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 2wie_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 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.403 56.400 0.004 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 S N 2.241 117.942 115.700 0.002 0.000 2.605 3 S HA 0.677 5.147 4.470 0.000 0.000 0.308 3 S C -1.187 173.414 174.600 0.001 0.000 1.113 3 S CA -0.274 57.926 58.200 0.001 0.000 1.049 3 S CB 0.355 63.555 63.200 -0.001 0.000 1.001 3 S HN 0.633 nan 8.310 nan 0.000 0.480 4 N N 3.366 122.067 118.700 0.002 0.000 3.204 4 N HA 0.346 5.087 4.740 0.000 0.000 0.285 4 N C 0.590 176.099 175.510 -0.002 0.000 1.536 4 N CA -1.021 52.029 53.050 0.000 0.000 0.832 4 N CB -0.056 38.432 38.487 0.002 0.000 1.645 4 N HN 0.383 nan 8.380 nan 0.000 0.586 5 L N -0.596 120.623 121.223 -0.006 0.000 2.043 5 L HA -0.180 4.160 4.340 0.000 0.000 0.212 5 L C 1.172 178.038 176.870 -0.007 0.000 1.075 5 L CA 2.052 56.886 54.840 -0.010 0.000 0.752 5 L CB -0.505 41.543 42.059 -0.019 0.000 0.891 5 L HN 0.766 nan 8.230 nan 0.000 0.432 6 T N -1.536 113.017 114.554 -0.002 0.000 2.896 6 T HA -0.108 4.243 4.350 0.000 0.000 0.263 6 T C 1.778 176.496 174.700 0.030 0.000 1.050 6 T CA 1.481 63.588 62.100 0.012 0.000 1.140 6 T CB -0.202 68.677 68.868 0.018 0.000 0.877 6 T HN 0.600 nan 8.240 nan 0.000 0.457 7 T N 1.225 115.792 114.554 0.021 0.000 2.746 7 T HA 0.020 4.370 4.350 0.000 0.000 0.267 7 T C 2.293 176.994 174.700 0.001 0.000 1.039 7 T CA 1.064 63.171 62.100 0.011 0.000 1.142 7 T CB -0.598 68.272 68.868 0.004 0.000 0.866 7 T HN 0.303 nan 8.240 nan 0.000 0.444 8 A N 2.072 124.892 122.820 0.000 0.000 1.877 8 A HA 0.340 4.660 4.320 0.000 0.000 0.216 8 A C 2.844 180.427 177.584 -0.001 0.000 1.186 8 A CA 1.910 53.945 52.037 -0.003 0.000 0.620 8 A CB -1.434 17.564 19.000 -0.004 0.000 0.822 8 A HN 0.750 nan 8.150 nan 0.000 0.443 9 A N -0.664 122.158 122.820 0.003 0.000 1.933 9 A HA -0.053 4.267 4.320 0.000 0.000 0.218 9 A C 2.425 180.016 177.584 0.013 0.000 1.175 9 A CA 2.017 54.057 52.037 0.006 0.000 0.628 9 A CB -0.798 18.204 19.000 0.005 0.000 0.814 9 A HN 0.443 nan 8.150 nan 0.000 0.444 10 S N -0.437 115.274 115.700 0.018 0.000 2.368 10 S HA -0.160 4.310 4.470 0.000 0.000 0.225 10 S C 2.072 176.667 174.600 -0.008 0.000 1.030 10 S CA 1.700 59.910 58.200 0.017 0.000 0.999 10 S CB -0.699 62.512 63.200 0.018 0.000 0.844 10 S HN 0.867 nan 8.310 nan 0.000 0.459 11 V N 0.319 120.222 119.914 -0.018 0.000 2.427 11 V HA -0.048 4.072 4.120 0.000 0.000 0.248 11 V C 1.965 178.049 176.094 -0.016 0.000 1.051 11 V CA 1.129 63.412 62.300 -0.029 0.000 1.048 11 V CB -0.814 30.990 31.823 -0.031 0.000 0.666 11 V HN 0.328 nan 8.190 nan 0.000 0.456 12 I N 1.565 122.131 120.570 -0.008 0.000 2.179 12 I HA -0.146 4.024 4.170 0.000 0.000 0.242 12 I C 3.006 179.124 176.117 0.002 0.000 1.088 12 I CA 1.988 63.286 61.300 -0.003 0.000 1.357 12 I CB -1.656 36.344 38.000 -0.000 0.000 1.051 12 I HN 0.420 nan 8.210 nan 0.000 0.409 13 A N 1.068 123.891 122.820 0.006 0.000 1.908 13 A HA -0.184 4.136 4.320 0.000 0.000 0.218 13 A C 2.603 180.193 177.584 0.010 0.000 1.181 13 A CA 2.235 54.280 52.037 0.013 0.000 0.627 13 A CB -0.864 18.149 19.000 0.022 0.000 0.818 13 A HN 0.428 nan 8.150 nan 0.000 0.445 14 A N -0.179 122.641 122.820 0.000 0.000 1.892 14 A HA 0.066 4.386 4.320 0.000 0.000 0.218 14 A C 2.522 180.107 177.584 0.003 0.000 1.188 14 A CA 2.468 54.503 52.037 -0.004 0.000 0.631 14 A CB -1.072 17.911 19.000 -0.028 0.000 0.822 14 A HN 1.149 nan 8.150 nan 0.000 0.447 15 A N -0.547 122.273 122.820 -0.000 0.000 1.930 15 A HA 0.038 4.358 4.320 0.000 0.000 0.217 15 A C 2.139 179.728 177.584 0.009 0.000 1.175 15 A CA 1.386 53.425 52.037 0.004 0.000 0.627 15 A CB -0.531 18.470 19.000 0.000 0.000 0.815 15 A HN 0.474 nan 8.150 nan 0.000 0.443 16 L N -0.899 120.331 121.223 0.010 0.000 2.141 16 L HA -0.136 4.204 4.340 0.000 0.000 0.209 16 L C 3.036 179.918 176.870 0.019 0.000 1.094 16 L CA 0.784 55.632 54.840 0.013 0.000 0.763 16 L CB -0.548 41.519 42.059 0.013 0.000 0.908 16 L HN 0.449 nan 8.230 nan 0.000 0.437 17 A N 0.371 123.204 122.820 0.022 0.000 1.858 17 A HA -0.159 4.161 4.320 0.000 0.000 0.216 17 A C 2.275 179.877 177.584 0.030 0.000 1.190 17 A CA 2.080 54.135 52.037 0.031 0.000 0.617 17 A CB -0.791 18.230 19.000 0.035 0.000 0.827 17 A HN 0.289 nan 8.150 nan 0.000 0.443 18 V N -2.305 117.623 119.914 0.024 0.000 2.649 18 V HA 0.160 4.280 4.120 0.000 0.000 0.248 18 V C 2.308 178.411 176.094 0.015 0.000 1.054 18 V CA 1.526 63.838 62.300 0.020 0.000 1.073 18 V CB -1.450 30.384 31.823 0.019 0.000 0.699 18 V HN 0.389 nan 8.190 nan 0.000 0.463 19 G N 0.881 109.690 108.800 0.014 0.000 2.434 19 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 19 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 19 G C 1.550 176.457 174.900 0.012 0.000 1.202 19 G CA 1.207 46.314 45.100 0.011 0.000 0.788 19 G HN 0.511 nan 8.290 nan 0.000 0.539 20 I N 1.362 121.940 120.570 0.015 0.000 2.439 20 I HA -0.015 4.155 4.170 0.000 0.000 0.251 20 I C 2.920 179.048 176.117 0.019 0.000 1.139 20 I CA 0.770 62.080 61.300 0.016 0.000 1.438 20 I CB -0.251 37.760 38.000 0.018 0.000 1.085 20 I HN 0.246 nan 8.210 nan 0.000 0.427 21 G N 0.251 109.064 108.800 0.022 0.000 2.559 21 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 21 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 21 G C 1.652 176.559 174.900 0.012 0.000 1.126 21 G CA 0.937 46.051 45.100 0.024 0.000 0.778 21 G HN 0.516 nan 8.290 nan 0.000 0.543 22 S N -0.437 115.268 115.700 0.008 0.000 2.548 22 S HA 0.208 4.678 4.470 0.000 0.000 0.215 22 S C 2.066 176.668 174.600 0.004 0.000 0.976 22 S CA -0.193 58.008 58.200 0.002 0.000 0.908 22 S CB -0.076 63.124 63.200 0.002 0.000 0.781 22 S HN 0.314 nan 8.310 nan 0.000 0.519 23 I N 2.212 122.787 120.570 0.008 0.000 2.133 23 I HA -0.011 4.159 4.170 0.000 0.000 0.238 23 I C 2.936 179.059 176.117 0.009 0.000 1.074 23 I CA 1.364 62.669 61.300 0.009 0.000 1.342 23 I CB -1.143 36.863 38.000 0.010 0.000 1.053 23 I HN 0.469 nan 8.210 nan 0.000 0.404 24 G N 1.504 110.311 108.800 0.012 0.000 2.433 24 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 24 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 24 G C -0.600 174.307 174.900 0.012 0.000 1.186 24 G CA 0.730 45.838 45.100 0.014 0.000 0.779 24 G HN 0.299 nan 8.290 nan 0.000 0.543 25 P HA -0.018 nan 4.420 nan 0.000 0.216 25 P C 2.125 179.427 177.300 0.003 0.000 1.150 25 P CA 1.649 64.751 63.100 0.004 0.000 0.837 25 P CB -0.384 31.311 31.700 -0.009 0.000 0.786 26 G N -0.186 108.615 108.800 0.002 0.000 2.421 26 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 26 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 26 G C 1.487 176.389 174.900 0.003 0.000 1.171 26 G CA 0.571 45.672 45.100 0.001 0.000 0.775 26 G HN 0.220 nan 8.290 nan 0.000 0.543 27 L N 0.761 121.987 121.223 0.005 0.000 2.093 27 L HA 0.065 4.405 4.340 0.000 0.000 0.208 27 L C 3.159 180.032 176.870 0.005 0.000 1.085 27 L CA 0.957 55.800 54.840 0.005 0.000 0.755 27 L CB -0.527 41.535 42.059 0.006 0.000 0.904 27 L HN 0.324 nan 8.230 nan 0.000 0.435 28 G N -0.992 107.812 108.800 0.007 0.000 2.404 28 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 28 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 28 G C 1.482 176.386 174.900 0.007 0.000 1.174 28 G CA 0.277 45.382 45.100 0.008 0.000 0.780 28 G HN 0.368 nan 8.290 nan 0.000 0.537 29 Q N 0.089 119.894 119.800 0.008 0.000 2.124 29 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 29 Q C 2.832 178.835 176.000 0.005 0.000 0.977 29 Q CA 1.090 56.898 55.803 0.008 0.000 0.850 29 Q CB -0.377 28.365 28.738 0.006 0.000 0.901 29 Q HN 0.462 nan 8.270 nan 0.000 0.429 30 G N 0.879 109.681 108.800 0.004 0.000 2.418 30 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 30 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 30 G C 1.374 176.275 174.900 0.002 0.000 1.158 30 G CA 1.034 46.135 45.100 0.003 0.000 0.771 30 G HN 0.249 nan 8.290 nan 0.000 0.545 31 Q N 0.937 120.738 119.800 0.002 0.000 2.061 31 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 31 Q C 2.626 178.626 176.000 0.000 0.000 0.984 31 Q CA 2.286 58.089 55.803 0.001 0.000 0.846 31 Q CB -0.707 28.032 28.738 0.001 0.000 0.902 31 Q HN 0.354 nan 8.270 nan 0.000 0.421 32 A N 0.249 123.069 122.820 0.001 0.000 1.898 32 A HA 0.045 4.365 4.320 0.000 0.000 0.216 32 A C 2.305 179.889 177.584 0.001 0.000 1.181 32 A CA 1.800 53.837 52.037 -0.000 0.000 0.620 32 A CB -1.180 17.821 19.000 0.002 0.000 0.819 32 A HN 0.551 nan 8.150 nan 0.000 0.442 33 A N -0.452 122.369 122.820 0.003 0.000 1.930 33 A HA 0.164 4.484 4.320 0.000 0.000 0.217 33 A C 2.379 179.964 177.584 0.001 0.000 1.175 33 A CA 1.814 53.852 52.037 0.003 0.000 0.627 33 A CB -1.317 17.685 19.000 0.003 0.000 0.815 33 A HN 0.689 nan 8.150 nan 0.000 0.443 34 G N -0.955 107.846 108.800 0.001 0.000 2.421 34 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 34 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 34 G C 1.527 176.426 174.900 -0.000 0.000 1.171 34 G CA 0.990 46.090 45.100 0.000 0.000 0.775 34 G HN 0.458 nan 8.290 nan 0.000 0.543 35 Q N 0.533 120.333 119.800 -0.001 0.000 2.167 35 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 35 Q C 2.929 178.928 176.000 -0.002 0.000 0.970 35 Q CA 1.284 57.086 55.803 -0.002 0.000 0.855 35 Q CB -0.691 28.045 28.738 -0.004 0.000 0.911 35 Q HN 0.461 nan 8.270 nan 0.000 0.438 36 A N 0.965 123.784 122.820 -0.001 0.000 1.877 36 A HA -0.145 4.175 4.320 0.000 0.000 0.216 36 A C 2.315 179.899 177.584 0.000 0.000 1.186 36 A CA 2.101 54.138 52.037 -0.000 0.000 0.620 36 A CB -0.826 18.175 19.000 0.001 0.000 0.822 36 A HN 0.296 nan 8.150 nan 0.000 0.443 37 V N -2.012 117.903 119.914 0.000 0.000 2.548 37 V HA -0.147 3.973 4.120 0.000 0.000 0.249 37 V C 2.099 178.193 176.094 -0.000 0.000 1.055 37 V CA 2.202 64.502 62.300 0.000 0.000 1.065 37 V CB -0.880 30.944 31.823 0.001 0.000 0.681 37 V HN 0.659 nan 8.190 nan 0.000 0.462 38 E N 1.618 121.818 120.200 -0.000 0.000 2.077 38 E HA -0.115 4.235 4.350 0.000 0.000 0.193 38 E C 2.195 178.794 176.600 -0.001 0.000 0.989 38 E CA 1.546 57.945 56.400 -0.001 0.000 0.800 38 E CB -0.598 29.102 29.700 -0.001 0.000 0.746 38 E HN 0.653 nan 8.360 nan 0.000 0.452 39 G N 1.025 109.824 108.800 -0.001 0.000 2.408 39 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 39 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 39 G C 1.573 176.473 174.900 -0.001 0.000 1.150 39 G CA 0.694 45.793 45.100 -0.001 0.000 0.776 39 G HN 0.236 nan 8.290 nan 0.000 0.542 40 I N 1.398 121.968 120.570 -0.000 0.000 2.226 40 I HA -0.164 4.006 4.170 0.000 0.000 0.245 40 I C 3.257 179.374 176.117 -0.000 0.000 1.100 40 I CA 0.951 62.251 61.300 -0.000 0.000 1.374 40 I CB -0.138 37.862 38.000 0.000 0.000 1.057 40 I HN 0.234 nan 8.210 nan 0.000 0.413 41 A N 0.876 123.696 122.820 -0.000 0.000 1.972 41 A HA -0.254 4.066 4.320 0.000 0.000 0.219 41 A C 2.350 179.934 177.584 -0.000 0.000 1.169 41 A CA 2.053 54.090 52.037 -0.000 0.000 0.635 41 A CB -0.565 18.435 19.000 -0.000 0.000 0.810 41 A HN 0.418 nan 8.150 nan 0.000 0.446 42 R N -1.516 118.984 120.500 -0.001 0.000 2.093 42 R HA 0.011 4.351 4.340 0.000 0.000 0.224 42 R C 0.146 176.445 176.300 -0.001 0.000 1.101 42 R CA 1.268 57.367 56.100 -0.001 0.000 0.979 42 R CB 0.129 30.428 30.300 -0.001 0.000 0.877 42 R HN 0.298 nan 8.270 nan 0.000 0.441 43 Q N -0.470 119.330 119.800 -0.001 0.000 3.255 43 Q HA 0.221 4.561 4.340 0.000 0.000 0.231 43 Q C -2.310 173.690 176.000 -0.000 0.000 0.935 43 Q CA -1.841 53.961 55.803 -0.001 0.000 0.714 43 Q CB 2.071 30.809 28.738 -0.001 0.000 1.345 43 Q HN 0.151 nan 8.270 nan 0.000 0.463 44 P HA -0.164 nan 4.420 nan 0.000 0.218 44 P C 0.998 178.298 177.300 0.000 0.000 1.148 44 P CA 1.114 64.214 63.100 0.000 0.000 0.822 44 P CB 0.515 32.215 31.700 0.000 0.000 0.784 45 E N -0.743 119.457 120.200 0.000 0.000 2.338 45 E HA -0.072 4.278 4.350 0.000 0.000 0.197 45 E C 1.489 178.089 176.600 0.000 0.000 1.007 45 E CA 0.617 57.018 56.400 0.000 0.000 0.849 45 E CB -0.279 29.421 29.700 0.000 0.000 0.774 45 E HN 0.128 nan 8.360 nan 0.000 0.506 46 A N 0.728 123.548 122.820 0.000 0.000 2.345 46 A HA 0.003 4.323 4.320 0.000 0.000 0.225 46 A C 1.530 179.114 177.584 0.001 0.000 1.243 46 A CA 0.260 52.297 52.037 0.000 0.000 0.875 46 A CB -0.197 18.802 19.000 -0.001 0.000 0.929 46 A HN 0.292 nan 8.150 nan 0.000 0.502 47 E N -0.243 119.958 120.200 0.001 0.000 2.153 47 E HA -0.070 4.281 4.350 0.000 0.000 0.194 47 E C 1.715 178.317 176.600 0.002 0.000 0.988 47 E CA 1.503 57.904 56.400 0.001 0.000 0.811 47 E CB -0.880 28.821 29.700 0.001 0.000 0.746 47 E HN 0.261 nan 8.360 nan 0.000 0.466 48 G N 1.112 109.913 108.800 0.002 0.000 2.446 48 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 48 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 48 G C 1.540 176.443 174.900 0.004 0.000 1.168 48 G CA 1.084 46.186 45.100 0.003 0.000 0.771 48 G HN 0.250 nan 8.290 nan 0.000 0.551 49 K N -0.229 120.172 120.400 0.003 0.000 2.057 49 K HA 0.108 4.428 4.320 0.000 0.000 0.206 49 K C 2.464 179.066 176.600 0.002 0.000 1.050 49 K CA 0.746 57.035 56.287 0.003 0.000 0.935 49 K CB -0.183 32.318 32.500 0.001 0.000 0.715 49 K HN 0.315 nan 8.250 nan 0.000 0.439 50 I N 0.710 121.281 120.570 0.002 0.000 2.202 50 I HA -0.257 3.913 4.170 0.000 0.000 0.242 50 I C 2.678 178.798 176.117 0.004 0.000 1.091 50 I CA 1.067 62.367 61.300 0.001 0.000 1.368 50 I CB -0.158 37.843 38.000 0.001 0.000 1.058 50 I HN 0.126 nan 8.210 nan 0.000 0.410 51 R N 0.891 121.394 120.500 0.005 0.000 2.096 51 R HA -0.143 4.197 4.340 0.000 0.000 0.235 51 R C 2.289 178.595 176.300 0.010 0.000 1.127 51 R CA 1.600 57.704 56.100 0.007 0.000 0.968 51 R CB -0.465 29.838 30.300 0.006 0.000 0.861 51 R HN 0.441 nan 8.270 nan 0.000 0.440 52 G N -0.894 107.912 108.800 0.010 0.000 2.402 52 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 52 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 52 G C 1.307 176.218 174.900 0.019 0.000 1.162 52 G CA 1.121 46.230 45.100 0.015 0.000 0.777 52 G HN 0.312 nan 8.290 nan 0.000 0.539 53 T N 1.025 115.586 114.554 0.012 0.000 2.821 53 T HA -0.090 4.260 4.350 0.000 0.000 0.267 53 T C 2.241 176.948 174.700 0.012 0.000 1.046 53 T CA 1.109 63.214 62.100 0.008 0.000 1.139 53 T CB -0.180 68.687 68.868 -0.003 0.000 0.871 53 T HN 0.140 nan 8.240 nan 0.000 0.454 54 L N 1.215 122.445 121.223 0.012 0.000 2.017 54 L HA 0.035 4.375 4.340 0.000 0.000 0.208 54 L C 2.148 179.034 176.870 0.027 0.000 1.073 54 L CA 1.509 56.358 54.840 0.014 0.000 0.745 54 L CB -0.869 41.196 42.059 0.010 0.000 0.894 54 L HN 0.159 nan 8.230 nan 0.000 0.432 55 L N -0.740 120.500 121.223 0.028 0.000 2.042 55 L HA -0.179 4.161 4.340 0.000 0.000 0.210 55 L C 2.356 179.263 176.870 0.061 0.000 1.076 55 L CA 2.034 56.895 54.840 0.035 0.000 0.749 55 L CB -0.958 41.117 42.059 0.027 0.000 0.893 55 L HN 0.446 nan 8.230 nan 0.000 0.432 56 L N -1.150 120.118 121.223 0.075 0.000 2.042 56 L HA -0.187 4.153 4.340 0.000 0.000 0.210 56 L C 2.397 179.389 176.870 0.203 0.000 1.076 56 L CA 2.208 57.132 54.840 0.140 0.000 0.749 56 L CB -0.756 41.369 42.059 0.111 0.000 0.893 56 L HN 0.300 nan 8.230 nan 0.000 0.432 57 S N -0.417 115.345 115.700 0.104 0.000 2.371 57 S HA -0.076 4.394 4.470 0.000 0.000 0.224 57 S C 1.916 176.587 174.600 0.119 0.000 1.029 57 S CA 1.467 59.718 58.200 0.086 0.000 0.978 57 S CB -0.464 62.745 63.200 0.015 0.000 0.833 57 S HN 0.452 nan 8.310 nan 0.000 0.466 58 L N 1.296 122.566 121.223 0.078 0.000 2.042 58 L HA -0.171 4.169 4.340 0.000 0.000 0.210 58 L C 2.819 179.723 176.870 0.056 0.000 1.076 58 L CA 1.230 56.102 54.840 0.053 0.000 0.749 58 L CB -0.752 41.324 42.059 0.029 0.000 0.893 58 L HN 0.331 nan 8.230 nan 0.000 0.432 59 A N -0.134 122.729 122.820 0.072 0.000 1.877 59 A HA -0.231 4.089 4.320 0.000 0.000 0.216 59 A C 2.083 179.660 177.584 -0.011 0.000 1.186 59 A CA 1.548 53.595 52.037 0.016 0.000 0.620 59 A CB -0.913 18.090 19.000 0.005 0.000 0.822 59 A HN 0.302 nan 8.150 nan 0.000 0.443 60 F N -0.562 119.370 119.950 -0.030 0.000 2.161 60 F HA -0.179 4.348 4.527 0.000 0.000 0.300 60 F C 2.559 178.328 175.800 -0.053 0.000 1.089 60 F CA 1.855 59.838 58.000 -0.028 0.000 1.282 60 F CB -0.220 38.777 39.000 -0.006 0.000 1.010 60 F HN 0.141 nan 8.300 nan 0.000 0.485 61 M N -1.024 118.655 119.600 0.131 0.000 2.193 61 M HA -0.139 4.341 4.480 0.000 0.000 0.265 61 M C 2.110 178.389 176.300 -0.036 0.000 1.071 61 M CA 1.307 56.634 55.300 0.045 0.000 1.140 61 M CB -0.287 32.338 32.600 0.042 0.000 1.369 61 M HN -0.050 nan 8.290 nan 0.000 0.423 62 E N 0.922 121.092 120.200 -0.049 0.000 2.110 62 E HA -0.147 4.203 4.350 0.000 0.000 0.193 62 E C 1.830 178.318 176.600 -0.186 0.000 0.988 62 E CA 1.721 58.067 56.400 -0.090 0.000 0.804 62 E CB -0.078 29.581 29.700 -0.068 0.000 0.745 62 E HN 0.414 nan 8.360 nan 0.000 0.458 63 A N 0.412 123.077 122.820 -0.258 0.000 1.978 63 A HA -0.159 4.161 4.320 0.000 0.000 0.220 63 A C 2.193 179.224 177.584 -0.921 0.000 1.170 63 A CA 1.375 53.108 52.037 -0.507 0.000 0.636 63 A CB -0.698 18.027 19.000 -0.458 0.000 0.810 63 A HN 0.343 nan 8.150 nan 0.000 0.448 64 L N -0.960 119.939 121.223 -0.539 0.000 2.046 64 L HA -0.167 4.173 4.340 0.000 0.000 0.208 64 L C 2.713 179.436 176.870 -0.244 0.000 1.077 64 L CA 1.840 56.456 54.840 -0.372 0.000 0.747 64 L CB -1.021 40.996 42.059 -0.069 0.000 0.896 64 L HN 0.324 nan 8.230 nan 0.000 0.432 65 T N -0.052 114.395 114.554 -0.179 0.000 2.904 65 T HA -0.020 4.330 4.350 0.000 0.000 0.267 65 T C 1.945 176.591 174.700 -0.089 0.000 1.059 65 T CA 0.896 62.944 62.100 -0.086 0.000 1.137 65 T CB -0.105 68.729 68.868 -0.057 0.000 0.879 65 T HN 0.181 nan 8.240 nan 0.000 0.467 66 I N 0.449 120.913 120.570 -0.178 0.000 2.361 66 I HA -0.197 3.973 4.170 0.000 0.000 0.251 66 I C 2.060 178.175 176.117 -0.004 0.000 1.133 66 I CA 1.267 62.498 61.300 -0.115 0.000 1.413 66 I CB -0.404 37.503 38.000 -0.155 0.000 1.073 66 I HN 0.231 nan 8.210 nan 0.000 0.424 67 Y N 0.957 121.256 120.300 -0.001 0.000 2.165 67 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 67 Y C 2.675 178.580 175.900 0.008 0.000 1.155 67 Y CA 0.902 59.003 58.100 0.002 0.000 1.164 67 Y CB -1.749 36.712 38.460 0.003 0.000 0.978 67 Y HN 0.130 nan 8.280 nan 0.000 0.513 68 G N -0.030 108.860 108.800 0.150 0.000 2.440 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 68 G C 1.740 176.680 174.900 0.068 0.000 1.154 68 G CA 1.082 46.236 45.100 0.089 0.000 0.767 68 G HN 0.393 nan 8.290 nan 0.000 0.552 69 L N 0.742 121.998 121.223 0.056 0.000 2.141 69 L HA 0.058 4.398 4.340 0.000 0.000 0.209 69 L C 2.792 179.702 176.870 0.067 0.000 1.094 69 L CA 1.228 56.099 54.840 0.051 0.000 0.763 69 L CB -0.274 41.805 42.059 0.034 0.000 0.908 69 L HN 0.072 nan 8.230 nan 0.000 0.437 70 V N -1.388 118.575 119.914 0.083 0.000 2.358 70 V HA -0.236 3.885 4.120 0.000 0.000 0.246 70 V C 2.468 178.602 176.094 0.066 0.000 1.047 70 V CA 1.554 63.902 62.300 0.081 0.000 1.035 70 V CB -0.318 31.565 31.823 0.100 0.000 0.658 70 V HN 0.319 nan 8.190 nan 0.000 0.452 71 V N 0.364 120.316 119.914 0.064 0.000 2.295 71 V HA -0.270 3.850 4.120 0.000 0.000 0.246 71 V C 2.736 178.852 176.094 0.036 0.000 1.049 71 V CA 2.080 64.407 62.300 0.045 0.000 1.024 71 V CB -1.155 30.696 31.823 0.047 0.000 0.648 71 V HN 0.559 nan 8.190 nan 0.000 0.447 72 A N -0.254 122.589 122.820 0.039 0.000 1.908 72 A HA -0.198 4.122 4.320 0.000 0.000 0.218 72 A C 2.204 179.802 177.584 0.023 0.000 1.181 72 A CA 2.023 54.073 52.037 0.023 0.000 0.627 72 A CB -0.582 18.435 19.000 0.028 0.000 0.818 72 A HN 0.522 nan 8.150 nan 0.000 0.445 73 L N -0.697 120.572 121.223 0.077 0.000 2.156 73 L HA -0.116 4.224 4.340 0.000 0.000 0.208 73 L C 2.469 179.424 176.870 0.141 0.000 1.095 73 L CA 0.689 55.630 54.840 0.167 0.000 0.770 73 L CB -0.480 41.702 42.059 0.205 0.000 0.914 73 L HN 0.241 nan 8.230 nan 0.000 0.439 74 V N 0.231 120.188 119.914 0.071 0.000 2.343 74 V HA -0.278 3.842 4.120 0.000 0.000 0.247 74 V C 2.375 178.463 176.094 -0.010 0.000 1.051 74 V CA 1.591 63.911 62.300 0.034 0.000 1.036 74 V CB -0.342 31.484 31.823 0.005 0.000 0.654 74 V HN 0.356 nan 8.190 nan 0.000 0.451 75 L N -0.946 120.262 121.223 -0.025 0.000 2.141 75 L HA -0.138 4.202 4.340 0.000 0.000 0.209 75 L C 2.223 179.028 176.870 -0.108 0.000 1.094 75 L CA 1.326 56.136 54.840 -0.049 0.000 0.763 75 L CB -0.324 41.720 42.059 -0.025 0.000 0.908 75 L HN 0.323 nan 8.230 nan 0.000 0.437 76 L N -2.394 118.714 121.223 -0.191 0.000 2.298 76 L HA 0.013 4.353 4.340 0.000 0.000 0.209 76 L C 1.490 178.012 176.870 -0.580 0.000 1.084 76 L CA 0.632 55.199 54.840 -0.454 0.000 0.816 76 L CB 0.076 41.712 42.059 -0.706 0.000 0.967 76 L HN 0.156 nan 8.230 nan 0.000 0.460 77 F N -0.974 118.968 119.950 -0.012 0.000 2.767 77 F HA 0.367 4.894 4.527 0.000 0.000 0.323 77 F C 1.036 176.821 175.800 -0.025 0.000 1.091 77 F CA -0.090 57.901 58.000 -0.015 0.000 1.192 77 F CB 0.420 39.413 39.000 -0.012 0.000 1.056 77 F HN -0.134 nan 8.300 nan 0.000 0.571 78 A N 0.202 123.078 122.820 0.094 0.000 2.843 78 A HA 0.247 4.567 4.320 0.000 0.000 0.248 78 A C -0.327 177.227 177.584 -0.050 0.000 0.904 78 A CA -0.465 51.588 52.037 0.027 0.000 1.091 78 A CB -0.807 18.209 19.000 0.027 0.000 1.208 78 A HN 0.152 nan 8.150 nan 0.000 0.476 79 N N 1.947 120.609 118.700 -0.063 0.000 2.452 79 N HA 0.192 4.932 4.740 0.000 0.000 0.266 79 N C -0.843 174.551 175.510 -0.194 0.000 1.209 79 N CA -0.871 52.107 53.050 -0.119 0.000 0.929 79 N CB 1.106 39.554 38.487 -0.066 0.000 1.063 79 N HN 0.219 nan 8.380 nan 0.000 0.472 80 P HA -0.052 nan 4.420 nan 0.000 0.229 80 P C 0.035 177.034 177.300 -0.503 0.000 1.160 80 P CA 1.176 63.943 63.100 -0.554 0.000 0.777 80 P CB 0.155 31.301 31.700 -0.924 0.000 0.814 81 F N -0.418 119.531 119.950 -0.002 0.000 2.592 81 F HA 0.110 4.638 4.527 0.000 0.000 0.280 81 F C 1.494 177.291 175.800 -0.005 0.000 1.083 81 F CA -0.282 57.716 58.000 -0.004 0.000 1.365 81 F CB 0.062 39.059 39.000 -0.006 0.000 1.100 81 F HN -0.295 nan 8.300 nan 0.000 0.633 82 V N 0.000 120.000 119.914 0.143 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.349 62.300 0.081 0.000 0.000 82 V CB 0.000 31.870 31.823 0.078 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000