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 1fk0_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 2.363 122.940 120.570 0.011 0.000 2.466 2 I HA 0.497 4.666 4.170 -0.000 0.000 0.289 2 I C -0.061 176.063 176.117 0.012 0.000 1.026 2 I CA -0.154 61.154 61.300 0.013 0.000 1.078 2 I CB 1.802 39.813 38.000 0.018 0.000 1.249 2 I HN 0.380 nan 8.210 nan 0.000 0.429 3 S N 3.501 119.208 115.700 0.012 0.000 2.566 3 S HA 0.341 4.811 4.470 -0.000 0.000 0.298 3 S C 0.729 175.336 174.600 0.012 0.000 1.083 3 S CA -0.667 57.539 58.200 0.010 0.000 0.978 3 S CB 1.755 64.960 63.200 0.008 0.000 1.073 3 S HN 0.678 nan 8.310 nan 0.000 0.491 4 c N 1.476 120.083 118.600 0.012 0.000 2.432 4 c HA 0.138 4.708 4.570 -0.000 0.000 0.282 4 c C 2.681 176.778 174.090 0.012 0.000 1.388 4 c CA 0.861 57.198 56.329 0.013 0.000 1.777 4 c CB -1.791 40.726 42.510 0.013 0.000 1.882 4 c HN 1.044 nan 8.230 nan 0.000 0.520 5 G N -0.207 108.599 108.800 0.010 0.000 2.421 5 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 5 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 5 G C 1.575 176.480 174.900 0.010 0.000 1.143 5 G CA 0.754 45.859 45.100 0.009 0.000 0.784 5 G HN 0.660 nan 8.290 nan 0.000 0.541 6 Q N 0.123 119.929 119.800 0.010 0.000 2.046 6 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 6 Q C 2.589 178.596 176.000 0.012 0.000 0.975 6 Q CA 1.636 57.445 55.803 0.010 0.000 0.836 6 Q CB -0.209 28.535 28.738 0.010 0.000 0.896 6 Q HN 0.256 nan 8.270 nan 0.000 0.428 7 V N 1.447 121.370 119.914 0.015 0.000 2.255 7 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 7 V C 2.487 178.591 176.094 0.016 0.000 1.051 7 V CA 1.976 64.287 62.300 0.018 0.000 1.018 7 V CB -1.246 30.591 31.823 0.022 0.000 0.641 7 V HN 0.572 nan 8.190 nan 0.000 0.445 8 A N -0.520 122.309 122.820 0.015 0.000 1.940 8 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 8 A C 2.449 180.041 177.584 0.013 0.000 1.176 8 A CA 2.306 54.352 52.037 0.014 0.000 0.631 8 A CB -0.612 18.395 19.000 0.013 0.000 0.814 8 A HN 0.529 nan 8.150 nan 0.000 0.446 9 S N -0.391 115.316 115.700 0.011 0.000 2.406 9 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 9 S C 2.252 176.858 174.600 0.010 0.000 1.020 9 S CA 0.890 59.096 58.200 0.010 0.000 0.965 9 S CB -0.309 62.896 63.200 0.008 0.000 0.798 9 S HN 0.778 nan 8.310 nan 0.000 0.488 10 A N 1.951 124.777 122.820 0.010 0.000 1.898 10 A HA 0.030 4.349 4.320 -0.000 0.000 0.216 10 A C 2.043 179.633 177.584 0.010 0.000 1.181 10 A CA 1.276 53.319 52.037 0.009 0.000 0.620 10 A CB -0.657 18.349 19.000 0.009 0.000 0.819 10 A HN 0.660 nan 8.150 nan 0.000 0.442 11 I N -3.917 116.661 120.570 0.014 0.000 3.793 11 I HA 0.363 4.533 4.170 -0.000 0.000 0.315 11 I C 1.962 178.092 176.117 0.021 0.000 1.275 11 I CA 0.733 62.044 61.300 0.018 0.000 1.214 11 I CB -0.131 37.882 38.000 0.021 0.000 1.018 11 I HN 0.132 nan 8.210 nan 0.000 0.439 12 A N 2.880 125.711 122.820 0.017 0.000 1.927 12 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 12 A C 0.201 177.799 177.584 0.022 0.000 1.185 12 A CA 2.015 54.063 52.037 0.018 0.000 0.639 12 A CB -2.088 16.920 19.000 0.014 0.000 0.820 12 A HN 0.479 nan 8.150 nan 0.000 0.451 13 P HA -0.024 nan 4.420 nan 0.000 0.230 13 P C 1.016 178.340 177.300 0.039 0.000 1.158 13 P CA 0.825 63.939 63.100 0.023 0.000 0.769 13 P CB -0.355 31.353 31.700 0.012 0.000 0.807 14 c N -1.279 117.349 118.600 0.046 0.000 2.514 14 c HA 0.072 4.642 4.570 -0.000 0.000 0.271 14 c C 2.513 176.660 174.090 0.094 0.000 1.399 14 c CA -0.133 56.245 56.329 0.081 0.000 1.765 14 c CB -1.404 41.151 42.510 0.074 0.000 1.893 14 c HN 0.168 nan 8.230 nan 0.000 0.531 15 I N 3.063 123.667 120.570 0.058 0.000 2.151 15 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 15 I C 2.711 178.853 176.117 0.042 0.000 1.080 15 I CA 2.365 63.690 61.300 0.041 0.000 1.339 15 I CB -1.742 36.274 38.000 0.025 0.000 1.039 15 I HN 0.444 nan 8.210 nan 0.000 0.409 16 S N 0.660 116.394 115.700 0.057 0.000 2.370 16 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 16 S C 2.149 176.798 174.600 0.081 0.000 1.033 16 S CA 1.337 59.572 58.200 0.058 0.000 1.011 16 S CB -1.262 61.974 63.200 0.060 0.000 0.852 16 S HN 0.499 nan 8.310 nan 0.000 0.457 17 Y N 2.684 122.983 120.300 -0.002 0.000 2.263 17 Y HA 0.265 4.815 4.550 -0.000 0.000 0.292 17 Y C 2.560 178.458 175.900 -0.002 0.000 1.130 17 Y CA 0.355 58.453 58.100 -0.002 0.000 1.179 17 Y CB -0.912 37.546 38.460 -0.004 0.000 0.998 17 Y HN 0.323 nan 8.280 nan 0.000 0.532 18 A N 0.322 123.097 122.820 -0.076 0.000 2.070 18 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 18 A C 2.175 179.679 177.584 -0.132 0.000 1.159 18 A CA 1.251 53.212 52.037 -0.127 0.000 0.656 18 A CB -0.456 18.529 19.000 -0.026 0.000 0.800 18 A HN 0.483 nan 8.150 nan 0.000 0.453 19 R N -1.759 118.683 120.500 -0.096 0.000 2.300 19 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 19 R C 1.186 177.430 176.300 -0.094 0.000 0.920 19 R CA 0.635 56.691 56.100 -0.072 0.000 1.046 19 R CB 0.127 30.408 30.300 -0.032 0.000 0.984 19 R HN 0.671 nan 8.270 nan 0.000 0.493 20 G N 0.466 109.170 108.800 -0.160 0.000 2.184 20 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 20 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 20 G C -0.047 174.814 174.900 -0.065 0.000 0.995 20 G CA -0.486 44.526 45.100 -0.146 0.000 0.651 20 G HN 0.130 nan 8.290 nan 0.000 0.511 21 Q N 0.506 120.297 119.800 -0.016 0.000 2.243 21 Q HA 0.566 4.906 4.340 -0.000 0.000 0.252 21 Q C 0.762 176.860 176.000 0.163 0.000 0.909 21 Q CA 0.881 56.717 55.803 0.056 0.000 0.922 21 Q CB 1.319 30.086 28.738 0.048 0.000 1.215 21 Q HN 1.754 nan 8.270 nan 0.000 0.427 22 G N 1.286 110.170 108.800 0.139 0.000 2.730 22 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 22 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 22 G C 0.271 175.304 174.900 0.222 0.000 1.343 22 G CA -0.172 45.027 45.100 0.164 0.000 0.826 22 G HN 0.487 nan 8.290 nan 0.000 0.582 23 S N 0.161 115.927 115.700 0.111 0.000 2.528 23 S HA 0.500 4.970 4.470 -0.000 0.000 0.219 23 S C 1.110 175.726 174.600 0.026 0.000 0.985 23 S CA 1.488 59.745 58.200 0.094 0.000 0.914 23 S CB 0.215 63.432 63.200 0.028 0.000 0.776 23 S HN 1.986 nan 8.310 nan 0.000 0.526 24 G N 1.634 110.267 108.800 -0.278 0.000 2.451 24 G HA2 0.438 4.398 3.960 -0.000 0.000 0.292 24 G HA3 0.438 4.398 3.960 -0.000 0.000 0.292 24 G C -3.502 170.706 174.900 -1.153 0.000 1.427 24 G CA -0.996 43.594 45.100 -0.850 0.000 0.792 24 G HN -0.129 nan 8.290 nan 0.000 0.498 25 P HA 0.279 nan 4.420 nan 0.000 0.276 25 P C 0.647 177.788 177.300 -0.265 0.000 1.230 25 P CA 0.068 62.840 63.100 -0.547 0.000 0.776 25 P CB 1.378 32.894 31.700 -0.307 0.000 0.888 26 S N 1.996 117.609 115.700 -0.144 0.000 2.606 26 S HA 0.254 4.724 4.470 -0.000 0.000 0.257 26 S C 1.633 176.192 174.600 -0.069 0.000 1.327 26 S CA 0.045 58.194 58.200 -0.086 0.000 0.984 26 S CB 0.067 63.242 63.200 -0.042 0.000 0.941 26 S HN 0.532 nan 8.310 nan 0.000 0.576 27 A N 1.199 123.989 122.820 -0.050 0.000 1.902 27 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 27 A C 2.234 179.801 177.584 -0.028 0.000 1.181 27 A CA 1.670 53.683 52.037 -0.039 0.000 0.623 27 A CB -1.854 17.128 19.000 -0.030 0.000 0.818 27 A HN 1.153 nan 8.150 nan 0.000 0.443 28 G N -1.078 107.708 108.800 -0.022 0.000 2.422 28 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 28 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 28 G C 1.778 176.671 174.900 -0.011 0.000 1.146 28 G CA 1.307 46.400 45.100 -0.013 0.000 0.769 28 G HN 0.648 nan 8.290 nan 0.000 0.547 29 c N -0.017 118.574 118.600 -0.015 0.000 2.453 29 c HA -0.041 4.528 4.570 -0.000 0.000 0.277 29 c C 3.044 177.126 174.090 -0.014 0.000 1.262 29 c CA 1.354 57.678 56.329 -0.008 0.000 1.718 29 c CB -1.265 41.239 42.510 -0.009 0.000 2.031 29 c HN 0.504 nan 8.230 nan 0.000 0.480 30 c N 0.225 118.807 118.600 -0.029 0.000 2.435 30 c HA -0.031 4.539 4.570 -0.000 0.000 0.279 30 c C 3.187 177.265 174.090 -0.020 0.000 1.321 30 c CA 1.580 57.892 56.329 -0.029 0.000 1.752 30 c CB -1.677 40.809 42.510 -0.041 0.000 1.959 30 c HN 0.803 nan 8.230 nan 0.000 0.500 31 S N 0.717 116.407 115.700 -0.017 0.000 2.383 31 S HA -0.055 4.414 4.470 -0.000 0.000 0.227 31 S C 1.987 176.583 174.600 -0.008 0.000 1.026 31 S CA 1.836 60.029 58.200 -0.012 0.000 0.981 31 S CB -0.425 62.768 63.200 -0.011 0.000 0.818 31 S HN 0.656 nan 8.310 nan 0.000 0.472 32 G N 0.626 109.423 108.800 -0.005 0.000 2.402 32 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.216 32 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.216 32 G C 1.470 176.370 174.900 -0.001 0.000 1.162 32 G CA 0.952 46.052 45.100 -0.001 0.000 0.777 32 G HN 0.451 nan 8.290 nan 0.000 0.539 33 V N 0.408 120.320 119.914 -0.004 0.000 2.295 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 33 V C 2.834 178.922 176.094 -0.010 0.000 1.049 33 V CA 2.066 64.362 62.300 -0.007 0.000 1.024 33 V CB -0.441 31.375 31.823 -0.011 0.000 0.648 33 V HN 0.302 nan 8.190 nan 0.000 0.447 34 R N -0.457 120.036 120.500 -0.011 0.000 2.075 34 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 34 R C 2.699 178.996 176.300 -0.006 0.000 1.126 34 R CA 1.541 57.634 56.100 -0.011 0.000 0.963 34 R CB -0.410 29.883 30.300 -0.012 0.000 0.858 34 R HN 0.485 nan 8.270 nan 0.000 0.435 35 S N 0.456 116.153 115.700 -0.004 0.000 2.370 35 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 35 S C 1.834 176.435 174.600 0.002 0.000 1.033 35 S CA 1.051 59.250 58.200 -0.001 0.000 1.011 35 S CB -0.162 63.038 63.200 -0.000 0.000 0.852 35 S HN 0.231 nan 8.310 nan 0.000 0.457 36 L N 2.643 123.867 121.223 0.003 0.000 2.056 36 L HA -0.002 4.337 4.340 -0.000 0.000 0.207 36 L C 2.187 179.062 176.870 0.007 0.000 1.078 36 L CA 1.845 56.689 54.840 0.007 0.000 0.749 36 L CB -1.066 40.999 42.059 0.009 0.000 0.901 36 L HN 0.448 nan 8.230 nan 0.000 0.433 37 N N -0.665 118.035 118.700 0.001 0.000 2.120 37 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 37 N C 1.542 177.054 175.510 0.004 0.000 1.024 37 N CA 1.537 54.587 53.050 -0.000 0.000 0.852 37 N CB -0.026 38.455 38.487 -0.010 0.000 1.003 37 N HN 0.529 nan 8.380 nan 0.000 0.424 38 N N 0.144 118.845 118.700 0.002 0.000 2.188 38 N HA -0.080 4.659 4.740 -0.000 0.000 0.184 38 N C 1.743 177.257 175.510 0.006 0.000 1.018 38 N CA 0.995 54.047 53.050 0.003 0.000 0.858 38 N CB -0.054 38.434 38.487 0.001 0.000 0.989 38 N HN 0.248 nan 8.380 nan 0.000 0.426 39 A N 0.942 123.767 122.820 0.007 0.000 1.929 39 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 39 A C 1.308 178.899 177.584 0.013 0.000 1.176 39 A CA 0.762 52.804 52.037 0.009 0.000 0.628 39 A CB -0.349 18.657 19.000 0.009 0.000 0.816 39 A HN 0.274 nan 8.150 nan 0.000 0.444 40 A N 0.261 123.091 122.820 0.016 0.000 2.666 40 A HA 0.419 4.739 4.320 -0.000 0.000 0.301 40 A C 0.966 178.562 177.584 0.021 0.000 1.470 40 A CA -0.356 51.694 52.037 0.022 0.000 1.159 40 A CB -0.445 18.574 19.000 0.032 0.000 1.116 40 A HN 0.522 nan 8.150 nan 0.000 0.548 41 R N 0.803 121.313 120.500 0.017 0.000 2.290 41 R HA 0.089 4.428 4.340 -0.000 0.000 0.197 41 R C 0.620 176.929 176.300 0.015 0.000 0.913 41 R CA 1.067 57.176 56.100 0.015 0.000 1.040 41 R CB 0.298 30.604 30.300 0.011 0.000 0.992 41 R HN 0.733 nan 8.270 nan 0.000 0.500 42 T N -4.420 110.143 114.554 0.016 0.000 2.907 42 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 42 T C 1.033 175.744 174.700 0.017 0.000 1.066 42 T CA -0.749 61.360 62.100 0.014 0.000 1.012 42 T CB 1.957 70.831 68.868 0.011 0.000 1.184 42 T HN -0.226 nan 8.240 nan 0.000 0.522 43 T N 1.191 115.754 114.554 0.014 0.000 2.684 43 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 43 T C 2.362 177.068 174.700 0.010 0.000 1.036 43 T CA 1.891 63.999 62.100 0.013 0.000 1.148 43 T CB -0.931 67.941 68.868 0.007 0.000 0.863 43 T HN 0.828 nan 8.240 nan 0.000 0.436 44 A N 1.944 124.768 122.820 0.007 0.000 1.908 44 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 44 A C 2.135 179.724 177.584 0.009 0.000 1.181 44 A CA 1.941 53.981 52.037 0.005 0.000 0.627 44 A CB -0.701 18.302 19.000 0.004 0.000 0.818 44 A HN 0.374 nan 8.150 nan 0.000 0.445 45 D N -0.683 119.725 120.400 0.014 0.000 2.117 45 D HA -0.103 4.536 4.640 -0.000 0.000 0.198 45 D C 2.207 178.524 176.300 0.028 0.000 0.982 45 D CA 1.104 55.115 54.000 0.019 0.000 0.828 45 D CB -0.350 40.462 40.800 0.020 0.000 0.967 45 D HN 0.433 nan 8.370 nan 0.000 0.464 46 R N 0.284 120.805 120.500 0.034 0.000 2.092 46 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 46 R C 2.371 178.699 176.300 0.046 0.000 1.119 46 R CA 0.797 56.931 56.100 0.057 0.000 0.970 46 R CB 0.016 30.357 30.300 0.070 0.000 0.864 46 R HN 0.127 nan 8.270 nan 0.000 0.440 47 R N -0.090 120.418 120.500 0.013 0.000 2.115 47 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 47 R C 2.233 178.531 176.300 -0.004 0.000 1.100 47 R CA 1.093 57.184 56.100 -0.015 0.000 0.980 47 R CB -0.139 30.146 30.300 -0.025 0.000 0.875 47 R HN 0.177 nan 8.270 nan 0.000 0.445 48 A N 1.193 124.018 122.820 0.009 0.000 1.873 48 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 48 A C 2.350 179.949 177.584 0.025 0.000 1.186 48 A CA 1.503 53.547 52.037 0.012 0.000 0.616 48 A CB -0.624 18.383 19.000 0.012 0.000 0.823 48 A HN 0.359 nan 8.150 nan 0.000 0.442 49 A N -1.035 121.809 122.820 0.040 0.000 1.940 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 49 A C 2.375 180.008 177.584 0.082 0.000 1.176 49 A CA 1.733 53.804 52.037 0.057 0.000 0.631 49 A CB -1.448 17.593 19.000 0.069 0.000 0.814 49 A HN 0.772 nan 8.150 nan 0.000 0.446 50 c N -0.000 118.651 118.600 0.086 0.000 2.413 50 c HA -0.134 4.436 4.570 -0.000 0.000 0.276 50 c C 2.623 176.737 174.090 0.039 0.000 1.236 50 c CA 1.515 57.894 56.329 0.082 0.000 1.735 50 c CB -1.546 40.922 42.510 -0.069 0.000 2.031 50 c HN 0.651 nan 8.230 nan 0.000 0.474 51 N N 0.011 118.719 118.700 0.012 0.000 2.142 51 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 51 N C 1.723 177.245 175.510 0.020 0.000 1.023 51 N CA 1.910 54.964 53.050 0.007 0.000 0.852 51 N CB -0.517 37.968 38.487 -0.003 0.000 0.998 51 N HN 0.597 nan 8.380 nan 0.000 0.424 52 c N 0.885 119.502 118.600 0.027 0.000 2.440 52 c HA 0.029 4.599 4.570 -0.000 0.000 0.278 52 c C 2.858 176.970 174.090 0.037 0.000 1.295 52 c CA 0.128 56.474 56.329 0.028 0.000 1.738 52 c CB -1.216 41.310 42.510 0.027 0.000 1.987 52 c HN 0.386 nan 8.230 nan 0.000 0.492 53 L N 0.874 122.130 121.223 0.055 0.000 2.093 53 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 53 L C 2.683 179.590 176.870 0.062 0.000 1.085 53 L CA 1.447 56.326 54.840 0.065 0.000 0.755 53 L CB -0.612 41.505 42.059 0.097 0.000 0.904 53 L HN 0.372 nan 8.230 nan 0.000 0.435 54 K N 0.343 120.780 120.400 0.062 0.000 2.097 54 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 54 K C 2.022 178.640 176.600 0.029 0.000 1.050 54 K CA 1.401 57.716 56.287 0.047 0.000 0.938 54 K CB -0.108 32.410 32.500 0.031 0.000 0.718 54 K HN 0.288 nan 8.250 nan 0.000 0.442 55 N N 0.442 119.157 118.700 0.024 0.000 2.216 55 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 55 N C 1.671 177.192 175.510 0.017 0.000 1.017 55 N CA 1.203 54.263 53.050 0.017 0.000 0.861 55 N CB -0.030 38.465 38.487 0.014 0.000 0.986 55 N HN 0.264 nan 8.380 nan 0.000 0.428 56 A N 0.995 123.828 122.820 0.022 0.000 1.902 56 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 56 A C 2.412 180.007 177.584 0.018 0.000 1.181 56 A CA 1.799 53.848 52.037 0.020 0.000 0.623 56 A CB -0.902 18.112 19.000 0.024 0.000 0.818 56 A HN 0.471 nan 8.150 nan 0.000 0.443 57 A N -0.314 122.520 122.820 0.023 0.000 1.930 57 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 57 A C 2.357 179.948 177.584 0.012 0.000 1.175 57 A CA 1.747 53.795 52.037 0.019 0.000 0.627 57 A CB -0.812 18.204 19.000 0.027 0.000 0.815 57 A HN 1.072 nan 8.150 nan 0.000 0.443 58 A N -0.948 121.880 122.820 0.013 0.000 2.209 58 A HA 0.318 4.638 4.320 -0.000 0.000 0.212 58 A C 1.815 179.401 177.584 0.005 0.000 1.158 58 A CA 1.259 53.301 52.037 0.008 0.000 0.742 58 A CB -0.586 18.419 19.000 0.008 0.000 0.790 58 A HN 0.754 nan 8.150 nan 0.000 0.472 59 G N -0.863 107.941 108.800 0.006 0.000 3.453 59 G HA2 0.397 4.357 3.960 -0.000 0.000 0.263 59 G HA3 0.397 4.357 3.960 -0.000 0.000 0.263 59 G C -0.053 174.848 174.900 0.002 0.000 1.060 59 G CA 0.044 45.147 45.100 0.004 0.000 0.793 59 G HN 0.151 nan 8.290 nan 0.000 0.532 60 V N 2.850 122.764 119.914 -0.000 0.000 2.372 60 V HA 0.270 4.390 4.120 -0.000 0.000 0.261 60 V C 0.739 176.828 176.094 -0.008 0.000 1.055 60 V CA -0.744 61.554 62.300 -0.004 0.000 0.930 60 V CB 0.296 32.114 31.823 -0.008 0.000 1.031 60 V HN 0.406 nan 8.190 nan 0.000 0.479 61 S N 3.726 119.422 115.700 -0.006 0.000 2.505 61 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 61 S C 1.128 175.721 174.600 -0.012 0.000 1.274 61 S CA 0.256 58.451 58.200 -0.008 0.000 1.053 61 S CB 0.961 64.159 63.200 -0.005 0.000 0.919 61 S HN 1.993 nan 8.310 nan 0.000 0.490 62 G N 1.467 110.258 108.800 -0.015 0.000 2.132 62 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 62 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 62 G C -0.075 174.806 174.900 -0.031 0.000 0.989 62 G CA -0.119 44.969 45.100 -0.020 0.000 0.676 62 G HN 1.272 nan 8.290 nan 0.000 0.522 63 L N 1.116 122.322 121.223 -0.030 0.000 2.678 63 L HA 0.265 4.605 4.340 -0.000 0.000 0.285 63 L C 0.483 177.321 176.870 -0.054 0.000 1.233 63 L CA 0.936 55.752 54.840 -0.040 0.000 0.920 63 L CB 0.115 42.157 42.059 -0.028 0.000 1.176 63 L HN 0.384 nan 8.230 nan 0.000 0.495 64 N N 3.637 122.286 118.700 -0.084 0.000 2.609 64 N HA 0.447 5.186 4.740 -0.000 0.000 0.234 64 N C 0.943 176.392 175.510 -0.101 0.000 1.001 64 N CA 0.303 53.292 53.050 -0.101 0.000 0.926 64 N CB 1.217 39.614 38.487 -0.149 0.000 1.130 64 N HN 0.854 nan 8.380 nan 0.000 0.510 65 A N 2.934 125.715 122.820 -0.064 0.000 1.948 65 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 65 A C 2.037 179.590 177.584 -0.051 0.000 1.177 65 A CA 1.928 53.937 52.037 -0.047 0.000 0.636 65 A CB -1.104 17.879 19.000 -0.027 0.000 0.815 65 A HN 0.737 nan 8.150 nan 0.000 0.449 66 G N -0.162 108.603 108.800 -0.057 0.000 2.421 66 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.216 66 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.216 66 G C 1.422 176.283 174.900 -0.065 0.000 1.171 66 G CA 1.185 46.257 45.100 -0.047 0.000 0.775 66 G HN 0.547 nan 8.290 nan 0.000 0.543 67 N N 1.242 119.847 118.700 -0.158 0.000 2.084 67 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 67 N C 2.485 177.898 175.510 -0.162 0.000 1.030 67 N CA 1.393 54.253 53.050 -0.316 0.000 0.849 67 N CB -0.649 37.378 38.487 -0.766 0.000 1.012 67 N HN 0.304 nan 8.380 nan 0.000 0.423 68 A N 0.785 123.530 122.820 -0.124 0.000 1.883 68 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 68 A C 2.267 179.857 177.584 0.009 0.000 1.186 68 A CA 2.151 54.167 52.037 -0.035 0.000 0.624 68 A CB -1.047 17.932 19.000 -0.034 0.000 0.822 68 A HN 0.328 nan 8.150 nan 0.000 0.444 69 A N -0.122 122.698 122.820 0.000 0.000 2.067 69 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 69 A C 2.334 179.932 177.584 0.024 0.000 1.158 69 A CA 2.028 54.070 52.037 0.009 0.000 0.661 69 A CB -0.682 18.320 19.000 0.004 0.000 0.801 69 A HN 1.047 nan 8.150 nan 0.000 0.452 70 S N -0.792 114.941 115.700 0.055 0.000 2.558 70 S HA 0.112 4.581 4.470 -0.000 0.000 0.217 70 S C 1.647 176.308 174.600 0.101 0.000 0.975 70 S CA 0.478 58.727 58.200 0.081 0.000 0.912 70 S CB -0.625 62.642 63.200 0.112 0.000 0.776 70 S HN 0.445 nan 8.310 nan 0.000 0.526 71 I N 2.400 123.043 120.570 0.121 0.000 2.163 71 I HA -0.084 4.086 4.170 -0.000 0.000 0.243 71 I C -0.728 175.404 176.117 0.025 0.000 1.085 71 I CA 1.171 62.530 61.300 0.098 0.000 1.347 71 I CB -1.240 36.829 38.000 0.115 0.000 1.044 71 I HN 0.276 nan 8.210 nan 0.000 0.408 72 P HA -0.171 nan 4.420 nan 0.000 0.215 72 P C 1.880 179.167 177.300 -0.022 0.000 1.157 72 P CA 1.968 65.052 63.100 -0.026 0.000 0.863 72 P CB -0.114 31.552 31.700 -0.057 0.000 0.787 73 S N -0.200 115.492 115.700 -0.013 0.000 2.368 73 S HA -0.154 4.315 4.470 -0.000 0.000 0.225 73 S C 1.860 176.453 174.600 -0.012 0.000 1.030 73 S CA 1.176 59.369 58.200 -0.011 0.000 0.999 73 S CB -0.990 62.208 63.200 -0.003 0.000 0.844 73 S HN 0.095 nan 8.310 nan 0.000 0.459 74 K N -0.113 120.281 120.400 -0.009 0.000 2.288 74 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 74 K C 1.610 178.183 176.600 -0.045 0.000 1.048 74 K CA 1.067 57.337 56.287 -0.029 0.000 0.956 74 K CB -0.310 32.164 32.500 -0.043 0.000 0.746 74 K HN 0.435 nan 8.250 nan 0.000 0.461 75 c N 0.337 118.914 118.600 -0.037 0.000 2.697 75 c HA 0.203 4.773 4.570 -0.000 0.000 0.267 75 c C 1.368 175.440 174.090 -0.031 0.000 1.278 75 c CA 0.164 56.470 56.329 -0.039 0.000 1.708 75 c CB -0.800 41.690 42.510 -0.033 0.000 1.860 75 c HN 0.760 nan 8.230 nan 0.000 0.589 76 G N 1.159 109.943 108.800 -0.027 0.000 2.143 76 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 76 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 76 G C 0.114 175.001 174.900 -0.023 0.000 0.991 76 G CA 0.622 45.708 45.100 -0.023 0.000 0.689 76 G HN 1.134 nan 8.290 nan 0.000 0.522 77 V N -2.206 117.692 119.914 -0.027 0.000 2.483 77 V HA 0.893 5.013 4.120 -0.000 0.000 0.295 77 V C 0.151 176.222 176.094 -0.039 0.000 1.035 77 V CA -0.269 62.012 62.300 -0.031 0.000 0.896 77 V CB 2.078 33.881 31.823 -0.033 0.000 0.986 77 V HN 0.470 nan 8.190 nan 0.000 0.447 78 S N 6.569 122.246 115.700 -0.037 0.000 2.429 78 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 78 S C -0.190 174.375 174.600 -0.059 0.000 1.115 78 S CA -0.540 57.634 58.200 -0.043 0.000 1.095 78 S CB 0.598 63.783 63.200 -0.026 0.000 0.987 78 S HN 0.943 nan 8.310 nan 0.000 0.474 79 I N 1.387 121.898 120.570 -0.098 0.000 2.740 79 I HA 0.597 4.767 4.170 -0.000 0.000 0.303 79 I C -1.797 174.249 176.117 -0.119 0.000 1.044 79 I CA -2.461 58.750 61.300 -0.147 0.000 1.064 79 I CB 1.757 39.570 38.000 -0.312 0.000 1.249 79 I HN 0.338 nan 8.210 nan 0.000 0.433 80 P HA 0.044 nan 4.420 nan 0.000 0.245 80 P C -0.668 176.702 177.300 0.118 0.000 1.212 80 P CA 0.955 64.085 63.100 0.050 0.000 0.774 80 P CB -0.218 31.547 31.700 0.109 0.000 0.999 81 Y N -3.199 117.104 120.300 0.005 0.000 2.609 81 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 81 Y C -0.632 175.272 175.900 0.007 0.000 1.058 81 Y CA -1.444 56.659 58.100 0.005 0.000 1.055 81 Y CB 0.337 38.800 38.460 0.004 0.000 1.292 81 Y HN -0.437 nan 8.280 nan 0.000 0.476 82 T N 3.634 118.258 114.554 0.116 0.000 2.767 82 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 82 T C 0.039 174.832 174.700 0.155 0.000 0.963 82 T CA -0.410 61.716 62.100 0.044 0.000 1.019 82 T CB 0.226 69.124 68.868 0.050 0.000 0.923 82 T HN 0.540 nan 8.240 nan 0.000 0.468 83 I N 3.526 124.143 120.570 0.078 0.000 2.581 83 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 83 I C 0.770 176.949 176.117 0.103 0.000 1.129 83 I CA 0.475 61.866 61.300 0.152 0.000 1.397 83 I CB 0.221 38.268 38.000 0.080 0.000 1.399 83 I HN 0.512 nan 8.210 nan 0.000 0.537 84 S N 2.957 118.724 115.700 0.111 0.000 2.588 84 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 84 S C 0.775 175.402 174.600 0.046 0.000 1.157 84 S CA -0.175 58.063 58.200 0.062 0.000 0.824 84 S CB 1.486 64.722 63.200 0.059 0.000 1.126 84 S HN 0.722 nan 8.310 nan 0.000 0.464 85 T N 0.397 114.967 114.554 0.027 0.000 3.098 85 T HA 0.042 4.391 4.350 -0.000 0.000 0.266 85 T C 1.310 176.016 174.700 0.011 0.000 1.145 85 T CA 1.407 63.517 62.100 0.016 0.000 1.092 85 T CB -0.338 68.536 68.868 0.010 0.000 0.908 85 T HN 0.332 nan 8.240 nan 0.000 0.526 86 S N 0.812 116.521 115.700 0.015 0.000 2.524 86 S HA 0.118 4.587 4.470 -0.000 0.000 0.216 86 S C 0.815 175.415 174.600 0.000 0.000 0.987 86 S CA -0.154 58.051 58.200 0.008 0.000 0.909 86 S CB -0.095 63.112 63.200 0.013 0.000 0.781 86 S HN 0.584 nan 8.310 nan 0.000 0.521 87 T N 3.473 118.029 114.554 0.004 0.000 2.902 87 T HA 0.020 4.370 4.350 -0.000 0.000 0.301 87 T C -0.270 174.383 174.700 -0.079 0.000 1.012 87 T CA 0.143 62.221 62.100 -0.037 0.000 1.151 87 T CB 0.328 69.172 68.868 -0.040 0.000 0.946 87 T HN 0.058 nan 8.240 nan 0.000 0.542 88 D N 2.150 122.488 120.400 -0.103 0.000 2.428 88 D HA 0.177 4.816 4.640 -0.000 0.000 0.221 88 D C 0.648 176.856 176.300 -0.153 0.000 1.123 88 D CA -0.862 53.081 54.000 -0.097 0.000 0.869 88 D CB 0.156 40.915 40.800 -0.068 0.000 1.032 88 D HN 0.526 nan 8.370 nan 0.000 0.506 89 c N 2.012 120.523 118.600 -0.149 0.000 2.449 89 c HA -0.036 4.534 4.570 -0.000 0.000 0.283 89 c C 2.597 176.613 174.090 -0.122 0.000 1.453 89 c CA 0.190 56.414 56.329 -0.175 0.000 1.779 89 c CB -1.007 41.430 42.510 -0.121 0.000 1.779 89 c HN 0.621 nan 8.230 nan 0.000 0.546 90 S N 0.396 116.043 115.700 -0.088 0.000 2.428 90 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 90 S C 2.210 176.772 174.600 -0.063 0.000 1.014 90 S CA 0.824 58.987 58.200 -0.061 0.000 0.957 90 S CB -0.243 62.930 63.200 -0.046 0.000 0.784 90 S HN 0.777 nan 8.310 nan 0.000 0.499 91 R N 0.889 121.340 120.500 -0.082 0.000 2.300 91 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 91 R C -0.082 176.171 176.300 -0.079 0.000 0.920 91 R CA 0.138 56.196 56.100 -0.069 0.000 1.046 91 R CB -0.274 29.988 30.300 -0.064 0.000 0.984 91 R HN 0.163 nan 8.270 nan 0.000 0.493 92 V N 3.699 123.540 119.914 -0.122 0.000 2.493 92 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 92 V C 0.222 176.295 176.094 -0.034 0.000 1.016 92 V CA 0.713 62.944 62.300 -0.115 0.000 1.097 92 V CB -0.355 31.343 31.823 -0.209 0.000 0.947 92 V HN 0.655 nan 8.190 nan 0.000 0.479 93 N N 0.000 118.702 118.700 0.003 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.061 53.050 0.019 0.000 0.885 93 N CB 0.000 38.496 38.487 0.015 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667