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 1fk5_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 0.006 0.000 0.831 2 I N 2.496 123.072 120.570 0.011 0.000 2.498 2 I HA 0.614 4.783 4.170 -0.000 0.000 0.290 2 I C 0.490 176.614 176.117 0.012 0.000 1.032 2 I CA -0.239 61.069 61.300 0.013 0.000 1.073 2 I CB 1.953 39.963 38.000 0.017 0.000 1.251 2 I HN 0.874 nan 8.210 nan 0.000 0.426 3 S N 3.541 119.247 115.700 0.011 0.000 2.607 3 S HA 0.357 4.826 4.470 -0.000 0.000 0.303 3 S C 0.739 175.346 174.600 0.012 0.000 1.086 3 S CA -0.615 57.591 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 0.673 nan 8.310 nan 0.000 0.507 4 c N 1.398 120.005 118.600 0.011 0.000 2.446 4 c HA 0.169 4.739 4.570 -0.000 0.000 0.279 4 c C 2.754 176.851 174.090 0.012 0.000 1.366 4 c CA 0.875 57.211 56.329 0.013 0.000 1.763 4 c CB -1.737 40.781 42.510 0.012 0.000 1.929 4 c HN 1.044 nan 8.230 nan 0.000 0.509 5 G N -0.205 108.601 108.800 0.010 0.000 2.408 5 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 5 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 5 G C 1.568 176.474 174.900 0.009 0.000 1.150 5 G CA 0.829 45.934 45.100 0.009 0.000 0.776 5 G HN 0.670 nan 8.290 nan 0.000 0.542 6 Q N 0.137 119.942 119.800 0.009 0.000 2.084 6 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 6 Q C 2.567 178.574 176.000 0.011 0.000 0.978 6 Q CA 1.750 57.558 55.803 0.009 0.000 0.844 6 Q CB -0.215 28.528 28.738 0.009 0.000 0.898 6 Q HN 0.286 nan 8.270 nan 0.000 0.426 7 V N 1.343 121.265 119.914 0.013 0.000 2.261 7 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 7 V C 2.498 178.601 176.094 0.015 0.000 1.047 7 V CA 1.935 64.244 62.300 0.016 0.000 1.015 7 V CB -1.240 30.595 31.823 0.020 0.000 0.642 7 V HN 0.575 nan 8.190 nan 0.000 0.446 8 A N -0.403 122.425 122.820 0.014 0.000 1.908 8 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 8 A C 2.466 180.057 177.584 0.012 0.000 1.181 8 A CA 2.440 54.485 52.037 0.013 0.000 0.627 8 A CB -0.718 18.289 19.000 0.012 0.000 0.818 8 A HN 0.531 nan 8.150 nan 0.000 0.445 9 S N -0.263 115.443 115.700 0.010 0.000 2.368 9 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 9 S C 2.300 176.905 174.600 0.009 0.000 1.029 9 S CA 1.055 59.261 58.200 0.009 0.000 0.988 9 S CB -0.436 62.768 63.200 0.007 0.000 0.838 9 S HN 0.804 nan 8.310 nan 0.000 0.462 10 A N 1.907 124.733 122.820 0.009 0.000 1.902 10 A HA -0.017 4.302 4.320 -0.000 0.000 0.217 10 A C 2.051 179.641 177.584 0.010 0.000 1.181 10 A CA 1.473 53.515 52.037 0.008 0.000 0.623 10 A CB -0.679 18.326 19.000 0.008 0.000 0.818 10 A HN 0.677 nan 8.150 nan 0.000 0.443 11 I N -4.240 116.338 120.570 0.013 0.000 3.883 11 I HA 0.423 4.593 4.170 -0.000 0.000 0.326 11 I C 1.939 178.068 176.117 0.020 0.000 1.283 11 I CA 0.669 61.979 61.300 0.017 0.000 1.161 11 I CB -0.122 37.890 38.000 0.019 0.000 1.012 11 I HN 0.133 nan 8.210 nan 0.000 0.421 12 A N 2.957 125.787 122.820 0.016 0.000 1.903 12 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 12 A C 0.174 177.771 177.584 0.021 0.000 1.191 12 A CA 2.106 54.154 52.037 0.017 0.000 0.638 12 A CB -2.122 16.886 19.000 0.013 0.000 0.823 12 A HN 0.443 nan 8.150 nan 0.000 0.451 13 P HA -0.045 nan 4.420 nan 0.000 0.225 13 P C 1.038 178.360 177.300 0.036 0.000 1.148 13 P CA 0.876 63.989 63.100 0.021 0.000 0.779 13 P CB -0.343 31.363 31.700 0.011 0.000 0.780 14 c N -1.545 117.082 118.600 0.044 0.000 2.514 14 c HA 0.080 4.650 4.570 -0.000 0.000 0.271 14 c C 2.442 176.587 174.090 0.092 0.000 1.399 14 c CA -0.076 56.299 56.329 0.078 0.000 1.765 14 c CB -1.407 41.145 42.510 0.070 0.000 1.893 14 c HN 0.170 nan 8.230 nan 0.000 0.531 15 I N 2.798 123.402 120.570 0.057 0.000 2.226 15 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 15 I C 2.699 178.843 176.117 0.046 0.000 1.100 15 I CA 2.110 63.435 61.300 0.042 0.000 1.374 15 I CB -1.636 36.379 38.000 0.025 0.000 1.057 15 I HN 0.424 nan 8.210 nan 0.000 0.413 16 S N 0.729 116.465 115.700 0.060 0.000 2.370 16 S HA -0.290 4.179 4.470 -0.000 0.000 0.226 16 S C 2.182 176.837 174.600 0.091 0.000 1.033 16 S CA 1.232 59.469 58.200 0.062 0.000 1.011 16 S CB -1.290 61.947 63.200 0.062 0.000 0.852 16 S HN 0.468 nan 8.310 nan 0.000 0.457 17 Y N 2.876 123.175 120.300 -0.002 0.000 2.200 17 Y HA 0.122 4.672 4.550 -0.000 0.000 0.290 17 Y C 2.633 178.531 175.900 -0.003 0.000 1.137 17 Y CA 0.595 58.694 58.100 -0.003 0.000 1.163 17 Y CB -1.028 37.430 38.460 -0.004 0.000 0.988 17 Y HN 0.327 nan 8.280 nan 0.000 0.518 18 A N 0.315 123.096 122.820 -0.065 0.000 2.070 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 18 A C 2.210 179.716 177.584 -0.131 0.000 1.159 18 A CA 1.414 53.371 52.037 -0.133 0.000 0.656 18 A CB -0.498 18.483 19.000 -0.032 0.000 0.800 18 A HN 0.499 nan 8.150 nan 0.000 0.453 19 R N -1.731 118.717 120.500 -0.087 0.000 2.297 19 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 19 R C 1.196 177.445 176.300 -0.085 0.000 0.943 19 R CA 0.630 56.691 56.100 -0.065 0.000 1.038 19 R CB 0.056 30.340 30.300 -0.026 0.000 0.957 19 R HN 0.690 nan 8.270 nan 0.000 0.484 20 G N 1.034 109.748 108.800 -0.143 0.000 2.163 20 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.213 20 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.213 20 G C -0.197 174.677 174.900 -0.042 0.000 0.991 20 G CA -0.456 44.567 45.100 -0.129 0.000 0.653 20 G HN 0.322 nan 8.290 nan 0.000 0.518 21 Q N 0.115 119.920 119.800 0.009 0.000 2.274 21 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 21 Q C 0.635 176.729 176.000 0.157 0.000 0.927 21 Q CA 0.195 56.036 55.803 0.065 0.000 0.939 21 Q CB 1.817 30.586 28.738 0.052 0.000 1.201 21 Q HN 1.623 nan 8.270 nan 0.000 0.426 22 G N 0.864 109.744 108.800 0.133 0.000 2.662 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 22 G C 0.194 175.219 174.900 0.208 0.000 1.271 22 G CA -0.202 44.989 45.100 0.150 0.000 0.816 22 G HN 0.723 nan 8.290 nan 0.000 0.608 23 S N -0.474 115.286 115.700 0.100 0.000 2.524 23 S HA 0.611 5.081 4.470 -0.000 0.000 0.215 23 S C 1.152 175.755 174.600 0.006 0.000 0.986 23 S CA 1.091 59.350 58.200 0.098 0.000 0.911 23 S CB 0.622 63.842 63.200 0.033 0.000 0.805 23 S HN 2.481 nan 8.310 nan 0.000 0.501 24 G N 1.360 109.983 108.800 -0.294 0.000 2.523 24 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 24 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 24 G C -3.558 170.723 174.900 -1.032 0.000 1.450 24 G CA -1.114 43.527 45.100 -0.764 0.000 0.790 24 G HN 0.051 nan 8.290 nan 0.000 0.496 25 P HA 0.281 nan 4.420 nan 0.000 0.275 25 P C 0.570 177.718 177.300 -0.254 0.000 1.227 25 P CA -0.004 62.793 63.100 -0.505 0.000 0.781 25 P CB 1.425 32.957 31.700 -0.280 0.000 0.906 26 S N 1.661 117.275 115.700 -0.142 0.000 2.608 26 S HA 0.307 4.777 4.470 -0.000 0.000 0.261 26 S C 1.628 176.188 174.600 -0.067 0.000 1.314 26 S CA 0.006 58.154 58.200 -0.087 0.000 0.992 26 S CB 0.251 63.424 63.200 -0.045 0.000 0.935 26 S HN 0.527 nan 8.310 nan 0.000 0.564 27 A N 1.478 124.268 122.820 -0.050 0.000 1.908 27 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 27 A C 2.226 179.794 177.584 -0.028 0.000 1.181 27 A CA 1.875 53.890 52.037 -0.037 0.000 0.627 27 A CB -1.890 17.093 19.000 -0.029 0.000 0.818 27 A HN 1.179 nan 8.150 nan 0.000 0.445 28 G N -1.206 107.581 108.800 -0.022 0.000 2.422 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 28 G C 1.772 176.666 174.900 -0.011 0.000 1.146 28 G CA 1.295 46.387 45.100 -0.013 0.000 0.769 28 G HN 0.662 nan 8.290 nan 0.000 0.547 29 c N 0.140 118.731 118.600 -0.014 0.000 2.436 29 c HA -0.078 4.492 4.570 -0.000 0.000 0.277 29 c C 3.060 177.142 174.090 -0.013 0.000 1.241 29 c CA 1.409 57.734 56.329 -0.007 0.000 1.721 29 c CB -1.285 41.220 42.510 -0.008 0.000 2.043 29 c HN 0.515 nan 8.230 nan 0.000 0.472 30 c N 0.338 118.922 118.600 -0.027 0.000 2.422 30 c HA -0.051 4.519 4.570 -0.000 0.000 0.279 30 c C 3.183 177.262 174.090 -0.018 0.000 1.305 30 c CA 1.615 57.928 56.329 -0.026 0.000 1.757 30 c CB -1.750 40.738 42.510 -0.038 0.000 1.962 30 c HN 0.816 nan 8.230 nan 0.000 0.499 31 S N 0.855 116.546 115.700 -0.016 0.000 2.368 31 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 31 S C 1.995 176.590 174.600 -0.007 0.000 1.030 31 S CA 2.008 60.201 58.200 -0.012 0.000 0.999 31 S CB -0.498 62.696 63.200 -0.010 0.000 0.844 31 S HN 0.649 nan 8.310 nan 0.000 0.459 32 G N 0.566 109.363 108.800 -0.005 0.000 2.402 32 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 32 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 32 G C 1.478 176.377 174.900 -0.001 0.000 1.162 32 G CA 0.977 46.076 45.100 -0.001 0.000 0.777 32 G HN 0.471 nan 8.290 nan 0.000 0.539 33 V N 0.461 120.373 119.914 -0.004 0.000 2.343 33 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 33 V C 2.773 178.862 176.094 -0.009 0.000 1.051 33 V CA 2.048 64.344 62.300 -0.006 0.000 1.036 33 V CB -0.463 31.354 31.823 -0.010 0.000 0.654 33 V HN 0.321 nan 8.190 nan 0.000 0.451 34 R N -0.214 120.280 120.500 -0.010 0.000 2.092 34 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 34 R C 2.692 178.989 176.300 -0.005 0.000 1.119 34 R CA 1.519 57.613 56.100 -0.010 0.000 0.970 34 R CB -0.369 29.924 30.300 -0.011 0.000 0.864 34 R HN 0.511 nan 8.270 nan 0.000 0.440 35 S N 0.514 116.212 115.700 -0.004 0.000 2.359 35 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 35 S C 1.885 176.486 174.600 0.002 0.000 1.035 35 S CA 1.217 59.416 58.200 -0.001 0.000 1.018 35 S CB -0.234 62.966 63.200 -0.000 0.000 0.876 35 S HN 0.305 nan 8.310 nan 0.000 0.448 36 L N 2.531 123.756 121.223 0.003 0.000 2.046 36 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 36 L C 2.134 179.008 176.870 0.007 0.000 1.077 36 L CA 2.192 57.036 54.840 0.007 0.000 0.747 36 L CB -1.246 40.818 42.059 0.008 0.000 0.896 36 L HN 0.410 nan 8.230 nan 0.000 0.432 37 N N -0.550 118.151 118.700 0.002 0.000 2.166 37 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 37 N C 1.561 177.074 175.510 0.004 0.000 1.019 37 N CA 1.424 54.475 53.050 0.001 0.000 0.856 37 N CB -0.149 38.334 38.487 -0.008 0.000 0.993 37 N HN 0.353 nan 8.380 nan 0.000 0.426 38 N N -0.130 118.572 118.700 0.003 0.000 2.270 38 N HA 0.002 4.741 4.740 -0.000 0.000 0.181 38 N C 1.265 176.779 175.510 0.006 0.000 1.016 38 N CA 1.015 54.067 53.050 0.004 0.000 0.870 38 N CB -0.325 38.163 38.487 0.001 0.000 0.979 38 N HN 0.352 nan 8.380 nan 0.000 0.431 39 A N 0.380 123.205 122.820 0.008 0.000 2.067 39 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 39 A C 1.165 178.756 177.584 0.012 0.000 1.156 39 A CA 0.581 52.623 52.037 0.009 0.000 0.683 39 A CB -0.158 18.848 19.000 0.009 0.000 0.808 39 A HN 0.207 nan 8.150 nan 0.000 0.455 40 A N 1.027 123.856 122.820 0.016 0.000 2.666 40 A HA 0.457 4.777 4.320 -0.000 0.000 0.312 40 A C 0.989 178.585 177.584 0.021 0.000 1.471 40 A CA -0.370 51.680 52.037 0.021 0.000 1.134 40 A CB -0.442 18.576 19.000 0.030 0.000 1.129 40 A HN 0.569 nan 8.150 nan 0.000 0.539 41 R N 1.167 121.677 120.500 0.017 0.000 2.476 41 R HA 0.154 4.493 4.340 -0.000 0.000 0.276 41 R C 0.021 176.330 176.300 0.014 0.000 0.941 41 R CA 0.616 56.725 56.100 0.015 0.000 1.088 41 R CB -0.091 30.216 30.300 0.011 0.000 1.216 41 R HN 0.551 nan 8.270 nan 0.000 0.533 42 T N -3.947 110.616 114.554 0.016 0.000 2.883 42 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 42 T C 0.756 175.466 174.700 0.016 0.000 1.117 42 T CA -0.560 61.548 62.100 0.014 0.000 1.006 42 T CB 2.052 70.926 68.868 0.010 0.000 1.191 42 T HN -0.113 nan 8.240 nan 0.000 0.508 43 T N 1.233 115.794 114.554 0.013 0.000 2.720 43 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 43 T C 2.353 177.058 174.700 0.009 0.000 1.037 43 T CA 1.883 63.990 62.100 0.011 0.000 1.144 43 T CB -0.867 68.004 68.868 0.005 0.000 0.864 43 T HN 0.845 nan 8.240 nan 0.000 0.444 44 A N 1.909 124.733 122.820 0.007 0.000 1.908 44 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 44 A C 2.132 179.721 177.584 0.009 0.000 1.181 44 A CA 1.861 53.901 52.037 0.005 0.000 0.627 44 A CB -0.690 18.312 19.000 0.004 0.000 0.818 44 A HN 0.355 nan 8.150 nan 0.000 0.445 45 D N -0.507 119.901 120.400 0.014 0.000 2.117 45 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 45 D C 2.218 178.535 176.300 0.028 0.000 0.987 45 D CA 1.234 55.245 54.000 0.019 0.000 0.829 45 D CB -0.332 40.480 40.800 0.019 0.000 0.961 45 D HN 0.471 nan 8.370 nan 0.000 0.460 46 R N 0.250 120.770 120.500 0.033 0.000 2.090 46 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 46 R C 2.373 178.701 176.300 0.046 0.000 1.110 46 R CA 0.625 56.758 56.100 0.055 0.000 0.973 46 R CB 0.008 30.348 30.300 0.067 0.000 0.869 46 R HN 0.157 nan 8.270 nan 0.000 0.440 47 R N 0.322 120.831 120.500 0.015 0.000 2.090 47 R HA 0.015 4.354 4.340 -0.000 0.000 0.228 47 R C 2.297 178.598 176.300 0.003 0.000 1.110 47 R CA 1.111 57.206 56.100 -0.008 0.000 0.973 47 R CB -0.222 30.067 30.300 -0.019 0.000 0.869 47 R HN 0.169 nan 8.270 nan 0.000 0.440 48 A N 1.450 124.277 122.820 0.012 0.000 1.902 48 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 48 A C 2.385 179.985 177.584 0.026 0.000 1.181 48 A CA 1.635 53.681 52.037 0.015 0.000 0.623 48 A CB -0.604 18.404 19.000 0.013 0.000 0.818 48 A HN 0.368 nan 8.150 nan 0.000 0.443 49 A N -1.011 121.832 122.820 0.039 0.000 1.902 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 49 A C 2.402 180.032 177.584 0.077 0.000 1.181 49 A CA 1.730 53.800 52.037 0.054 0.000 0.623 49 A CB -1.491 17.547 19.000 0.063 0.000 0.818 49 A HN 0.808 nan 8.150 nan 0.000 0.443 50 c N 0.111 118.765 118.600 0.091 0.000 2.393 50 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 50 c C 2.631 176.755 174.090 0.058 0.000 1.215 50 c CA 1.621 58.012 56.329 0.104 0.000 1.743 50 c CB -1.622 40.887 42.510 -0.001 0.000 2.044 50 c HN 0.654 nan 8.230 nan 0.000 0.464 51 N N -0.040 118.675 118.700 0.025 0.000 2.120 51 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 51 N C 1.743 177.267 175.510 0.025 0.000 1.024 51 N CA 1.947 55.006 53.050 0.016 0.000 0.852 51 N CB -0.558 37.932 38.487 0.004 0.000 1.003 51 N HN 0.609 nan 8.380 nan 0.000 0.424 52 c N 0.903 119.520 118.600 0.029 0.000 2.425 52 c HA -0.004 4.565 4.570 -0.000 0.000 0.277 52 c C 2.861 176.971 174.090 0.034 0.000 1.280 52 c CA 0.221 56.567 56.329 0.028 0.000 1.744 52 c CB -1.205 41.321 42.510 0.026 0.000 1.989 52 c HN 0.396 nan 8.230 nan 0.000 0.491 53 L N 0.742 121.995 121.223 0.050 0.000 2.109 53 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 53 L C 2.652 179.555 176.870 0.055 0.000 1.086 53 L CA 1.408 56.281 54.840 0.056 0.000 0.760 53 L CB -0.602 41.504 42.059 0.078 0.000 0.910 53 L HN 0.375 nan 8.230 nan 0.000 0.437 54 K N 0.451 120.886 120.400 0.059 0.000 2.057 54 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 54 K C 2.021 178.639 176.600 0.029 0.000 1.050 54 K CA 1.467 57.782 56.287 0.047 0.000 0.935 54 K CB -0.138 32.385 32.500 0.038 0.000 0.715 54 K HN 0.265 nan 8.250 nan 0.000 0.439 55 N N 0.429 119.143 118.700 0.024 0.000 2.120 55 N HA -0.174 4.565 4.740 -0.000 0.000 0.188 55 N C 1.710 177.230 175.510 0.017 0.000 1.024 55 N CA 1.377 54.437 53.050 0.017 0.000 0.852 55 N CB -0.100 38.395 38.487 0.014 0.000 1.003 55 N HN 0.299 nan 8.380 nan 0.000 0.424 56 A N 0.958 123.790 122.820 0.020 0.000 1.902 56 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 56 A C 2.385 179.978 177.584 0.016 0.000 1.181 56 A CA 1.876 53.924 52.037 0.018 0.000 0.623 56 A CB -0.910 18.103 19.000 0.021 0.000 0.818 56 A HN 0.489 nan 8.150 nan 0.000 0.443 57 A N -0.496 122.337 122.820 0.020 0.000 2.015 57 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 57 A C 2.334 179.924 177.584 0.010 0.000 1.163 57 A CA 1.664 53.711 52.037 0.016 0.000 0.646 57 A CB -0.700 18.314 19.000 0.024 0.000 0.806 57 A HN 1.018 nan 8.150 nan 0.000 0.448 58 A N -0.956 121.871 122.820 0.011 0.000 2.119 58 A HA 0.310 4.629 4.320 -0.000 0.000 0.216 58 A C 1.878 179.464 177.584 0.004 0.000 1.152 58 A CA 1.331 53.373 52.037 0.007 0.000 0.708 58 A CB -0.505 18.500 19.000 0.008 0.000 0.805 58 A HN 0.761 nan 8.150 nan 0.000 0.460 59 G N -0.841 107.962 108.800 0.005 0.000 3.575 59 G HA2 0.406 4.366 3.960 -0.000 0.000 0.273 59 G HA3 0.406 4.366 3.960 -0.000 0.000 0.273 59 G C -0.119 174.782 174.900 0.001 0.000 1.053 59 G CA 0.022 45.124 45.100 0.003 0.000 0.803 59 G HN 0.133 nan 8.290 nan 0.000 0.528 60 V N 2.169 122.083 119.914 -0.001 0.000 2.370 60 V HA 0.194 4.314 4.120 -0.000 0.000 0.257 60 V C 0.494 176.584 176.094 -0.008 0.000 1.064 60 V CA -0.254 62.044 62.300 -0.004 0.000 0.975 60 V CB 0.536 32.354 31.823 -0.008 0.000 1.067 60 V HN 0.209 nan 8.190 nan 0.000 0.485 61 S N 3.974 119.670 115.700 -0.006 0.000 2.533 61 S HA 0.420 4.890 4.470 -0.000 0.000 0.282 61 S C 1.232 175.825 174.600 -0.012 0.000 1.304 61 S CA 0.528 58.724 58.200 -0.007 0.000 1.063 61 S CB 0.794 63.991 63.200 -0.004 0.000 0.881 61 S HN 1.439 nan 8.310 nan 0.000 0.493 62 G N 2.145 110.937 108.800 -0.014 0.000 2.160 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 62 G C -0.017 174.865 174.900 -0.030 0.000 1.022 62 G CA -0.034 45.054 45.100 -0.020 0.000 0.741 62 G HN 0.728 nan 8.290 nan 0.000 0.508 63 L N 0.578 121.783 121.223 -0.030 0.000 2.615 63 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 63 L C 0.513 177.350 176.870 -0.055 0.000 1.237 63 L CA 0.875 55.691 54.840 -0.041 0.000 0.905 63 L CB 0.275 42.316 42.059 -0.030 0.000 1.149 63 L HN 0.387 nan 8.230 nan 0.000 0.499 64 N N 3.418 122.067 118.700 -0.085 0.000 2.501 64 N HA 0.465 5.205 4.740 -0.000 0.000 0.245 64 N C 0.812 176.260 175.510 -0.104 0.000 0.974 64 N CA 0.269 53.258 53.050 -0.101 0.000 0.941 64 N CB 1.357 39.756 38.487 -0.147 0.000 1.122 64 N HN 0.856 nan 8.380 nan 0.000 0.507 65 A N 3.071 125.850 122.820 -0.067 0.000 1.902 65 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 65 A C 2.015 179.565 177.584 -0.056 0.000 1.181 65 A CA 1.841 53.847 52.037 -0.051 0.000 0.623 65 A CB -1.117 17.865 19.000 -0.030 0.000 0.818 65 A HN 0.754 nan 8.150 nan 0.000 0.443 66 G N -0.081 108.683 108.800 -0.060 0.000 2.421 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 66 G C 1.417 176.276 174.900 -0.069 0.000 1.171 66 G CA 1.238 46.308 45.100 -0.049 0.000 0.775 66 G HN 0.539 nan 8.290 nan 0.000 0.543 67 N N 1.271 119.872 118.700 -0.165 0.000 2.058 67 N HA -0.060 4.679 4.740 -0.000 0.000 0.191 67 N C 2.485 177.885 175.510 -0.184 0.000 1.037 67 N CA 1.521 54.366 53.050 -0.340 0.000 0.848 67 N CB -0.669 37.336 38.487 -0.803 0.000 1.021 67 N HN 0.306 nan 8.380 nan 0.000 0.422 68 A N 0.666 123.398 122.820 -0.147 0.000 1.908 68 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 68 A C 2.244 179.829 177.584 0.001 0.000 1.181 68 A CA 2.021 54.027 52.037 -0.051 0.000 0.627 68 A CB -1.008 17.964 19.000 -0.046 0.000 0.818 68 A HN 0.328 nan 8.150 nan 0.000 0.445 69 A N 0.059 122.873 122.820 -0.009 0.000 2.067 69 A HA -0.010 4.309 4.320 -0.000 0.000 0.219 69 A C 2.307 179.903 177.584 0.021 0.000 1.158 69 A CA 1.975 54.014 52.037 0.003 0.000 0.661 69 A CB -0.704 18.295 19.000 -0.001 0.000 0.801 69 A HN 1.022 nan 8.150 nan 0.000 0.452 70 S N -0.755 114.977 115.700 0.052 0.000 2.558 70 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 70 S C 1.633 176.293 174.600 0.099 0.000 0.975 70 S CA 0.488 58.736 58.200 0.080 0.000 0.912 70 S CB -0.618 62.654 63.200 0.120 0.000 0.776 70 S HN 0.463 nan 8.310 nan 0.000 0.526 71 I N 2.358 122.997 120.570 0.114 0.000 2.127 71 I HA -0.070 4.100 4.170 -0.000 0.000 0.241 71 I C -0.704 175.429 176.117 0.028 0.000 1.075 71 I CA 1.044 62.403 61.300 0.100 0.000 1.334 71 I CB -1.329 36.740 38.000 0.116 0.000 1.040 71 I HN 0.256 nan 8.210 nan 0.000 0.405 72 P HA -0.191 nan 4.420 nan 0.000 0.215 72 P C 1.885 179.174 177.300 -0.020 0.000 1.157 72 P CA 2.149 65.234 63.100 -0.024 0.000 0.868 72 P CB -0.147 31.521 31.700 -0.054 0.000 0.788 73 S N -0.320 115.374 115.700 -0.011 0.000 2.382 73 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 73 S C 1.839 176.433 174.600 -0.011 0.000 1.027 73 S CA 1.153 59.347 58.200 -0.010 0.000 0.991 73 S CB -1.034 62.164 63.200 -0.003 0.000 0.823 73 S HN 0.122 nan 8.310 nan 0.000 0.469 74 K N -0.004 120.392 120.400 -0.007 0.000 2.283 74 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 74 K C 1.562 178.137 176.600 -0.041 0.000 1.048 74 K CA 1.062 57.333 56.287 -0.027 0.000 0.948 74 K CB -0.329 32.149 32.500 -0.037 0.000 0.742 74 K HN 0.452 nan 8.250 nan 0.000 0.458 75 c N 0.257 118.837 118.600 -0.034 0.000 2.697 75 c HA 0.202 4.772 4.570 -0.000 0.000 0.267 75 c C 1.332 175.405 174.090 -0.027 0.000 1.278 75 c CA 0.104 56.412 56.329 -0.035 0.000 1.708 75 c CB -0.761 41.731 42.510 -0.030 0.000 1.860 75 c HN 0.741 nan 8.230 nan 0.000 0.589 76 G N 1.025 109.810 108.800 -0.024 0.000 2.176 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 76 G C -0.106 174.781 174.900 -0.021 0.000 1.024 76 G CA 0.401 45.488 45.100 -0.021 0.000 0.755 76 G HN 0.421 nan 8.290 nan 0.000 0.507 77 V N 1.098 120.997 119.914 -0.025 0.000 2.417 77 V HA 0.746 4.865 4.120 -0.000 0.000 0.291 77 V C 0.539 176.611 176.094 -0.037 0.000 1.024 77 V CA -0.064 62.218 62.300 -0.029 0.000 0.861 77 V CB 1.878 33.682 31.823 -0.032 0.000 0.985 77 V HN 1.013 nan 8.190 nan 0.000 0.436 78 S N 6.489 122.168 115.700 -0.034 0.000 2.449 78 S HA 0.844 5.314 4.470 -0.000 0.000 0.310 78 S C -0.692 173.875 174.600 -0.055 0.000 1.096 78 S CA -0.629 57.546 58.200 -0.041 0.000 1.095 78 S CB 1.249 64.434 63.200 -0.025 0.000 1.007 78 S HN 0.747 nan 8.310 nan 0.000 0.474 79 I N -0.061 120.453 120.570 -0.093 0.000 2.740 79 I HA 0.632 4.802 4.170 -0.000 0.000 0.303 79 I C -2.251 173.797 176.117 -0.115 0.000 1.044 79 I CA -2.774 58.444 61.300 -0.136 0.000 1.064 79 I CB 1.904 39.736 38.000 -0.280 0.000 1.249 79 I HN 0.358 nan 8.210 nan 0.000 0.433 80 P HA 0.123 nan 4.420 nan 0.000 0.249 80 P C -0.929 176.466 177.300 0.158 0.000 1.229 80 P CA 0.788 63.937 63.100 0.080 0.000 0.788 80 P CB -0.346 31.439 31.700 0.140 0.000 1.072 81 Y N -4.099 116.204 120.300 0.005 0.000 2.644 81 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 81 Y C -0.606 175.298 175.900 0.006 0.000 1.119 81 Y CA -1.508 56.595 58.100 0.005 0.000 1.060 81 Y CB 0.185 38.647 38.460 0.004 0.000 1.294 81 Y HN -0.468 nan 8.280 nan 0.000 0.472 82 T N 2.923 117.538 114.554 0.102 0.000 2.799 82 T HA 0.462 4.812 4.350 -0.000 0.000 0.286 82 T C -0.095 174.686 174.700 0.134 0.000 0.973 82 T CA -0.431 61.684 62.100 0.025 0.000 1.035 82 T CB 0.372 69.267 68.868 0.045 0.000 0.932 82 T HN 0.526 nan 8.240 nan 0.000 0.469 83 I N 3.282 123.880 120.570 0.046 0.000 2.505 83 I HA 0.274 4.443 4.170 -0.000 0.000 0.287 83 I C 0.731 176.900 176.117 0.087 0.000 1.104 83 I CA 0.514 61.885 61.300 0.117 0.000 1.387 83 I CB 0.338 38.370 38.000 0.054 0.000 1.404 83 I HN 0.463 nan 8.210 nan 0.000 0.528 84 S N 2.616 118.377 115.700 0.102 0.000 2.570 84 S HA 0.271 4.741 4.470 -0.000 0.000 0.270 84 S C 0.854 175.482 174.600 0.046 0.000 1.149 84 S CA -0.231 58.005 58.200 0.060 0.000 0.837 84 S CB 1.449 64.685 63.200 0.060 0.000 1.124 84 S HN 0.750 nan 8.310 nan 0.000 0.465 85 T N 0.458 115.029 114.554 0.028 0.000 2.977 85 T HA -0.019 4.331 4.350 -0.000 0.000 0.271 85 T C 1.376 176.084 174.700 0.013 0.000 1.105 85 T CA 1.622 63.733 62.100 0.018 0.000 1.116 85 T CB -0.314 68.560 68.868 0.011 0.000 0.878 85 T HN 0.321 nan 8.240 nan 0.000 0.509 86 S N 0.773 116.483 115.700 0.017 0.000 2.501 86 S HA 0.108 4.577 4.470 -0.000 0.000 0.220 86 S C 0.892 175.495 174.600 0.005 0.000 0.997 86 S CA -0.084 58.123 58.200 0.011 0.000 0.919 86 S CB -0.159 63.050 63.200 0.015 0.000 0.778 86 S HN 0.590 nan 8.310 nan 0.000 0.523 87 T N 3.362 117.924 114.554 0.013 0.000 2.928 87 T HA 0.024 4.373 4.350 -0.000 0.000 0.305 87 T C -0.252 174.412 174.700 -0.060 0.000 1.035 87 T CA 0.166 62.255 62.100 -0.019 0.000 1.145 87 T CB 0.355 69.227 68.868 0.006 0.000 0.963 87 T HN 0.046 nan 8.240 nan 0.000 0.545 88 D N 1.893 122.237 120.400 -0.094 0.000 2.467 88 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 88 D C 0.690 176.902 176.300 -0.145 0.000 1.103 88 D CA -0.814 53.131 54.000 -0.091 0.000 0.886 88 D CB 0.193 40.952 40.800 -0.069 0.000 1.025 88 D HN 0.526 nan 8.370 nan 0.000 0.514 89 c N 1.827 120.348 118.600 -0.131 0.000 2.422 89 c HA -0.103 4.466 4.570 -0.000 0.000 0.286 89 c C 2.590 176.609 174.090 -0.118 0.000 1.412 89 c CA 1.081 57.317 56.329 -0.155 0.000 1.786 89 c CB -1.273 41.179 42.510 -0.097 0.000 1.835 89 c HN 0.747 nan 8.230 nan 0.000 0.533 90 S N 1.873 117.522 115.700 -0.085 0.000 2.481 90 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 90 S C 1.736 176.297 174.600 -0.066 0.000 0.996 90 S CA 0.884 59.047 58.200 -0.061 0.000 0.942 90 S CB -0.489 62.685 63.200 -0.043 0.000 0.768 90 S HN 0.866 nan 8.310 nan 0.000 0.520 91 R N 0.560 121.006 120.500 -0.090 0.000 2.334 91 R HA 0.359 4.698 4.340 -0.000 0.000 0.216 91 R C -0.261 175.980 176.300 -0.097 0.000 0.905 91 R CA -0.201 55.851 56.100 -0.080 0.000 1.064 91 R CB -0.254 30.004 30.300 -0.070 0.000 1.046 91 R HN 0.253 nan 8.270 nan 0.000 0.508 92 V N 2.672 122.503 119.914 -0.139 0.000 2.715 92 V HA 0.068 4.188 4.120 -0.000 0.000 0.299 92 V C 0.056 176.121 176.094 -0.048 0.000 1.054 92 V CA -0.205 62.014 62.300 -0.134 0.000 1.077 92 V CB 1.028 32.720 31.823 -0.218 0.000 0.972 92 V HN 0.360 nan 8.190 nan 0.000 0.484 93 N N 0.000 118.695 118.700 -0.008 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.056 53.050 0.009 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