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 2sic_1_I DATA FIRST_RESID 7 DATA SEQUENCE YAPSALVLTV GKGVSATTAA PERAVTLTcA PGPSGTHPAA GSAcADLAAV DATA SEQUENCE GGDLNALTRG EDVMcPMVYD PVLLTVDGVW QGKRVSYERV FSNEcEMNAH DATA SEQUENCE GSSVFAF 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.849 175.900 -0.085 0.000 1.272 7 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 7 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 8 A N 6.359 128.919 122.820 -0.433 0.000 2.302 8 A HA 0.735 5.058 4.320 0.005 0.000 0.295 8 A C -2.776 174.565 177.584 -0.404 0.000 1.235 8 A CA -1.796 49.919 52.037 -0.536 0.000 0.876 8 A CB 0.012 18.747 19.000 -0.442 0.000 1.133 8 A HN 0.454 nan 8.150 nan 0.000 0.533 9 P HA 0.299 nan 4.420 nan 0.000 0.279 9 P C -0.622 176.558 177.300 -0.201 0.000 1.318 9 P CA 0.197 63.203 63.100 -0.157 0.000 0.819 9 P CB 0.957 32.626 31.700 -0.052 0.000 0.927 10 S N 2.021 117.624 115.700 -0.162 0.000 2.720 10 S HA 0.756 5.230 4.470 0.005 0.000 0.278 10 S C -1.329 173.219 174.600 -0.087 0.000 1.172 10 S CA -0.365 57.719 58.200 -0.192 0.000 1.019 10 S CB 0.706 63.710 63.200 -0.326 0.000 1.049 10 S HN 0.486 nan 8.310 nan 0.000 0.483 11 A N 4.310 127.108 122.820 -0.037 0.000 2.512 11 A HA 0.722 5.045 4.320 0.005 0.000 0.294 11 A C -1.826 175.778 177.584 0.032 0.000 1.054 11 A CA -0.482 51.555 52.037 -0.001 0.000 0.756 11 A CB 0.793 19.796 19.000 0.004 0.000 1.293 11 A HN 0.673 nan 8.150 nan 0.000 0.395 12 L N 1.992 123.240 121.223 0.042 0.000 2.371 12 L HA 0.854 5.197 4.340 0.005 0.000 0.262 12 L C -0.587 176.306 176.870 0.038 0.000 1.006 12 L CA -1.322 53.556 54.840 0.063 0.000 0.818 12 L CB 2.455 44.574 42.059 0.100 0.000 1.354 12 L HN 0.792 nan 8.230 nan 0.000 0.415 13 V N 0.552 120.491 119.914 0.041 0.000 2.525 13 V HA 0.631 4.754 4.120 0.005 0.000 0.299 13 V C -0.967 175.145 176.094 0.030 0.000 1.034 13 V CA -0.636 61.673 62.300 0.014 0.000 0.863 13 V CB 1.621 33.454 31.823 0.018 0.000 0.999 13 V HN 0.513 nan 8.190 nan 0.000 0.423 14 L N 5.067 126.269 121.223 -0.035 0.000 2.307 14 L HA 0.898 5.241 4.340 0.005 0.000 0.284 14 L C 0.545 177.454 176.870 0.065 0.000 1.023 14 L CA -0.034 54.798 54.840 -0.012 0.000 0.810 14 L CB 2.092 44.030 42.059 -0.203 0.000 1.231 14 L HN 1.036 nan 8.230 nan 0.000 0.423 15 T N 0.058 114.752 114.554 0.232 0.000 2.906 15 T HA 0.839 5.193 4.350 0.005 0.000 0.295 15 T C -1.138 173.720 174.700 0.264 0.000 1.075 15 T CA -0.862 61.405 62.100 0.278 0.000 1.005 15 T CB 2.034 70.977 68.868 0.125 0.000 1.136 15 T HN 0.375 nan 8.240 nan 0.000 0.498 16 V N 0.709 120.706 119.914 0.138 0.000 2.808 16 V HA 0.890 5.013 4.120 0.005 0.000 0.308 16 V C -0.219 175.839 176.094 -0.059 0.000 1.099 16 V CA 0.330 62.597 62.300 -0.055 0.000 0.920 16 V CB 1.670 33.294 31.823 -0.331 0.000 1.014 16 V HN 1.562 nan 8.190 nan 0.000 0.425 17 G N 3.897 112.662 108.800 -0.059 0.000 2.698 17 G HA2 0.531 4.494 3.960 0.005 0.000 0.293 17 G HA3 0.531 4.494 3.960 0.005 0.000 0.293 17 G C -1.878 172.985 174.900 -0.061 0.000 1.437 17 G CA -0.942 44.126 45.100 -0.053 0.000 0.852 17 G HN 0.703 nan 8.290 nan 0.000 0.499 18 K N 0.111 120.473 120.400 -0.062 0.000 2.316 18 K HA 0.651 4.974 4.320 0.005 0.000 0.289 18 K C 0.508 177.069 176.600 -0.064 0.000 1.070 18 K CA 1.115 57.358 56.287 -0.073 0.000 0.928 18 K CB 0.703 33.159 32.500 -0.072 0.000 1.039 18 K HN 1.370 nan 8.250 nan 0.000 0.480 19 G N 0.460 109.217 108.800 -0.072 0.000 2.359 19 G HA2 0.001 3.964 3.960 0.005 0.000 0.293 19 G HA3 0.001 3.964 3.960 0.005 0.000 0.293 19 G C -1.075 173.793 174.900 -0.052 0.000 1.300 19 G CA -0.500 44.566 45.100 -0.057 0.000 0.888 19 G HN 0.314 nan 8.290 nan 0.000 0.541 20 V N 0.497 120.389 119.914 -0.035 0.000 3.477 20 V HA 0.479 4.602 4.120 0.005 0.000 0.297 20 V C 0.660 176.730 176.094 -0.039 0.000 1.433 20 V CA 1.442 63.725 62.300 -0.029 0.000 1.052 20 V CB 0.238 32.063 31.823 0.004 0.000 0.895 20 V HN 1.409 nan 8.190 nan 0.000 0.438 21 S N -1.486 114.191 115.700 -0.038 0.000 2.579 21 S HA 0.738 5.211 4.470 0.005 0.000 0.272 21 S C 0.836 175.414 174.600 -0.037 0.000 1.141 21 S CA -0.061 58.114 58.200 -0.041 0.000 0.843 21 S CB 1.719 64.900 63.200 -0.032 0.000 1.122 21 S HN 0.253 nan 8.310 nan 0.000 0.468 22 A N 1.862 124.659 122.820 -0.038 0.000 1.882 22 A HA 0.035 4.358 4.320 0.005 0.000 0.220 22 A C 1.024 178.597 177.584 -0.018 0.000 1.253 22 A CA 2.212 54.232 52.037 -0.029 0.000 0.664 22 A CB -1.318 17.668 19.000 -0.024 0.000 0.838 22 A HN 1.287 nan 8.150 nan 0.000 0.460 23 T N -1.562 112.983 114.554 -0.016 0.000 3.186 23 T HA 0.537 4.891 4.350 0.005 0.000 0.320 23 T C -0.353 174.340 174.700 -0.011 0.000 0.955 23 T CA 0.128 62.221 62.100 -0.012 0.000 1.030 23 T CB 1.305 70.169 68.868 -0.006 0.000 1.013 23 T HN 0.738 nan 8.240 nan 0.000 0.454 24 T N -1.568 112.978 114.554 -0.013 0.000 5.020 24 T HA 0.395 4.748 4.350 0.005 0.000 0.320 24 T C 0.073 174.762 174.700 -0.018 0.000 0.920 24 T CA 0.004 62.096 62.100 -0.014 0.000 0.556 24 T CB -0.560 68.300 68.868 -0.013 0.000 0.781 24 T HN 0.920 nan 8.240 nan 0.000 0.483 25 A N 1.414 124.223 122.820 -0.018 0.000 2.855 25 A HA 0.881 5.204 4.320 0.005 0.000 0.313 25 A C 0.362 177.937 177.584 -0.016 0.000 1.173 25 A CA -0.191 51.833 52.037 -0.022 0.000 0.753 25 A CB 0.194 19.177 19.000 -0.029 0.000 1.200 25 A HN 1.125 nan 8.150 nan 0.000 0.442 26 A N 3.688 126.499 122.820 -0.015 0.000 2.567 26 A HA 0.505 4.828 4.320 0.005 0.000 0.240 26 A C -2.156 175.423 177.584 -0.008 0.000 1.053 26 A CA -0.421 51.611 52.037 -0.009 0.000 0.755 26 A CB -0.435 18.559 19.000 -0.010 0.000 0.978 26 A HN 0.508 nan 8.150 nan 0.000 0.507 27 P HA 0.165 nan 4.420 nan 0.000 0.279 27 P C 0.120 177.428 177.300 0.013 0.000 1.318 27 P CA -0.122 62.986 63.100 0.014 0.000 0.819 27 P CB 0.730 32.447 31.700 0.029 0.000 0.927 28 E N 3.246 123.445 120.200 -0.002 0.000 2.170 28 E HA -0.011 4.342 4.350 0.005 0.000 0.191 28 E C 0.138 176.747 176.600 0.014 0.000 0.981 28 E CA 0.320 56.717 56.400 -0.006 0.000 0.830 28 E CB 0.106 29.787 29.700 -0.031 0.000 0.775 28 E HN 0.203 nan 8.360 nan 0.000 0.470 29 R N -0.127 120.397 120.500 0.039 0.000 2.725 29 R HA 0.754 5.097 4.340 0.005 0.000 0.277 29 R C -1.676 174.782 176.300 0.263 0.000 0.987 29 R CA -0.085 56.091 56.100 0.127 0.000 0.901 29 R CB 2.544 32.894 30.300 0.084 0.000 1.207 29 R HN 0.206 nan 8.270 nan 0.000 0.463 30 A N 1.400 124.371 122.820 0.250 0.000 2.488 30 A HA 0.634 4.957 4.320 0.005 0.000 0.295 30 A C -1.278 176.312 177.584 0.010 0.000 1.045 30 A CA -0.666 51.458 52.037 0.144 0.000 0.703 30 A CB 1.190 20.236 19.000 0.078 0.000 1.271 30 A HN 0.599 nan 8.150 nan 0.000 0.400 31 V N -0.439 119.362 119.914 -0.187 0.000 3.102 31 V HA 1.000 5.123 4.120 0.005 0.000 0.312 31 V C -0.205 175.776 176.094 -0.187 0.000 1.135 31 V CA -0.147 61.998 62.300 -0.257 0.000 1.022 31 V CB 1.662 33.177 31.823 -0.513 0.000 1.056 31 V HN 1.560 nan 8.190 nan 0.000 0.436 32 T N 0.939 115.426 114.554 -0.112 0.000 2.863 32 T HA 0.820 5.173 4.350 0.005 0.000 0.285 32 T C -1.075 173.618 174.700 -0.011 0.000 1.009 32 T CA -0.574 61.498 62.100 -0.046 0.000 0.989 32 T CB 1.591 70.448 68.868 -0.018 0.000 1.004 32 T HN 1.366 nan 8.240 nan 0.000 0.455 33 L N 1.739 122.974 121.223 0.020 0.000 2.436 33 L HA 0.756 5.099 4.340 0.005 0.000 0.268 33 L C -0.961 175.924 176.870 0.025 0.000 0.974 33 L CA -0.119 54.755 54.840 0.056 0.000 0.826 33 L CB 2.506 44.641 42.059 0.126 0.000 1.291 33 L HN 0.949 nan 8.230 nan 0.000 0.406 34 T N 3.881 118.439 114.554 0.007 0.000 2.847 34 T HA 0.270 4.623 4.350 0.005 0.000 0.291 34 T C 0.468 175.143 174.700 -0.042 0.000 0.998 34 T CA -0.371 61.716 62.100 -0.022 0.000 0.967 34 T CB 1.037 69.893 68.868 -0.020 0.000 0.954 34 T HN 0.762 nan 8.240 nan 0.000 0.441 35 c N 2.131 120.683 118.600 -0.080 0.000 2.634 35 c HA 0.598 5.171 4.570 0.005 0.000 0.268 35 c C 1.498 175.510 174.090 -0.130 0.000 1.322 35 c CA -0.322 55.947 56.329 -0.101 0.000 1.737 35 c CB -0.793 41.645 42.510 -0.119 0.000 1.976 35 c HN 0.936 nan 8.230 nan 0.000 0.547 36 A N 1.551 124.284 122.820 -0.144 0.000 2.343 36 A HA 0.651 4.974 4.320 0.005 0.000 0.316 36 A C -1.286 176.257 177.584 -0.068 0.000 1.104 36 A CA -0.947 51.012 52.037 -0.131 0.000 0.768 36 A CB 0.952 19.830 19.000 -0.202 0.000 1.213 36 A HN 0.178 nan 8.150 nan 0.000 0.456 37 P HA 0.020 nan 4.420 nan 0.000 0.213 37 P C 0.904 178.173 177.300 -0.053 0.000 1.170 37 P CA 1.518 64.591 63.100 -0.045 0.000 0.889 37 P CB 0.035 31.724 31.700 -0.018 0.000 0.782 38 G N 0.552 109.329 108.800 -0.038 0.000 2.434 38 G HA2 0.495 4.458 3.960 0.005 0.000 0.330 38 G HA3 0.495 4.458 3.960 0.005 0.000 0.330 38 G C -2.728 172.149 174.900 -0.038 0.000 1.155 38 G CA -1.573 43.506 45.100 -0.035 0.000 0.917 38 G HN 0.019 nan 8.290 nan 0.000 0.493 39 P HA 0.158 nan 4.420 nan 0.000 0.269 39 P C -0.137 177.148 177.300 -0.024 0.000 1.252 39 P CA 0.086 63.165 63.100 -0.036 0.000 0.780 39 P CB 0.967 32.643 31.700 -0.039 0.000 0.829 40 S N 2.324 118.013 115.700 -0.017 0.000 2.851 40 S HA 0.945 5.418 4.470 0.005 0.000 0.313 40 S C 0.058 174.663 174.600 0.009 0.000 1.163 40 S CA -0.134 58.063 58.200 -0.004 0.000 0.850 40 S CB 1.647 64.844 63.200 -0.004 0.000 1.245 40 S HN 0.731 nan 8.310 nan 0.000 0.558 41 G N 0.107 108.917 108.800 0.017 0.000 2.331 41 G HA2 0.234 4.197 3.960 0.005 0.000 0.479 41 G HA3 0.234 4.197 3.960 0.005 0.000 0.479 41 G C -0.318 174.601 174.900 0.032 0.000 1.262 41 G CA -0.053 45.060 45.100 0.023 0.000 1.029 41 G HN 1.923 nan 8.290 nan 0.000 0.487 42 T N -2.206 112.361 114.554 0.022 0.000 3.400 42 T HA 0.615 4.968 4.350 0.005 0.000 0.364 42 T C -0.308 174.396 174.700 0.007 0.000 1.636 42 T CA 0.015 62.122 62.100 0.012 0.000 1.211 42 T CB 0.153 69.014 68.868 -0.013 0.000 1.180 42 T HN 0.938 nan 8.240 nan 0.000 0.730 43 H N 2.870 121.923 119.070 -0.029 0.000 3.108 43 H HA 0.348 4.901 4.556 -0.004 0.000 0.329 43 H C -2.041 173.292 175.328 0.008 0.000 0.978 43 H CA -2.082 53.949 56.048 -0.029 0.000 1.413 43 H CB 2.155 31.892 29.762 -0.042 0.000 1.670 43 H HN 0.145 nan 8.280 nan 0.000 0.512 44 P HA -0.060 nan 4.420 nan 0.000 0.247 44 P C -0.223 177.183 177.300 0.177 0.000 1.215 44 P CA 0.854 64.053 63.100 0.164 0.000 0.752 44 P CB 0.131 31.919 31.700 0.146 0.000 0.927 45 A N -1.486 121.468 122.820 0.223 0.000 3.346 45 A HA 0.574 4.897 4.320 0.005 0.000 0.222 45 A C 1.266 178.670 177.584 -0.300 0.000 1.138 45 A CA 0.200 52.236 52.037 -0.001 0.000 1.074 45 A CB -0.367 18.651 19.000 0.029 0.000 1.347 45 A HN 0.085 nan 8.150 nan 0.000 0.751 46 A N 0.635 123.372 122.820 -0.137 0.000 1.834 46 A HA 0.184 4.507 4.320 0.005 0.000 0.216 46 A C 2.379 179.864 177.584 -0.165 0.000 1.203 46 A CA 2.561 54.506 52.037 -0.154 0.000 0.621 46 A CB -1.329 17.655 19.000 -0.026 0.000 0.841 46 A HN 1.663 nan 8.150 nan 0.000 0.446 47 G N -0.599 108.143 108.800 -0.096 0.000 2.606 47 G HA2 -0.299 3.664 3.960 0.005 0.000 0.221 47 G HA3 -0.299 3.664 3.960 0.005 0.000 0.221 47 G C 1.825 176.673 174.900 -0.087 0.000 1.152 47 G CA 1.870 46.926 45.100 -0.073 0.000 0.765 47 G HN 0.567 nan 8.290 nan 0.000 0.595 48 S N 1.197 116.826 115.700 -0.119 0.000 2.357 48 S HA 0.143 4.616 4.470 0.005 0.000 0.221 48 S C 2.813 177.328 174.600 -0.141 0.000 1.031 48 S CA 1.154 59.285 58.200 -0.114 0.000 0.982 48 S CB -0.598 62.539 63.200 -0.105 0.000 0.853 48 S HN 0.652 nan 8.310 nan 0.000 0.458 49 A N 1.279 123.950 122.820 -0.247 0.000 1.873 49 A HA -0.207 4.116 4.320 0.005 0.000 0.218 49 A C 2.449 179.974 177.584 -0.099 0.000 1.193 49 A CA 1.841 53.740 52.037 -0.230 0.000 0.629 49 A CB -1.587 17.170 19.000 -0.405 0.000 0.826 49 A HN 0.605 nan 8.150 nan 0.000 0.447 50 c N -1.106 117.448 118.600 -0.077 0.000 2.398 50 c HA -0.081 4.492 4.570 0.005 0.000 0.276 50 c C 3.330 177.446 174.090 0.042 0.000 1.222 50 c CA 1.023 57.361 56.329 0.014 0.000 1.746 50 c CB -1.529 40.973 42.510 -0.014 0.000 2.039 50 c HN 0.716 nan 8.230 nan 0.000 0.470 51 A N 0.331 123.145 122.820 -0.010 0.000 1.902 51 A HA -0.214 4.109 4.320 0.005 0.000 0.217 51 A C 1.909 179.483 177.584 -0.017 0.000 1.181 51 A CA 2.113 54.145 52.037 -0.008 0.000 0.623 51 A CB -0.610 18.372 19.000 -0.031 0.000 0.818 51 A HN 0.626 nan 8.150 nan 0.000 0.443 52 D N -0.007 120.365 120.400 -0.048 0.000 2.097 52 D HA -0.120 4.523 4.640 0.005 0.000 0.195 52 D C 2.038 178.293 176.300 -0.074 0.000 0.989 52 D CA 1.363 55.319 54.000 -0.074 0.000 0.827 52 D CB -0.236 40.493 40.800 -0.117 0.000 0.966 52 D HN 0.454 nan 8.370 nan 0.000 0.456 53 L N 1.110 122.309 121.223 -0.039 0.000 1.994 53 L HA -0.172 4.171 4.340 0.005 0.000 0.208 53 L C 2.769 179.611 176.870 -0.046 0.000 1.071 53 L CA 1.122 55.928 54.840 -0.057 0.000 0.745 53 L CB -0.584 41.554 42.059 0.132 0.000 0.892 53 L HN -0.047 nan 8.230 nan 0.000 0.431 54 A N 0.365 123.268 122.820 0.138 0.000 1.881 54 A HA -0.326 3.997 4.320 0.005 0.000 0.219 54 A C 2.454 180.049 177.584 0.018 0.000 1.215 54 A CA 2.506 54.649 52.037 0.177 0.000 0.648 54 A CB -1.154 17.930 19.000 0.139 0.000 0.832 54 A HN 0.445 nan 8.150 nan 0.000 0.455 55 A N -0.728 122.081 122.820 -0.019 0.000 2.200 55 A HA -0.206 4.117 4.320 0.005 0.000 0.210 55 A C 1.987 179.513 177.584 -0.097 0.000 1.266 55 A CA 2.928 54.935 52.037 -0.050 0.000 0.839 55 A CB -1.548 17.420 19.000 -0.054 0.000 0.813 55 A HN 0.952 nan 8.150 nan 0.000 0.520 56 V N 0.208 120.042 119.914 -0.133 0.000 3.140 56 V HA 0.141 4.264 4.120 0.005 0.000 0.269 56 V C 1.617 177.542 176.094 -0.283 0.000 1.149 56 V CA 0.941 63.137 62.300 -0.174 0.000 1.162 56 V CB -2.287 29.436 31.823 -0.167 0.000 0.756 56 V HN 1.809 nan 8.190 nan 0.000 0.523 57 G N 0.338 108.913 108.800 -0.375 0.000 2.367 57 G HA2 0.081 4.044 3.960 0.005 0.000 0.295 57 G HA3 0.081 4.044 3.960 0.005 0.000 0.295 57 G C 0.940 175.131 174.900 -1.183 0.000 1.019 57 G CA 0.312 44.990 45.100 -0.704 0.000 1.224 57 G HN 1.698 nan 8.290 nan 0.000 0.510 58 G N -0.096 107.838 108.800 -1.443 0.000 2.196 58 G HA2 -0.310 3.653 3.960 0.005 0.000 0.268 58 G HA3 -0.310 3.653 3.960 0.005 0.000 0.268 58 G C 0.445 174.988 174.900 -0.596 0.000 0.975 58 G CA 1.069 45.345 45.100 -1.374 0.000 0.648 58 G HN 1.369 nan 8.290 nan 0.000 0.538 59 D N 1.332 121.458 120.400 -0.455 0.000 2.453 59 D HA 0.372 5.015 4.640 0.005 0.000 0.223 59 D C 1.096 177.242 176.300 -0.256 0.000 1.183 59 D CA -0.583 53.248 54.000 -0.282 0.000 0.933 59 D CB -0.168 40.506 40.800 -0.210 0.000 1.038 59 D HN 0.044 nan 8.370 nan 0.000 0.513 60 L N 3.533 124.564 121.223 -0.319 0.000 2.514 60 L HA 0.101 4.444 4.340 0.005 0.000 0.280 60 L C 1.522 178.213 176.870 -0.299 0.000 1.223 60 L CA 0.891 55.421 54.840 -0.516 0.000 0.864 60 L CB -0.139 41.231 42.059 -1.148 0.000 1.118 60 L HN 0.691 nan 8.230 nan 0.000 0.494 61 N N 0.495 119.111 118.700 -0.140 0.000 2.947 61 N HA -0.139 4.604 4.740 0.005 0.000 0.185 61 N C 0.250 175.769 175.510 0.015 0.000 1.026 61 N CA 0.759 53.831 53.050 0.036 0.000 1.028 61 N CB -0.511 38.012 38.487 0.061 0.000 0.985 61 N HN 0.659 nan 8.380 nan 0.000 0.559 62 A N 0.674 123.475 122.820 -0.031 0.000 2.795 62 A HA 0.541 4.864 4.320 0.005 0.000 0.282 62 A C -0.517 177.055 177.584 -0.020 0.000 0.964 62 A CA -0.109 51.915 52.037 -0.023 0.000 1.045 62 A CB 0.399 19.364 19.000 -0.058 0.000 1.174 62 A HN 0.092 nan 8.150 nan 0.000 0.493 63 L N 2.269 123.511 121.223 0.032 0.000 2.387 63 L HA 0.343 4.686 4.340 0.005 0.000 0.259 63 L C 0.799 177.754 176.870 0.143 0.000 1.050 63 L CA 0.116 54.981 54.840 0.042 0.000 0.922 63 L CB 0.774 42.837 42.059 0.008 0.000 1.280 63 L HN 0.420 nan 8.230 nan 0.000 0.449 64 T N 0.540 115.143 114.554 0.082 0.000 2.934 64 T HA 0.108 4.462 4.350 0.005 0.000 0.306 64 T C 1.150 175.883 174.700 0.054 0.000 1.042 64 T CA -0.100 62.050 62.100 0.083 0.000 1.145 64 T CB 0.803 69.687 68.868 0.027 0.000 0.982 64 T HN 0.634 nan 8.240 nan 0.000 0.544 65 R N 2.047 122.537 120.500 -0.017 0.000 1.361 65 R HA 0.128 4.471 4.340 0.005 0.000 0.057 65 R C 1.950 178.165 176.300 -0.142 0.000 0.432 65 R CA 1.276 57.207 56.100 -0.282 0.000 2.096 65 R CB -0.895 29.190 30.300 -0.358 0.000 0.463 65 R HN 0.873 nan 8.270 nan 0.000 0.776 66 G N -2.205 106.517 108.800 -0.130 0.000 2.765 66 G HA2 0.007 3.970 3.960 0.005 0.000 0.218 66 G HA3 0.007 3.970 3.960 0.005 0.000 0.218 66 G C 0.130 175.004 174.900 -0.043 0.000 1.271 66 G CA 0.665 45.721 45.100 -0.074 0.000 0.865 66 G HN 0.616 nan 8.290 nan 0.000 0.604 67 E N -0.740 119.440 120.200 -0.035 0.000 4.514 67 E HA -0.198 4.155 4.350 0.005 0.000 0.249 67 E C 0.876 177.468 176.600 -0.014 0.000 0.749 67 E CA 1.746 58.135 56.400 -0.018 0.000 2.189 67 E CB -1.383 28.308 29.700 -0.015 0.000 1.732 67 E HN 0.480 nan 8.360 nan 0.000 0.540 68 D N 0.065 120.455 120.400 -0.018 0.000 2.433 68 D HA 0.175 4.818 4.640 0.005 0.000 0.211 68 D C -0.062 176.230 176.300 -0.012 0.000 1.114 68 D CA 0.730 54.722 54.000 -0.013 0.000 0.837 68 D CB 1.033 41.825 40.800 -0.013 0.000 0.984 68 D HN 0.037 nan 8.370 nan 0.000 0.505 69 V N 0.238 120.142 119.914 -0.016 0.000 2.735 69 V HA 0.554 4.677 4.120 0.005 0.000 0.310 69 V C -1.098 174.990 176.094 -0.009 0.000 1.061 69 V CA -0.774 61.518 62.300 -0.013 0.000 0.913 69 V CB 1.810 33.622 31.823 -0.018 0.000 1.005 69 V HN -0.122 nan 8.190 nan 0.000 0.428 70 M N 4.922 124.520 119.600 -0.003 0.000 2.472 70 M HA 0.555 5.038 4.480 0.005 0.000 0.331 70 M C -0.763 175.541 176.300 0.006 0.000 1.170 70 M CA -0.222 55.081 55.300 0.004 0.000 1.009 70 M CB 1.654 34.258 32.600 0.006 0.000 1.672 70 M HN 0.708 nan 8.290 nan 0.000 0.453 71 c N 2.008 120.617 118.600 0.014 0.000 2.667 71 c HA 0.728 5.302 4.570 0.005 0.000 0.323 71 c C -2.020 172.083 174.090 0.023 0.000 1.214 71 c CA -0.938 55.401 56.329 0.018 0.000 1.721 71 c CB 1.746 44.272 42.510 0.028 0.000 2.275 71 c HN 0.593 nan 8.230 nan 0.000 0.491 72 P HA 0.218 nan 4.420 nan 0.000 0.272 72 P C -0.218 177.105 177.300 0.038 0.000 1.223 72 P CA 0.081 63.195 63.100 0.024 0.000 0.784 72 P CB 0.346 32.056 31.700 0.017 0.000 0.923 73 M N 1.155 120.780 119.600 0.041 0.000 3.057 73 M HA 0.113 4.596 4.480 0.005 0.000 0.246 73 M C -0.324 176.020 176.300 0.073 0.000 1.289 73 M CA -0.346 54.989 55.300 0.058 0.000 1.161 73 M CB -0.893 31.735 32.600 0.047 0.000 1.302 73 M HN 0.062 nan 8.290 nan 0.000 0.483 74 V N -0.745 119.211 119.914 0.070 0.000 2.607 74 V HA 0.237 4.360 4.120 0.005 0.000 0.289 74 V C -0.570 175.603 176.094 0.132 0.000 1.053 74 V CA -0.868 61.480 62.300 0.080 0.000 0.996 74 V CB 0.909 32.755 31.823 0.038 0.000 0.995 74 V HN 0.419 nan 8.190 nan 0.000 0.476 75 Y N 2.994 123.302 120.300 0.012 0.000 2.491 75 Y HA 0.607 5.161 4.550 0.006 0.000 0.334 75 Y C -0.409 175.496 175.900 0.009 0.000 0.969 75 Y CA -0.836 57.272 58.100 0.014 0.000 1.241 75 Y CB 0.963 39.430 38.460 0.011 0.000 1.105 75 Y HN 0.866 nan 8.280 nan 0.000 0.503 76 D N 8.691 128.830 120.400 -0.434 0.000 2.472 76 D HA 0.268 4.911 4.640 0.005 0.000 0.248 76 D C -3.024 173.055 176.300 -0.369 0.000 1.271 76 D CA -1.886 51.894 54.000 -0.367 0.000 0.888 76 D CB 1.344 42.047 40.800 -0.162 0.000 1.337 76 D HN 0.203 nan 8.370 nan 0.000 0.526 77 P HA 0.088 nan 4.420 nan 0.000 0.269 77 P C -0.491 176.715 177.300 -0.155 0.000 1.209 77 P CA -0.386 62.522 63.100 -0.319 0.000 0.776 77 P CB 1.451 32.959 31.700 -0.321 0.000 0.876 78 V N 4.102 123.977 119.914 -0.065 0.000 2.638 78 V HA 0.317 4.440 4.120 0.005 0.000 0.306 78 V C -0.520 175.586 176.094 0.020 0.000 1.052 78 V CA -0.961 61.319 62.300 -0.033 0.000 0.885 78 V CB 1.978 33.774 31.823 -0.045 0.000 0.999 78 V HN 0.352 nan 8.190 nan 0.000 0.424 79 L N 6.886 128.097 121.223 -0.020 0.000 2.282 79 L HA 0.685 5.028 4.340 0.005 0.000 0.288 79 L C -0.821 176.042 176.870 -0.013 0.000 1.033 79 L CA -0.024 54.801 54.840 -0.026 0.000 0.807 79 L CB 1.435 43.465 42.059 -0.047 0.000 1.209 79 L HN 0.669 nan 8.230 nan 0.000 0.423 80 L N 5.151 126.373 121.223 -0.002 0.000 2.322 80 L HA 0.781 5.124 4.340 0.005 0.000 0.281 80 L C -0.318 176.546 176.870 -0.011 0.000 1.014 80 L CA 0.179 55.018 54.840 -0.001 0.000 0.815 80 L CB 1.832 43.870 42.059 -0.035 0.000 1.247 80 L HN 0.819 nan 8.230 nan 0.000 0.421 81 T N 2.240 116.827 114.554 0.055 0.000 2.863 81 T HA 0.800 5.153 4.350 0.005 0.000 0.285 81 T C -0.872 173.921 174.700 0.154 0.000 1.009 81 T CA -0.696 61.446 62.100 0.070 0.000 0.989 81 T CB 1.582 70.476 68.868 0.042 0.000 1.004 81 T HN 0.410 nan 8.240 nan 0.000 0.455 82 V N 3.154 123.194 119.914 0.209 0.000 2.531 82 V HA 0.570 4.694 4.120 0.005 0.000 0.301 82 V C -1.022 175.172 176.094 0.166 0.000 1.034 82 V CA -0.717 61.715 62.300 0.220 0.000 0.865 82 V CB 1.821 33.828 31.823 0.307 0.000 0.995 82 V HN 1.021 nan 8.190 nan 0.000 0.424 83 D N 2.813 123.287 120.400 0.122 0.000 2.819 83 D HA 0.765 5.408 4.640 0.005 0.000 0.232 83 D C 0.209 176.561 176.300 0.086 0.000 1.160 83 D CA 0.228 54.286 54.000 0.097 0.000 0.858 83 D CB 2.792 43.635 40.800 0.073 0.000 1.610 83 D HN 0.887 nan 8.370 nan 0.000 0.481 84 G N -0.155 108.695 108.800 0.084 0.000 2.366 84 G HA2 0.311 4.274 3.960 0.005 0.000 0.190 84 G HA3 0.311 4.274 3.960 0.005 0.000 0.190 84 G C -1.495 173.455 174.900 0.084 0.000 1.299 84 G CA -0.028 45.116 45.100 0.075 0.000 1.056 84 G HN 0.831 nan 8.290 nan 0.000 0.468 85 V N -3.874 116.090 119.914 0.083 0.000 2.841 85 V HA 0.890 5.013 4.120 0.005 0.000 0.310 85 V C -1.532 174.631 176.094 0.116 0.000 1.090 85 V CA -0.919 61.435 62.300 0.091 0.000 0.930 85 V CB 2.084 33.933 31.823 0.044 0.000 1.014 85 V HN 1.446 nan 8.190 nan 0.000 0.425 86 W N 4.725 126.015 121.300 -0.016 0.000 2.715 86 W HA 0.605 5.270 4.660 0.008 0.000 0.331 86 W C 0.253 176.744 176.519 -0.047 0.000 1.031 86 W CA -0.301 57.025 57.345 -0.032 0.000 1.237 86 W CB 1.993 31.437 29.460 -0.028 0.000 1.378 86 W HN 1.010 nan 8.180 nan 0.000 0.454 87 Q N 4.279 123.855 119.800 -0.374 0.000 2.435 87 Q HA -0.188 4.155 4.340 0.005 0.000 0.312 87 Q C 0.771 176.733 176.000 -0.064 0.000 1.333 87 Q CA 1.722 57.382 55.803 -0.238 0.000 0.883 87 Q CB -1.449 27.344 28.738 0.091 0.000 1.170 87 Q HN 1.483 nan 8.270 nan 0.000 0.443 88 G N 0.287 109.022 108.800 -0.108 0.000 2.321 88 G HA2 -0.369 3.594 3.960 0.005 0.000 0.287 88 G HA3 -0.369 3.594 3.960 0.005 0.000 0.287 88 G C -0.034 174.887 174.900 0.034 0.000 1.018 88 G CA 0.930 46.006 45.100 -0.041 0.000 0.855 88 G HN 0.598 nan 8.290 nan 0.000 0.507 89 K N 0.127 120.580 120.400 0.087 0.000 2.323 89 K HA 0.468 4.791 4.320 0.005 0.000 0.259 89 K C 0.944 177.607 176.600 0.105 0.000 0.947 89 K CA -1.085 55.262 56.287 0.100 0.000 0.819 89 K CB 0.846 33.419 32.500 0.122 0.000 1.109 89 K HN 0.271 nan 8.250 nan 0.000 0.429 90 R N 1.635 122.182 120.500 0.079 0.000 2.679 90 R HA 0.171 4.514 4.340 0.005 0.000 0.268 90 R C -0.510 175.843 176.300 0.088 0.000 1.044 90 R CA -0.286 55.860 56.100 0.077 0.000 1.105 90 R CB 0.695 31.031 30.300 0.060 0.000 0.989 90 R HN 0.232 nan 8.270 nan 0.000 0.447 91 V N 1.515 121.486 119.914 0.096 0.000 2.686 91 V HA 0.282 4.405 4.120 0.005 0.000 0.306 91 V C -0.765 175.394 176.094 0.109 0.000 1.065 91 V CA -0.611 61.753 62.300 0.105 0.000 0.894 91 V CB 2.167 34.063 31.823 0.123 0.000 1.004 91 V HN 0.974 nan 8.190 nan 0.000 0.424 92 S N 4.184 119.956 115.700 0.119 0.000 2.461 92 S HA 0.511 4.984 4.470 0.005 0.000 0.216 92 S C -1.216 173.478 174.600 0.157 0.000 1.201 92 S CA -0.584 57.687 58.200 0.118 0.000 1.171 92 S CB 0.542 63.787 63.200 0.074 0.000 1.169 92 S HN 0.697 nan 8.310 nan 0.000 0.456 93 Y N 2.002 122.326 120.300 0.041 0.000 2.419 93 Y HA 0.723 5.275 4.550 0.005 0.000 0.328 93 Y C -0.130 175.780 175.900 0.016 0.000 1.162 93 Y CA -0.488 57.631 58.100 0.031 0.000 1.174 93 Y CB 1.244 39.739 38.460 0.059 0.000 1.228 93 Y HN 0.807 nan 8.280 nan 0.000 0.473 94 E N 6.135 126.016 120.200 -0.531 0.000 2.347 94 E HA 0.368 4.721 4.350 0.005 0.000 0.285 94 E C -1.977 174.200 176.600 -0.707 0.000 0.925 94 E CA -0.887 55.239 56.400 -0.456 0.000 0.779 94 E CB 1.611 31.180 29.700 -0.218 0.000 1.233 94 E HN 0.852 nan 8.360 nan 0.000 0.414 95 R N 3.273 123.424 120.500 -0.581 0.000 2.535 95 R HA 0.329 4.672 4.340 0.005 0.000 0.274 95 R C -1.406 174.605 176.300 -0.482 0.000 1.090 95 R CA -0.575 55.151 56.100 -0.623 0.000 0.930 95 R CB 1.838 31.629 30.300 -0.849 0.000 1.223 95 R HN 0.372 nan 8.270 nan 0.000 0.441 96 V N 1.379 121.042 119.914 -0.418 0.000 2.407 96 V HA 0.635 4.758 4.120 0.005 0.000 0.278 96 V C -0.616 175.290 176.094 -0.314 0.000 1.037 96 V CA -0.576 61.579 62.300 -0.241 0.000 0.900 96 V CB 0.750 32.502 31.823 -0.119 0.000 0.983 96 V HN 0.468 nan 8.190 nan 0.000 0.459 97 F N 1.915 121.823 119.950 -0.069 0.000 2.458 97 F HA 0.532 5.062 4.527 0.005 0.000 0.330 97 F C 1.777 177.572 175.800 -0.008 0.000 1.082 97 F CA -0.467 57.522 58.000 -0.017 0.000 0.995 97 F CB 2.053 41.046 39.000 -0.012 0.000 1.170 97 F HN 0.533 nan 8.300 nan 0.000 0.478 98 S N 1.001 116.844 115.700 0.238 0.000 2.387 98 S HA -0.182 4.291 4.470 0.005 0.000 0.230 98 S C 0.172 174.783 174.600 0.018 0.000 1.035 98 S CA 1.833 60.151 58.200 0.196 0.000 1.014 98 S CB -0.735 62.614 63.200 0.248 0.000 0.836 98 S HN 0.821 nan 8.310 nan 0.000 0.466 99 N N -1.096 117.635 118.700 0.051 0.000 3.116 99 N HA 0.227 4.970 4.740 0.005 0.000 0.244 99 N C -0.158 175.346 175.510 -0.010 0.000 1.485 99 N CA -0.709 52.330 53.050 -0.018 0.000 0.884 99 N CB 0.517 38.995 38.487 -0.015 0.000 1.415 99 N HN -0.109 nan 8.380 nan 0.000 0.524 100 E N -0.579 119.586 120.200 -0.059 0.000 2.106 100 E HA -0.162 4.191 4.350 0.005 0.000 0.192 100 E C 1.280 177.822 176.600 -0.097 0.000 0.984 100 E CA 1.364 57.701 56.400 -0.106 0.000 0.806 100 E CB -0.087 29.545 29.700 -0.113 0.000 0.750 100 E HN 0.581 nan 8.360 nan 0.000 0.458 101 c N 0.908 119.478 118.600 -0.050 0.000 2.413 101 c HA -0.144 4.429 4.570 0.005 0.000 0.276 101 c C 2.494 176.572 174.090 -0.019 0.000 1.248 101 c CA 1.442 57.754 56.329 -0.030 0.000 1.742 101 c CB -0.760 41.744 42.510 -0.009 0.000 2.017 101 c HN 0.465 nan 8.230 nan 0.000 0.481 102 E N -0.024 120.186 120.200 0.017 0.000 2.110 102 E HA -0.196 4.157 4.350 0.005 0.000 0.193 102 E C 2.193 178.807 176.600 0.023 0.000 0.988 102 E CA 1.553 58.013 56.400 0.099 0.000 0.804 102 E CB -0.421 29.420 29.700 0.234 0.000 0.745 102 E HN 0.748 nan 8.360 nan 0.000 0.458 103 M N 0.200 119.622 119.600 -0.297 0.000 2.080 103 M HA -0.220 4.263 4.480 0.005 0.000 0.260 103 M C 1.199 177.329 176.300 -0.283 0.000 1.068 103 M CA 1.933 56.700 55.300 -0.888 0.000 1.109 103 M CB -0.164 31.958 32.600 -0.797 0.000 1.342 103 M HN 0.096 nan 8.290 nan 0.000 0.405 104 N N 0.053 118.685 118.700 -0.113 0.000 2.396 104 N HA 0.002 4.745 4.740 0.005 0.000 0.180 104 N C 1.312 176.834 175.510 0.020 0.000 1.028 104 N CA 0.703 53.758 53.050 0.008 0.000 0.893 104 N CB -0.128 38.354 38.487 -0.009 0.000 0.967 104 N HN 0.404 nan 8.380 nan 0.000 0.440 105 A N 0.108 122.920 122.820 -0.014 0.000 2.238 105 A HA -0.005 4.319 4.320 0.005 0.000 0.208 105 A C 1.398 178.907 177.584 -0.125 0.000 1.177 105 A CA 0.394 52.393 52.037 -0.063 0.000 0.804 105 A CB -0.246 18.702 19.000 -0.086 0.000 0.823 105 A HN 0.308 nan 8.150 nan 0.000 0.482 106 H N -0.268 118.844 119.070 0.070 0.000 2.287 106 H HA 0.004 4.563 4.556 0.004 0.000 0.309 106 H C 2.257 177.608 175.328 0.039 0.000 1.059 106 H CA 1.484 57.623 56.048 0.152 0.000 1.357 106 H CB -0.455 29.538 29.762 0.386 0.000 1.409 106 H HN 0.457 nan 8.280 nan 0.000 0.515 107 G N -0.770 108.043 108.800 0.021 0.000 2.632 107 G HA2 -0.038 3.926 3.960 0.005 0.000 0.183 107 G HA3 -0.038 3.926 3.960 0.005 0.000 0.183 107 G C 1.384 176.224 174.900 -0.100 0.000 1.592 107 G CA 1.596 46.560 45.100 -0.227 0.000 0.880 107 G HN 0.486 nan 8.290 nan 0.000 0.399 108 S N -3.982 111.658 115.700 -0.099 0.000 3.294 108 S HA 0.035 4.508 4.470 0.005 0.000 0.195 108 S C 1.484 176.061 174.600 -0.037 0.000 0.943 108 S CA 1.138 59.304 58.200 -0.056 0.000 1.266 108 S CB -0.705 62.460 63.200 -0.059 0.000 1.152 108 S HN 0.726 nan 8.310 nan 0.000 0.386 109 S N 0.543 116.202 115.700 -0.069 0.000 2.761 109 S HA 0.273 4.746 4.470 0.005 0.000 0.273 109 S C 1.377 175.997 174.600 0.032 0.000 1.073 109 S CA 0.650 58.834 58.200 -0.027 0.000 1.048 109 S CB 0.004 63.148 63.200 -0.093 0.000 0.955 109 S HN 0.316 nan 8.310 nan 0.000 0.500 110 V N 2.026 121.870 119.914 -0.115 0.000 2.220 110 V HA -0.133 3.991 4.120 0.005 0.000 0.250 110 V C 0.784 177.069 176.094 0.319 0.000 1.056 110 V CA 1.560 63.831 62.300 -0.048 0.000 1.016 110 V CB -1.116 30.424 31.823 -0.472 0.000 0.639 110 V HN 0.602 nan 8.190 nan 0.000 0.446 111 F N 0.750 120.871 119.950 0.285 0.000 2.384 111 F HA 0.756 5.284 4.527 0.002 0.000 0.359 111 F C 0.423 176.346 175.800 0.205 0.000 1.143 111 F CA -1.103 57.075 58.000 0.297 0.000 1.216 111 F CB -0.153 38.942 39.000 0.159 0.000 1.512 111 F HN 0.049 nan 8.300 nan 0.000 0.573 112 A N 3.117 126.176 122.820 0.399 0.000 2.579 112 A HA 0.564 4.887 4.320 0.005 0.000 0.254 112 A C -0.844 176.944 177.584 0.339 0.000 0.873 112 A CA -0.255 51.947 52.037 0.275 0.000 1.106 112 A CB -0.186 18.938 19.000 0.208 0.000 1.222 112 A HN 0.562 nan 8.150 nan 0.000 0.470 113 F N 0.000 120.014 119.950 0.107 0.000 2.286 113 F HA 0.000 4.535 4.527 0.014 0.000 0.279 113 F CA 0.000 58.011 58.000 0.019 0.000 1.383 113 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574