 0.104 0.000 0.963 82 T CA -0.502 61.610 62.100 0.019 0.000 1.019 82 T CB 0.338 69.229 68.868 0.038 0.000 0.923 82 T HN 0.428 nan 8.240 nan 0.000 0.468 83 I N 3.768 124.356 120.570 0.029 0.000 2.587 83 I HA 0.270 4.439 4.170 -0.000 0.000 0.284 83 I C 0.798 176.964 176.117 0.081 0.000 1.134 83 I CA 0.467 61.829 61.300 0.103 0.000 1.410 83 I CB -0.201 37.827 38.000 0.046 0.000 1.392 83 I HN 0.619 nan 8.210 nan 0.000 0.545 84 S N 3.727 119.485 115.700 0.097 0.000 2.588 84 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 84 S C 0.828 175.456 174.600 0.047 0.000 1.157 84 S CA -0.005 58.230 58.200 0.058 0.000 0.824 84 S CB 1.456 64.690 63.200 0.056 0.000 1.126 84 S HN 0.723 nan 8.310 nan 0.000 0.464 85 T N 0.415 114.986 114.554 0.028 0.000 3.051 85 T HA 0.031 4.381 4.350 -0.000 0.000 0.269 85 T C 1.412 176.121 174.700 0.015 0.000 1.127 85 T CA 1.498 63.609 62.100 0.019 0.000 1.107 85 T CB -0.404 68.471 68.868 0.012 0.000 0.898 85 T HN 0.356 nan 8.240 nan 0.000 0.517 86 S N 0.959 116.671 115.700 0.020 0.000 2.528 86 S HA 0.105 4.575 4.470 -0.000 0.000 0.219 86 S C 0.832 175.436 174.600 0.008 0.000 0.985 86 S CA -0.066 58.142 58.200 0.013 0.000 0.914 86 S CB -0.196 63.014 63.200 0.016 0.000 0.776 86 S HN 0.612 nan 8.310 nan 0.000 0.526 87 T N 3.238 117.802 114.554 0.018 0.000 2.928 87 T HA 0.051 4.401 4.350 -0.000 0.000 0.305 87 T C -0.264 174.404 174.700 -0.054 0.000 1.035 87 T CA 0.051 62.143 62.100 -0.013 0.000 1.145 87 T CB 0.456 69.335 68.868 0.018 0.000 0.963 87 T HN 0.051 nan 8.240 nan 0.000 0.545 88 D N 1.804 122.148 120.400 -0.093 0.000 2.473 88 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 88 D C 0.624 176.839 176.300 -0.143 0.000 1.089 88 D CA -0.868 53.079 54.000 -0.089 0.000 0.883 88 D CB 0.046 40.805 40.800 -0.069 0.000 1.029 88 D HN 0.521 nan 8.370 nan 0.000 0.517 89 c N 1.803 120.326 118.600 -0.127 0.000 2.449 89 c HA -0.072 4.497 4.570 -0.000 0.000 0.283 89 c C 2.420 176.443 174.090 -0.113 0.000 1.453 89 c CA 0.989 57.229 56.329 -0.148 0.000 1.779 89 c CB -1.450 41.010 42.510 -0.084 0.000 1.779 89 c HN 0.728 nan 8.230 nan 0.000 0.546 90 S N 1.413 117.063 115.700 -0.084 0.000 2.603 90 S HA -0.075 4.395 4.470 -0.000 0.000 0.220 90 S C 1.572 176.131 174.600 -0.068 0.000 0.967 90 S CA 0.347 58.510 58.200 -0.061 0.000 0.920 90 S CB -0.425 62.749 63.200 -0.043 0.000 0.773 90 S HN 0.867 nan 8.310 nan 0.000 0.529 91 R N 0.244 120.685 120.500 -0.098 0.000 2.437 91 R HA 0.409 4.749 4.340 -0.000 0.000 0.257 91 R C -0.491 175.743 176.300 -0.111 0.000 0.927 91 R CA -0.297 55.751 56.100 -0.088 0.000 1.078 91 R CB -0.031 30.222 30.300 -0.080 0.000 1.161 91 R HN 0.234 nan 8.270 nan 0.000 0.529 92 V N 2.186 122.007 119.914 -0.155 0.000 2.686 92 V HA 0.089 4.209 4.120 -0.000 0.000 0.295 92 V C 0.178 176.238 176.094 -0.057 0.000 1.055 92 V CA -0.274 61.929 62.300 -0.163 0.000 1.050 92 V CB 1.109 32.785 31.823 -0.245 0.000 0.984 92 V HN 0.346 nan 8.190 nan 0.000 0.482 93 N N 0.000 118.693 118.700 -0.011 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.052 53.050 0.004 0.000 0.885 93 N CB 0.000 38.495 38.487 0.013 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667