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 2xqu_1_C 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 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 S N 3.535 119.236 115.700 0.000 0.000 2.594 3 S HA 0.753 5.224 4.470 0.001 0.000 0.296 3 S C -1.165 173.435 174.600 0.000 0.000 1.124 3 S CA -0.377 57.822 58.200 -0.001 0.000 1.011 3 S CB 0.776 63.974 63.200 -0.002 0.000 1.016 3 S HN 0.631 nan 8.310 nan 0.000 0.485 4 N N 2.930 121.630 118.700 0.001 0.000 3.277 4 N HA 0.278 5.018 4.740 0.001 0.000 0.278 4 N C 0.341 175.850 175.510 -0.002 0.000 1.544 4 N CA -0.961 52.088 53.050 -0.001 0.000 0.869 4 N CB -0.165 38.322 38.487 0.000 0.000 1.584 4 N HN 0.383 nan 8.380 nan 0.000 0.564 5 L N -0.452 120.767 121.223 -0.007 0.000 2.043 5 L HA -0.148 4.193 4.340 0.001 0.000 0.212 5 L C 1.129 177.997 176.870 -0.005 0.000 1.075 5 L CA 2.156 56.990 54.840 -0.010 0.000 0.752 5 L CB -0.566 41.482 42.059 -0.019 0.000 0.891 5 L HN 0.788 nan 8.230 nan 0.000 0.432 6 T N -1.577 112.976 114.554 -0.001 0.000 2.942 6 T HA -0.100 4.250 4.350 0.001 0.000 0.265 6 T C 1.775 176.496 174.700 0.035 0.000 1.062 6 T CA 1.415 63.525 62.100 0.017 0.000 1.139 6 T CB -0.195 68.686 68.868 0.020 0.000 0.883 6 T HN 0.589 nan 8.240 nan 0.000 0.468 7 T N 1.146 115.714 114.554 0.023 0.000 2.777 7 T HA 0.040 4.390 4.350 0.001 0.000 0.266 7 T C 2.302 177.004 174.700 0.004 0.000 1.040 7 T CA 1.018 63.126 62.100 0.014 0.000 1.141 7 T CB -0.566 68.304 68.868 0.005 0.000 0.868 7 T HN 0.303 nan 8.240 nan 0.000 0.444 8 A N 1.949 124.771 122.820 0.003 0.000 1.898 8 A HA 0.380 4.700 4.320 0.001 0.000 0.216 8 A C 2.822 180.407 177.584 0.002 0.000 1.181 8 A CA 1.788 53.825 52.037 -0.001 0.000 0.620 8 A CB -1.378 17.620 19.000 -0.002 0.000 0.819 8 A HN 0.742 nan 8.150 nan 0.000 0.442 9 A N -0.667 122.157 122.820 0.008 0.000 1.930 9 A HA -0.037 4.283 4.320 0.001 0.000 0.217 9 A C 2.424 180.020 177.584 0.020 0.000 1.175 9 A CA 1.963 54.007 52.037 0.013 0.000 0.627 9 A CB -0.780 18.229 19.000 0.014 0.000 0.815 9 A HN 0.434 nan 8.150 nan 0.000 0.443 10 S N -0.384 115.331 115.700 0.025 0.000 2.368 10 S HA -0.159 4.311 4.470 0.001 0.000 0.225 10 S C 2.076 176.675 174.600 -0.002 0.000 1.030 10 S CA 1.691 59.905 58.200 0.023 0.000 0.999 10 S CB -0.697 62.517 63.200 0.024 0.000 0.844 10 S HN 0.843 nan 8.310 nan 0.000 0.459 11 V N 0.379 120.286 119.914 -0.012 0.000 2.427 11 V HA -0.059 4.061 4.120 0.001 0.000 0.248 11 V C 1.984 178.071 176.094 -0.011 0.000 1.051 11 V CA 1.154 63.441 62.300 -0.023 0.000 1.048 11 V CB -0.837 30.969 31.823 -0.028 0.000 0.666 11 V HN 0.325 nan 8.190 nan 0.000 0.456 12 I N 1.562 122.130 120.570 -0.003 0.000 2.226 12 I HA -0.154 4.017 4.170 0.001 0.000 0.245 12 I C 2.983 179.104 176.117 0.006 0.000 1.100 12 I CA 1.962 63.263 61.300 0.001 0.000 1.374 12 I CB -1.680 36.322 38.000 0.003 0.000 1.057 12 I HN 0.422 nan 8.210 nan 0.000 0.413 13 A N 1.041 123.868 122.820 0.011 0.000 1.883 13 A HA -0.176 4.144 4.320 0.001 0.000 0.217 13 A C 2.606 180.199 177.584 0.015 0.000 1.186 13 A CA 2.228 54.276 52.037 0.017 0.000 0.624 13 A CB -0.879 18.137 19.000 0.027 0.000 0.822 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 A N -0.180 122.644 122.820 0.006 0.000 1.908 14 A HA 0.072 4.392 4.320 0.001 0.000 0.218 14 A C 2.521 180.110 177.584 0.008 0.000 1.181 14 A CA 2.452 54.491 52.037 0.003 0.000 0.627 14 A CB -1.072 17.917 19.000 -0.017 0.000 0.818 14 A HN 1.142 nan 8.150 nan 0.000 0.445 15 A N -0.485 122.338 122.820 0.004 0.000 1.898 15 A HA 0.018 4.338 4.320 0.001 0.000 0.216 15 A C 2.164 179.755 177.584 0.011 0.000 1.181 15 A CA 1.428 53.469 52.037 0.007 0.000 0.620 15 A CB -0.550 18.452 19.000 0.003 0.000 0.819 15 A HN 0.477 nan 8.150 nan 0.000 0.442 16 L N -0.854 120.376 121.223 0.013 0.000 2.093 16 L HA -0.154 4.187 4.340 0.001 0.000 0.208 16 L C 3.090 179.973 176.870 0.021 0.000 1.085 16 L CA 0.889 55.738 54.840 0.016 0.000 0.755 16 L CB -0.613 41.455 42.059 0.016 0.000 0.904 16 L HN 0.438 nan 8.230 nan 0.000 0.435 17 A N 0.400 123.235 122.820 0.025 0.000 1.865 17 A HA -0.184 4.136 4.320 0.001 0.000 0.217 17 A C 2.305 179.908 177.584 0.031 0.000 1.191 17 A CA 2.285 54.342 52.037 0.033 0.000 0.623 17 A CB -0.916 18.107 19.000 0.038 0.000 0.826 17 A HN 0.311 nan 8.150 nan 0.000 0.444 18 V N -2.210 117.719 119.914 0.026 0.000 2.591 18 V HA 0.134 4.255 4.120 0.001 0.000 0.249 18 V C 2.314 178.417 176.094 0.016 0.000 1.053 18 V CA 1.625 63.938 62.300 0.021 0.000 1.068 18 V CB -1.539 30.296 31.823 0.021 0.000 0.689 18 V HN 0.403 nan 8.190 nan 0.000 0.462 19 G N 0.925 109.734 108.800 0.015 0.000 2.434 19 G HA2 -0.129 3.832 3.960 0.001 0.000 0.214 19 G HA3 -0.129 3.832 3.960 0.001 0.000 0.214 19 G C 1.554 176.461 174.900 0.013 0.000 1.202 19 G CA 1.240 46.347 45.100 0.012 0.000 0.788 19 G HN 0.516 nan 8.290 nan 0.000 0.539 20 I N 1.423 122.003 120.570 0.016 0.000 2.394 20 I HA -0.049 4.122 4.170 0.001 0.000 0.251 20 I C 2.934 179.063 176.117 0.020 0.000 1.136 20 I CA 0.851 62.162 61.300 0.017 0.000 1.425 20 I CB -0.339 37.673 38.000 0.020 0.000 1.079 20 I HN 0.251 nan 8.210 nan 0.000 0.425 21 G N 0.219 109.032 108.800 0.023 0.000 2.559 21 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 21 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 21 G C 1.641 176.548 174.900 0.013 0.000 1.126 21 G CA 0.939 46.054 45.100 0.025 0.000 0.778 21 G HN 0.522 nan 8.290 nan 0.000 0.543 22 S N -0.514 115.191 115.700 0.009 0.000 2.535 22 S HA 0.211 4.681 4.470 0.001 0.000 0.214 22 S C 2.057 176.660 174.600 0.005 0.000 0.980 22 S CA -0.214 57.988 58.200 0.003 0.000 0.907 22 S CB -0.058 63.143 63.200 0.002 0.000 0.790 22 S HN 0.296 nan 8.310 nan 0.000 0.510 23 I N 2.281 122.856 120.570 0.009 0.000 2.133 23 I HA -0.026 4.145 4.170 0.001 0.000 0.238 23 I C 2.924 179.047 176.117 0.010 0.000 1.074 23 I CA 1.451 62.757 61.300 0.009 0.000 1.342 23 I CB -1.050 36.957 38.000 0.011 0.000 1.053 23 I HN 0.475 nan 8.210 nan 0.000 0.404 24 G N 1.268 110.076 108.800 0.013 0.000 2.414 24 G HA2 -0.132 3.828 3.960 0.001 0.000 0.215 24 G HA3 -0.132 3.828 3.960 0.001 0.000 0.215 24 G C -0.596 174.311 174.900 0.013 0.000 1.188 24 G CA 0.658 45.767 45.100 0.015 0.000 0.783 24 G HN 0.300 nan 8.290 nan 0.000 0.537 25 P HA -0.031 nan 4.420 nan 0.000 0.216 25 P C 2.142 179.444 177.300 0.004 0.000 1.150 25 P CA 1.682 64.785 63.100 0.006 0.000 0.837 25 P CB -0.390 31.306 31.700 -0.007 0.000 0.786 26 G N -0.178 108.623 108.800 0.002 0.000 2.421 26 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 26 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 26 G C 1.501 176.403 174.900 0.004 0.000 1.171 26 G CA 0.602 45.703 45.100 0.002 0.000 0.775 26 G HN 0.219 nan 8.290 nan 0.000 0.543 27 L N 0.717 121.943 121.223 0.005 0.000 2.056 27 L HA 0.042 4.382 4.340 0.001 0.000 0.207 27 L C 3.170 180.043 176.870 0.006 0.000 1.078 27 L CA 1.055 55.898 54.840 0.005 0.000 0.749 27 L CB -0.570 41.493 42.059 0.006 0.000 0.901 27 L HN 0.328 nan 8.230 nan 0.000 0.433 28 G N -1.162 107.643 108.800 0.008 0.000 2.408 28 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 28 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 28 G C 1.495 176.400 174.900 0.008 0.000 1.150 28 G CA 0.227 45.332 45.100 0.009 0.000 0.776 28 G HN 0.364 nan 8.290 nan 0.000 0.542 29 Q N 0.011 119.816 119.800 0.009 0.000 2.124 29 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 29 Q C 2.826 178.830 176.000 0.005 0.000 0.977 29 Q CA 1.097 56.905 55.803 0.008 0.000 0.850 29 Q CB -0.332 28.409 28.738 0.006 0.000 0.901 29 Q HN 0.465 nan 8.270 nan 0.000 0.429 30 G N 0.645 109.447 108.800 0.004 0.000 2.402 30 G HA2 -0.325 3.635 3.960 0.001 0.000 0.216 30 G HA3 -0.325 3.635 3.960 0.001 0.000 0.216 30 G C 1.348 176.249 174.900 0.003 0.000 1.162 30 G CA 0.950 46.052 45.100 0.003 0.000 0.777 30 G HN 0.240 nan 8.290 nan 0.000 0.539 31 Q N 0.911 120.713 119.800 0.003 0.000 2.050 31 Q HA 0.073 4.413 4.340 0.001 0.000 0.202 31 Q C 2.644 178.644 176.000 0.001 0.000 0.980 31 Q CA 2.231 58.035 55.803 0.001 0.000 0.840 31 Q CB -0.675 28.064 28.738 0.001 0.000 0.898 31 Q HN 0.345 nan 8.270 nan 0.000 0.424 32 A N 0.324 123.145 122.820 0.001 0.000 1.898 32 A HA -0.002 4.319 4.320 0.001 0.000 0.216 32 A C 2.318 179.902 177.584 0.001 0.000 1.181 32 A CA 1.890 53.928 52.037 0.000 0.000 0.620 32 A CB -1.245 17.757 19.000 0.003 0.000 0.819 32 A HN 0.557 nan 8.150 nan 0.000 0.442 33 A N -0.500 122.322 122.820 0.003 0.000 1.933 33 A HA 0.143 4.463 4.320 0.001 0.000 0.218 33 A C 2.386 179.970 177.584 0.002 0.000 1.175 33 A CA 1.873 53.912 52.037 0.003 0.000 0.628 33 A CB -1.325 17.677 19.000 0.003 0.000 0.814 33 A HN 0.708 nan 8.150 nan 0.000 0.444 34 G N -1.093 107.708 108.800 0.001 0.000 2.418 34 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 34 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 34 G C 1.527 176.427 174.900 -0.000 0.000 1.158 34 G CA 0.928 46.029 45.100 0.000 0.000 0.771 34 G HN 0.466 nan 8.290 nan 0.000 0.545 35 Q N 0.486 120.285 119.800 -0.001 0.000 2.167 35 Q HA 0.054 4.394 4.340 0.001 0.000 0.202 35 Q C 2.909 178.908 176.000 -0.002 0.000 0.970 35 Q CA 1.199 57.001 55.803 -0.002 0.000 0.855 35 Q CB -0.558 28.178 28.738 -0.003 0.000 0.911 35 Q HN 0.463 nan 8.270 nan 0.000 0.438 36 A N 1.012 123.831 122.820 -0.001 0.000 1.877 36 A HA -0.137 4.184 4.320 0.001 0.000 0.216 36 A C 2.320 179.904 177.584 0.000 0.000 1.186 36 A CA 1.981 54.018 52.037 -0.000 0.000 0.620 36 A CB -0.802 18.198 19.000 0.001 0.000 0.822 36 A HN 0.289 nan 8.150 nan 0.000 0.443 37 V N -1.892 118.022 119.914 0.000 0.000 2.548 37 V HA -0.166 3.955 4.120 0.001 0.000 0.249 37 V C 2.114 178.208 176.094 -0.000 0.000 1.055 37 V CA 2.239 64.539 62.300 0.000 0.000 1.065 37 V CB -0.907 30.916 31.823 0.001 0.000 0.681 37 V HN 0.666 nan 8.190 nan 0.000 0.462 38 E N 1.640 121.839 120.200 -0.000 0.000 2.077 38 E HA -0.117 4.233 4.350 0.001 0.000 0.193 38 E C 2.209 178.808 176.600 -0.001 0.000 0.989 38 E CA 1.549 57.948 56.400 -0.001 0.000 0.800 38 E CB -0.621 29.078 29.700 -0.001 0.000 0.746 38 E HN 0.645 nan 8.360 nan 0.000 0.452 39 G N 1.198 109.997 108.800 -0.001 0.000 2.418 39 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 39 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 39 G C 1.592 176.491 174.900 -0.001 0.000 1.158 39 G CA 0.799 45.898 45.100 -0.001 0.000 0.771 39 G HN 0.249 nan 8.290 nan 0.000 0.545 40 I N 1.339 121.909 120.570 -0.001 0.000 2.226 40 I HA -0.165 4.005 4.170 0.001 0.000 0.245 40 I C 3.275 179.392 176.117 -0.000 0.000 1.100 40 I CA 0.934 62.234 61.300 -0.000 0.000 1.374 40 I CB -0.169 37.831 38.000 0.000 0.000 1.057 40 I HN 0.243 nan 8.210 nan 0.000 0.413 41 A N 0.673 123.493 122.820 -0.000 0.000 1.933 41 A HA -0.249 4.071 4.320 0.001 0.000 0.218 41 A C 2.432 180.016 177.584 -0.000 0.000 1.175 41 A CA 1.806 53.843 52.037 -0.000 0.000 0.628 41 A CB -0.615 18.385 19.000 -0.000 0.000 0.814 41 A HN 0.369 nan 8.150 nan 0.000 0.444 42 R N -1.421 119.079 120.500 -0.001 0.000 2.073 42 R HA -0.076 4.264 4.340 0.001 0.000 0.229 42 R C 0.557 176.856 176.300 -0.001 0.000 1.120 42 R CA 1.655 57.755 56.100 -0.001 0.000 0.967 42 R CB 0.024 30.324 30.300 -0.001 0.000 0.862 42 R HN 0.426 nan 8.270 nan 0.000 0.436 43 Q N -0.689 119.110 119.800 -0.001 0.000 3.429 43 Q HA 0.260 4.600 4.340 0.001 0.000 0.237 43 Q C -2.328 173.672 176.000 -0.000 0.000 0.932 43 Q CA -1.758 54.044 55.803 -0.001 0.000 0.731 43 Q CB 1.909 30.646 28.738 -0.001 0.000 1.383 43 Q HN 0.005 nan 8.270 nan 0.000 0.446 44 P HA -0.171 nan 4.420 nan 0.000 0.218 44 P C 0.369 177.669 177.300 0.000 0.000 1.148 44 P CA 1.200 64.300 63.100 -0.000 0.000 0.822 44 P CB 0.406 32.106 31.700 0.000 0.000 0.784 45 E N -0.747 119.453 120.200 0.000 0.000 2.333 45 E HA -0.084 4.267 4.350 0.001 0.000 0.198 45 E C 1.484 178.085 176.600 0.000 0.000 1.007 45 E CA 0.867 57.267 56.400 0.000 0.000 0.845 45 E CB -0.269 29.431 29.700 -0.000 0.000 0.766 45 E HN 0.206 nan 8.360 nan 0.000 0.507 46 A N 0.975 123.795 122.820 0.000 0.000 2.345 46 A HA -0.017 4.303 4.320 0.001 0.000 0.225 46 A C 1.752 179.336 177.584 0.000 0.000 1.243 46 A CA -0.139 51.898 52.037 -0.000 0.000 0.875 46 A CB -0.012 18.988 19.000 -0.001 0.000 0.929 46 A HN 0.111 nan 8.150 nan 0.000 0.502 47 E N 0.787 120.987 120.200 0.001 0.000 2.085 47 E HA -0.204 4.146 4.350 0.001 0.000 0.194 47 E C 1.944 178.545 176.600 0.002 0.000 0.994 47 E CA 1.613 58.014 56.400 0.001 0.000 0.801 47 E CB -0.331 29.369 29.700 0.001 0.000 0.743 47 E HN 0.509 nan 8.360 nan 0.000 0.453 48 G N 1.224 110.025 108.800 0.002 0.000 2.421 48 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 48 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 48 G C 1.645 176.547 174.900 0.004 0.000 1.171 48 G CA 1.013 46.115 45.100 0.003 0.000 0.775 48 G HN 0.250 nan 8.290 nan 0.000 0.543 49 K N -0.081 120.320 120.400 0.003 0.000 2.057 49 K HA 0.070 4.390 4.320 0.001 0.000 0.206 49 K C 2.426 179.028 176.600 0.002 0.000 1.050 49 K CA 0.868 57.156 56.287 0.002 0.000 0.935 49 K CB -0.215 32.286 32.500 0.001 0.000 0.715 49 K HN 0.320 nan 8.250 nan 0.000 0.439 50 I N 0.609 121.180 120.570 0.001 0.000 2.179 50 I HA -0.259 3.911 4.170 0.001 0.000 0.242 50 I C 2.616 178.735 176.117 0.003 0.000 1.088 50 I CA 1.084 62.385 61.300 0.001 0.000 1.357 50 I CB -0.143 37.857 38.000 0.000 0.000 1.051 50 I HN 0.076 nan 8.210 nan 0.000 0.409 51 R N 0.861 121.363 120.500 0.004 0.000 2.091 51 R HA -0.135 4.205 4.340 0.001 0.000 0.238 51 R C 2.314 178.620 176.300 0.010 0.000 1.136 51 R CA 1.721 57.825 56.100 0.006 0.000 0.959 51 R CB -0.712 29.591 30.300 0.006 0.000 0.856 51 R HN 0.439 nan 8.270 nan 0.000 0.437 52 G N -1.479 107.327 108.800 0.010 0.000 2.418 52 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 52 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 52 G C 1.327 176.238 174.900 0.018 0.000 1.158 52 G CA 1.253 46.361 45.100 0.014 0.000 0.771 52 G HN 0.336 nan 8.290 nan 0.000 0.545 53 T N 0.935 115.496 114.554 0.011 0.000 2.821 53 T HA -0.082 4.268 4.350 0.001 0.000 0.267 53 T C 2.240 176.947 174.700 0.012 0.000 1.046 53 T CA 1.090 63.194 62.100 0.008 0.000 1.139 53 T CB -0.174 68.692 68.868 -0.003 0.000 0.871 53 T HN 0.136 nan 8.240 nan 0.000 0.454 54 L N 1.022 122.252 121.223 0.011 0.000 2.046 54 L HA 0.083 4.423 4.340 0.001 0.000 0.208 54 L C 2.138 179.024 176.870 0.027 0.000 1.077 54 L CA 1.505 56.354 54.840 0.014 0.000 0.747 54 L CB -0.695 41.370 42.059 0.010 0.000 0.896 54 L HN 0.231 nan 8.230 nan 0.000 0.432 55 L N -1.152 120.088 121.223 0.028 0.000 2.046 55 L HA -0.213 4.128 4.340 0.001 0.000 0.208 55 L C 2.524 179.430 176.870 0.059 0.000 1.077 55 L CA 1.692 56.552 54.840 0.034 0.000 0.747 55 L CB -0.283 41.792 42.059 0.026 0.000 0.896 55 L HN 0.446 nan 8.230 nan 0.000 0.432 56 L N -0.654 120.613 121.223 0.075 0.000 2.012 56 L HA -0.221 4.119 4.340 0.001 0.000 0.210 56 L C 2.506 179.501 176.870 0.207 0.000 1.073 56 L CA 2.120 57.043 54.840 0.140 0.000 0.748 56 L CB -0.452 41.676 42.059 0.114 0.000 0.891 56 L HN 0.136 nan 8.230 nan 0.000 0.431 57 S N -0.344 115.421 115.700 0.108 0.000 2.368 57 S HA -0.116 4.354 4.470 0.001 0.000 0.224 57 S C 1.928 176.600 174.600 0.119 0.000 1.029 57 S CA 1.612 59.866 58.200 0.090 0.000 0.988 57 S CB -0.516 62.695 63.200 0.019 0.000 0.838 57 S HN 0.460 nan 8.310 nan 0.000 0.462 58 L N 1.139 122.409 121.223 0.078 0.000 2.131 58 L HA -0.124 4.216 4.340 0.001 0.000 0.210 58 L C 2.767 179.668 176.870 0.052 0.000 1.092 58 L CA 1.085 55.956 54.840 0.052 0.000 0.759 58 L CB -0.683 41.393 42.059 0.028 0.000 0.903 58 L HN 0.331 nan 8.230 nan 0.000 0.435 59 A N -0.183 122.679 122.820 0.069 0.000 1.898 59 A HA -0.195 4.125 4.320 0.001 0.000 0.216 59 A C 2.068 179.645 177.584 -0.013 0.000 1.181 59 A CA 1.308 53.352 52.037 0.013 0.000 0.620 59 A CB -0.793 18.208 19.000 0.003 0.000 0.819 59 A HN 0.280 nan 8.150 nan 0.000 0.442 60 F N -0.390 119.544 119.950 -0.027 0.000 2.126 60 F HA -0.200 4.328 4.527 0.001 0.000 0.299 60 F C 2.605 178.376 175.800 -0.047 0.000 1.096 60 F CA 1.947 59.932 58.000 -0.024 0.000 1.255 60 F CB -0.256 38.743 39.000 -0.003 0.000 0.997 60 F HN 0.130 nan 8.300 nan 0.000 0.479 61 M N -0.869 118.813 119.600 0.137 0.000 2.156 61 M HA -0.168 4.312 4.480 0.001 0.000 0.264 61 M C 2.130 178.411 176.300 -0.032 0.000 1.067 61 M CA 1.482 56.812 55.300 0.049 0.000 1.131 61 M CB -0.363 32.264 32.600 0.044 0.000 1.368 61 M HN -0.014 nan 8.290 nan 0.000 0.416 62 E N 0.910 121.082 120.200 -0.046 0.000 2.118 62 E HA -0.160 4.190 4.350 0.001 0.000 0.195 62 E C 1.837 178.327 176.600 -0.184 0.000 0.992 62 E CA 1.774 58.121 56.400 -0.088 0.000 0.804 62 E CB -0.107 29.552 29.700 -0.068 0.000 0.741 62 E HN 0.414 nan 8.360 nan 0.000 0.458 63 A N 0.452 123.121 122.820 -0.253 0.000 1.940 63 A HA -0.176 4.145 4.320 0.001 0.000 0.219 63 A C 2.217 179.277 177.584 -0.874 0.000 1.176 63 A CA 1.500 53.239 52.037 -0.498 0.000 0.631 63 A CB -0.746 17.983 19.000 -0.452 0.000 0.814 63 A HN 0.352 nan 8.150 nan 0.000 0.446 64 L N -0.937 119.983 121.223 -0.505 0.000 2.046 64 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0.000 1.051 71 V CA 2.052 64.379 62.300 0.045 0.000 1.036 71 V CB -1.128 30.722 31.823 0.046 0.000 0.654 71 V HN 0.568 nan 8.190 nan 0.000 0.451 72 A N -0.304 122.543 122.820 0.045 0.000 1.908 72 A HA -0.171 4.149 4.320 0.001 0.000 0.218 72 A C 2.197 179.808 177.584 0.046 0.000 1.181 72 A CA 1.879 53.937 52.037 0.035 0.000 0.627 72 A CB -0.526 18.496 19.000 0.038 0.000 0.818 72 A HN 0.518 nan 8.150 nan 0.000 0.445 73 L N -0.696 120.585 121.223 0.096 0.000 2.156 73 L HA -0.103 4.237 4.340 0.001 0.000 0.208 73 L C 2.448 179.422 176.870 0.174 0.000 1.095 73 L CA 0.611 55.571 54.840 0.200 0.000 0.770 73 L CB -0.461 41.724 42.059 0.210 0.000 0.914 73 L HN 0.233 nan 8.230 nan 0.000 0.439 74 V N 0.264 120.229 119.914 0.085 0.000 2.343 74 V HA -0.276 3.844 4.120 0.001 0.000 0.247 74 V C 2.375 178.468 176.094 -0.000 0.000 1.051 74 V CA 1.573 63.898 62.300 0.042 0.000 1.036 74 V CB -0.304 31.521 31.823 0.004 0.000 0.654 74 V HN 0.358 nan 8.190 nan 0.000 0.451 75 L N -1.060 120.155 121.223 -0.015 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