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 2xqt_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM XALTIYGLVV 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 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.704 29.700 0.006 0.000 0.812 3 S N 2.065 117.765 115.700 0.000 0.000 2.561 3 S HA 0.742 5.212 4.470 0.000 0.000 0.303 3 S C -1.251 173.349 174.600 -0.000 0.000 1.110 3 S CA -0.179 58.020 58.200 -0.001 0.000 1.034 3 S CB 0.591 63.789 63.200 -0.003 0.000 1.010 3 S HN 0.671 nan 8.310 nan 0.000 0.482 4 N N 3.052 121.752 118.700 0.000 0.000 3.277 4 N HA 0.290 5.030 4.740 0.000 0.000 0.278 4 N C 0.305 175.813 175.510 -0.004 0.000 1.544 4 N CA -0.980 52.069 53.050 -0.002 0.000 0.869 4 N CB -0.087 38.400 38.487 -0.000 0.000 1.584 4 N HN 0.393 nan 8.380 nan 0.000 0.564 5 L N -0.497 120.720 121.223 -0.010 0.000 2.083 5 L HA -0.117 4.223 4.340 0.000 0.000 0.209 5 L C 1.165 178.029 176.870 -0.010 0.000 1.083 5 L CA 1.916 56.748 54.840 -0.013 0.000 0.752 5 L CB -0.478 41.568 42.059 -0.023 0.000 0.899 5 L HN 0.770 nan 8.230 nan 0.000 0.433 6 T N -1.355 113.195 114.554 -0.006 0.000 2.851 6 T HA -0.123 4.227 4.350 0.000 0.000 0.262 6 T C 1.801 176.519 174.700 0.031 0.000 1.043 6 T CA 1.625 63.730 62.100 0.009 0.000 1.140 6 T CB -0.261 68.613 68.868 0.010 0.000 0.872 6 T HN 0.581 nan 8.240 nan 0.000 0.446 7 T N 1.260 115.827 114.554 0.022 0.000 2.746 7 T HA 0.018 4.368 4.350 0.000 0.000 0.267 7 T C 2.283 176.985 174.700 0.003 0.000 1.039 7 T CA 1.080 63.188 62.100 0.013 0.000 1.142 7 T CB -0.593 68.278 68.868 0.005 0.000 0.866 7 T HN 0.312 nan 8.240 nan 0.000 0.444 8 A N 1.919 124.739 122.820 0.001 0.000 1.898 8 A HA 0.385 4.705 4.320 0.000 0.000 0.216 8 A C 2.809 180.394 177.584 0.001 0.000 1.181 8 A CA 1.741 53.777 52.037 -0.002 0.000 0.620 8 A CB -1.344 17.653 19.000 -0.004 0.000 0.819 8 A HN 0.738 nan 8.150 nan 0.000 0.442 9 A N -0.661 122.162 122.820 0.005 0.000 1.969 9 A HA -0.020 4.300 4.320 0.000 0.000 0.218 9 A C 2.402 179.996 177.584 0.017 0.000 1.169 9 A CA 1.913 53.955 52.037 0.009 0.000 0.635 9 A CB -0.700 18.304 19.000 0.007 0.000 0.810 9 A HN 0.435 nan 8.150 nan 0.000 0.445 10 S N -0.369 115.344 115.700 0.022 0.000 2.368 10 S HA -0.137 4.333 4.470 0.000 0.000 0.224 10 S C 2.044 176.643 174.600 -0.002 0.000 1.029 10 S CA 1.589 59.802 58.200 0.022 0.000 0.988 10 S CB -0.606 62.611 63.200 0.027 0.000 0.838 10 S HN 0.816 nan 8.310 nan 0.000 0.462 11 V N 0.150 120.057 119.914 -0.012 0.000 2.453 11 V HA -0.028 4.092 4.120 0.000 0.000 0.247 11 V C 1.981 178.068 176.094 -0.011 0.000 1.048 11 V CA 0.999 63.285 62.300 -0.023 0.000 1.049 11 V CB -0.809 30.998 31.823 -0.028 0.000 0.672 11 V HN 0.300 nan 8.190 nan 0.000 0.457 12 I N 1.660 122.228 120.570 -0.004 0.000 2.179 12 I HA -0.165 4.005 4.170 0.000 0.000 0.242 12 I C 2.997 179.118 176.117 0.006 0.000 1.088 12 I CA 2.014 63.314 61.300 0.001 0.000 1.357 12 I CB -1.670 36.331 38.000 0.002 0.000 1.051 12 I HN 0.412 nan 8.210 nan 0.000 0.409 13 A N 0.996 123.823 122.820 0.011 0.000 1.883 13 A HA -0.206 4.114 4.320 0.000 0.000 0.217 13 A C 2.599 180.193 177.584 0.016 0.000 1.186 13 A CA 2.373 54.421 52.037 0.018 0.000 0.624 13 A CB -0.914 18.103 19.000 0.028 0.000 0.822 13 A HN 0.434 nan 8.150 nan 0.000 0.444 14 A N -0.182 122.643 122.820 0.008 0.000 1.892 14 A HA 0.065 4.385 4.320 0.000 0.000 0.218 14 A C 2.548 180.138 177.584 0.011 0.000 1.188 14 A CA 2.551 54.592 52.037 0.006 0.000 0.631 14 A CB -1.155 17.836 19.000 -0.015 0.000 0.822 14 A HN 1.185 nan 8.150 nan 0.000 0.447 15 A N -0.471 122.353 122.820 0.006 0.000 1.902 15 A HA -0.020 4.301 4.320 0.000 0.000 0.217 15 A C 2.183 179.775 177.584 0.013 0.000 1.181 15 A CA 1.504 53.547 52.037 0.009 0.000 0.623 15 A CB -0.585 18.418 19.000 0.005 0.000 0.818 15 A HN 0.487 nan 8.150 nan 0.000 0.443 16 L N -0.893 120.338 121.223 0.014 0.000 2.056 16 L HA -0.166 4.174 4.340 0.000 0.000 0.207 16 L C 3.119 180.002 176.870 0.023 0.000 1.078 16 L CA 0.927 55.777 54.840 0.017 0.000 0.749 16 L CB -0.693 41.377 42.059 0.017 0.000 0.901 16 L HN 0.442 nan 8.230 nan 0.000 0.433 17 A N 0.473 123.309 122.820 0.027 0.000 1.865 17 A HA -0.203 4.117 4.320 0.000 0.000 0.217 17 A C 2.279 179.884 177.584 0.035 0.000 1.191 17 A CA 2.496 54.555 52.037 0.036 0.000 0.623 17 A CB -0.971 18.054 19.000 0.041 0.000 0.826 17 A HN 0.326 nan 8.150 nan 0.000 0.444 18 V N -2.399 117.533 119.914 0.029 0.000 2.788 18 V HA 0.187 4.307 4.120 0.000 0.000 0.251 18 V C 2.249 178.355 176.094 0.019 0.000 1.068 18 V CA 1.505 63.819 62.300 0.025 0.000 1.090 18 V CB -1.357 30.481 31.823 0.024 0.000 0.710 18 V HN 0.418 nan 8.190 nan 0.000 0.467 19 G N 0.921 109.732 108.800 0.018 0.000 2.454 19 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 19 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 19 G C 1.535 176.444 174.900 0.015 0.000 1.217 19 G CA 1.129 46.237 45.100 0.014 0.000 0.799 19 G HN 0.485 nan 8.290 nan 0.000 0.538 20 I N 1.502 122.083 120.570 0.017 0.000 2.286 20 I HA -0.086 4.084 4.170 0.000 0.000 0.248 20 I C 2.918 179.047 176.117 0.021 0.000 1.115 20 I CA 0.922 62.233 61.300 0.019 0.000 1.392 20 I CB -0.351 37.662 38.000 0.021 0.000 1.065 20 I HN 0.264 nan 8.210 nan 0.000 0.418 21 G N 0.082 108.897 108.800 0.025 0.000 2.625 21 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 21 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 21 G C 1.609 176.518 174.900 0.016 0.000 1.132 21 G CA 0.928 46.045 45.100 0.028 0.000 0.782 21 G HN 0.527 nan 8.290 nan 0.000 0.538 22 S N -0.534 115.173 115.700 0.012 0.000 2.517 22 S HA 0.201 4.671 4.470 0.000 0.000 0.214 22 S C 2.061 176.665 174.600 0.007 0.000 0.991 22 S CA -0.212 57.992 58.200 0.005 0.000 0.906 22 S CB -0.061 63.141 63.200 0.004 0.000 0.789 22 S HN 0.285 nan 8.310 nan 0.000 0.513 23 I N 2.267 122.844 120.570 0.011 0.000 2.142 23 I HA -0.032 4.138 4.170 0.000 0.000 0.240 23 I C 2.870 178.994 176.117 0.011 0.000 1.078 23 I CA 1.463 62.770 61.300 0.010 0.000 1.343 23 I CB -0.933 37.074 38.000 0.012 0.000 1.046 23 I HN 0.484 nan 8.210 nan 0.000 0.405 24 G N 1.207 110.015 108.800 0.014 0.000 2.404 24 G HA2 -0.101 3.859 3.960 0.000 0.000 0.214 24 G HA3 -0.101 3.859 3.960 0.000 0.000 0.214 24 G C -0.598 174.310 174.900 0.013 0.000 1.189 24 G CA 0.559 45.668 45.100 0.015 0.000 0.789 24 G HN 0.285 nan 8.290 nan 0.000 0.533 25 P HA -0.040 nan 4.420 nan 0.000 0.216 25 P C 2.131 179.434 177.300 0.005 0.000 1.150 25 P CA 1.748 64.852 63.100 0.007 0.000 0.837 25 P CB -0.390 31.307 31.700 -0.005 0.000 0.786 26 G N -0.294 108.508 108.800 0.003 0.000 2.421 26 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 26 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 26 G C 1.520 176.423 174.900 0.004 0.000 1.171 26 G CA 0.512 45.614 45.100 0.003 0.000 0.775 26 G HN 0.216 nan 8.290 nan 0.000 0.543 27 L N 0.763 121.989 121.223 0.005 0.000 2.046 27 L HA 0.019 4.359 4.340 0.000 0.000 0.208 27 L C 3.178 180.051 176.870 0.005 0.000 1.077 27 L CA 1.087 55.930 54.840 0.005 0.000 0.747 27 L CB -0.610 41.452 42.059 0.006 0.000 0.896 27 L HN 0.327 nan 8.230 nan 0.000 0.432 28 G N -1.121 107.683 108.800 0.007 0.000 2.418 28 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 28 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 28 G C 1.482 176.386 174.900 0.007 0.000 1.158 28 G CA 0.293 45.397 45.100 0.007 0.000 0.771 28 G HN 0.373 nan 8.290 nan 0.000 0.545 29 Q N 0.074 119.878 119.800 0.008 0.000 2.096 29 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 29 Q C 2.858 178.861 176.000 0.005 0.000 0.982 29 Q CA 1.172 56.980 55.803 0.008 0.000 0.850 29 Q CB -0.436 28.305 28.738 0.006 0.000 0.901 29 Q HN 0.466 nan 8.270 nan 0.000 0.422 30 G N 0.882 109.684 108.800 0.004 0.000 2.418 30 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 30 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 30 G C 1.373 176.275 174.900 0.002 0.000 1.158 30 G CA 1.128 46.229 45.100 0.003 0.000 0.771 30 G HN 0.265 nan 8.290 nan 0.000 0.545 31 Q N 0.821 120.622 119.800 0.002 0.000 2.079 31 Q HA 0.146 4.486 4.340 0.000 0.000 0.200 31 Q C 2.605 178.605 176.000 -0.001 0.000 0.974 31 Q CA 2.093 57.896 55.803 0.000 0.000 0.840 31 Q CB -0.629 28.109 28.738 -0.000 0.000 0.898 31 Q HN 0.351 nan 8.270 nan 0.000 0.430 32 A N 0.314 123.134 122.820 0.000 0.000 1.873 32 A HA 0.075 4.395 4.320 0.000 0.000 0.215 32 A C 2.307 179.891 177.584 0.001 0.000 1.186 32 A CA 1.693 53.729 52.037 -0.001 0.000 0.616 32 A CB -1.178 17.823 19.000 0.001 0.000 0.823 32 A HN 0.536 nan 8.150 nan 0.000 0.442 33 A N -0.451 122.370 122.820 0.002 0.000 1.930 33 A HA 0.155 4.475 4.320 0.000 0.000 0.217 33 A C 2.362 179.947 177.584 0.001 0.000 1.175 33 A CA 1.821 53.860 52.037 0.003 0.000 0.627 33 A CB -1.286 17.716 19.000 0.003 0.000 0.815 33 A HN 0.692 nan 8.150 nan 0.000 0.443 34 G N -1.082 107.719 108.800 0.001 0.000 2.418 34 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 34 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 34 G C 1.550 176.449 174.900 -0.001 0.000 1.158 34 G CA 0.902 46.002 45.100 0.000 0.000 0.771 34 G HN 0.476 nan 8.290 nan 0.000 0.545 35 Q N 0.399 120.198 119.800 -0.001 0.000 2.167 35 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 35 Q C 2.942 178.940 176.000 -0.002 0.000 0.970 35 Q CA 1.224 57.025 55.803 -0.002 0.000 0.855 35 Q CB -0.454 28.281 28.738 -0.004 0.000 0.911 35 Q HN 0.467 nan 8.270 nan 0.000 0.438 36 A N 0.349 123.169 122.820 -0.001 0.000 1.873 36 A HA -0.105 4.216 4.320 0.000 0.000 0.215 36 A C 2.409 179.993 177.584 -0.000 0.000 1.186 36 A CA 1.350 53.387 52.037 -0.001 0.000 0.616 36 A CB -0.728 18.273 19.000 0.001 0.000 0.823 36 A HN 0.198 nan 8.150 nan 0.000 0.442 37 V N 0.104 120.018 119.914 0.000 0.000 2.427 37 V HA -0.234 3.886 4.120 0.000 0.000 0.248 37 V C 2.545 178.639 176.094 -0.000 0.000 1.051 37 V CA 2.354 64.654 62.300 0.000 0.000 1.048 37 V CB -0.439 31.384 31.823 0.001 0.000 0.666 37 V HN 0.815 nan 8.190 nan 0.000 0.456 38 E N -0.064 120.135 120.200 -0.001 0.000 2.110 38 E HA -0.172 4.178 4.350 0.000 0.000 0.193 38 E C 2.193 178.792 176.600 -0.001 0.000 0.988 38 E CA 1.394 57.794 56.400 -0.001 0.000 0.804 38 E CB -0.431 29.269 29.700 -0.001 0.000 0.745 38 E HN 0.583 nan 8.360 nan 0.000 0.458 39 G N 1.077 109.876 108.800 -0.001 0.000 2.408 39 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 39 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 39 G C 1.579 176.479 174.900 -0.001 0.000 1.150 39 G CA 0.748 45.847 45.100 -0.002 0.000 0.776 39 G HN 0.249 nan 8.290 nan 0.000 0.542 40 I N 1.374 121.944 120.570 -0.000 0.000 2.226 40 I HA -0.174 3.996 4.170 0.000 0.000 0.245 40 I C 3.286 179.403 176.117 -0.000 0.000 1.100 40 I CA 0.957 62.257 61.300 -0.000 0.000 1.374 40 I CB -0.166 37.834 38.000 0.000 0.000 1.057 40 I HN 0.239 nan 8.210 nan 0.000 0.413 41 A N 0.945 123.765 122.820 -0.000 0.000 1.908 41 A HA -0.282 4.038 4.320 0.000 0.000 0.218 41 A C 2.353 179.937 177.584 -0.000 0.000 1.181 41 A CA 2.224 54.261 52.037 -0.000 0.000 0.627 41 A CB -0.640 18.359 19.000 -0.000 0.000 0.818 41 A HN 0.425 nan 8.150 nan 0.000 0.445 42 R N -1.361 119.138 120.500 -0.001 0.000 2.090 42 R HA -0.053 4.287 4.340 0.000 0.000 0.228 42 R C 0.637 176.936 176.300 -0.001 0.000 1.110 42 R CA 1.763 57.863 56.100 -0.001 0.000 0.973 42 R CB -0.012 30.287 30.300 -0.001 0.000 0.869 42 R HN 0.375 nan 8.270 nan 0.000 0.440 43 Q N -0.866 118.934 119.800 -0.001 0.000 3.761 43 Q HA 0.287 4.627 4.340 0.000 0.000 0.206 43 Q C -2.359 173.641 176.000 -0.000 0.000 0.900 43 Q CA -1.758 54.045 55.803 -0.001 0.000 0.737 43 Q CB 1.887 30.624 28.738 -0.001 0.000 1.454 43 Q HN 0.034 nan 8.270 nan 0.000 0.448 44 P HA -0.159 nan 4.420 nan 0.000 0.221 44 P C 0.548 177.848 177.300 0.000 0.000 1.145 44 P CA 1.014 64.114 63.100 0.000 0.000 0.795 44 P CB 0.466 32.166 31.700 0.000 0.000 0.775 45 E N -0.393 119.808 120.200 0.000 0.000 2.274 45 E HA -0.041 4.310 4.350 0.000 0.000 0.194 45 E C 1.578 178.178 176.600 0.000 0.000 0.996 45 E CA 0.708 57.108 56.400 0.000 0.000 0.840 45 E CB -0.413 29.287 29.700 0.000 0.000 0.772 45 E HN 0.088 nan 8.360 nan 0.000 0.491 46 A N 0.585 123.405 122.820 0.000 0.000 2.337 46 A HA 0.010 4.330 4.320 0.000 0.000 0.227 46 A C 1.689 179.273 177.584 0.001 0.000 1.259 46 A CA 0.014 52.051 52.037 0.000 0.000 0.870 46 A CB -0.216 18.784 19.000 -0.000 0.000 0.927 46 A HN 0.249 nan 8.150 nan 0.000 0.497 47 E N 0.778 120.979 120.200 0.001 0.000 2.085 47 E HA -0.194 4.156 4.350 0.000 0.000 0.194 47 E C 1.981 178.582 176.600 0.002 0.000 0.994 47 E CA 1.580 57.980 56.400 0.001 0.000 0.801 47 E CB -0.353 29.348 29.700 0.001 0.000 0.743 47 E HN 0.506 nan 8.360 nan 0.000 0.453 48 G N 1.260 110.062 108.800 0.003 0.000 2.421 48 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 48 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 48 G C 1.681 176.584 174.900 0.004 0.000 1.171 48 G CA 1.061 46.163 45.100 0.003 0.000 0.775 48 G HN 0.250 nan 8.290 nan 0.000 0.543 49 K N -0.137 120.265 120.400 0.003 0.000 2.026 49 K HA 0.044 4.364 4.320 0.000 0.000 0.208 49 K C 2.451 179.053 176.600 0.003 0.000 1.048 49 K CA 1.009 57.298 56.287 0.003 0.000 0.929 49 K CB -0.252 32.249 32.500 0.001 0.000 0.713 49 K HN 0.304 nan 8.250 nan 0.000 0.439 50 I N 0.681 121.252 120.570 0.002 0.000 2.179 50 I HA -0.284 3.886 4.170 0.000 0.000 0.242 50 I C 2.696 178.815 176.117 0.004 0.000 1.088 50 I CA 1.149 62.450 61.300 0.001 0.000 1.357 50 I CB -0.157 37.843 38.000 0.001 0.000 1.051 50 I HN 0.141 nan 8.210 nan 0.000 0.409 51 R N 0.896 121.399 120.500 0.005 0.000 2.096 51 R HA -0.139 4.201 4.340 0.000 0.000 0.235 51 R C 2.256 178.562 176.300 0.010 0.000 1.127 51 R CA 1.601 57.705 56.100 0.007 0.000 0.968 51 R CB -0.469 29.834 30.300 0.006 0.000 0.861 51 R HN 0.424 nan 8.270 nan 0.000 0.440 52 G N -0.960 107.847 108.800 0.011 0.000 2.402 52 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 52 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 52 G C 1.310 176.222 174.900 0.020 0.000 1.162 52 G CA 1.092 46.201 45.100 0.016 0.000 0.777 52 G HN 0.323 nan 8.290 nan 0.000 0.539 53 T N 1.092 115.654 114.554 0.013 0.000 2.821 53 T HA -0.002 4.348 4.350 0.000 0.000 0.267 53 T C 2.213 176.922 174.700 0.014 0.000 1.046 53 T CA 0.582 62.688 62.100 0.010 0.000 1.139 53 T CB -0.180 68.687 68.868 -0.002 0.000 0.871 53 T HN 0.092 nan 8.240 nan 0.000 0.454 54 L N 0.746 121.977 121.223 0.013 0.000 2.012 54 L HA -0.094 4.246 4.340 0.000 0.000 0.210 54 L C 2.390 179.278 176.870 0.030 0.000 1.073 54 L CA 1.588 56.438 54.840 0.016 0.000 0.748 54 L CB -0.497 41.569 42.059 0.011 0.000 0.891 54 L HN 0.277 nan 8.230 nan 0.000 0.431 55 L N -0.017 121.225 121.223 0.031 0.000 2.017 55 L HA -0.230 4.110 4.340 0.000 0.000 0.208 55 L C 2.401 179.309 176.870 0.063 0.000 1.073 55 L CA 1.746 56.607 54.840 0.036 0.000 0.745 55 L CB -0.818 41.257 42.059 0.027 0.000 0.894 55 L HN 0.277 nan 8.230 nan 0.000 0.432 56 L N -0.881 120.390 121.223 0.080 0.000 2.013 56 L HA -0.237 4.103 4.340 0.000 0.000 0.212 56 L C 2.432 179.437 176.870 0.224 0.000 1.073 56 L CA 2.362 57.291 54.840 0.149 0.000 0.753 56 L CB -0.894 41.241 42.059 0.127 0.000 0.890 56 L HN 0.340 nan 8.230 nan 0.000 0.432 57 S N -0.472 115.299 115.700 0.118 0.000 2.368 57 S HA -0.103 4.367 4.470 0.000 0.000 0.224 57 S C 1.932 176.609 174.600 0.129 0.000 1.029 57 S CA 1.521 59.778 58.200 0.095 0.000 0.988 57 S CB -0.482 62.727 63.200 0.015 0.000 0.838 57 S HN 0.464 nan 8.310 nan 0.000 0.462 58 L N 1.178 122.452 121.223 0.085 0.000 2.042 58 L HA -0.167 4.173 4.340 0.000 0.000 0.210 58 L C 2.810 179.718 176.870 0.063 0.000 1.076 58 L CA 1.273 56.148 54.840 0.057 0.000 0.749 58 L CB -0.709 41.369 42.059 0.032 0.000 0.893 58 L HN 0.341 nan 8.230 nan 0.000 0.432 59 A N -0.382 122.484 122.820 0.077 0.000 1.933 59 A HA -0.207 4.113 4.320 0.000 0.000 0.218 59 A C 2.060 179.634 177.584 -0.015 0.000 1.175 59 A CA 1.360 53.404 52.037 0.011 0.000 0.628 59 A CB -0.795 18.197 19.000 -0.013 0.000 0.814 59 A HN 0.302 nan 8.150 nan 0.000 0.444 60 F N -0.327 119.605 119.950 -0.031 0.000 2.171 60 F HA -0.056 4.471 4.527 0.000 0.000 0.300 60 F C 1.711 177.477 175.800 -0.057 0.000 1.090 60 F CA 0.875 58.856 58.000 -0.031 0.000 1.293 60 F CB -0.259 38.737 39.000 -0.008 0.000 1.013 60 F HN 0.123 nan 8.300 nan 0.000 0.486 64 L N 0.679 121.603 121.223 -0.500 0.000 2.013 64 L HA -0.177 4.163 4.340 0.000 0.000 0.212 64 L C 2.507 179.241 176.870 -0.227 0.000 1.073 64 L CA 2.142 56.790 54.840 -0.320 0.000 0.753 64 L CB -0.859 41.176 42.059 -0.039 0.000 0.890 64 L HN 0.464 nan 8.230 nan 0.000 0.432 65 T N -0.277 114.177 114.554 -0.167 0.000 2.951 65 T HA -0.015 4.335 4.350 0.000 0.000 0.268 65 T C 1.935 176.587 174.700 -0.081 0.000 1.073 65 T CA 0.840 62.893 62.100 -0.077 0.000 1.134 65 T CB -0.088 68.752 68.868 -0.048 0.000 0.884 65 T HN 0.182 nan 8.240 nan 0.000 0.479 66 I N 0.358 120.822 120.570 -0.178 0.000 2.286 66 I HA -0.174 3.996 4.170 0.000 0.000 0.248 66 I C 2.027 178.141 176.117 -0.006 0.000 1.115 66 I CA 1.180 62.408 61.300 -0.120 0.000 1.392 66 I CB -0.271 37.628 38.000 -0.169 0.000 1.065 66 I HN 0.213 nan 8.210 nan 0.000 0.418 67 Y N 0.747 121.049 120.300 0.003 0.000 2.151 67 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