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 2xqs_1_E DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.711 29.700 0.019 0.000 0.812 3 S N 2.485 118.191 115.700 0.011 0.000 2.407 3 S HA 0.262 4.730 4.470 -0.002 0.000 0.166 3 S C -0.792 173.811 174.600 0.006 0.000 1.445 3 S CA -0.201 58.004 58.200 0.008 0.000 1.260 3 S CB -0.835 62.369 63.200 0.006 0.000 1.401 3 S HN 0.583 nan 8.310 nan 0.000 0.379 4 N N 1.124 119.829 118.700 0.008 0.000 2.374 4 N HA 0.348 5.087 4.740 -0.002 0.000 0.284 4 N C 0.998 176.507 175.510 -0.001 0.000 1.280 4 N CA -0.813 52.240 53.050 0.004 0.000 0.963 4 N CB 0.065 38.556 38.487 0.007 0.000 1.141 4 N HN 0.227 nan 8.380 nan 0.000 0.565 5 L N -1.357 119.862 121.223 -0.007 0.000 2.240 5 L HA 0.071 4.410 4.340 -0.002 0.000 0.211 5 L C 1.665 178.525 176.870 -0.016 0.000 1.106 5 L CA 1.701 56.532 54.840 -0.014 0.000 0.793 5 L CB -0.871 41.175 42.059 -0.022 0.000 0.927 5 L HN 0.764 nan 8.230 nan 0.000 0.446 6 T N -1.294 113.252 114.554 -0.014 0.000 2.904 6 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 6 T C 1.758 176.466 174.700 0.015 0.000 1.059 6 T CA 1.565 63.659 62.100 -0.010 0.000 1.137 6 T CB -0.377 68.485 68.868 -0.011 0.000 0.879 6 T HN 0.639 nan 8.240 nan 0.000 0.467 7 T N 0.985 115.550 114.554 0.018 0.000 2.821 7 T HA 0.075 4.424 4.350 -0.002 0.000 0.267 7 T C 2.291 176.994 174.700 0.005 0.000 1.046 7 T CA 0.989 63.099 62.100 0.017 0.000 1.139 7 T CB -0.561 68.316 68.868 0.016 0.000 0.871 7 T HN 0.298 nan 8.240 nan 0.000 0.454 8 A N 2.285 125.105 122.820 0.000 0.000 1.858 8 A HA 0.274 4.593 4.320 -0.002 0.000 0.216 8 A C 2.880 180.460 177.584 -0.007 0.000 1.190 8 A CA 2.128 54.163 52.037 -0.005 0.000 0.617 8 A CB -1.542 17.454 19.000 -0.006 0.000 0.827 8 A HN 0.775 nan 8.150 nan 0.000 0.443 9 A N -0.877 121.937 122.820 -0.009 0.000 1.978 9 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 9 A C 2.435 180.017 177.584 -0.004 0.000 1.170 9 A CA 2.151 54.181 52.037 -0.011 0.000 0.636 9 A CB -0.824 18.164 19.000 -0.021 0.000 0.810 9 A HN 0.449 nan 8.150 nan 0.000 0.448 10 S N -0.727 114.976 115.700 0.004 0.000 2.368 10 S HA -0.137 4.332 4.470 -0.002 0.000 0.224 10 S C 2.106 176.698 174.600 -0.013 0.000 1.029 10 S CA 1.571 59.776 58.200 0.008 0.000 0.988 10 S CB -0.637 62.576 63.200 0.023 0.000 0.838 10 S HN 0.829 nan 8.310 nan 0.000 0.462 11 V N 0.810 120.713 119.914 -0.018 0.000 2.270 11 V HA -0.102 4.016 4.120 -0.002 0.000 0.245 11 V C 2.031 178.111 176.094 -0.023 0.000 1.043 11 V CA 1.289 63.571 62.300 -0.029 0.000 1.014 11 V CB -0.957 30.851 31.823 -0.025 0.000 0.645 11 V HN 0.329 nan 8.190 nan 0.000 0.447 12 I N 1.620 122.181 120.570 -0.015 0.000 2.163 12 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 12 I C 3.048 179.159 176.117 -0.010 0.000 1.085 12 I CA 2.187 63.480 61.300 -0.012 0.000 1.347 12 I CB -1.845 36.150 38.000 -0.009 0.000 1.044 12 I HN 0.446 nan 8.210 nan 0.000 0.408 13 A N 1.096 123.911 122.820 -0.008 0.000 1.873 13 A HA -0.242 4.076 4.320 -0.002 0.000 0.218 13 A C 2.600 180.180 177.584 -0.006 0.000 1.193 13 A CA 2.750 54.785 52.037 -0.003 0.000 0.629 13 A CB -1.071 17.932 19.000 0.004 0.000 0.826 13 A HN 0.451 nan 8.150 nan 0.000 0.447 14 A N -0.465 122.345 122.820 -0.017 0.000 1.917 14 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 14 A C 2.508 180.079 177.584 -0.023 0.000 1.182 14 A CA 2.479 54.499 52.037 -0.028 0.000 0.633 14 A CB -1.030 17.934 19.000 -0.060 0.000 0.819 14 A HN 1.184 nan 8.150 nan 0.000 0.448 15 A N -0.430 122.378 122.820 -0.021 0.000 1.898 15 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 15 A C 2.155 179.735 177.584 -0.007 0.000 1.181 15 A CA 1.323 53.351 52.037 -0.015 0.000 0.620 15 A CB -0.546 18.445 19.000 -0.014 0.000 0.819 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 L N -0.692 120.529 121.223 -0.004 0.000 2.042 16 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 16 L C 3.129 180.002 176.870 0.006 0.000 1.076 16 L CA 1.233 56.074 54.840 0.001 0.000 0.749 16 L CB -0.712 41.348 42.059 0.002 0.000 0.893 16 L HN 0.482 nan 8.230 nan 0.000 0.432 17 A N -0.023 122.801 122.820 0.007 0.000 1.908 17 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 17 A C 2.165 179.759 177.584 0.016 0.000 1.181 17 A CA 2.351 54.397 52.037 0.015 0.000 0.627 17 A CB -0.682 18.328 19.000 0.017 0.000 0.818 17 A HN 0.396 nan 8.150 nan 0.000 0.445 18 V N -3.377 116.541 119.914 0.007 0.000 3.263 18 V HA 0.310 4.428 4.120 -0.002 0.000 0.248 18 V C 2.168 178.263 176.094 0.002 0.000 1.145 18 V CA 1.173 63.475 62.300 0.004 0.000 1.107 18 V CB -0.884 30.939 31.823 0.000 0.000 0.797 18 V HN 0.353 nan 8.190 nan 0.000 0.467 19 G N 0.946 109.747 108.800 0.001 0.000 2.404 19 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.215 19 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.215 19 G C 1.522 176.424 174.900 0.003 0.000 1.174 19 G CA 1.368 46.469 45.100 0.001 0.000 0.780 19 G HN 0.493 nan 8.290 nan 0.000 0.537 20 I N 1.065 121.639 120.570 0.006 0.000 2.277 20 I HA -0.009 4.159 4.170 -0.002 0.000 0.243 20 I C 2.979 179.102 176.117 0.011 0.000 1.094 20 I CA 0.822 62.127 61.300 0.008 0.000 1.393 20 I CB -0.443 37.563 38.000 0.010 0.000 1.078 20 I HN 0.248 nan 8.210 nan 0.000 0.417 21 G N 0.253 109.061 108.800 0.014 0.000 2.564 21 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 21 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 21 G C 1.627 176.530 174.900 0.004 0.000 1.124 21 G CA 1.168 46.278 45.100 0.016 0.000 0.764 21 G HN 0.529 nan 8.290 nan 0.000 0.550 22 S N -0.549 115.152 115.700 0.001 0.000 2.497 22 S HA 0.145 4.614 4.470 -0.002 0.000 0.221 22 S C 2.147 176.746 174.600 -0.001 0.000 1.037 22 S CA 0.109 58.306 58.200 -0.004 0.000 0.920 22 S CB -0.103 63.094 63.200 -0.005 0.000 0.800 22 S HN 0.254 nan 8.310 nan 0.000 0.505 23 I N 2.798 123.370 120.570 0.003 0.000 2.087 23 I HA -0.161 4.008 4.170 -0.002 0.000 0.240 23 I C 2.896 179.016 176.117 0.005 0.000 1.054 23 I CA 1.625 62.928 61.300 0.004 0.000 1.311 23 I CB -1.178 36.826 38.000 0.006 0.000 1.024 23 I HN 0.492 nan 8.210 nan 0.000 0.402 24 G N 1.317 110.122 108.800 0.008 0.000 2.552 24 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 24 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 24 G C -0.575 174.330 174.900 0.009 0.000 1.240 24 G CA 0.987 46.093 45.100 0.011 0.000 0.796 24 G HN 0.299 nan 8.290 nan 0.000 0.568 25 P HA -0.043 nan 4.420 nan 0.000 0.218 25 P C 2.024 179.324 177.300 0.000 0.000 1.146 25 P CA 1.653 64.754 63.100 0.002 0.000 0.813 25 P CB -0.413 31.280 31.700 -0.012 0.000 0.778 26 G N -0.162 108.637 108.800 -0.001 0.000 2.433 26 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 26 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 26 G C 1.468 176.368 174.900 0.001 0.000 1.186 26 G CA 0.600 45.699 45.100 -0.001 0.000 0.779 26 G HN 0.224 nan 8.290 nan 0.000 0.543 27 L N 0.881 122.105 121.223 0.003 0.000 2.017 27 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 27 L C 3.235 180.107 176.870 0.003 0.000 1.073 27 L CA 1.106 55.948 54.840 0.003 0.000 0.745 27 L CB -0.882 41.179 42.059 0.004 0.000 0.894 27 L HN 0.313 nan 8.230 nan 0.000 0.432 28 G N -0.648 108.155 108.800 0.005 0.000 2.476 28 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 28 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 28 G C 1.499 176.402 174.900 0.005 0.000 1.164 28 G CA 0.763 45.866 45.100 0.006 0.000 0.768 28 G HN 0.431 nan 8.290 nan 0.000 0.560 29 Q N -0.033 119.770 119.800 0.005 0.000 2.084 29 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 29 Q C 2.895 178.897 176.000 0.002 0.000 0.978 29 Q CA 1.063 56.869 55.803 0.005 0.000 0.844 29 Q CB -0.449 28.292 28.738 0.005 0.000 0.898 29 Q HN 0.467 nan 8.270 nan 0.000 0.426 30 G N 0.841 109.642 108.800 0.002 0.000 2.422 30 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 30 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 30 G C 1.385 176.285 174.900 -0.000 0.000 1.146 30 G CA 1.071 46.171 45.100 0.001 0.000 0.769 30 G HN 0.232 nan 8.290 nan 0.000 0.547 31 Q N 0.868 120.668 119.800 -0.000 0.000 2.020 31 Q HA 0.111 4.450 4.340 -0.002 0.000 0.202 31 Q C 2.712 178.711 176.000 -0.003 0.000 0.982 31 Q CA 2.165 57.967 55.803 -0.002 0.000 0.838 31 Q CB -0.759 27.978 28.738 -0.002 0.000 0.899 31 Q HN 0.337 nan 8.270 nan 0.000 0.423 32 A N 0.552 123.370 122.820 -0.003 0.000 1.865 32 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 32 A C 2.348 179.930 177.584 -0.004 0.000 1.191 32 A CA 2.319 54.352 52.037 -0.005 0.000 0.623 32 A CB -1.443 17.554 19.000 -0.005 0.000 0.826 32 A HN 0.574 nan 8.150 nan 0.000 0.444 33 A N -0.653 122.166 122.820 -0.001 0.000 1.933 33 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 33 A C 2.410 179.993 177.584 -0.001 0.000 1.175 33 A CA 2.006 54.043 52.037 -0.001 0.000 0.628 33 A CB -1.398 17.602 19.000 0.001 0.000 0.814 33 A HN 0.769 nan 8.150 nan 0.000 0.444 34 G N -1.096 107.703 108.800 -0.002 0.000 2.421 34 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 34 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 34 G C 1.608 176.506 174.900 -0.003 0.000 1.171 34 G CA 1.285 46.384 45.100 -0.002 0.000 0.775 34 G HN 0.503 nan 8.290 nan 0.000 0.543 35 Q N 0.599 120.397 119.800 -0.004 0.000 2.002 35 Q HA 0.004 4.343 4.340 -0.002 0.000 0.204 35 Q C 2.873 178.870 176.000 -0.005 0.000 0.988 35 Q CA 2.037 57.837 55.803 -0.005 0.000 0.843 35 Q CB -0.838 27.896 28.738 -0.007 0.000 0.908 35 Q HN 0.390 nan 8.270 nan 0.000 0.420 36 A N -0.197 122.620 122.820 -0.005 0.000 1.882 36 A HA -0.306 4.012 4.320 -0.002 0.000 0.220 36 A C 2.217 179.799 177.584 -0.003 0.000 1.253 36 A CA 3.269 55.303 52.037 -0.004 0.000 0.664 36 A CB -1.713 17.285 19.000 -0.003 0.000 0.838 36 A HN 0.506 nan 8.150 nan 0.000 0.460 37 V N -1.852 118.061 119.914 -0.002 0.000 2.407 37 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 37 V C 2.259 178.352 176.094 -0.002 0.000 1.055 37 V CA 2.601 64.900 62.300 -0.002 0.000 1.049 37 V CB -1.135 30.688 31.823 -0.001 0.000 0.662 37 V HN 0.710 nan 8.190 nan 0.000 0.455 38 E N 1.543 121.742 120.200 -0.002 0.000 2.110 38 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 38 E C 2.208 178.807 176.600 -0.003 0.000 0.988 38 E CA 1.444 57.843 56.400 -0.002 0.000 0.804 38 E CB -0.556 29.143 29.700 -0.003 0.000 0.745 38 E HN 0.661 nan 8.360 nan 0.000 0.458 39 G N 1.449 110.247 108.800 -0.003 0.000 2.404 39 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.215 39 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.215 39 G C 1.616 176.514 174.900 -0.003 0.000 1.174 39 G CA 0.725 45.822 45.100 -0.004 0.000 0.780 39 G HN 0.244 nan 8.290 nan 0.000 0.537 40 I N 1.469 122.037 120.570 -0.003 0.000 2.248 40 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 40 I C 3.272 179.389 176.117 -0.002 0.000 1.107 40 I CA 1.018 62.316 61.300 -0.002 0.000 1.373 40 I CB -0.242 37.757 38.000 -0.001 0.000 1.055 40 I HN 0.269 nan 8.210 nan 0.000 0.418 41 A N 0.832 123.651 122.820 -0.002 0.000 1.858 41 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 41 A C 2.465 180.048 177.584 -0.001 0.000 1.190 41 A CA 1.718 53.755 52.037 -0.001 0.000 0.617 41 A CB -0.656 18.343 19.000 -0.001 0.000 0.827 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 R N -1.459 119.040 120.500 -0.002 0.000 2.120 42 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 42 R C 0.432 176.731 176.300 -0.002 0.000 1.123 42 R CA 1.726 57.825 56.100 -0.002 0.000 0.975 42 R CB 0.016 30.315 30.300 -0.002 0.000 0.866 42 R HN 0.418 nan 8.270 nan 0.000 0.446 43 Q N -0.906 118.893 119.800 -0.002 0.000 3.557 43 Q HA 0.251 4.589 4.340 -0.002 0.000 0.264 43 Q C -2.311 173.688 176.000 -0.002 0.000 0.850 43 Q CA -1.720 54.082 55.803 -0.002 0.000 0.833 43 Q CB 1.755 30.491 28.738 -0.003 0.000 1.505 43 Q HN 0.027 nan 8.270 nan 0.000 0.402 44 P HA -0.171 nan 4.420 nan 0.000 0.217 44 P C 0.517 177.817 177.300 -0.001 0.000 1.148 44 P CA 1.125 64.224 63.100 -0.001 0.000 0.828 44 P CB 0.415 32.115 31.700 -0.001 0.000 0.783 45 E N -0.963 119.237 120.200 -0.001 0.000 2.409 45 E HA -0.060 4.289 4.350 -0.002 0.000 0.198 45 E C 1.438 178.038 176.600 -0.001 0.000 1.024 45 E CA 0.555 56.955 56.400 -0.001 0.000 0.861 45 E CB -0.215 29.485 29.700 -0.001 0.000 0.788 45 E HN 0.172 nan 8.360 nan 0.000 0.521 46 A N 0.640 123.459 122.820 -0.001 0.000 2.308 46 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 46 A C 1.719 179.302 177.584 -0.001 0.000 1.216 46 A CA -0.151 51.885 52.037 -0.002 0.000 0.864 46 A CB 0.044 19.042 19.000 -0.003 0.000 0.902 46 A HN 0.131 nan 8.150 nan 0.000 0.499 47 E N 0.857 121.057 120.200 -0.001 0.000 2.086 47 E HA -0.242 4.107 4.350 -0.002 0.000 0.200 47 E C 1.937 178.537 176.600 0.000 0.000 1.012 47 E CA 1.871 58.271 56.400 -0.000 0.000 0.812 47 E CB -0.402 29.298 29.700 0.000 0.000 0.743 47 E HN 0.499 nan 8.360 nan 0.000 0.453 48 G N 0.802 109.603 108.800 0.001 0.000 2.422 48 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 48 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 48 G C 1.641 176.542 174.900 0.001 0.000 1.140 48 G CA 0.779 45.879 45.100 0.001 0.000 0.775 48 G HN 0.239 nan 8.290 nan 0.000 0.545 49 K N -0.130 120.269 120.400 -0.000 0.000 2.062 49 K HA 0.121 4.440 4.320 -0.002 0.000 0.205 49 K C 2.383 178.981 176.600 -0.003 0.000 1.051 49 K CA 0.577 56.864 56.287 -0.001 0.000 0.941 49 K CB -0.155 32.343 32.500 -0.002 0.000 0.719 49 K HN 0.306 nan 8.250 nan 0.000 0.440 50 I N 0.942 121.511 120.570 -0.003 0.000 2.072 50 I HA -0.297 3.872 4.170 -0.002 0.000 0.235 50 I C 2.748 178.864 176.117 -0.002 0.000 1.058 50 I CA 1.223 62.521 61.300 -0.004 0.000 1.320 50 I CB -0.319 37.679 38.000 -0.003 0.000 1.047 50 I HN 0.137 nan 8.210 nan 0.000 0.397 51 R N 0.963 121.463 120.500 -0.000 0.000 2.119 51 R HA -0.210 4.129 4.340 -0.002 0.000 0.246 51 R C 2.216 178.518 176.300 0.004 0.000 1.146 51 R CA 2.009 58.110 56.100 0.002 0.000 0.962 51 R CB -0.649 29.653 30.300 0.003 0.000 0.863 51 R HN 0.524 nan 8.270 nan 0.000 0.442 52 G N -0.868 107.934 108.800 0.004 0.000 2.434 52 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.214 52 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.214 52 G C 1.350 176.254 174.900 0.007 0.000 1.202 52 G CA 1.198 46.303 45.100 0.007 0.000 0.788 52 G HN 0.348 nan 8.290 nan 0.000 0.539 53 T N 1.154 115.707 114.554 -0.000 0.000 2.737 53 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 53 T C 2.260 176.956 174.700 -0.008 0.000 1.040 53 T CA 1.382 63.477 62.100 -0.008 0.000 1.142 53 T CB -0.263 68.595 68.868 -0.016 0.000 0.861 53 T HN 0.164 nan 8.240 nan 0.000 0.456 54 L N 1.065 122.286 121.223 -0.003 0.000 1.994 54 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 54 L C 2.179 179.056 176.870 0.011 0.000 1.071 54 L CA 1.578 56.418 54.840 -0.001 0.000 0.745 54 L CB -0.932 41.128 42.059 0.000 0.000 0.892 54 L HN 0.216 nan 8.230 nan 0.000 0.431 55 L N -0.865 120.368 121.223 0.016 0.000 2.013 55 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 55 L C 2.638 179.536 176.870 0.047 0.000 1.073 55 L CA 2.282 57.138 54.840 0.026 0.000 0.753 55 L CB -0.560 41.512 42.059 0.023 0.000 0.890 55 L HN 0.498 nan 8.230 nan 0.000 0.432 56 L N -0.083 121.169 121.223 0.049 0.000 1.963 56 L HA -0.292 4.047 4.340 -0.002 0.000 0.220 56 L C 2.635 179.580 176.870 0.125 0.000 1.076 56 L CA 2.567 57.459 54.840 0.087 0.000 0.772 56 L CB -0.712 41.374 42.059 0.045 0.000 0.892 56 L HN 0.228 nan 8.230 nan 0.000 0.435 57 S N -0.349 115.372 115.700 0.035 0.000 2.370 57 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 57 S C 1.995 176.654 174.600 0.098 0.000 1.033 57 S CA 1.723 59.933 58.200 0.016 0.000 1.011 57 S CB -0.679 62.498 63.200 -0.038 0.000 0.852 57 S HN 0.460 nan 8.310 nan 0.000 0.457 58 L N 1.167 122.430 121.223 0.067 0.000 2.043 58 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 58 L C 2.872 179.785 176.870 0.073 0.000 1.075 58 L CA 1.315 56.188 54.840 0.056 0.000 0.752 58 L CB -0.881 41.198 42.059 0.032 0.000 0.891 58 L HN 0.377 nan 8.230 nan 0.000 0.432 59 A N 0.061 122.941 122.820 0.100 0.000 1.859 59 A HA -0.279 4.040 4.320 -0.002 0.000 0.217 59 A C 2.073 179.699 177.584 0.070 0.000 1.198 59 A CA 1.846 53.926 52.037 0.071 0.000 0.629 59 A CB -1.127 17.923 19.000 0.083 0.000 0.830 59 A HN 0.304 nan 8.150 nan 0.000 0.446 60 F N -0.206 119.729 119.950 -0.025 0.000 2.085 60 F HA -0.324 4.202 4.527 -0.001 0.000 0.299 60 F C 2.735 178.503 175.800 -0.053 0.000 1.096 60 F CA 2.237 60.223 58.000 -0.024 0.000 1.227 60 F CB -0.308 38.691 39.000 -0.003 0.000 0.983 60 F HN 0.176 nan 8.300 nan 0.000 0.482 61 M N -1.020 118.665 119.600 0.142 0.000 2.132 61 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 61 M C 2.085 178.360 176.300 -0.042 0.000 1.065 61 M CA 1.620 56.947 55.300 0.045 0.000 1.122 61 M CB -0.597 32.028 32.600 0.042 0.000 1.365 61 M HN 0.025 nan 8.290 nan 0.000 0.411 62 E N 1.144 121.316 120.200 -0.046 0.000 2.085 62 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 62 E C 1.924 178.411 176.600 -0.189 0.000 0.994 62 E CA 1.875 58.223 56.400 -0.086 0.000 0.801 62 E CB -0.139 29.527 29.700 -0.056 0.000 0.743 62 E HN 0.413 nan 8.360 nan 0.000 0.453 63 A N 0.644 123.306 122.820 -0.263 0.000 1.908 63 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 63 A C 2.261 179.261 177.584 -0.974 0.000 1.181 63 A CA 1.586 53.294 52.037 -0.547 0.000 0.627 63 A CB -0.865 17.851 19.000 -0.474 0.000 0.818 63 A HN 0.365 nan 8.150 nan 0.000 0.445 64 L N -0.750 120.140 121.223 -0.555 0.000 2.129 64 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 64 L C 2.603 179.322 176.870 -0.252 0.000 1.087 64 L CA 1.889 56.521 54.840 -0.347 0.000 0.757 64 L CB -0.959 41.057 42.059 -0.072 0.000 0.896 64 L HN 0.392 nan 8.230 nan 0.000 0.434 65 T N -0.555 113.866 114.554 -0.221 0.000 2.976 65 T HA 0.068 4.416 4.350 -0.002 0.000 0.257 65 T C 1.916 176.546 174.700 -0.117 0.000 1.051 65 T CA 0.478 62.509 62.100 -0.114 0.000 1.141 65 T CB 0.025 68.850 68.868 -0.072 0.000 0.881 65 T HN 0.163 nan 8.240 nan 0.000 0.461 66 I N 0.832 121.278 120.570 -0.206 0.000 2.530 66 I HA -0.207 3.962 4.170 -0.002 0.000 0.257 66 I C 1.916 178.030 176.117 -0.004 0.000 1.179 66 I CA 1.246 62.470 61.300 -0.126 0.000 1.440 66 I CB -0.314 37.593 38.000 -0.155 0.000 1.087 66 I HN 0.250 nan 8.210 nan 0.000 0.440 67 Y N 0.570 120.866 120.300 -0.007 0.000 2.200 67 Y HA -0.078 4.471 4.550 -0.002 0.000 0.290 67 Y C 2.637 178.536 175.900 -0.002 0.000 1.137 67 Y CA 0.774 58.871 58.100 -0.006 0.000 1.163 67 Y CB -1.605 36.851 38.460 -0.007 0.000 0.988 67 Y HN 0.104 nan 8.280 nan 0.000 0.518 68 G N 0.002 108.888 108.800 0.144 0.000 2.418 68 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 68 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 68 G C 1.746 176.677 174.900 0.051 0.000 1.158 68 G CA 0.969 46.115 45.100 0.078 0.000 0.771 68 G HN 0.333 nan 8.290 nan 0.000 0.545 69 L N 0.860 122.107 121.223 0.040 0.000 1.994 69 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 69 L C 2.938 179.834 176.870 0.044 0.000 1.071 69 L CA 1.461 56.319 54.840 0.030 0.000 0.745 69 L CB -0.841 41.229 42.059 0.019 0.000 0.892 69 L HN 0.088 nan 8.230 nan 0.000 0.431 70 V N -0.947 119.009 119.914 0.069 0.000 2.231 70 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 70 V C 2.575 178.699 176.094 0.051 0.000 1.054 70 V CA 1.928 64.271 62.300 0.072 0.000 1.015 70 V CB -0.563 31.320 31.823 0.100 0.000 0.638 70 V HN 0.364 nan 8.190 nan 0.000 0.444 71 V N 0.050 119.995 119.914 0.052 0.000 2.252 71 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 71 V C 2.708 178.809 176.094 0.011 0.000 1.056 71 V CA 2.381 64.700 62.300 0.032 0.000 1.022 71 V CB -1.301 30.545 31.823 0.037 0.000 0.641 71 V HN 0.616 nan 8.190 nan 0.000 0.445 72 A N -0.395 122.427 122.820 0.003 0.000 1.903 72 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 72 A C 2.202 179.741 177.584 -0.076 0.000 1.191 72 A CA 2.379 54.396 52.037 -0.033 0.000 0.638 72 A CB -0.684 18.298 19.000 -0.030 0.000 0.823 72 A HN 0.531 nan 8.150 nan 0.000 0.451 73 L N -0.889 120.313 121.223 -0.036 0.000 2.141 73 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 73 L C 2.541 179.407 176.870 -0.007 0.000 1.094 73 L CA 0.950 55.774 54.840 -0.028 0.000 0.763 73 L CB -0.617 41.505 42.059 0.105 0.000 0.908 73 L HN 0.283 nan 8.230 nan 0.000 0.437 74 V N 0.234 120.155 119.914 0.011 0.000 2.244 74 V HA -0.274 3.845 4.120 -0.002 0.000 0.244 74 V C 2.408 178.491 176.094 -0.018 0.000 1.042 74 V CA 1.454 63.763 62.300 0.015 0.000 1.006 74 V CB -0.303 31.527 31.823 0.011 0.000 0.641 74 V HN 0.338 nan 8.190 nan 0.000 0.446 75 L N -0.902 120.304 121.223 -0.028 0.000 2.357 75 L HA -0.230 4.109 4.340 -0.002 0.000 0.220 75 L C 2.135 178.957 176.870 -0.080 0.000 1.123 75 L CA 1.117 55.941 54.840 -0.027 0.000 0.782 75 L CB -0.326 41.723 42.059 -0.016 0.000 0.910 75 L HN 0.351 nan 8.230 nan 0.000 0.442 76 L N -2.698 118.416 121.223 -0.181 0.000 2.433 76 L HA 0.089 4.428 4.340 -0.002 0.000 0.200 76 L C 1.595 178.295 176.870 -0.283 0.000 1.059 76 L CA 1.349 55.977 54.840 -0.353 0.000 0.835 76 L CB -0.247 41.400 42.059 -0.688 0.000 1.076 76 L HN -0.015 nan 8.230 nan 0.000 0.481 77 F N -1.169 118.782 119.950 0.001 0.000 2.717 77 F HA 0.438 4.964 4.527 -0.001 0.000 0.297 77 F C 1.411 177.203 175.800 -0.013 0.000 1.113 77 F CA 0.081 58.079 58.000 -0.004 0.000 1.319 77 F CB -0.289 38.709 39.000 -0.003 0.000 1.097 77 F HN -0.010 nan 8.300 nan 0.000 0.595 78 A N -0.059 122.840 122.820 0.132 0.000 2.674 78 A HA 0.220 4.539 4.320 -0.002 0.000 0.286 78 A C -0.017 177.560 177.584 -0.011 0.000 0.980 78 A CA -0.466 51.603 52.037 0.054 0.000 1.028 78 A CB -0.993 18.033 19.000 0.043 0.000 1.199 78 A HN 0.178 nan 8.150 nan 0.000 0.499 79 N N 1.993 120.688 118.700 -0.008 0.000 2.434 79 N HA 0.120 4.859 4.740 -0.002 0.000 0.268 79 N C -0.965 174.467 175.510 -0.130 0.000 1.256 79 N CA -0.860 52.165 53.050 -0.041 0.000 0.914 79 N CB 1.012 39.504 38.487 0.008 0.000 1.088 79 N HN 0.205 nan 8.380 nan 0.000 0.478 80 P HA -0.059 nan 4.420 nan 0.000 0.233 80 P C -0.149 176.699 177.300 -0.753 0.000 1.167 80 P CA 1.137 63.867 63.100 -0.616 0.000 0.770 80 P CB 0.134 31.256 31.700 -0.962 0.000 0.837 81 F N -0.857 119.095 119.950 0.003 0.000 2.640 81 F HA 0.122 4.648 4.527 -0.001 0.000 0.285 81 F C 1.355 177.156 175.800 0.002 0.000 1.031 81 F CA -0.200 57.801 58.000 0.002 0.000 1.240 81 F CB 0.219 39.218 39.000 -0.001 0.000 1.011 81 F HN -0.296 nan 8.300 nan 0.000 0.656 82 V N 0.000 120.011 119.914 0.162 0.000 0.000 82 V HA 0.000 4.119 4.120 -0.002 0.000 0.000 82 V CA 0.000 62.359 62.300 0.098 0.000 0.000 82 V CB 0.000 31.881 31.823 0.096 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000