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 1fk3_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 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 I N 2.013 122.589 120.570 0.011 0.000 2.498 2 I HA 0.547 4.716 4.170 -0.000 0.000 0.290 2 I C -0.141 175.983 176.117 0.012 0.000 1.032 2 I CA -0.097 61.211 61.300 0.013 0.000 1.073 2 I CB 1.618 39.629 38.000 0.018 0.000 1.251 2 I HN 0.694 nan 8.210 nan 0.000 0.426 3 S N 3.321 119.028 115.700 0.011 0.000 2.607 3 S HA 0.365 4.834 4.470 -0.000 0.000 0.303 3 S C 0.754 175.361 174.600 0.012 0.000 1.086 3 S CA -0.650 57.556 58.200 0.010 0.000 0.995 3 S CB 1.743 64.948 63.200 0.008 0.000 1.084 3 S HN 0.676 nan 8.310 nan 0.000 0.507 4 c N 1.157 119.764 118.600 0.012 0.000 2.446 4 c HA 0.156 4.726 4.570 -0.000 0.000 0.279 4 c C 2.739 176.837 174.090 0.012 0.000 1.366 4 c CA 0.858 57.195 56.329 0.013 0.000 1.763 4 c CB -1.760 40.758 42.510 0.012 0.000 1.929 4 c HN 1.051 nan 8.230 nan 0.000 0.509 5 G N -0.286 108.520 108.800 0.010 0.000 2.422 5 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 5 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 5 G C 1.587 176.493 174.900 0.010 0.000 1.140 5 G CA 0.765 45.871 45.100 0.009 0.000 0.775 5 G HN 0.664 nan 8.290 nan 0.000 0.545 6 Q N 0.100 119.906 119.800 0.010 0.000 2.046 6 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 6 Q C 2.594 178.601 176.000 0.012 0.000 0.975 6 Q CA 1.588 57.397 55.803 0.010 0.000 0.836 6 Q CB -0.184 28.560 28.738 0.010 0.000 0.896 6 Q HN 0.286 nan 8.270 nan 0.000 0.428 7 V N 1.368 121.291 119.914 0.015 0.000 2.295 7 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 7 V C 2.493 178.596 176.094 0.016 0.000 1.049 7 V CA 1.876 64.187 62.300 0.017 0.000 1.024 7 V CB -1.196 30.640 31.823 0.022 0.000 0.648 7 V HN 0.557 nan 8.190 nan 0.000 0.447 8 A N -0.218 122.611 122.820 0.015 0.000 1.908 8 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 8 A C 2.463 180.054 177.584 0.013 0.000 1.181 8 A CA 2.470 54.516 52.037 0.014 0.000 0.627 8 A CB -0.733 18.275 19.000 0.013 0.000 0.818 8 A HN 0.541 nan 8.150 nan 0.000 0.445 9 S N -0.169 115.537 115.700 0.011 0.000 2.383 9 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 9 S C 2.267 176.873 174.600 0.010 0.000 1.026 9 S CA 1.041 59.247 58.200 0.010 0.000 0.981 9 S CB -0.421 62.784 63.200 0.008 0.000 0.818 9 S HN 0.802 nan 8.310 nan 0.000 0.472 10 A N 2.076 124.902 122.820 0.010 0.000 1.898 10 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 10 A C 2.093 179.684 177.584 0.011 0.000 1.181 10 A CA 1.396 53.438 52.037 0.009 0.000 0.620 10 A CB -0.710 18.295 19.000 0.009 0.000 0.819 10 A HN 0.661 nan 8.150 nan 0.000 0.442 11 I N -3.630 116.949 120.570 0.014 0.000 3.684 11 I HA 0.325 4.495 4.170 -0.000 0.000 0.304 11 I C 2.011 178.141 176.117 0.022 0.000 1.278 11 I CA 0.743 62.054 61.300 0.018 0.000 1.272 11 I CB -0.222 37.791 38.000 0.022 0.000 1.029 11 I HN 0.149 nan 8.210 nan 0.000 0.458 12 A N 2.804 125.635 122.820 0.018 0.000 1.903 12 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 12 A C 0.260 177.858 177.584 0.022 0.000 1.191 12 A CA 2.050 54.097 52.037 0.018 0.000 0.638 12 A CB -2.098 16.910 19.000 0.014 0.000 0.823 12 A HN 0.456 nan 8.150 nan 0.000 0.451 13 P HA -0.041 nan 4.420 nan 0.000 0.225 13 P C 1.078 178.401 177.300 0.038 0.000 1.148 13 P CA 0.886 63.999 63.100 0.022 0.000 0.779 13 P CB -0.310 31.396 31.700 0.012 0.000 0.780 14 c N -1.362 117.265 118.600 0.045 0.000 2.514 14 c HA 0.052 4.622 4.570 -0.000 0.000 0.271 14 c C 2.448 176.596 174.090 0.095 0.000 1.399 14 c CA -0.015 56.361 56.329 0.079 0.000 1.765 14 c CB -1.453 41.100 42.510 0.071 0.000 1.893 14 c HN 0.179 nan 8.230 nan 0.000 0.531 15 I N 2.840 123.446 120.570 0.059 0.000 2.208 15 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 15 I C 2.696 178.839 176.117 0.044 0.000 1.097 15 I CA 2.159 63.485 61.300 0.042 0.000 1.363 15 I CB -1.704 36.311 38.000 0.026 0.000 1.051 15 I HN 0.442 nan 8.210 nan 0.000 0.413 16 S N 0.780 116.515 115.700 0.059 0.000 2.370 16 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 16 S C 2.189 176.841 174.600 0.087 0.000 1.033 16 S CA 1.183 59.419 58.200 0.060 0.000 1.011 16 S CB -1.245 61.992 63.200 0.063 0.000 0.852 16 S HN 0.472 nan 8.310 nan 0.000 0.457 17 Y N 2.759 123.058 120.300 -0.002 0.000 2.242 17 Y HA 0.200 4.750 4.550 -0.000 0.000 0.291 17 Y C 2.613 178.511 175.900 -0.002 0.000 1.137 17 Y CA 0.486 58.584 58.100 -0.002 0.000 1.181 17 Y CB -0.978 37.480 38.460 -0.004 0.000 0.989 17 Y HN 0.333 nan 8.280 nan 0.000 0.527 18 A N 0.201 122.973 122.820 -0.081 0.000 2.070 18 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 18 A C 2.190 179.691 177.584 -0.139 0.000 1.159 18 A CA 1.425 53.380 52.037 -0.136 0.000 0.656 18 A CB -0.508 18.474 19.000 -0.029 0.000 0.800 18 A HN 0.503 nan 8.150 nan 0.000 0.453 19 R N -1.795 118.646 120.500 -0.097 0.000 2.310 19 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 19 R C 1.198 177.440 176.300 -0.096 0.000 0.933 19 R CA 0.581 56.637 56.100 -0.074 0.000 1.054 19 R CB 0.081 30.362 30.300 -0.033 0.000 0.985 19 R HN 0.660 nan 8.270 nan 0.000 0.489 20 G N 0.642 109.342 108.800 -0.166 0.000 2.179 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 20 G C -0.168 174.695 174.900 -0.061 0.000 0.990 20 G CA -0.493 44.516 45.100 -0.151 0.000 0.646 20 G HN 0.316 nan 8.290 nan 0.000 0.517 21 Q N 0.182 119.978 119.800 -0.006 0.000 2.267 21 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 21 Q C 0.738 176.837 176.000 0.166 0.000 0.923 21 Q CA 0.477 56.317 55.803 0.063 0.000 0.925 21 Q CB 1.600 30.370 28.738 0.054 0.000 1.195 21 Q HN 1.643 nan 8.270 nan 0.000 0.417 22 G N 0.858 109.740 108.800 0.138 0.000 2.707 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 22 G C 0.283 175.313 174.900 0.217 0.000 1.315 22 G CA -0.214 44.980 45.100 0.157 0.000 0.832 22 G HN 0.739 nan 8.290 nan 0.000 0.573 23 S N -0.590 115.179 115.700 0.114 0.000 2.548 23 S HA 0.582 5.052 4.470 -0.000 0.000 0.215 23 S C 1.203 175.820 174.600 0.028 0.000 0.976 23 S CA 1.114 59.376 58.200 0.104 0.000 0.908 23 S CB 0.651 63.873 63.200 0.036 0.000 0.781 23 S HN 2.482 nan 8.310 nan 0.000 0.519 24 G N 1.362 110.010 108.800 -0.253 0.000 2.466 24 G HA2 0.510 4.469 3.960 -0.000 0.000 0.291 24 G HA3 0.510 4.469 3.960 -0.000 0.000 0.291 24 G C -3.549 170.709 174.900 -1.070 0.000 1.460 24 G CA -1.087 43.553 45.100 -0.767 0.000 0.791 24 G HN 0.025 nan 8.290 nan 0.000 0.505 25 P HA 0.269 nan 4.420 nan 0.000 0.271 25 P C 0.623 177.762 177.300 -0.269 0.000 1.216 25 P CA 0.092 62.866 63.100 -0.544 0.000 0.776 25 P CB 1.323 32.841 31.700 -0.304 0.000 0.881 26 S N 1.840 117.449 115.700 -0.150 0.000 2.608 26 S HA 0.288 4.757 4.470 -0.000 0.000 0.261 26 S C 1.622 176.181 174.600 -0.069 0.000 1.314 26 S CA 0.001 58.148 58.200 -0.089 0.000 0.992 26 S CB 0.321 63.495 63.200 -0.045 0.000 0.935 26 S HN 0.529 nan 8.310 nan 0.000 0.564 27 A N 1.589 124.378 122.820 -0.051 0.000 1.908 27 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 27 A C 2.214 179.781 177.584 -0.029 0.000 1.181 27 A CA 1.782 53.796 52.037 -0.039 0.000 0.627 27 A CB -1.851 17.131 19.000 -0.030 0.000 0.818 27 A HN 1.162 nan 8.150 nan 0.000 0.445 28 G N -1.090 107.697 108.800 -0.023 0.000 2.418 28 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 28 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 28 G C 1.795 176.688 174.900 -0.011 0.000 1.158 28 G CA 1.300 46.392 45.100 -0.013 0.000 0.771 28 G HN 0.660 nan 8.290 nan 0.000 0.545 29 c N 0.173 118.764 118.600 -0.015 0.000 2.436 29 c HA -0.090 4.480 4.570 -0.000 0.000 0.277 29 c C 3.055 177.136 174.090 -0.014 0.000 1.241 29 c CA 1.419 57.743 56.329 -0.008 0.000 1.721 29 c CB -1.308 41.196 42.510 -0.009 0.000 2.043 29 c HN 0.511 nan 8.230 nan 0.000 0.472 30 c N 0.268 118.850 118.600 -0.028 0.000 2.422 30 c HA -0.050 4.519 4.570 -0.000 0.000 0.279 30 c C 3.196 177.274 174.090 -0.020 0.000 1.305 30 c CA 1.649 57.961 56.329 -0.028 0.000 1.757 30 c CB -1.735 40.751 42.510 -0.040 0.000 1.962 30 c HN 0.818 nan 8.230 nan 0.000 0.499 31 S N 0.682 116.372 115.700 -0.017 0.000 2.368 31 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 31 S C 2.013 176.608 174.600 -0.008 0.000 1.030 31 S CA 1.909 60.102 58.200 -0.012 0.000 0.999 31 S CB -0.483 62.711 63.200 -0.011 0.000 0.844 31 S HN 0.650 nan 8.310 nan 0.000 0.459 32 G N 0.570 109.367 108.800 -0.005 0.000 2.408 32 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 32 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 32 G C 1.481 176.380 174.900 -0.001 0.000 1.150 32 G CA 0.970 46.069 45.100 -0.001 0.000 0.776 32 G HN 0.456 nan 8.290 nan 0.000 0.542 33 V N 0.381 120.293 119.914 -0.004 0.000 2.343 33 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 33 V C 2.805 178.894 176.094 -0.010 0.000 1.051 33 V CA 2.071 64.367 62.300 -0.007 0.000 1.036 33 V CB -0.414 31.402 31.823 -0.011 0.000 0.654 33 V HN 0.337 nan 8.190 nan 0.000 0.451 34 R N -0.341 120.152 120.500 -0.011 0.000 2.092 34 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 34 R C 2.671 178.967 176.300 -0.006 0.000 1.119 34 R CA 1.610 57.703 56.100 -0.011 0.000 0.970 34 R CB -0.394 29.898 30.300 -0.012 0.000 0.864 34 R HN 0.495 nan 8.270 nan 0.000 0.440 35 S N 0.347 116.045 115.700 -0.004 0.000 2.359 35 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 35 S C 1.846 176.447 174.600 0.002 0.000 1.035 35 S CA 1.163 59.362 58.200 -0.001 0.000 1.018 35 S CB -0.220 62.980 63.200 -0.000 0.000 0.876 35 S HN 0.287 nan 8.310 nan 0.000 0.448 36 L N 2.532 123.757 121.223 0.003 0.000 2.056 36 L HA 0.026 4.365 4.340 -0.000 0.000 0.207 36 L C 2.139 179.014 176.870 0.007 0.000 1.078 36 L CA 2.129 56.974 54.840 0.007 0.000 0.749 36 L CB -1.301 40.764 42.059 0.009 0.000 0.901 36 L HN 0.426 nan 8.230 nan 0.000 0.433 37 N N -0.516 118.184 118.700 0.001 0.000 2.149 37 N HA -0.210 4.529 4.740 -0.000 0.000 0.188 37 N C 1.530 177.043 175.510 0.004 0.000 1.019 37 N CA 1.579 54.629 53.050 -0.000 0.000 0.857 37 N CB -0.134 38.347 38.487 -0.011 0.000 0.997 37 N HN 0.358 nan 8.380 nan 0.000 0.426 38 N N 0.013 118.714 118.700 0.002 0.000 2.270 38 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 38 N C 1.392 176.905 175.510 0.006 0.000 1.016 38 N CA 1.097 54.149 53.050 0.003 0.000 0.870 38 N CB -0.450 38.038 38.487 0.001 0.000 0.979 38 N HN 0.378 nan 8.380 nan 0.000 0.431 39 A N 0.684 123.508 122.820 0.008 0.000 1.968 39 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 39 A C 1.270 178.861 177.584 0.013 0.000 1.169 39 A CA 0.769 52.812 52.037 0.009 0.000 0.638 39 A CB -0.294 18.712 19.000 0.009 0.000 0.812 39 A HN 0.233 nan 8.150 nan 0.000 0.446 40 A N 0.903 123.733 122.820 0.017 0.000 2.805 40 A HA 0.436 4.756 4.320 -0.000 0.000 0.301 40 A C 0.957 178.554 177.584 0.021 0.000 1.557 40 A CA -0.267 51.783 52.037 0.023 0.000 1.254 40 A CB -0.567 18.453 19.000 0.033 0.000 1.114 40 A HN 0.591 nan 8.150 nan 0.000 0.553 41 R N 1.070 121.580 120.500 0.017 0.000 2.472 41 R HA 0.168 4.507 4.340 -0.000 0.000 0.279 41 R C 0.079 176.388 176.300 0.015 0.000 0.953 41 R CA 0.553 56.662 56.100 0.015 0.000 1.088 41 R CB -0.110 30.196 30.300 0.011 0.000 1.197 41 R HN 0.523 nan 8.270 nan 0.000 0.536 42 T N -4.120 110.444 114.554 0.016 0.000 2.896 42 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 42 T C 0.771 175.482 174.700 0.017 0.000 1.108 42 T CA -0.627 61.482 62.100 0.014 0.000 1.004 42 T CB 2.059 70.933 68.868 0.011 0.000 1.159 42 T HN -0.103 nan 8.240 nan 0.000 0.499 43 T N 1.337 115.900 114.554 0.014 0.000 2.720 43 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 43 T C 2.348 177.054 174.700 0.010 0.000 1.037 43 T CA 1.909 64.016 62.100 0.013 0.000 1.144 43 T CB -0.842 68.030 68.868 0.007 0.000 0.864 43 T HN 0.847 nan 8.240 nan 0.000 0.444 44 A N 1.998 124.822 122.820 0.008 0.000 1.883 44 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 44 A C 2.145 179.735 177.584 0.010 0.000 1.186 44 A CA 1.918 53.958 52.037 0.006 0.000 0.624 44 A CB -0.745 18.258 19.000 0.005 0.000 0.822 44 A HN 0.365 nan 8.150 nan 0.000 0.444 45 D N -0.550 119.858 120.400 0.014 0.000 2.104 45 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 45 D C 2.193 178.510 176.300 0.028 0.000 0.994 45 D CA 1.281 55.293 54.000 0.019 0.000 0.830 45 D CB -0.358 40.453 40.800 0.020 0.000 0.959 45 D HN 0.461 nan 8.370 nan 0.000 0.452 46 R N 0.254 120.774 120.500 0.035 0.000 2.115 46 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 46 R C 2.395 178.723 176.300 0.045 0.000 1.111 46 R CA 0.695 56.830 56.100 0.057 0.000 0.976 46 R CB -0.002 30.341 30.300 0.072 0.000 0.870 46 R HN 0.148 nan 8.270 nan 0.000 0.445 47 R N 0.109 120.617 120.500 0.014 0.000 2.115 47 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 47 R C 2.257 178.555 176.300 -0.003 0.000 1.100 47 R CA 1.163 57.255 56.100 -0.013 0.000 0.980 47 R CB -0.168 30.119 30.300 -0.022 0.000 0.875 47 R HN 0.175 nan 8.270 nan 0.000 0.445 48 A N 1.158 123.984 122.820 0.009 0.000 1.897 48 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 48 A C 2.340 179.939 177.584 0.025 0.000 1.181 48 A CA 1.465 53.509 52.037 0.012 0.000 0.620 48 A CB -0.563 18.444 19.000 0.012 0.000 0.821 48 A HN 0.359 nan 8.150 nan 0.000 0.443 49 A N -0.956 121.887 122.820 0.039 0.000 1.902 49 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 49 A C 2.395 180.027 177.584 0.080 0.000 1.181 49 A CA 1.708 53.778 52.037 0.056 0.000 0.623 49 A CB -1.459 17.581 19.000 0.066 0.000 0.818 49 A HN 0.825 nan 8.150 nan 0.000 0.443 50 c N 0.127 118.781 118.600 0.089 0.000 2.413 50 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 50 c C 2.589 176.706 174.090 0.045 0.000 1.236 50 c CA 1.553 57.939 56.329 0.096 0.000 1.735 50 c CB -1.607 40.870 42.510 -0.054 0.000 2.031 50 c HN 0.642 nan 8.230 nan 0.000 0.474 51 N N 0.011 118.719 118.700 0.015 0.000 2.120 51 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 51 N C 1.753 177.275 175.510 0.021 0.000 1.024 51 N CA 1.932 54.987 53.050 0.008 0.000 0.852 51 N CB -0.517 37.969 38.487 -0.002 0.000 1.003 51 N HN 0.606 nan 8.380 nan 0.000 0.424 52 c N 0.916 119.533 118.600 0.028 0.000 2.446 52 c HA 0.018 4.588 4.570 -0.000 0.000 0.277 52 c C 2.871 176.983 174.090 0.036 0.000 1.275 52 c CA 0.147 56.493 56.329 0.028 0.000 1.727 52 c CB -1.192 41.334 42.510 0.027 0.000 2.010 52 c HN 0.396 nan 8.230 nan 0.000 0.486 53 L N 0.817 122.073 121.223 0.054 0.000 2.093 53 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 53 L C 2.674 179.581 176.870 0.062 0.000 1.085 53 L CA 1.518 56.397 54.840 0.064 0.000 0.755 53 L CB -0.626 41.491 42.059 0.097 0.000 0.904 53 L HN 0.381 nan 8.230 nan 0.000 0.435 54 K N 0.343 120.780 120.400 0.061 0.000 2.097 54 K HA -0.219 4.100 4.320 -0.000 0.000 0.205 54 K C 2.026 178.644 176.600 0.029 0.000 1.050 54 K CA 1.438 57.753 56.287 0.047 0.000 0.938 54 K CB -0.121 32.398 32.500 0.030 0.000 0.718 54 K HN 0.282 nan 8.250 nan 0.000 0.442 55 N N 0.367 119.082 118.700 0.024 0.000 2.142 55 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 55 N C 1.682 177.202 175.510 0.018 0.000 1.023 55 N CA 1.290 54.350 53.050 0.017 0.000 0.852 55 N CB -0.056 38.440 38.487 0.014 0.000 0.998 55 N HN 0.276 nan 8.380 nan 0.000 0.424 56 A N 0.955 123.788 122.820 0.022 0.000 1.902 56 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 56 A C 2.404 179.999 177.584 0.018 0.000 1.181 56 A CA 1.757 53.806 52.037 0.020 0.000 0.623 56 A CB -0.880 18.135 19.000 0.024 0.000 0.818 56 A HN 0.477 nan 8.150 nan 0.000 0.443 57 A N -0.280 122.554 122.820 0.023 0.000 1.930 57 A HA 0.230 4.549 4.320 -0.000 0.000 0.217 57 A C 2.393 179.984 177.584 0.012 0.000 1.175 57 A CA 1.792 53.841 52.037 0.019 0.000 0.627 57 A CB -0.819 18.198 19.000 0.029 0.000 0.815 57 A HN 1.047 nan 8.150 nan 0.000 0.443 58 A N -0.934 121.893 122.820 0.013 0.000 2.119 58 A HA 0.285 4.604 4.320 -0.000 0.000 0.217 58 A C 1.866 179.453 177.584 0.005 0.000 1.153 58 A CA 1.381 53.423 52.037 0.008 0.000 0.692 58 A CB -0.587 18.418 19.000 0.009 0.000 0.799 58 A HN 0.794 nan 8.150 nan 0.000 0.458 59 G N -0.798 108.006 108.800 0.005 0.000 3.690 59 G HA2 0.410 4.370 3.960 -0.000 0.000 0.283 59 G HA3 0.410 4.370 3.960 -0.000 0.000 0.283 59 G C -0.144 174.757 174.900 0.002 0.000 1.057 59 G CA -0.007 45.095 45.100 0.004 0.000 0.821 59 G HN 0.132 nan 8.290 nan 0.000 0.526 60 V N 1.816 121.730 119.914 -0.000 0.000 2.370 60 V HA 0.239 4.358 4.120 -0.000 0.000 0.257 60 V C 0.823 176.912 176.094 -0.008 0.000 1.064 60 V CA -0.412 61.885 62.300 -0.004 0.000 0.975 60 V CB 0.775 32.593 31.823 -0.008 0.000 1.067 60 V HN 0.276 nan 8.190 nan 0.000 0.485 61 S N 4.681 120.377 115.700 -0.006 0.000 2.498 61 S HA 0.406 4.876 4.470 -0.000 0.000 0.281 61 S C 1.260 175.853 174.600 -0.012 0.000 1.265 61 S CA 0.574 58.769 58.200 -0.008 0.000 1.071 61 S CB -0.019 63.178 63.200 -0.005 0.000 0.894 61 S HN 1.745 nan 8.310 nan 0.000 0.491 62 G N 3.540 112.330 108.800 -0.015 0.000 2.137 62 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 62 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 62 G C 0.016 174.897 174.900 -0.032 0.000 1.002 62 G CA 0.104 45.191 45.100 -0.021 0.000 0.702 62 G HN 1.058 nan 8.290 nan 0.000 0.515 63 L N 0.692 121.897 121.223 -0.031 0.000 2.615 63 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 63 L C 0.542 177.378 176.870 -0.056 0.000 1.237 63 L CA 0.902 55.717 54.840 -0.042 0.000 0.905 63 L CB 0.324 42.366 42.059 -0.030 0.000 1.149 63 L HN 0.368 nan 8.230 nan 0.000 0.499 64 N N 3.543 122.191 118.700 -0.087 0.000 2.609 64 N HA 0.437 5.177 4.740 -0.000 0.000 0.234 64 N C 0.868 176.316 175.510 -0.102 0.000 1.001 64 N CA 0.320 53.308 53.050 -0.104 0.000 0.926 64 N CB 1.275 39.670 38.487 -0.154 0.000 1.130 64 N HN 0.852 nan 8.380 nan 0.000 0.510 65 A N 2.974 125.756 122.820 -0.065 0.000 1.892 65 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 65 A C 2.052 179.606 177.584 -0.050 0.000 1.188 65 A CA 1.993 54.002 52.037 -0.047 0.000 0.631 65 A CB -1.232 17.751 19.000 -0.027 0.000 0.822 65 A HN 0.730 nan 8.150 nan 0.000 0.447 66 G N -0.263 108.504 108.800 -0.054 0.000 2.446 66 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 66 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 66 G C 1.429 176.295 174.900 -0.058 0.000 1.168 66 G CA 1.241 46.316 45.100 -0.042 0.000 0.771 66 G HN 0.545 nan 8.290 nan 0.000 0.551 67 N N 1.289 119.899 118.700 -0.150 0.000 2.058 67 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 67 N C 2.524 177.946 175.510 -0.146 0.000 1.037 67 N CA 1.501 54.369 53.050 -0.302 0.000 0.848 67 N CB -0.745 37.280 38.487 -0.771 0.000 1.021 67 N HN 0.300 nan 8.380 nan 0.000 0.422 68 A N 0.807 123.549 122.820 -0.129 0.000 1.892 68 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 68 A C 2.278 179.869 177.584 0.012 0.000 1.188 68 A CA 2.370 54.386 52.037 -0.036 0.000 0.631 68 A CB -1.148 17.829 19.000 -0.038 0.000 0.822 68 A HN 0.350 nan 8.150 nan 0.000 0.447 69 A N -0.205 122.616 122.820 0.002 0.000 2.067 69 A HA -0.010 4.309 4.320 -0.000 0.000 0.219 69 A C 2.356 179.956 177.584 0.025 0.000 1.158 69 A CA 2.081 54.124 52.037 0.010 0.000 0.661 69 A CB -0.717 18.286 19.000 0.005 0.000 0.801 69 A HN 1.085 nan 8.150 nan 0.000 0.452 70 S N -0.646 115.089 115.700 0.057 0.000 2.528 70 S HA 0.088 4.558 4.470 -0.000 0.000 0.219 70 S C 1.690 176.349 174.600 0.099 0.000 0.985 70 S CA 0.532 58.781 58.200 0.082 0.000 0.914 70 S CB -0.646 62.623 63.200 0.115 0.000 0.776 70 S HN 0.468 nan 8.310 nan 0.000 0.526 71 I N 2.336 122.979 120.570 0.122 0.000 2.163 71 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 71 I C -0.713 175.418 176.117 0.023 0.000 1.085 71 I CA 1.224 62.581 61.300 0.095 0.000 1.347 71 I CB -1.423 36.644 38.000 0.112 0.000 1.044 71 I HN 0.278 nan 8.210 nan 0.000 0.408 72 P HA -0.177 nan 4.420 nan 0.000 0.215 72 P C 1.921 179.207 177.300 -0.023 0.000 1.157 72 P CA 1.999 65.083 63.100 -0.027 0.000 0.868 72 P CB -0.079 31.587 31.700 -0.057 0.000 0.788 73 S N -0.228 115.463 115.700 -0.014 0.000 2.368 73 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 73 S C 1.856 176.448 174.600 -0.013 0.000 1.030 73 S CA 1.218 59.411 58.200 -0.012 0.000 0.999 73 S CB -0.983 62.215 63.200 -0.003 0.000 0.844 73 S HN 0.088 nan 8.310 nan 0.000 0.459 74 K N -0.114 120.280 120.400 -0.011 0.000 2.283 74 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 74 K C 1.653 178.227 176.600 -0.045 0.000 1.048 74 K CA 1.087 57.356 56.287 -0.030 0.000 0.948 74 K CB -0.324 32.149 32.500 -0.044 0.000 0.742 74 K HN 0.436 nan 8.250 nan 0.000 0.458 75 c N 0.355 118.933 118.600 -0.037 0.000 2.697 75 c HA 0.202 4.772 4.570 -0.000 0.000 0.267 75 c C 1.351 175.423 174.090 -0.030 0.000 1.278 75 c CA 0.155 56.461 56.329 -0.038 0.000 1.708 75 c CB -0.838 41.652 42.510 -0.033 0.000 1.860 75 c HN 0.757 nan 8.230 nan 0.000 0.589 76 G N 1.217 110.001 108.800 -0.027 0.000 2.160 76 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.251 76 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.251 76 G C 0.062 174.948 174.900 -0.023 0.000 1.008 76 G CA 0.604 45.691 45.100 -0.023 0.000 0.724 76 G HN 1.050 nan 8.290 nan 0.000 0.514 77 V N -2.452 117.445 119.914 -0.028 0.000 2.581 77 V HA 0.917 5.037 4.120 -0.000 0.000 0.303 77 V C 0.139 176.209 176.094 -0.040 0.000 1.041 77 V CA -0.453 61.828 62.300 -0.032 0.000 0.907 77 V CB 2.059 33.861 31.823 -0.035 0.000 0.994 77 V HN 0.579 nan 8.190 nan 0.000 0.442 78 S N 5.966 121.642 115.700 -0.039 0.000 2.456 78 S HA 0.792 5.262 4.470 -0.000 0.000 0.316 78 S C -0.242 174.320 174.600 -0.063 0.000 1.089 78 S CA -0.532 57.641 58.200 -0.045 0.000 1.101 78 S CB 0.954 64.137 63.200 -0.028 0.000 0.995 78 S HN 0.987 nan 8.310 nan 0.000 0.468 79 I N 0.344 120.851 120.570 -0.104 0.000 2.646 79 I HA 0.578 4.748 4.170 -0.000 0.000 0.299 79 I C -1.882 174.160 176.117 -0.124 0.000 1.036 79 I CA -2.566 58.640 61.300 -0.157 0.000 1.074 79 I CB 1.717 39.515 38.000 -0.337 0.000 1.258 79 I HN 0.322 nan 8.210 nan 0.000 0.430 80 P HA 0.025 nan 4.420 nan 0.000 0.242 80 P C -0.695 176.683 177.300 0.130 0.000 1.197 80 P CA 1.022 64.158 63.100 0.059 0.000 0.765 80 P CB -0.290 31.480 31.700 0.117 0.000 0.936 81 Y N -3.601 116.702 120.300 0.005 0.000 2.615 81 Y HA 0.682 5.231 4.550 -0.000 0.000 0.341 81 Y C -0.706 175.198 175.900 0.007 0.000 1.089 81 Y CA -1.447 56.656 58.100 0.005 0.000 1.049 81 Y CB 0.309 38.772 38.460 0.004 0.000 1.296 81 Y HN -0.445 nan 8.280 nan 0.000 0.470 82 T N 4.201 118.833 114.554 0.131 0.000 2.767 82 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 82 T C -0.032 174.768 174.700 0.167 0.000 0.963 82 T CA -0.515 61.617 62.100 0.052 0.000 1.019 82 T CB 0.290 69.189 68.868 0.053 0.000 0.923 82 T HN 0.448 nan 8.240 nan 0.000 0.468 83 I N 3.782 124.403 120.570 0.084 0.000 2.664 83 I HA 0.196 4.365 4.170 -0.000 0.000 0.284 83 I C 0.809 176.990 176.117 0.107 0.000 1.154 83 I CA 0.603 61.996 61.300 0.155 0.000 1.402 83 I CB -0.277 37.770 38.000 0.078 0.000 1.395 83 I HN 0.577 nan 8.210 nan 0.000 0.545 84 S N 3.718 119.486 115.700 0.113 0.000 2.588 84 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 84 S C 0.848 175.475 174.600 0.045 0.000 1.157 84 S CA -0.069 58.169 58.200 0.064 0.000 0.824 84 S CB 1.526 64.764 63.200 0.062 0.000 1.126 84 S HN 0.725 nan 8.310 nan 0.000 0.464 85 T N 0.365 114.935 114.554 0.027 0.000 3.072 85 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 85 T C 1.384 176.090 174.700 0.010 0.000 1.127 85 T CA 1.404 63.514 62.100 0.016 0.000 1.107 85 T CB -0.300 68.575 68.868 0.010 0.000 0.910 85 T HN 0.318 nan 8.240 nan 0.000 0.513 86 S N 0.945 116.654 115.700 0.015 0.000 2.528 86 S HA 0.113 4.583 4.470 -0.000 0.000 0.219 86 S C 0.815 175.415 174.600 0.000 0.000 0.985 86 S CA -0.091 58.114 58.200 0.008 0.000 0.914 86 S CB -0.164 63.044 63.200 0.014 0.000 0.776 86 S HN 0.602 nan 8.310 nan 0.000 0.526 87 T N 3.213 117.769 114.554 0.003 0.000 2.928 87 T HA 0.049 4.399 4.350 -0.000 0.000 0.305 87 T C -0.286 174.368 174.700 -0.076 0.000 1.035 87 T CA 0.037 62.115 62.100 -0.038 0.000 1.145 87 T CB 0.460 69.303 68.868 -0.042 0.000 0.963 87 T HN 0.039 nan 8.240 nan 0.000 0.545 88 D N 1.790 122.126 120.400 -0.105 0.000 2.443 88 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 88 D C 0.594 176.804 176.300 -0.151 0.000 1.097 88 D CA -0.853 53.089 54.000 -0.097 0.000 0.865 88 D CB 0.226 40.984 40.800 -0.070 0.000 1.034 88 D HN 0.520 nan 8.370 nan 0.000 0.511 89 c N 1.883 120.397 118.600 -0.142 0.000 2.437 89 c HA -0.072 4.497 4.570 -0.000 0.000 0.283 89 c C 2.457 176.475 174.090 -0.120 0.000 1.424 89 c CA 0.971 57.200 56.329 -0.167 0.000 1.782 89 c CB -1.308 41.131 42.510 -0.117 0.000 1.833 89 c HN 0.735 nan 8.230 nan 0.000 0.532 90 S N 1.592 117.240 115.700 -0.086 0.000 2.522 90 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 90 S C 1.617 176.181 174.600 -0.061 0.000 0.986 90 S CA 0.500 58.663 58.200 -0.061 0.000 0.929 90 S CB -0.454 62.720 63.200 -0.043 0.000 0.769 90 S HN 0.867 nan 8.310 nan 0.000 0.529 91 R N 0.483 120.934 120.500 -0.081 0.000 2.432 91 R HA 0.405 4.744 4.340 -0.000 0.000 0.260 91 R C -0.449 175.805 176.300 -0.077 0.000 0.935 91 R CA -0.274 55.786 56.100 -0.066 0.000 1.080 91 R CB -0.072 30.193 30.300 -0.059 0.000 1.155 91 R HN 0.229 nan 8.270 nan 0.000 0.531 92 V N 2.356 122.202 119.914 -0.114 0.000 2.686 92 V HA 0.120 4.240 4.120 -0.000 0.000 0.295 92 V C -0.048 176.026 176.094 -0.035 0.000 1.055 92 V CA -0.308 61.926 62.300 -0.110 0.000 1.050 92 V CB 1.157 32.858 31.823 -0.205 0.000 0.984 92 V HN 0.380 nan 8.190 nan 0.000 0.482 93 N N 0.000 118.703 118.700 0.006 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.060 53.050 0.017 0.000 0.885 93 N CB 0.000 38.499 38.487 0.020 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667