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_A 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 0.000 176.611 176.600 0.019 0.000 1.382 2 E CA 0.000 56.411 56.400 0.019 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 S N 1.693 117.402 115.700 0.016 0.000 2.720 3 S HA 0.640 5.110 4.470 0.000 0.000 0.278 3 S C -1.716 172.893 174.600 0.014 0.000 1.172 3 S CA -0.218 57.990 58.200 0.015 0.000 1.019 3 S CB 0.251 63.458 63.200 0.012 0.000 1.049 3 S HN 0.706 nan 8.310 nan 0.000 0.483 4 N N 3.302 122.011 118.700 0.015 0.000 2.825 4 N HA 0.388 5.128 4.740 0.000 0.000 0.253 4 N C 0.633 176.150 175.510 0.012 0.000 1.426 4 N CA -1.089 51.968 53.050 0.012 0.000 0.851 4 N CB 0.199 38.695 38.487 0.014 0.000 1.470 4 N HN 0.362 nan 8.380 nan 0.000 0.517 5 L N -0.360 120.867 121.223 0.006 0.000 2.011 5 L HA -0.282 4.058 4.340 0.000 0.000 0.225 5 L C 1.437 178.315 176.870 0.012 0.000 1.084 5 L CA 2.513 57.355 54.840 0.004 0.000 0.791 5 L CB -0.662 41.393 42.059 -0.006 0.000 0.898 5 L HN 0.830 nan 8.230 nan 0.000 0.440 6 T N -1.471 113.093 114.554 0.017 0.000 2.833 6 T HA -0.155 4.195 4.350 0.000 0.000 0.269 6 T C 1.696 176.432 174.700 0.059 0.000 1.054 6 T CA 1.735 63.860 62.100 0.042 0.000 1.135 6 T CB -0.400 68.499 68.868 0.052 0.000 0.869 6 T HN 0.654 nan 8.240 nan 0.000 0.466 7 T N 0.415 114.995 114.554 0.044 0.000 2.904 7 T HA 0.195 4.545 4.350 0.000 0.000 0.267 7 T C 2.255 176.969 174.700 0.023 0.000 1.059 7 T CA 0.818 62.940 62.100 0.036 0.000 1.137 7 T CB -0.379 68.507 68.868 0.030 0.000 0.879 7 T HN 0.326 nan 8.240 nan 0.000 0.467 8 A N 1.871 124.703 122.820 0.019 0.000 1.872 8 A HA 0.503 4.823 4.320 0.000 0.000 0.214 8 A C 2.800 180.391 177.584 0.012 0.000 1.187 8 A CA 1.415 53.459 52.037 0.011 0.000 0.614 8 A CB -1.350 17.655 19.000 0.008 0.000 0.826 8 A HN 0.687 nan 8.150 nan 0.000 0.442 9 A N -0.522 122.308 122.820 0.018 0.000 2.024 9 A HA -0.067 4.253 4.320 0.000 0.000 0.220 9 A C 2.375 179.973 177.584 0.024 0.000 1.164 9 A CA 2.042 54.091 52.037 0.020 0.000 0.643 9 A CB -0.694 18.321 19.000 0.025 0.000 0.806 9 A HN 0.429 nan 8.150 nan 0.000 0.451 10 S N -0.658 115.060 115.700 0.029 0.000 2.387 10 S HA -0.107 4.363 4.470 0.000 0.000 0.226 10 S C 2.027 176.622 174.600 -0.009 0.000 1.026 10 S CA 1.435 59.646 58.200 0.019 0.000 0.972 10 S CB -0.462 62.754 63.200 0.026 0.000 0.814 10 S HN 0.807 nan 8.310 nan 0.000 0.477 11 V N -0.231 119.677 119.914 -0.011 0.000 2.453 11 V HA -0.004 4.116 4.120 0.000 0.000 0.247 11 V C 1.964 178.046 176.094 -0.020 0.000 1.048 11 V CA 0.962 63.247 62.300 -0.024 0.000 1.049 11 V CB -0.728 31.084 31.823 -0.020 0.000 0.672 11 V HN 0.279 nan 8.190 nan 0.000 0.457 12 I N 1.643 122.207 120.570 -0.009 0.000 2.252 12 I HA -0.077 4.093 4.170 0.000 0.000 0.245 12 I C 2.900 179.014 176.117 -0.006 0.000 1.102 12 I CA 1.731 63.027 61.300 -0.006 0.000 1.385 12 I CB -1.588 36.412 38.000 -0.000 0.000 1.064 12 I HN 0.392 nan 8.210 nan 0.000 0.414 13 A N 0.745 123.564 122.820 -0.002 0.000 1.902 13 A HA -0.152 4.168 4.320 0.000 0.000 0.217 13 A C 2.577 180.154 177.584 -0.010 0.000 1.181 13 A CA 2.030 54.068 52.037 0.001 0.000 0.623 13 A CB -0.857 18.150 19.000 0.012 0.000 0.818 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 A N -0.063 122.742 122.820 -0.025 0.000 1.892 14 A HA 0.066 4.387 4.320 0.000 0.000 0.218 14 A C 2.534 180.098 177.584 -0.034 0.000 1.188 14 A CA 2.484 54.496 52.037 -0.042 0.000 0.631 14 A CB -1.109 17.847 19.000 -0.074 0.000 0.822 14 A HN 1.113 nan 8.150 nan 0.000 0.447 15 A N -0.453 122.350 122.820 -0.028 0.000 1.898 15 A HA 0.012 4.332 4.320 0.000 0.000 0.216 15 A C 2.171 179.748 177.584 -0.011 0.000 1.181 15 A CA 1.448 53.473 52.037 -0.021 0.000 0.620 15 A CB -0.629 18.361 19.000 -0.017 0.000 0.819 15 A HN 0.475 nan 8.150 nan 0.000 0.442 16 L N -0.629 120.589 121.223 -0.007 0.000 2.083 16 L HA -0.203 4.137 4.340 0.000 0.000 0.209 16 L C 3.084 179.956 176.870 0.002 0.000 1.083 16 L CA 0.995 55.834 54.840 -0.001 0.000 0.752 16 L CB -0.665 41.395 42.059 0.002 0.000 0.899 16 L HN 0.436 nan 8.230 nan 0.000 0.433 17 A N -0.368 122.453 122.820 0.001 0.000 1.851 17 A HA -0.214 4.106 4.320 0.000 0.000 0.216 17 A C 2.434 180.022 177.584 0.008 0.000 1.195 17 A CA 2.283 54.325 52.037 0.008 0.000 0.622 17 A CB -1.046 17.957 19.000 0.004 0.000 0.831 17 A HN 0.180 nan 8.150 nan 0.000 0.444 18 V N -0.394 119.519 119.914 -0.002 0.000 2.323 18 V HA -0.039 4.081 4.120 0.000 0.000 0.244 18 V C 2.553 178.645 176.094 -0.004 0.000 1.041 18 V CA 2.303 64.600 62.300 -0.005 0.000 1.025 18 V CB -0.844 30.971 31.823 -0.014 0.000 0.656 18 V HN 0.598 nan 8.190 nan 0.000 0.451 19 G N -0.339 108.459 108.800 -0.004 0.000 2.433 19 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 19 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 19 G C 1.545 176.446 174.900 0.001 0.000 1.186 19 G CA 1.220 46.319 45.100 -0.003 0.000 0.779 19 G HN 0.510 nan 8.290 nan 0.000 0.543 20 I N 1.367 121.939 120.570 0.004 0.000 2.315 20 I HA -0.036 4.134 4.170 0.000 0.000 0.248 20 I C 2.942 179.065 176.117 0.009 0.000 1.117 20 I CA 0.867 62.171 61.300 0.007 0.000 1.404 20 I CB -0.336 37.669 38.000 0.009 0.000 1.071 20 I HN 0.235 nan 8.210 nan 0.000 0.419 21 G N 0.143 108.950 108.800 0.011 0.000 2.564 21 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 21 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 21 G C 1.642 176.546 174.900 0.005 0.000 1.124 21 G CA 1.047 46.155 45.100 0.015 0.000 0.764 21 G HN 0.532 nan 8.290 nan 0.000 0.550 22 S N -0.404 115.297 115.700 0.001 0.000 2.486 22 S HA 0.148 4.618 4.470 0.000 0.000 0.220 22 S C 2.122 176.722 174.600 0.000 0.000 1.011 22 S CA -0.005 58.193 58.200 -0.003 0.000 0.921 22 S CB -0.082 63.115 63.200 -0.005 0.000 0.785 22 S HN 0.270 nan 8.310 nan 0.000 0.517 23 I N 2.657 123.229 120.570 0.004 0.000 2.127 23 I HA -0.105 4.065 4.170 0.000 0.000 0.241 23 I C 2.866 178.987 176.117 0.006 0.000 1.075 23 I CA 1.521 62.824 61.300 0.005 0.000 1.334 23 I CB -0.956 37.047 38.000 0.006 0.000 1.040 23 I HN 0.479 nan 8.210 nan 0.000 0.405 24 G N 1.033 109.839 108.800 0.010 0.000 2.484 24 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 24 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 24 G C -0.554 174.353 174.900 0.011 0.000 1.219 24 G CA 0.743 45.850 45.100 0.013 0.000 0.791 24 G HN 0.277 nan 8.290 nan 0.000 0.550 25 P HA -0.070 nan 4.420 nan 0.000 0.216 25 P C 2.159 179.460 177.300 0.002 0.000 1.153 25 P CA 1.822 64.924 63.100 0.004 0.000 0.858 25 P CB -0.480 31.215 31.700 -0.009 0.000 0.789 26 G N -0.262 108.538 108.800 -0.000 0.000 2.476 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 26 G C 1.497 176.398 174.900 0.002 0.000 1.164 26 G CA 0.827 45.927 45.100 -0.001 0.000 0.768 26 G HN 0.227 nan 8.290 nan 0.000 0.560 27 L N 0.687 121.911 121.223 0.003 0.000 2.027 27 L HA 0.069 4.409 4.340 0.000 0.000 0.206 27 L C 3.249 180.122 176.870 0.004 0.000 1.074 27 L CA 1.042 55.884 54.840 0.004 0.000 0.745 27 L CB -0.836 41.226 42.059 0.004 0.000 0.898 27 L HN 0.310 nan 8.230 nan 0.000 0.433 28 G N -0.775 108.029 108.800 0.006 0.000 2.469 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 28 G C 1.515 176.419 174.900 0.007 0.000 1.150 28 G CA 0.643 45.747 45.100 0.008 0.000 0.763 28 G HN 0.410 nan 8.290 nan 0.000 0.561 29 Q N -0.067 119.737 119.800 0.007 0.000 2.079 29 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 29 Q C 2.921 178.924 176.000 0.004 0.000 0.974 29 Q CA 0.999 56.806 55.803 0.006 0.000 0.840 29 Q CB -0.439 28.302 28.738 0.005 0.000 0.898 29 Q HN 0.457 nan 8.270 nan 0.000 0.430 30 G N 1.095 109.897 108.800 0.002 0.000 2.446 30 G HA2 -0.374 3.587 3.960 0.000 0.000 0.217 30 G HA3 -0.374 3.587 3.960 0.000 0.000 0.217 30 G C 1.368 176.269 174.900 0.001 0.000 1.168 30 G CA 1.241 46.342 45.100 0.001 0.000 0.771 30 G HN 0.267 nan 8.290 nan 0.000 0.551 31 Q N 1.085 120.886 119.800 0.001 0.000 2.045 31 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 31 Q C 2.661 178.660 176.000 -0.001 0.000 0.991 31 Q CA 2.631 58.434 55.803 0.000 0.000 0.851 31 Q CB -0.912 27.826 28.738 0.000 0.000 0.911 31 Q HN 0.381 nan 8.270 nan 0.000 0.418 32 A N 0.372 123.192 122.820 -0.000 0.000 1.877 32 A HA -0.042 4.278 4.320 0.000 0.000 0.216 32 A C 2.345 179.929 177.584 -0.001 0.000 1.186 32 A CA 2.292 54.328 52.037 -0.002 0.000 0.620 32 A CB -1.355 17.645 19.000 0.000 0.000 0.822 32 A HN 0.616 nan 8.150 nan 0.000 0.443 33 A N -0.610 122.210 122.820 0.001 0.000 1.930 33 A HA 0.167 4.487 4.320 0.000 0.000 0.217 33 A C 2.389 179.974 177.584 0.000 0.000 1.175 33 A CA 1.809 53.847 52.037 0.001 0.000 0.627 33 A CB -1.337 17.664 19.000 0.002 0.000 0.815 33 A HN 0.739 nan 8.150 nan 0.000 0.443 34 G N -0.880 107.920 108.800 -0.000 0.000 2.440 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 34 G C 1.556 176.455 174.900 -0.001 0.000 1.154 34 G CA 0.989 46.089 45.100 -0.001 0.000 0.767 34 G HN 0.489 nan 8.290 nan 0.000 0.552 35 Q N 0.445 120.243 119.800 -0.002 0.000 2.119 35 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 35 Q C 2.993 178.991 176.000 -0.003 0.000 0.972 35 Q CA 1.355 57.156 55.803 -0.003 0.000 0.847 35 Q CB -0.601 28.134 28.738 -0.005 0.000 0.903 35 Q HN 0.465 nan 8.270 nan 0.000 0.433 36 A N 1.101 123.920 122.820 -0.002 0.000 1.877 36 A HA -0.147 4.174 4.320 0.000 0.000 0.216 36 A C 2.361 179.944 177.584 -0.001 0.000 1.186 36 A CA 2.077 54.113 52.037 -0.002 0.000 0.620 36 A CB -0.932 18.068 19.000 -0.001 0.000 0.822 36 A HN 0.297 nan 8.150 nan 0.000 0.443 37 V N -1.470 118.444 119.914 -0.001 0.000 2.427 37 V HA -0.229 3.891 4.120 0.000 0.000 0.248 37 V C 2.185 178.278 176.094 -0.001 0.000 1.051 37 V CA 2.443 64.743 62.300 -0.001 0.000 1.048 37 V CB -1.053 30.770 31.823 -0.000 0.000 0.666 37 V HN 0.696 nan 8.190 nan 0.000 0.456 38 E N 1.653 121.852 120.200 -0.001 0.000 2.058 38 E HA -0.140 4.210 4.350 0.000 0.000 0.194 38 E C 2.229 178.828 176.600 -0.002 0.000 0.997 38 E CA 1.828 58.227 56.400 -0.002 0.000 0.801 38 E CB -0.810 28.889 29.700 -0.002 0.000 0.746 38 E HN 0.624 nan 8.360 nan 0.000 0.450 39 G N 1.297 110.096 108.800 -0.002 0.000 2.440 39 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 39 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 39 G C 1.621 176.520 174.900 -0.002 0.000 1.154 39 G CA 0.994 46.092 45.100 -0.002 0.000 0.767 39 G HN 0.302 nan 8.290 nan 0.000 0.552 40 I N 1.332 121.901 120.570 -0.001 0.000 2.454 40 I HA -0.166 4.004 4.170 0.000 0.000 0.254 40 I C 3.145 179.261 176.117 -0.001 0.000 1.156 40 I CA 0.833 62.132 61.300 -0.001 0.000 1.433 40 I CB -0.064 37.936 38.000 -0.000 0.000 1.082 40 I HN 0.263 nan 8.210 nan 0.000 0.432 41 A N 0.446 123.265 122.820 -0.001 0.000 1.970 41 A HA -0.154 4.166 4.320 0.000 0.000 0.216 41 A C 2.427 180.011 177.584 -0.001 0.000 1.170 41 A CA 1.013 53.050 52.037 -0.001 0.000 0.645 41 A CB -0.427 18.572 19.000 -0.001 0.000 0.816 41 A HN 0.312 nan 8.150 nan 0.000 0.447 42 R N -1.535 118.964 120.500 -0.001 0.000 2.090 42 R HA -0.042 4.298 4.340 0.000 0.000 0.228 42 R C 0.359 176.658 176.300 -0.001 0.000 1.110 42 R CA 1.471 57.571 56.100 -0.001 0.000 0.973 42 R CB 0.068 30.367 30.300 -0.002 0.000 0.869 42 R HN 0.387 nan 8.270 nan 0.000 0.440 43 Q N -0.838 118.961 119.800 -0.001 0.000 3.484 43 Q HA 0.242 4.583 4.340 0.000 0.000 0.255 43 Q C -2.299 173.700 176.000 -0.001 0.000 0.909 43 Q CA -1.758 54.044 55.803 -0.001 0.000 0.774 43 Q CB 1.793 30.529 28.738 -0.002 0.000 1.431 43 Q HN -0.011 nan 8.270 nan 0.000 0.423 44 P HA -0.228 nan 4.420 nan 0.000 0.217 44 P C 0.561 177.860 177.300 -0.000 0.000 1.151 44 P CA 1.225 64.325 63.100 -0.000 0.000 0.849 44 P CB 0.422 32.122 31.700 -0.000 0.000 0.787 45 E N -1.021 119.179 120.200 -0.000 0.000 2.401 45 E HA -0.108 4.243 4.350 0.000 0.000 0.199 45 E C 1.505 178.105 176.600 -0.000 0.000 1.023 45 E CA 0.760 57.160 56.400 -0.000 0.000 0.859 45 E CB -0.309 29.391 29.700 -0.000 0.000 0.780 45 E HN 0.150 nan 8.360 nan 0.000 0.523 46 A N 0.323 123.143 122.820 -0.001 0.000 2.348 46 A HA 0.005 4.325 4.320 0.000 0.000 0.224 46 A C 1.731 179.315 177.584 -0.000 0.000 1.227 46 A CA -0.017 52.019 52.037 -0.001 0.000 0.885 46 A CB -0.016 18.983 19.000 -0.001 0.000 0.933 46 A HN 0.224 nan 8.150 nan 0.000 0.506 47 E N 1.211 121.411 120.200 -0.000 0.000 2.086 47 E HA -0.261 4.089 4.350 0.000 0.000 0.205 47 E C 1.964 178.565 176.600 0.001 0.000 1.027 47 E CA 2.115 58.515 56.400 0.000 0.000 0.830 47 E CB -0.738 28.962 29.700 0.001 0.000 0.751 47 E HN 0.432 nan 8.360 nan 0.000 0.456 48 G N 1.407 110.208 108.800 0.001 0.000 2.491 48 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 48 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 48 G C 1.739 176.641 174.900 0.002 0.000 1.180 48 G CA 1.488 46.589 45.100 0.002 0.000 0.774 48 G HN 0.340 nan 8.290 nan 0.000 0.562 49 K N -0.119 120.281 120.400 0.001 0.000 2.097 49 K HA 0.034 4.354 4.320 0.000 0.000 0.206 49 K C 2.477 179.078 176.600 0.000 0.000 1.049 49 K CA 0.975 57.263 56.287 0.001 0.000 0.933 49 K CB -0.204 32.296 32.500 -0.001 0.000 0.717 49 K HN 0.361 nan 8.250 nan 0.000 0.442 50 I N 0.557 121.127 120.570 -0.000 0.000 2.286 50 I HA -0.217 3.953 4.170 0.000 0.000 0.245 50 I C 2.729 178.847 176.117 0.001 0.000 1.104 50 I CA 0.883 62.183 61.300 -0.001 0.000 1.397 50 I CB -0.162 37.837 38.000 -0.001 0.000 1.072 50 I HN 0.122 nan 8.210 nan 0.000 0.417 51 R N 0.946 121.447 120.500 0.002 0.000 2.083 51 R HA -0.160 4.180 4.340 0.000 0.000 0.237 51 R C 2.326 178.630 176.300 0.007 0.000 1.137 51 R CA 1.764 57.866 56.100 0.004 0.000 0.951 51 R CB -0.589 29.714 30.300 0.004 0.000 0.851 51 R HN 0.436 nan 8.270 nan 0.000 0.434 52 G N -0.856 107.948 108.800 0.007 0.000 2.418 52 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 52 G C 1.287 176.194 174.900 0.012 0.000 1.158 52 G CA 1.334 46.440 45.100 0.010 0.000 0.771 52 G HN 0.357 nan 8.290 nan 0.000 0.545 53 T N 1.045 115.603 114.554 0.006 0.000 2.904 53 T HA 0.065 4.415 4.350 0.000 0.000 0.267 53 T C 2.197 176.900 174.700 0.005 0.000 1.059 53 T CA 0.460 62.561 62.100 0.002 0.000 1.137 53 T CB -0.095 68.768 68.868 -0.008 0.000 0.879 53 T HN 0.118 nan 8.240 nan 0.000 0.467 54 L N 0.860 122.086 121.223 0.006 0.000 2.017 54 L HA -0.016 4.324 4.340 0.000 0.000 0.208 54 L C 2.316 179.198 176.870 0.020 0.000 1.073 54 L CA 1.571 56.416 54.840 0.009 0.000 0.745 54 L CB -0.548 41.515 42.059 0.006 0.000 0.894 54 L HN 0.306 nan 8.230 nan 0.000 0.432 55 L N -0.421 120.815 121.223 0.022 0.000 2.079 55 L HA -0.275 4.065 4.340 0.000 0.000 0.210 55 L C 2.614 179.516 176.870 0.053 0.000 1.081 55 L CA 1.083 55.941 54.840 0.030 0.000 0.752 55 L CB -0.175 41.898 42.059 0.024 0.000 0.896 55 L HN 0.344 nan 8.230 nan 0.000 0.433 56 L N -0.836 120.423 121.223 0.060 0.000 1.989 56 L HA -0.224 4.117 4.340 0.000 0.000 0.211 56 L C 2.541 179.505 176.870 0.157 0.000 1.071 56 L CA 2.165 57.070 54.840 0.109 0.000 0.749 56 L CB -0.601 41.500 42.059 0.070 0.000 0.890 56 L HN 0.142 nan 8.230 nan 0.000 0.431 57 S N -0.286 115.458 115.700 0.073 0.000 2.356 57 S HA -0.152 4.318 4.470 0.000 0.000 0.223 57 S C 1.967 176.630 174.600 0.104 0.000 1.032 57 S CA 1.604 59.843 58.200 0.064 0.000 1.005 57 S CB -0.589 62.614 63.200 0.006 0.000 0.867 57 S HN 0.454 nan 8.310 nan 0.000 0.449 58 L N 1.377 122.640 121.223 0.066 0.000 1.997 58 L HA -0.263 4.077 4.340 0.000 0.000 0.216 58 L C 2.885 179.789 176.870 0.056 0.000 1.074 58 L CA 1.468 56.337 54.840 0.048 0.000 0.763 58 L CB -0.948 41.128 42.059 0.027 0.000 0.890 58 L HN 0.356 nan 8.230 nan 0.000 0.434 59 A N -0.092 122.771 122.820 0.071 0.000 1.859 59 A HA -0.272 4.048 4.320 0.000 0.000 0.217 59 A C 2.107 179.704 177.584 0.021 0.000 1.198 59 A CA 1.879 53.937 52.037 0.035 0.000 0.629 59 A CB -1.104 17.922 19.000 0.043 0.000 0.830 59 A HN 0.316 nan 8.150 nan 0.000 0.446 60 F N -0.711 119.222 119.950 -0.027 0.000 2.154 60 F HA -0.233 4.295 4.527 0.000 0.000 0.301 60 F C 2.597 178.369 175.800 -0.046 0.000 1.087 60 F CA 2.047 60.032 58.000 -0.025 0.000 1.274 60 F CB -0.198 38.799 39.000 -0.005 0.000 1.009 60 F HN 0.157 nan 8.300 nan 0.000 0.485 61 M N -1.086 118.593 119.600 0.132 0.000 2.236 61 M HA -0.143 4.337 4.480 0.000 0.000 0.266 61 M C 2.101 178.380 176.300 -0.034 0.000 1.070 61 M CA 1.275 56.604 55.300 0.048 0.000 1.137 61 M CB -0.220 32.406 32.600 0.044 0.000 1.378 61 M HN -0.056 nan 8.290 nan 0.000 0.426 62 E N 0.823 120.994 120.200 -0.048 0.000 2.110 62 E HA -0.132 4.218 4.350 0.000 0.000 0.193 62 E C 1.765 178.255 176.600 -0.184 0.000 0.988 62 E CA 1.656 58.003 56.400 -0.089 0.000 0.804 62 E CB -0.060 29.600 29.700 -0.066 0.000 0.745 62 E HN 0.419 nan 8.360 nan 0.000 0.458 63 A N 0.246 122.915 122.820 -0.252 0.000 2.019 63 A HA -0.105 4.216 4.320 0.000 0.000 0.219 63 A C 2.151 179.211 177.584 -0.873 0.000 1.164 63 A CA 1.071 52.813 52.037 -0.493 0.000 0.644 63 A CB -0.566 18.169 19.000 -0.441 0.000 0.805 63 A HN 0.332 nan 8.150 nan 0.000 0.449 64 L N -0.936 120.004 121.223 -0.473 0.000 2.017 64 L HA -0.148 4.193 4.340 0.000 0.000 0.208 64 L C 2.657 179.391 176.870 -0.225 0.000 1.073 64 L CA 1.815 56.469 54.840 -0.310 0.000 0.745 64 L CB -0.910 41.122 42.059 -0.044 0.000 0.894 64 L HN 0.310 nan 8.230 nan 0.000 0.432 65 T N -0.167 114.284 114.554 -0.171 0.000 2.951 65 T HA -0.022 4.328 4.350 0.000 0.000 0.268 65 T C 1.909 176.545 174.700 -0.108 0.000 1.073 65 T CA 0.829 62.873 62.100 -0.093 0.000 1.134 65 T CB -0.063 68.767 68.868 -0.062 0.000 0.884 65 T HN 0.180 nan 8.240 nan 0.000 0.479 66 I N 0.304 120.748 120.570 -0.210 0.000 2.394 66 I HA -0.158 4.012 4.170 0.000 0.000 0.251 66 I C 1.981 178.072 176.117 -0.043 0.000 1.136 66 I CA 1.131 62.341 61.300 -0.151 0.000 1.425 66 I CB -0.284 37.599 38.000 -0.194 0.000 1.079 66 I HN 0.217 nan 8.210 nan 0.000 0.425 67 Y N 0.833 121.123 120.300 -0.017 0.000 2.151 67 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 67 Y C 2.616 178.508 175.900 -0.014 0.000 1.166 67 Y CA 1.008 59.099 58.100 -0.016 0.000 1.163 67 Y CB -1.713 36.739 38.460 -0.013 0.000 0.974 67 Y HN 0.132 nan 8.280 nan 0.000 0.511 68 G N -0.157 108.721 108.800 0.131 0.000 2.421 68 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 68 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 68 G C 1.737 176.656 174.900 0.032 0.000 1.171 68 G CA 0.942 46.081 45.100 0.065 0.000 0.775 68 G HN 0.359 nan 8.290 nan 0.000 0.543 69 L N 1.054 122.288 121.223 0.019 0.000 2.012 69 L HA -0.064 4.276 4.340 0.000 0.000 0.210 69 L C 2.881 179.760 176.870 0.014 0.000 1.073 69 L CA 1.558 56.401 54.840 0.005 0.000 0.748 69 L CB -0.806 41.252 42.059 -0.003 0.000 0.891 69 L HN 0.092 nan 8.230 nan 0.000 0.431 70 V N -1.107 118.833 119.914 0.043 0.000 2.287 70 V HA -0.311 3.809 4.120 0.000 0.000 0.248 70 V C 2.567 178.675 176.094 0.023 0.000 1.053 70 V CA 1.755 64.084 62.300 0.048 0.000 1.027 70 V CB -0.529 31.347 31.823 0.088 0.000 0.646 70 V HN 0.369 nan 8.190 nan 0.000 0.447 71 V N 0.065 119.994 119.914 0.024 0.000 2.261 71 V HA -0.294 3.826 4.120 0.000 0.000 0.246 71 V C 2.733 178.810 176.094 -0.027 0.000 1.047 71 V CA 2.104 64.404 62.300 -0.001 0.000 1.015 71 V CB -1.212 30.616 31.823 0.009 0.000 0.642 71 V HN 0.580 nan 8.190 nan 0.000 0.446 72 A N -0.199 122.602 122.820 -0.031 0.000 1.915 72 A HA -0.272 4.048 4.320 0.000 0.000 0.220 72 A C 2.196 179.704 177.584 -0.126 0.000 1.198 72 A CA 2.462 54.457 52.037 -0.070 0.000 0.647 72 A CB -0.685 18.278 19.000 -0.061 0.000 0.825 72 A HN 0.543 nan 8.150 nan 0.000 0.456 73 L N -0.889 120.279 121.223 -0.092 0.000 2.072 73 L HA -0.130 4.210 4.340 0.000 0.000 0.205 73 L C 2.529 179.362 176.870 -0.062 0.000 1.079 73 L CA 0.988 55.766 54.840 -0.103 0.000 0.752 73 L CB -0.662 41.416 42.059 0.033 0.000 0.906 73 L HN 0.256 nan 8.230 nan 0.000 0.436 74 V N 0.327 120.223 119.914 -0.029 0.000 2.287 74 V HA -0.297 3.823 4.120 0.000 0.000 0.248 74 V C 2.380 178.435 176.094 -0.065 0.000 1.053 74 V CA 1.694 63.978 62.300 -0.027 0.000 1.027 74 V CB -0.438 31.363 31.823 -0.038 0.000 0.646 74 V HN 0.367 nan 8.190 nan 0.000 0.447 75 L N -1.241 119.929 121.223 -0.089 0.000 2.362 75 L HA -0.120 4.221 4.340 0.000 0.000 0.219 75 L C 2.047 178.847 176.870 -0.116 0.000 1.134 75 L CA 0.904 55.688 54.840 -0.093 0.000 0.807 75 L CB -0.151 41.865 42.059 -0.072 0.000 0.927 75 L HN 0.330 nan 8.230 nan 0.000 0.447 76 L N -2.790 118.313 121.223 -0.201 0.000 2.672 76 L HA 0.154 4.494 4.340 0.000 0.000 0.236 76 L C 0.972 177.672 176.870 -0.282 0.000 1.092 76 L CA 0.934 55.567 54.840 -0.345 0.000 0.887 76 L CB 0.426 42.116 42.059 -0.615 0.000 1.168 76 L HN -0.000 nan 8.230 nan 0.000 0.502 77 F N -1.623 118.314 119.950 -0.023 0.000 2.880 77 F HA 0.509 5.036 4.527 0.000 0.000 0.346 77 F C 1.157 176.938 175.800 -0.031 0.000 1.054 77 F CA -0.111 57.876 58.000 -0.022 0.000 1.151 77 F CB -0.047 38.943 39.000 -0.017 0.000 1.066 77 F HN -0.081 nan 8.300 nan 0.000 0.566 78 A N 0.168 123.059 122.820 0.118 0.000 2.676 78 A HA 0.244 4.564 4.320 0.000 0.000 0.258 78 A C -0.094 177.463 177.584 -0.046 0.000 0.898 78 A CA -0.454 51.602 52.037 0.033 0.000 1.087 78 A CB -0.863 18.151 19.000 0.023 0.000 1.214 78 A HN 0.140 nan 8.150 nan 0.000 0.474 79 N N 1.944 120.614 118.700 -0.050 0.000 2.411 79 N HA 0.121 4.862 4.740 0.000 0.000 0.265 79 N C -0.827 174.566 175.510 -0.194 0.000 1.266 79 N CA -0.656 52.316 53.050 -0.129 0.000 0.889 79 N CB 1.039 39.485 38.487 -0.068 0.000 1.069 79 N HN 0.210 nan 8.380 nan 0.000 0.476 80 P HA -0.072 nan 4.420 nan 0.000 0.229 80 P C 0.099 177.190 177.300 -0.349 0.000 1.160 80 P CA 1.230 64.046 63.100 -0.473 0.000 0.777 80 P CB 0.121 31.357 31.700 -0.773 0.000 0.814 81 F N -0.361 119.593 119.950 0.007 0.000 2.553 81 F HA 0.111 4.638 4.527 0.000 0.000 0.282 81 F C 1.524 177.328 175.800 0.007 0.000 1.089 81 F CA -0.337 57.667 58.000 0.005 0.000 1.411 81 F CB 0.224 39.226 39.000 0.002 0.000 1.125 81 F HN -0.279 nan 8.300 nan 0.000 0.610 82 V N 0.000 120.004 119.914 0.150 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.356 62.300 0.094 0.000 0.000 82 V CB 0.000 31.879 31.823 0.093 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000