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 1tro_1_C DATA FIRST_RESID 10 DATA SEQUENCE AMAEERHQEW LRFVDLLKNA YQNDLHLPLL NLMLTPDERE ALGTRVRIVE DATA SEQUENCE ELLRGEMSQR ELKNELGAGI ATITRGSNSL KAAPVELRQW LEEVLLKSD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.599 177.584 0.025 0.000 1.274 10 A CA 0.000 52.047 52.037 0.016 0.000 0.836 10 A CB 0.000 19.009 19.000 0.015 0.000 0.831 11 M N -1.145 118.468 119.600 0.022 0.000 2.279 11 M HA 0.126 4.578 4.480 -0.046 0.000 0.264 11 M C 1.777 178.100 176.300 0.039 0.000 1.062 11 M CA 2.146 57.462 55.300 0.027 0.000 1.099 11 M CB -0.470 32.142 32.600 0.020 0.000 1.394 11 M HN 0.470 nan 8.290 nan 0.000 0.426 12 A N 1.055 123.895 122.820 0.035 0.000 1.877 12 A HA -0.145 4.147 4.320 -0.046 0.000 0.216 12 A C 2.024 179.656 177.584 0.079 0.000 1.186 12 A CA 1.936 54.000 52.037 0.045 0.000 0.620 12 A CB -0.801 18.211 19.000 0.020 0.000 0.822 12 A HN 0.701 nan 8.150 nan 0.000 0.443 13 E N -0.776 119.463 120.200 0.065 0.000 2.118 13 E HA -0.197 4.125 4.350 -0.046 0.000 0.195 13 E C 2.066 178.746 176.600 0.134 0.000 0.992 13 E CA 1.074 57.528 56.400 0.090 0.000 0.804 13 E CB -0.055 29.679 29.700 0.057 0.000 0.741 13 E HN 0.576 nan 8.360 nan 0.000 0.458 14 E N 0.583 120.840 120.200 0.095 0.000 2.107 14 E HA -0.125 4.198 4.350 -0.046 0.000 0.191 14 E C 1.946 178.609 176.600 0.105 0.000 0.982 14 E CA 0.604 57.057 56.400 0.087 0.000 0.809 14 E CB 0.215 29.950 29.700 0.058 0.000 0.756 14 E HN 0.067 nan 8.360 nan 0.000 0.459 15 R N -0.032 120.534 120.500 0.110 0.000 2.189 15 R HA -0.077 4.235 4.340 -0.046 0.000 0.223 15 R C 2.214 178.625 176.300 0.184 0.000 1.092 15 R CA 0.623 56.794 56.100 0.118 0.000 0.989 15 R CB -0.924 29.427 30.300 0.085 0.000 0.876 15 R HN 0.429 nan 8.270 nan 0.000 0.457 16 H N 0.700 119.847 119.070 0.128 0.000 2.395 16 H HA 0.010 4.538 4.556 -0.047 0.000 0.299 16 H C 1.240 176.704 175.328 0.227 0.000 1.070 16 H CA 1.028 57.196 56.048 0.200 0.000 1.356 16 H CB 0.670 30.515 29.762 0.139 0.000 1.401 16 H HN 0.066 nan 8.280 nan 0.000 0.524 17 Q N 0.372 120.243 119.800 0.119 0.000 2.230 17 Q HA -0.073 4.239 4.340 -0.046 0.000 0.202 17 Q C 2.034 178.040 176.000 0.009 0.000 0.963 17 Q CA 0.611 56.439 55.803 0.041 0.000 0.866 17 Q CB 0.148 28.928 28.738 0.070 0.000 0.931 17 Q HN 0.591 nan 8.270 nan 0.000 0.452 18 E N -0.119 120.119 120.200 0.063 0.000 2.112 18 E HA -0.126 4.197 4.350 -0.046 0.000 0.190 18 E C 1.633 178.300 176.600 0.111 0.000 0.979 18 E CA 0.239 56.682 56.400 0.072 0.000 0.814 18 E CB -0.300 29.452 29.700 0.087 0.000 0.762 18 E HN 0.496 nan 8.360 nan 0.000 0.460 19 W N 2.041 123.324 121.300 -0.028 0.000 2.317 19 W HA -0.234 4.396 4.660 -0.050 0.000 0.318 19 W C 1.667 178.193 176.519 0.012 0.000 1.227 19 W CA 1.082 58.433 57.345 0.009 0.000 1.269 19 W CB -0.491 28.927 29.460 -0.070 0.000 1.155 19 W HN 0.004 nan 8.180 nan 0.000 0.484 20 L N 0.921 121.848 121.223 -0.493 0.000 2.042 20 L HA -0.261 4.052 4.340 -0.046 0.000 0.210 20 L C 2.942 179.586 176.870 -0.377 0.000 1.076 20 L CA 1.843 56.348 54.840 -0.559 0.000 0.749 20 L CB -0.958 40.907 42.059 -0.322 0.000 0.893 20 L HN -0.036 nan 8.230 nan 0.000 0.432 21 R N -0.703 119.679 120.500 -0.196 0.000 2.096 21 R HA -0.237 4.076 4.340 -0.046 0.000 0.240 21 R C 2.296 178.525 176.300 -0.118 0.000 1.139 21 R CA 1.986 58.016 56.100 -0.116 0.000 0.952 21 R CB -0.626 29.655 30.300 -0.031 0.000 0.854 21 R HN 0.234 nan 8.270 nan 0.000 0.436 22 F N 1.226 121.043 119.950 -0.221 0.000 2.161 22 F HA -0.195 4.304 4.527 -0.046 0.000 0.300 22 F C 1.921 177.553 175.800 -0.281 0.000 1.089 22 F CA 1.175 59.060 58.000 -0.193 0.000 1.282 22 F CB -0.354 38.588 39.000 -0.097 0.000 1.010 22 F HN -0.262 nan 8.300 nan 0.000 0.485 23 V N 0.487 119.949 119.914 -0.753 0.000 2.295 23 V HA -0.319 3.774 4.120 -0.046 0.000 0.246 23 V C 2.177 177.975 176.094 -0.494 0.000 1.049 23 V CA 2.348 64.197 62.300 -0.750 0.000 1.024 23 V CB -0.808 30.587 31.823 -0.712 0.000 0.648 23 V HN 0.301 nan 8.190 nan 0.000 0.447 24 D N -0.377 119.803 120.400 -0.367 0.000 2.104 24 D HA -0.184 4.429 4.640 -0.046 0.000 0.194 24 D C 1.949 178.124 176.300 -0.208 0.000 0.994 24 D CA 1.310 55.169 54.000 -0.236 0.000 0.830 24 D CB -0.206 40.489 40.800 -0.174 0.000 0.959 24 D HN 0.263 nan 8.370 nan 0.000 0.452 25 L N 0.095 121.184 121.223 -0.225 0.000 2.012 25 L HA -0.104 4.208 4.340 -0.046 0.000 0.210 25 L C 2.154 178.906 176.870 -0.197 0.000 1.073 25 L CA 1.431 56.174 54.840 -0.162 0.000 0.748 25 L CB -0.842 41.158 42.059 -0.099 0.000 0.891 25 L HN 0.188 nan 8.230 nan 0.000 0.431 26 L N -0.085 120.907 121.223 -0.386 0.000 2.017 26 L HA -0.241 4.071 4.340 -0.046 0.000 0.208 26 L C 2.594 179.423 176.870 -0.068 0.000 1.073 26 L CA 2.112 56.766 54.840 -0.311 0.000 0.745 26 L CB -0.905 40.802 42.059 -0.586 0.000 0.894 26 L HN 0.393 nan 8.230 nan 0.000 0.432 27 K N -0.605 119.742 120.400 -0.089 0.000 2.074 27 K HA -0.245 4.048 4.320 -0.046 0.000 0.209 27 K C 1.794 178.409 176.600 0.025 0.000 1.048 27 K CA 1.952 58.236 56.287 -0.006 0.000 0.926 27 K CB -0.175 32.270 32.500 -0.091 0.000 0.713 27 K HN 0.427 nan 8.250 nan 0.000 0.444 28 N N 0.542 119.227 118.700 -0.025 0.000 2.270 28 N HA -0.084 4.629 4.740 -0.046 0.000 0.181 28 N C 1.553 177.072 175.510 0.015 0.000 1.016 28 N CA 1.180 54.224 53.050 -0.010 0.000 0.870 28 N CB -0.315 38.153 38.487 -0.032 0.000 0.979 28 N HN 0.306 nan 8.380 nan 0.000 0.431 29 A N 0.080 122.901 122.820 0.001 0.000 1.873 29 A HA -0.126 4.167 4.320 -0.046 0.000 0.215 29 A C 1.859 179.486 177.584 0.072 0.000 1.186 29 A CA 0.945 52.981 52.037 -0.001 0.000 0.616 29 A CB -0.946 18.015 19.000 -0.066 0.000 0.823 29 A HN 0.240 nan 8.150 nan 0.000 0.442 30 Y N 0.469 120.791 120.300 0.036 0.000 2.151 30 Y HA -0.272 4.254 4.550 -0.041 0.000 0.284 30 Y C 2.699 178.613 175.900 0.023 0.000 1.166 30 Y CA 2.067 60.165 58.100 -0.002 0.000 1.163 30 Y CB -0.486 37.883 38.460 -0.152 0.000 0.974 30 Y HN 0.446 nan 8.280 nan 0.000 0.511 31 Q N -0.652 119.241 119.800 0.156 0.000 2.364 31 Q HA -0.145 4.168 4.340 -0.046 0.000 0.209 31 Q C 0.766 176.810 176.000 0.073 0.000 0.977 31 Q CA 1.105 56.957 55.803 0.082 0.000 0.885 31 Q CB -0.051 28.710 28.738 0.039 0.000 0.941 31 Q HN 0.454 nan 8.270 nan 0.000 0.464 32 N N 0.084 118.833 118.700 0.082 0.000 2.235 32 N HA 0.005 4.717 4.740 -0.046 0.000 0.231 32 N C -0.796 174.752 175.510 0.064 0.000 1.177 32 N CA 0.150 53.233 53.050 0.055 0.000 0.874 32 N CB 0.928 39.432 38.487 0.028 0.000 1.097 32 N HN 0.035 nan 8.380 nan 0.000 0.518 33 D N 0.694 121.171 120.400 0.128 0.000 2.751 33 D HA -0.179 4.433 4.640 -0.046 0.000 0.233 33 D C 0.057 176.339 176.300 -0.029 0.000 1.149 33 D CA 0.607 54.682 54.000 0.124 0.000 0.682 33 D CB -0.939 39.904 40.800 0.072 0.000 1.068 33 D HN 0.376 nan 8.370 nan 0.000 0.429 34 L N 0.070 121.275 121.223 -0.030 0.000 3.202 34 L HA 0.144 4.457 4.340 -0.046 0.000 0.278 34 L C 1.820 178.580 176.870 -0.184 0.000 1.268 34 L CA -0.477 54.288 54.840 -0.125 0.000 1.034 34 L CB 0.086 42.113 42.059 -0.052 0.000 1.407 34 L HN 0.177 nan 8.230 nan 0.000 0.581 35 H N -2.221 116.711 119.070 -0.230 0.000 2.357 35 H HA -0.090 4.440 4.556 -0.043 0.000 0.301 35 H C 1.966 177.148 175.328 -0.243 0.000 1.082 35 H CA 0.814 56.614 56.048 -0.413 0.000 1.342 35 H CB 0.060 29.210 29.762 -1.020 0.000 1.389 35 H HN 0.075 nan 8.280 nan 0.000 0.511 36 L N 1.097 122.001 121.223 -0.532 0.000 1.961 36 L HA -0.042 4.270 4.340 -0.046 0.000 0.210 36 L C -0.325 176.461 176.870 -0.140 0.000 1.072 36 L CA 1.639 56.320 54.840 -0.264 0.000 0.749 36 L CB -2.063 39.836 42.059 -0.267 0.000 0.889 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 P HA -0.177 nan 4.420 nan 0.000 0.216 37 P C 2.080 179.354 177.300 -0.043 0.000 1.153 37 P CA 1.024 64.078 63.100 -0.078 0.000 0.858 37 P CB -0.065 31.588 31.700 -0.078 0.000 0.789 38 L N -0.781 120.415 121.223 -0.046 0.000 1.990 38 L HA -0.188 4.124 4.340 -0.046 0.000 0.213 38 L C 2.305 179.208 176.870 0.056 0.000 1.072 38 L CA 1.895 56.742 54.840 0.012 0.000 0.755 38 L CB -1.417 40.649 42.059 0.012 0.000 0.889 38 L HN -0.140 nan 8.230 nan 0.000 0.432 39 L N -0.805 120.440 121.223 0.037 0.000 2.083 39 L HA -0.219 4.093 4.340 -0.046 0.000 0.209 39 L C 2.196 179.095 176.870 0.047 0.000 1.083 39 L CA 1.783 56.669 54.840 0.077 0.000 0.752 39 L CB -0.793 41.313 42.059 0.078 0.000 0.899 39 L HN 0.409 nan 8.230 nan 0.000 0.433 40 N N -0.125 118.585 118.700 0.016 0.000 2.223 40 N HA -0.203 4.510 4.740 -0.046 0.000 0.185 40 N C 1.769 177.284 175.510 0.008 0.000 1.016 40 N CA 0.807 53.861 53.050 0.008 0.000 0.863 40 N CB -0.043 38.440 38.487 -0.007 0.000 0.983 40 N HN 0.183 nan 8.380 nan 0.000 0.429 41 L N 0.274 121.505 121.223 0.012 0.000 2.095 41 L HA 0.058 4.370 4.340 -0.046 0.000 0.204 41 L C 1.793 178.665 176.870 0.004 0.000 1.080 41 L CA 1.486 56.331 54.840 0.008 0.000 0.759 41 L CB -0.168 41.900 42.059 0.014 0.000 0.914 41 L HN 0.119 nan 8.230 nan 0.000 0.439 42 M N -0.751 118.859 119.600 0.016 0.000 2.447 42 M HA 0.177 4.629 4.480 -0.046 0.000 0.264 42 M C 0.540 176.812 176.300 -0.047 0.000 1.095 42 M CA 0.633 55.913 55.300 -0.033 0.000 1.125 42 M CB -0.382 32.191 32.600 -0.044 0.000 1.389 42 M HN 0.111 nan 8.290 nan 0.000 0.459 43 L N -0.003 121.217 121.223 -0.006 0.000 2.303 43 L HA 0.401 4.713 4.340 -0.046 0.000 0.266 43 L C 0.529 177.398 176.870 -0.000 0.000 1.011 43 L CA -0.732 54.107 54.840 -0.002 0.000 0.818 43 L CB 2.030 44.109 42.059 0.033 0.000 1.326 43 L HN 0.094 nan 8.230 nan 0.000 0.435 44 T N -2.686 111.867 114.554 -0.002 0.000 2.934 44 T HA 0.347 4.670 4.350 -0.046 0.000 0.283 44 T C -2.049 172.655 174.700 0.007 0.000 1.005 44 T CA -1.830 60.270 62.100 -0.000 0.000 1.041 44 T CB 1.769 70.633 68.868 -0.005 0.000 1.042 44 T HN 0.285 nan 8.240 nan 0.000 0.505 45 P HA -0.191 nan 4.420 nan 0.000 0.218 45 P C 1.309 178.615 177.300 0.011 0.000 1.165 45 P CA 1.353 64.459 63.100 0.009 0.000 0.922 45 P CB -0.020 31.683 31.700 0.006 0.000 0.794 46 D N -0.666 119.739 120.400 0.007 0.000 2.149 46 D HA -0.200 4.413 4.640 -0.046 0.000 0.194 46 D C 1.885 178.191 176.300 0.011 0.000 1.001 46 D CA 1.304 55.308 54.000 0.007 0.000 0.849 46 D CB -0.341 40.461 40.800 0.003 0.000 0.939 46 D HN 0.382 nan 8.370 nan 0.000 0.449 47 E N 0.363 120.570 120.200 0.011 0.000 2.051 47 E HA -0.120 4.203 4.350 -0.046 0.000 0.192 47 E C 2.312 178.929 176.600 0.029 0.000 0.991 47 E CA 0.602 57.011 56.400 0.015 0.000 0.799 47 E CB 0.027 29.734 29.700 0.011 0.000 0.748 47 E HN 0.204 nan 8.360 nan 0.000 0.449 48 R N 0.909 121.428 120.500 0.032 0.000 2.091 48 R HA -0.182 4.130 4.340 -0.046 0.000 0.238 48 R C 2.224 178.547 176.300 0.037 0.000 1.136 48 R CA 1.533 57.657 56.100 0.041 0.000 0.959 48 R CB -0.239 30.084 30.300 0.039 0.000 0.856 48 R HN 0.267 nan 8.270 nan 0.000 0.437 49 E N 0.219 120.436 120.200 0.027 0.000 2.110 49 E HA -0.154 4.169 4.350 -0.046 0.000 0.193 49 E C 1.998 178.613 176.600 0.024 0.000 0.988 49 E CA 1.096 57.510 56.400 0.024 0.000 0.804 49 E CB -0.055 29.655 29.700 0.017 0.000 0.745 49 E HN 0.375 nan 8.360 nan 0.000 0.458 50 A N 0.891 123.725 122.820 0.023 0.000 1.929 50 A HA -0.096 4.197 4.320 -0.046 0.000 0.216 50 A C 2.135 179.737 177.584 0.030 0.000 1.176 50 A CA 0.780 52.830 52.037 0.021 0.000 0.628 50 A CB -0.433 18.577 19.000 0.016 0.000 0.816 50 A HN 0.115 nan 8.150 nan 0.000 0.444 51 L N -0.660 120.586 121.223 0.039 0.000 2.093 51 L HA -0.095 4.218 4.340 -0.046 0.000 0.208 51 L C 2.819 179.720 176.870 0.051 0.000 1.085 51 L CA 0.989 55.861 54.840 0.053 0.000 0.755 51 L CB -0.728 41.374 42.059 0.071 0.000 0.904 51 L HN 0.479 nan 8.230 nan 0.000 0.435 52 G N -0.683 108.145 108.800 0.046 0.000 2.440 52 G HA2 -0.254 3.679 3.960 -0.046 0.000 0.218 52 G HA3 -0.254 3.679 3.960 -0.046 0.000 0.218 52 G C 1.570 176.490 174.900 0.033 0.000 1.154 52 G CA 1.379 46.504 45.100 0.042 0.000 0.767 52 G HN 0.290 nan 8.290 nan 0.000 0.552 53 T N 0.803 115.374 114.554 0.028 0.000 2.708 53 T HA -0.091 4.231 4.350 -0.046 0.000 0.266 53 T C 2.478 177.192 174.700 0.024 0.000 1.037 53 T CA 1.218 63.331 62.100 0.023 0.000 1.146 53 T CB -0.179 68.699 68.868 0.018 0.000 0.865 53 T HN 0.296 nan 8.240 nan 0.000 0.435 54 R N 0.475 120.992 120.500 0.028 0.000 2.127 54 R HA -0.024 4.288 4.340 -0.046 0.000 0.238 54 R C 2.443 178.763 176.300 0.033 0.000 1.134 54 R CA 0.825 56.943 56.100 0.030 0.000 0.975 54 R CB -0.719 29.602 30.300 0.034 0.000 0.865 54 R HN 0.236 nan 8.270 nan 0.000 0.447 55 V N 1.116 121.053 119.914 0.038 0.000 2.427 55 V HA -0.200 3.893 4.120 -0.046 0.000 0.248 55 V C 2.402 178.510 176.094 0.023 0.000 1.051 55 V CA 1.554 63.877 62.300 0.037 0.000 1.048 55 V CB -0.406 31.444 31.823 0.044 0.000 0.666 55 V HN 0.279 nan 8.190 nan 0.000 0.456 56 R N -0.366 120.146 120.500 0.020 0.000 2.075 56 R HA -0.057 4.255 4.340 -0.046 0.000 0.232 56 R C 2.197 178.503 176.300 0.010 0.000 1.126 56 R CA 1.500 57.607 56.100 0.012 0.000 0.963 56 R CB -0.555 29.752 30.300 0.012 0.000 0.858 56 R HN 0.448 nan 8.270 nan 0.000 0.435 57 I N 0.302 120.880 120.570 0.013 0.000 2.142 57 I HA -0.266 3.877 4.170 -0.046 0.000 0.240 57 I C 2.442 178.566 176.117 0.011 0.000 1.078 57 I CA 1.210 62.517 61.300 0.012 0.000 1.343 57 I CB -0.373 37.635 38.000 0.013 0.000 1.046 57 I HN -0.099 nan 8.210 nan 0.000 0.405 58 V N 0.642 120.566 119.914 0.016 0.000 2.332 58 V HA -0.323 3.769 4.120 -0.046 0.000 0.248 58 V C 2.485 178.583 176.094 0.006 0.000 1.055 58 V CA 2.203 64.513 62.300 0.017 0.000 1.038 58 V CB -0.644 31.196 31.823 0.029 0.000 0.651 58 V HN 0.487 nan 8.190 nan 0.000 0.450 59 E N -0.252 119.948 120.200 0.001 0.000 2.051 59 E HA -0.239 4.083 4.350 -0.046 0.000 0.192 59 E C 2.217 178.811 176.600 -0.011 0.000 0.991 59 E CA 1.355 57.748 56.400 -0.012 0.000 0.799 59 E CB 0.018 29.709 29.700 -0.015 0.000 0.748 59 E HN 0.558 nan 8.360 nan 0.000 0.449 60 E N 0.470 120.667 120.200 -0.005 0.000 2.152 60 E HA -0.125 4.197 4.350 -0.046 0.000 0.192 60 E C 2.304 178.902 176.600 -0.003 0.000 0.983 60 E CA 0.453 56.850 56.400 -0.005 0.000 0.818 60 E CB -0.160 29.539 29.700 -0.002 0.000 0.758 60 E HN 0.393 nan 8.360 nan 0.000 0.467 61 L N 0.393 121.616 121.223 0.000 0.000 2.017 61 L HA -0.179 4.133 4.340 -0.046 0.000 0.208 61 L C 2.583 179.452 176.870 -0.001 0.000 1.073 61 L CA 1.025 55.866 54.840 0.002 0.000 0.745 61 L CB -0.519 41.544 42.059 0.006 0.000 0.894 61 L HN 0.121 nan 8.230 nan 0.000 0.432 62 L N -0.632 120.590 121.223 -0.003 0.000 2.083 62 L HA -0.222 4.090 4.340 -0.046 0.000 0.209 62 L C 2.844 179.707 176.870 -0.012 0.000 1.083 62 L CA 1.162 55.998 54.840 -0.007 0.000 0.752 62 L CB -0.534 41.517 42.059 -0.013 0.000 0.899 62 L HN 0.291 nan 8.230 nan 0.000 0.433 63 R N 0.629 121.121 120.500 -0.014 0.000 2.075 63 R HA -0.109 4.204 4.340 -0.046 0.000 0.232 63 R C 1.294 177.588 176.300 -0.010 0.000 1.126 63 R CA 1.112 57.203 56.100 -0.015 0.000 0.963 63 R CB -0.214 30.077 30.300 -0.016 0.000 0.858 63 R HN 0.415 nan 8.270 nan 0.000 0.435 64 G N 0.855 109.651 108.800 -0.007 0.000 2.221 64 G HA2 -0.266 3.666 3.960 -0.046 0.000 0.265 64 G HA3 -0.266 3.666 3.960 -0.046 0.000 0.265 64 G C 0.093 174.990 174.900 -0.004 0.000 1.041 64 G CA 0.714 45.811 45.100 -0.004 0.000 0.807 64 G HN 0.602 nan 8.290 nan 0.000 0.502 65 E N -1.074 119.123 120.200 -0.005 0.000 2.481 65 E HA 0.315 4.637 4.350 -0.046 0.000 0.198 65 E C 1.094 177.692 176.600 -0.003 0.000 1.027 65 E CA 0.245 56.643 56.400 -0.005 0.000 0.900 65 E CB 0.410 30.107 29.700 -0.006 0.000 0.993 65 E HN 0.635 nan 8.360 nan 0.000 0.482 66 M N 0.758 120.356 119.600 -0.003 0.000 2.591 66 M HA 0.245 4.698 4.480 -0.046 0.000 0.306 66 M C 0.004 176.303 176.300 -0.001 0.000 1.190 66 M CA -0.836 54.463 55.300 -0.002 0.000 0.889 66 M CB 2.297 34.897 32.600 -0.001 0.000 1.728 66 M HN -0.118 nan 8.290 nan 0.000 0.458 67 S N 0.663 116.363 115.700 -0.000 0.000 2.624 67 S HA 0.171 4.614 4.470 -0.046 0.000 0.263 67 S C 0.576 175.177 174.600 0.001 0.000 1.287 67 S CA -0.445 57.756 58.200 0.000 0.000 0.990 67 S CB 0.893 64.093 63.200 0.000 0.000 0.950 67 S HN 0.824 nan 8.310 nan 0.000 0.561 68 Q N 0.196 119.997 119.800 0.001 0.000 2.167 68 Q HA -0.066 4.247 4.340 -0.046 0.000 0.202 68 Q C 2.385 178.386 176.000 0.002 0.000 0.970 68 Q CA 1.138 56.942 55.803 0.002 0.000 0.855 68 Q CB -0.153 28.586 28.738 0.002 0.000 0.911 68 Q HN 0.663 nan 8.270 nan 0.000 0.438 69 R N 0.655 121.156 120.500 0.001 0.000 2.075 69 R HA -0.136 4.176 4.340 -0.046 0.000 0.232 69 R C 2.041 178.342 176.300 0.001 0.000 1.126 69 R CA 1.305 57.406 56.100 0.001 0.000 0.963 69 R CB -0.021 30.279 30.300 0.001 0.000 0.858 69 R HN 0.274 nan 8.270 nan 0.000 0.435 70 E N 0.435 120.635 120.200 0.001 0.000 2.058 70 E HA -0.227 4.096 4.350 -0.046 0.000 0.194 70 E C 1.866 178.466 176.600 0.001 0.000 0.997 70 E CA 1.186 57.587 56.400 0.001 0.000 0.801 70 E CB -0.107 29.593 29.700 0.000 0.000 0.746 70 E HN 0.080 nan 8.360 nan 0.000 0.450 71 L N 1.766 122.990 121.223 0.001 0.000 2.012 71 L HA -0.241 4.072 4.340 -0.046 0.000 0.210 71 L C 2.078 178.950 176.870 0.003 0.000 1.073 71 L CA 2.179 57.020 54.840 0.002 0.000 0.748 71 L CB -0.456 41.604 42.059 0.002 0.000 0.891 71 L HN -0.008 nan 8.230 nan 0.000 0.431 72 K N -0.823 119.579 120.400 0.003 0.000 2.097 72 K HA -0.152 4.140 4.320 -0.046 0.000 0.206 72 K C 1.688 178.290 176.600 0.003 0.000 1.049 72 K CA 2.241 58.530 56.287 0.003 0.000 0.933 72 K CB -1.124 31.377 32.500 0.003 0.000 0.717 72 K HN 0.492 nan 8.250 nan 0.000 0.442 73 N N 0.203 118.904 118.700 0.002 0.000 2.188 73 N HA -0.146 4.566 4.740 -0.046 0.000 0.184 73 N C 1.660 177.171 175.510 0.002 0.000 1.018 73 N CA 0.994 54.045 53.050 0.002 0.000 0.858 73 N CB -0.097 38.391 38.487 0.001 0.000 0.989 73 N HN 0.302 nan 8.380 nan 0.000 0.426 74 E N 1.215 121.416 120.200 0.002 0.000 2.051 74 E HA -0.080 4.242 4.350 -0.046 0.000 0.192 74 E C 1.675 178.277 176.600 0.003 0.000 0.991 74 E CA 1.056 57.458 56.400 0.002 0.000 0.799 74 E CB -0.089 29.612 29.700 0.002 0.000 0.748 74 E HN 0.322 nan 8.360 nan 0.000 0.449 75 L N -1.565 119.661 121.223 0.004 0.000 2.240 75 L HA 0.161 4.474 4.340 -0.046 0.000 0.211 75 L C 1.507 178.380 176.870 0.005 0.000 1.106 75 L CA 0.523 55.365 54.840 0.005 0.000 0.793 75 L CB -0.343 41.720 42.059 0.006 0.000 0.927 75 L HN 0.435 nan 8.230 nan 0.000 0.446 76 G N 0.492 109.294 108.800 0.004 0.000 2.160 76 G HA2 -0.211 3.722 3.960 -0.046 0.000 0.244 76 G HA3 -0.211 3.722 3.960 -0.046 0.000 0.244 76 G C 0.233 175.135 174.900 0.004 0.000 1.022 76 G CA 0.139 45.241 45.100 0.003 0.000 0.741 76 G HN 0.535 nan 8.290 nan 0.000 0.508 77 A N -0.591 122.231 122.820 0.004 0.000 2.252 77 A HA 0.922 5.215 4.320 -0.046 0.000 0.305 77 A C 1.002 178.588 177.584 0.003 0.000 1.097 77 A CA 0.346 52.385 52.037 0.004 0.000 0.849 77 A CB 0.854 19.857 19.000 0.005 0.000 1.142 77 A HN 1.748 nan 8.150 nan 0.000 0.499 78 G N -0.795 108.007 108.800 0.003 0.000 2.395 78 G HA2 0.421 4.353 3.960 -0.046 0.000 0.283 78 G HA3 0.421 4.353 3.960 -0.046 0.000 0.283 78 G C 0.621 175.522 174.900 0.002 0.000 1.178 78 G CA -0.204 44.897 45.100 0.002 0.000 0.837 78 G HN 0.761 nan 8.290 nan 0.000 0.518 79 I N 2.389 122.960 120.570 0.002 0.000 2.423 79 I HA -0.155 3.987 4.170 -0.046 0.000 0.254 79 I C 2.659 178.777 176.117 0.002 0.000 1.151 79 I CA 1.942 63.243 61.300 0.002 0.000 1.421 79 I CB 0.054 38.055 38.000 0.001 0.000 1.079 79 I HN 0.496 nan 8.210 nan 0.000 0.431 80 A N -0.863 121.958 122.820 0.001 0.000 1.972 80 A HA -0.186 4.107 4.320 -0.046 0.000 0.219 80 A C 2.297 179.882 177.584 0.002 0.000 1.169 80 A CA 2.235 54.273 52.037 0.001 0.000 0.635 80 A CB -1.253 17.747 19.000 -0.000 0.000 0.810 80 A HN 0.479 nan 8.150 nan 0.000 0.446 81 T N 0.572 115.128 114.554 0.002 0.000 2.821 81 T HA -0.080 4.243 4.350 -0.046 0.000 0.267 81 T C 1.763 176.466 174.700 0.005 0.000 1.046 81 T CA 1.292 63.394 62.100 0.004 0.000 1.139 81 T CB -0.258 68.612 68.868 0.004 0.000 0.871 81 T HN 0.333 nan 8.240 nan 0.000 0.454 82 I N 2.019 122.592 120.570 0.005 0.000 2.179 82 I HA -0.137 4.005 4.170 -0.046 0.000 0.242 82 I C 2.649 178.770 176.117 0.006 0.000 1.088 82 I CA 1.454 62.758 61.300 0.006 0.000 1.357 82 I CB -1.989 36.014 38.000 0.005 0.000 1.051 82 I HN 0.235 nan 8.210 nan 0.000 0.409 83 T N 0.804 115.361 114.554 0.004 0.000 2.737 83 T HA -0.208 4.114 4.350 -0.046 0.000 0.269 83 T C 2.108 176.811 174.700 0.005 0.000 1.040 83 T CA 1.333 63.435 62.100 0.004 0.000 1.142 83 T CB -0.224 68.646 68.868 0.003 0.000 0.861 83 T HN 0.293 nan 8.240 nan 0.000 0.456 84 R N 0.069 120.572 120.500 0.005 0.000 2.092 84 R HA -0.030 4.283 4.340 -0.046 0.000 0.231 84 R C 2.862 179.168 176.300 0.009 0.000 1.119 84 R CA 1.257 57.360 56.100 0.005 0.000 0.970 84 R CB -0.616 29.686 30.300 0.003 0.000 0.864 84 R HN 0.456 nan 8.270 nan 0.000 0.440 85 G N -0.368 108.438 108.800 0.010 0.000 2.402 85 G HA2 -0.281 3.651 3.960 -0.046 0.000 0.216 85 G HA3 -0.281 3.651 3.960 -0.046 0.000 0.216 85 G C 1.393 176.302 174.900 0.015 0.000 1.162 85 G CA 0.840 45.949 45.100 0.015 0.000 0.777 85 G HN 0.310 nan 8.290 nan 0.000 0.539 86 S N 0.663 116.369 115.700 0.011 0.000 2.353 86 S HA -0.168 4.274 4.470 -0.046 0.000 0.222 86 S C 2.247 176.854 174.600 0.012 0.000 1.035 86 S CA 1.949 60.156 58.200 0.011 0.000 1.025 86 S CB -0.547 62.658 63.200 0.008 0.000 0.902 86 S HN 0.599 nan 8.310 nan 0.000 0.440 87 N N 0.234 118.939 118.700 0.010 0.000 2.166 87 N HA -0.062 4.651 4.740 -0.046 0.000 0.186 87 N C 1.904 177.421 175.510 0.012 0.000 1.019 87 N CA 1.446 54.501 53.050 0.009 0.000 0.856 87 N CB -0.167 38.323 38.487 0.006 0.000 0.993 87 N HN 0.312 nan 8.380 nan 0.000 0.426 88 S N 0.725 116.434 115.700 0.014 0.000 2.383 88 S HA -0.035 4.408 4.470 -0.046 0.000 0.227 88 S C 1.765 176.381 174.600 0.026 0.000 1.026 88 S CA 0.599 58.811 58.200 0.020 0.000 0.981 88 S CB -0.150 63.063 63.200 0.022 0.000 0.818 88 S HN 0.187 nan 8.310 nan 0.000 0.472 89 L N 1.954 123.192 121.223 0.026 0.000 2.046 89 L HA 0.002 4.315 4.340 -0.046 0.000 0.208 89 L C 2.089 178.975 176.870 0.027 0.000 1.077 89 L CA 1.712 56.570 54.840 0.031 0.000 0.747 89 L CB -1.067 41.008 42.059 0.027 0.000 0.896 89 L HN 0.279 nan 8.230 nan 0.000 0.432 90 K N -0.842 119.570 120.400 0.021 0.000 2.280 90 K HA -0.101 4.192 4.320 -0.046 0.000 0.202 90 K C 1.798 178.409 176.600 0.019 0.000 1.047 90 K CA 1.189 57.487 56.287 0.018 0.000 0.942 90 K CB -0.076 32.432 32.500 0.013 0.000 0.739 90 K HN 0.302 nan 8.250 nan 0.000 0.457 91 A N 0.878 123.710 122.820 0.020 0.000 2.195 91 A HA 0.281 4.573 4.320 -0.046 0.000 0.210 91 A C 0.882 178.481 177.584 0.026 0.000 1.165 91 A CA 0.094 52.143 52.037 0.020 0.000 0.806 91 A CB 0.114 19.124 19.000 0.017 0.000 0.847 91 A HN 0.233 nan 8.150 nan 0.000 0.482 92 A N 1.351 124.191 122.820 0.033 0.000 2.351 92 A HA 0.569 4.861 4.320 -0.046 0.000 0.257 92 A C -2.307 175.300 177.584 0.038 0.000 1.087 92 A CA -1.419 50.642 52.037 0.041 0.000 0.798 92 A CB -0.228 18.804 19.000 0.052 0.000 1.033 92 A HN 0.245 nan 8.150 nan 0.000 0.488 93 P HA 0.092 nan 4.420 nan 0.000 0.268 93 P C 1.062 178.388 177.300 0.043 0.000 1.205 93 P CA -0.206 62.914 63.100 0.034 0.000 0.771 93 P CB 0.572 32.289 31.700 0.027 0.000 0.858 94 V N 2.650 122.586 119.914 0.036 0.000 2.324 94 V HA -0.273 3.819 4.120 -0.046 0.000 0.250 94 V C 2.546 178.675 176.094 0.057 0.000 1.060 94 V CA 2.503 64.828 62.300 0.041 0.000 1.042 94 V CB -1.210 30.631 31.823 0.031 0.000 0.650 94 V HN 0.740 nan 8.190 nan 0.000 0.450 95 E N -0.108 120.124 120.200 0.054 0.000 2.110 95 E HA -0.276 4.047 4.350 -0.046 0.000 0.193 95 E C 2.176 178.850 176.600 0.123 0.000 0.988 95 E CA 1.609 58.052 56.400 0.071 0.000 0.804 95 E CB -0.200 29.523 29.700 0.039 0.000 0.745 95 E HN 0.470 nan 8.360 nan 0.000 0.458 96 L N 1.244 122.533 121.223 0.109 0.000 2.017 96 L HA -0.135 4.178 4.340 -0.046 0.000 0.208 96 L C 2.429 179.427 176.870 0.214 0.000 1.073 96 L CA 1.825 56.771 54.840 0.176 0.000 0.745 96 L CB -0.371 41.757 42.059 0.115 0.000 0.894 96 L HN 0.009 nan 8.230 nan 0.000 0.432 97 R N -1.039 119.537 120.500 0.128 0.000 2.081 97 R HA -0.151 4.162 4.340 -0.046 0.000 0.235 97 R C 2.328 178.678 176.300 0.084 0.000 1.131 97 R CA 1.813 57.969 56.100 0.092 0.000 0.960 97 R CB -0.332 30.003 30.300 0.059 0.000 0.856 97 R HN 0.536 nan 8.270 nan 0.000 0.436 98 Q N -1.133 118.725 119.800 0.096 0.000 2.079 98 Q HA -0.214 4.098 4.340 -0.046 0.000 0.200 98 Q C 1.729 177.780 176.000 0.085 0.000 0.974 98 Q CA 1.561 57.408 55.803 0.074 0.000 0.840 98 Q CB -0.226 28.559 28.738 0.080 0.000 0.898 98 Q HN 0.415 nan 8.270 nan 0.000 0.430 99 W N 1.441 122.740 121.300 -0.002 0.000 2.317 99 W HA -0.231 4.428 4.660 -0.001 0.000 0.318 99 W C 1.587 178.104 176.519 -0.004 0.000 1.227 99 W CA 1.518 58.860 57.345 -0.005 0.000 1.269 99 W CB -0.355 29.100 29.460 -0.007 0.000 1.155 99 W HN 0.045 nan 8.180 nan 0.000 0.484 100 L N 0.329 121.506 121.223 -0.076 0.000 2.012 100 L HA -0.270 4.043 4.340 -0.046 0.000 0.210 100 L C 2.490 179.218 176.870 -0.237 0.000 1.073 100 L CA 2.015 56.711 54.840 -0.239 0.000 0.748 100 L CB -1.093 40.960 42.059 -0.010 0.000 0.891 100 L HN 0.091 nan 8.230 nan 0.000 0.431 101 E N -0.192 119.931 120.200 -0.128 0.000 2.085 101 E HA -0.287 4.035 4.350 -0.046 0.000 0.194 101 E C 2.043 178.553 176.600 -0.151 0.000 0.994 101 E CA 1.377 57.713 56.400 -0.107 0.000 0.801 101 E CB -0.118 29.550 29.700 -0.053 0.000 0.743 101 E HN 0.512 nan 8.360 nan 0.000 0.453 102 E N 0.936 121.021 120.200 -0.191 0.000 2.023 102 E HA -0.195 4.128 4.350 -0.046 0.000 0.196 102 E C 2.376 178.811 176.600 -0.276 0.000 1.003 102 E CA 2.004 58.281 56.400 -0.205 0.000 0.809 102 E CB 0.019 29.590 29.700 -0.215 0.000 0.755 102 E HN 0.212 nan 8.360 nan 0.000 0.449 103 V N -0.551 119.078 119.914 -0.475 0.000 2.358 103 V HA -0.177 3.916 4.120 -0.046 0.000 0.246 103 V C 2.275 178.197 176.094 -0.288 0.000 1.047 103 V CA 1.157 63.180 62.300 -0.461 0.000 1.035 103 V CB -0.511 30.826 31.823 -0.811 0.000 0.658 103 V HN 0.192 nan 8.190 nan 0.000 0.452 104 L N -0.219 120.852 121.223 -0.254 0.000 2.209 104 L HA 0.274 4.587 4.340 -0.046 0.000 0.207 104 L C 2.163 178.970 176.870 -0.106 0.000 1.094 104 L CA 1.464 56.212 54.840 -0.153 0.000 0.790 104 L CB -0.914 41.069 42.059 -0.128 0.000 0.932 104 L HN 0.351 nan 8.230 nan 0.000 0.447 105 L N -1.535 119.622 121.223 -0.108 0.000 2.653 105 L HA 0.154 4.467 4.340 -0.046 0.000 0.232 105 L C 0.356 177.184 176.870 -0.069 0.000 1.169 105 L CA 0.069 54.864 54.840 -0.075 0.000 0.951 105 L CB -0.126 41.895 42.059 -0.065 0.000 1.181 105 L HN 0.135 nan 8.230 nan 0.000 0.460 106 K N -1.724 118.628 120.400 -0.081 0.000 6.874 106 K HA -0.009 4.284 4.320 -0.046 0.000 0.873 106 K C 0.609 177.165 176.600 -0.073 0.000 0.884 106 K CA 0.500 56.748 56.287 -0.065 0.000 1.054 106 K CB -0.623 31.848 32.500 -0.048 0.000 2.034 106 K HN -0.141 nan 8.250 nan 0.000 1.020 107 S N -0.779 114.890 115.700 -0.053 0.000 1.706 107 S HA -0.293 4.150 4.470 -0.046 0.000 0.229 107 S C 0.408 174.982 174.600 -0.042 0.000 0.861 107 S CA 2.192 60.365 58.200 -0.045 0.000 1.488 107 S CB -1.514 61.656 63.200 -0.050 0.000 1.943 107 S HN 0.768 nan 8.310 nan 0.000 0.533 108 D N 0.000 120.364 120.400 -0.060 0.000 6.856 108 D HA 0.000 4.613 4.640 -0.046 0.000 0.175 108 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 108 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683