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 2zae_1_B DATA FIRST_RESID 11 DATA SEQUENCE EKKEKKKIAI ERIDTLFTLA ERVARYSPDL AKRYVELALE IQKKAKVKIP DATA SEQUENCE RKWKRRYCKR CHTFLIPGVN ARVRLRTKRM PHVVITCLEC GYIMRYPY 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.603 176.600 0.005 0.000 1.382 11 E CA 0.000 56.402 56.400 0.004 0.000 0.976 11 E CB 0.000 29.702 29.700 0.004 0.000 0.812 12 K N 1.583 121.986 120.400 0.006 0.000 2.148 12 K HA -0.056 4.267 4.320 0.006 0.000 0.204 12 K C 1.745 178.350 176.600 0.008 0.000 1.050 12 K CA 1.350 57.641 56.287 0.007 0.000 0.942 12 K CB 0.212 32.716 32.500 0.007 0.000 0.724 12 K HN 0.248 nan 8.250 nan 0.000 0.446 13 K N 1.091 121.496 120.400 0.008 0.000 2.063 13 K HA -0.225 4.099 4.320 0.006 0.000 0.208 13 K C 2.009 178.615 176.600 0.010 0.000 1.048 13 K CA 1.824 58.116 56.287 0.009 0.000 0.928 13 K CB -0.030 32.475 32.500 0.008 0.000 0.713 13 K HN 0.225 nan 8.250 nan 0.000 0.442 14 E N 0.562 120.767 120.200 0.008 0.000 2.051 14 E HA -0.240 4.113 4.350 0.006 0.000 0.192 14 E C 1.724 178.329 176.600 0.008 0.000 0.991 14 E CA 1.486 57.891 56.400 0.007 0.000 0.799 14 E CB 0.124 29.827 29.700 0.005 0.000 0.748 14 E HN 0.096 nan 8.360 nan 0.000 0.449 15 K N 0.280 120.684 120.400 0.007 0.000 2.148 15 K HA -0.062 4.262 4.320 0.006 0.000 0.204 15 K C 2.045 178.651 176.600 0.010 0.000 1.050 15 K CA 0.933 57.224 56.287 0.007 0.000 0.942 15 K CB 0.187 32.690 32.500 0.005 0.000 0.724 15 K HN -0.019 nan 8.250 nan 0.000 0.446 16 K N 0.428 120.836 120.400 0.013 0.000 2.103 16 K HA -0.109 4.214 4.320 0.006 0.000 0.204 16 K C 1.962 178.575 176.600 0.022 0.000 1.052 16 K CA 1.061 57.359 56.287 0.018 0.000 0.945 16 K CB -0.067 32.444 32.500 0.019 0.000 0.722 16 K HN 0.007 nan 8.250 nan 0.000 0.443 17 K N 1.621 122.032 120.400 0.019 0.000 2.002 17 K HA -0.021 4.303 4.320 0.006 0.000 0.209 17 K C 2.082 178.695 176.600 0.021 0.000 1.048 17 K CA 1.015 57.315 56.287 0.021 0.000 0.930 17 K CB -0.291 32.219 32.500 0.016 0.000 0.714 17 K HN -0.003 nan 8.250 nan 0.000 0.438 18 I N 0.793 121.371 120.570 0.014 0.000 2.163 18 I HA -0.324 3.850 4.170 0.006 0.000 0.243 18 I C 2.382 178.505 176.117 0.011 0.000 1.085 18 I CA 1.347 62.653 61.300 0.009 0.000 1.347 18 I CB -0.564 37.438 38.000 0.003 0.000 1.044 18 I HN 0.337 nan 8.210 nan 0.000 0.408 19 A N 1.234 124.062 122.820 0.014 0.000 1.892 19 A HA -0.223 4.100 4.320 0.006 0.000 0.218 19 A C 2.243 179.847 177.584 0.034 0.000 1.188 19 A CA 1.731 53.778 52.037 0.017 0.000 0.631 19 A CB -0.714 18.298 19.000 0.020 0.000 0.822 19 A HN 0.352 nan 8.150 nan 0.000 0.447 20 I N -0.136 120.462 120.570 0.047 0.000 2.252 20 I HA -0.201 3.973 4.170 0.006 0.000 0.245 20 I C 2.322 178.488 176.117 0.081 0.000 1.102 20 I CA 1.587 62.932 61.300 0.074 0.000 1.385 20 I CB -1.625 36.417 38.000 0.070 0.000 1.064 20 I HN 0.482 nan 8.210 nan 0.000 0.414 21 E N 0.445 120.677 120.200 0.054 0.000 2.110 21 E HA -0.186 4.168 4.350 0.006 0.000 0.193 21 E C 2.344 178.961 176.600 0.028 0.000 0.988 21 E CA 0.866 57.294 56.400 0.048 0.000 0.804 21 E CB -0.018 29.699 29.700 0.029 0.000 0.745 21 E HN 0.457 nan 8.360 nan 0.000 0.458 22 R N 0.421 120.925 120.500 0.007 0.000 2.066 22 R HA -0.062 4.282 4.340 0.006 0.000 0.232 22 R C 2.440 178.714 176.300 -0.042 0.000 1.131 22 R CA 0.959 57.040 56.100 -0.031 0.000 0.955 22 R CB -0.233 30.044 30.300 -0.039 0.000 0.851 22 R HN 0.191 nan 8.270 nan 0.000 0.432 23 I N 1.171 121.750 120.570 0.015 0.000 2.163 23 I HA -0.274 3.899 4.170 0.006 0.000 0.243 23 I C 2.078 178.272 176.117 0.129 0.000 1.085 23 I CA 1.513 62.854 61.300 0.069 0.000 1.347 23 I CB -0.737 37.370 38.000 0.178 0.000 1.044 23 I HN 0.181 nan 8.210 nan 0.000 0.408 24 D N 0.942 121.442 120.400 0.167 0.000 2.097 24 D HA -0.157 4.487 4.640 0.006 0.000 0.195 24 D C 2.087 178.433 176.300 0.078 0.000 0.989 24 D CA 1.736 55.885 54.000 0.248 0.000 0.827 24 D CB 0.048 41.016 40.800 0.279 0.000 0.966 24 D HN 0.166 nan 8.370 nan 0.000 0.456 25 T N 0.278 114.830 114.554 -0.004 0.000 2.652 25 T HA -0.119 4.235 4.350 0.006 0.000 0.267 25 T C 2.127 176.686 174.700 -0.234 0.000 1.039 25 T CA 1.095 63.140 62.100 -0.093 0.000 1.153 25 T CB -0.385 68.421 68.868 -0.102 0.000 0.863 25 T HN 0.150 nan 8.240 nan 0.000 0.428 26 L N -0.517 120.526 121.223 -0.300 0.000 2.083 26 L HA -0.029 4.314 4.340 0.006 0.000 0.209 26 L C 2.293 178.855 176.870 -0.514 0.000 1.083 26 L CA 1.203 55.767 54.840 -0.461 0.000 0.752 26 L CB -0.518 41.280 42.059 -0.435 0.000 0.899 26 L HN 0.190 nan 8.230 nan 0.000 0.433 27 F N -0.108 119.500 119.950 -0.570 0.000 2.206 27 F HA -0.167 4.363 4.527 0.006 0.000 0.298 27 F C 2.641 177.778 175.800 -1.105 0.000 1.090 27 F CA 1.489 58.929 58.000 -0.934 0.000 1.323 27 F CB -0.882 37.138 39.000 -1.635 0.000 1.028 27 F HN -0.034 nan 8.300 nan 0.000 0.492 28 T N 0.670 114.863 114.554 -0.601 0.000 2.708 28 T HA -0.183 4.170 4.350 0.006 0.000 0.266 28 T C 2.224 176.790 174.700 -0.225 0.000 1.037 28 T CA 1.363 63.331 62.100 -0.220 0.000 1.146 28 T CB -0.584 68.316 68.868 0.053 0.000 0.865 28 T HN 0.152 nan 8.240 nan 0.000 0.435 29 L N 0.692 121.758 121.223 -0.261 0.000 2.083 29 L HA -0.079 4.265 4.340 0.006 0.000 0.209 29 L C 3.017 179.832 176.870 -0.092 0.000 1.083 29 L CA 1.107 55.828 54.840 -0.199 0.000 0.752 29 L CB -0.650 41.152 42.059 -0.428 0.000 0.899 29 L HN 0.246 nan 8.230 nan 0.000 0.433 30 A N -0.247 122.445 122.820 -0.213 0.000 1.902 30 A HA -0.258 4.066 4.320 0.006 0.000 0.217 30 A C 2.287 179.425 177.584 -0.744 0.000 1.181 30 A CA 1.814 53.663 52.037 -0.315 0.000 0.623 30 A CB -0.495 18.296 19.000 -0.349 0.000 0.818 30 A HN 0.475 nan 8.150 nan 0.000 0.443 31 E N -0.502 119.027 120.200 -1.118 0.000 2.077 31 E HA -0.249 4.104 4.350 0.006 0.000 0.193 31 E C 2.220 178.686 176.600 -0.223 0.000 0.989 31 E CA 1.275 57.194 56.400 -0.802 0.000 0.800 31 E CB -0.049 29.464 29.700 -0.312 0.000 0.746 31 E HN 0.494 nan 8.360 nan 0.000 0.452 32 R N -0.166 120.257 120.500 -0.129 0.000 2.092 32 R HA -0.115 4.229 4.340 0.006 0.000 0.231 32 R C 2.435 178.779 176.300 0.074 0.000 1.119 32 R CA 1.441 57.549 56.100 0.013 0.000 0.970 32 R CB -0.228 30.093 30.300 0.035 0.000 0.864 32 R HN 0.301 nan 8.270 nan 0.000 0.440 33 V N -3.007 116.932 119.914 0.043 0.000 3.354 33 V HA 0.280 4.403 4.120 0.006 0.000 0.258 33 V C 1.884 177.991 176.094 0.021 0.000 1.159 33 V CA 0.971 63.337 62.300 0.111 0.000 1.125 33 V CB 0.043 31.927 31.823 0.101 0.000 0.774 33 V HN 0.187 nan 8.190 nan 0.000 0.464 34 A N 1.367 124.155 122.820 -0.053 0.000 1.940 34 A HA -0.183 4.141 4.320 0.006 0.000 0.219 34 A C 2.350 179.880 177.584 -0.089 0.000 1.176 34 A CA 2.065 54.088 52.037 -0.023 0.000 0.631 34 A CB -0.590 18.473 19.000 0.105 0.000 0.814 34 A HN 0.583 nan 8.150 nan 0.000 0.446 35 R N -2.053 118.284 120.500 -0.272 0.000 2.152 35 R HA -0.151 4.192 4.340 0.006 0.000 0.232 35 R C 1.483 177.492 176.300 -0.485 0.000 1.117 35 R CA 1.877 57.684 56.100 -0.488 0.000 0.981 35 R CB -0.307 29.468 30.300 -0.874 0.000 0.870 35 R HN 0.749 nan 8.270 nan 0.000 0.451 36 Y N -2.438 117.874 120.300 0.020 0.000 2.559 36 Y HA 0.269 4.820 4.550 0.002 0.000 0.279 36 Y C 0.778 176.675 175.900 -0.004 0.000 1.117 36 Y CA -0.202 57.903 58.100 0.008 0.000 1.263 36 Y CB 0.589 39.053 38.460 0.006 0.000 1.230 36 Y HN -0.202 nan 8.280 nan 0.000 0.528 37 S N 2.201 117.965 115.700 0.107 0.000 2.279 37 S HA 0.292 4.766 4.470 0.006 0.000 0.176 37 S C -2.273 172.315 174.600 -0.020 0.000 1.554 37 S CA -1.451 56.769 58.200 0.033 0.000 1.242 37 S CB 0.649 63.859 63.200 0.016 0.000 1.163 37 S HN -0.093 nan 8.310 nan 0.000 0.449 38 P HA -0.066 nan 4.420 nan 0.000 0.220 38 P C 0.679 177.962 177.300 -0.028 0.000 1.148 38 P CA 1.020 64.118 63.100 -0.003 0.000 0.803 38 P CB 0.191 31.902 31.700 0.019 0.000 0.782 39 D N -0.530 119.843 120.400 -0.045 0.000 2.183 39 D HA -0.084 4.560 4.640 0.006 0.000 0.203 39 D C 1.958 178.169 176.300 -0.148 0.000 0.969 39 D CA 0.594 54.553 54.000 -0.067 0.000 0.842 39 D CB -0.503 40.268 40.800 -0.048 0.000 0.957 39 D HN 0.077 nan 8.370 nan 0.000 0.484 40 L N 1.186 122.285 121.223 -0.207 0.000 2.056 40 L HA -0.017 4.327 4.340 0.006 0.000 0.207 40 L C 2.176 178.645 176.870 -0.668 0.000 1.078 40 L CA 1.475 56.060 54.840 -0.424 0.000 0.749 40 L CB -0.836 40.997 42.059 -0.376 0.000 0.901 40 L HN -0.067 nan 8.230 nan 0.000 0.433 41 A N -0.784 121.804 122.820 -0.386 0.000 1.933 41 A HA -0.268 4.056 4.320 0.006 0.000 0.218 41 A C 2.457 179.960 177.584 -0.134 0.000 1.175 41 A CA 1.964 53.854 52.037 -0.246 0.000 0.628 41 A CB -0.589 18.382 19.000 -0.048 0.000 0.814 41 A HN 0.489 nan 8.150 nan 0.000 0.444 42 K N -0.830 119.512 120.400 -0.096 0.000 2.097 42 K HA -0.132 4.191 4.320 0.006 0.000 0.205 42 K C 2.367 178.915 176.600 -0.087 0.000 1.050 42 K CA 0.877 57.151 56.287 -0.023 0.000 0.938 42 K CB -0.166 32.341 32.500 0.013 0.000 0.718 42 K HN 0.285 nan 8.250 nan 0.000 0.442 43 R N 0.234 120.632 120.500 -0.170 0.000 2.083 43 R HA -0.163 4.181 4.340 0.006 0.000 0.237 43 R C 2.056 178.310 176.300 -0.078 0.000 1.137 43 R CA 1.627 57.638 56.100 -0.149 0.000 0.951 43 R CB -0.592 29.590 30.300 -0.196 0.000 0.851 43 R HN 0.274 nan 8.270 nan 0.000 0.434 44 Y N 0.383 120.575 120.300 -0.180 0.000 2.097 44 Y HA -0.178 4.377 4.550 0.008 0.000 0.282 44 Y C 2.629 178.276 175.900 -0.423 0.000 1.152 44 Y CA 0.675 58.610 58.100 -0.274 0.000 1.136 44 Y CB -1.234 37.057 38.460 -0.282 0.000 0.975 44 Y HN -0.186 nan 8.280 nan 0.000 0.498 45 V N 0.379 120.142 119.914 -0.252 0.000 2.252 45 V HA -0.312 3.812 4.120 0.006 0.000 0.249 45 V C 2.153 177.971 176.094 -0.460 0.000 1.056 45 V CA 2.292 64.297 62.300 -0.491 0.000 1.022 45 V CB -0.682 31.036 31.823 -0.174 0.000 0.641 45 V HN 0.406 nan 8.190 nan 0.000 0.445 46 E N -0.369 119.646 120.200 -0.307 0.000 2.106 46 E HA -0.178 4.175 4.350 0.006 0.000 0.192 46 E C 2.244 178.699 176.600 -0.243 0.000 0.984 46 E CA 1.031 57.238 56.400 -0.322 0.000 0.806 46 E CB -0.157 29.408 29.700 -0.225 0.000 0.750 46 E HN 0.501 nan 8.360 nan 0.000 0.458 47 L N 0.637 121.747 121.223 -0.188 0.000 2.046 47 L HA -0.188 4.155 4.340 0.006 0.000 0.208 47 L C 2.436 179.195 176.870 -0.185 0.000 1.077 47 L CA 1.217 55.969 54.840 -0.146 0.000 0.747 47 L CB -0.308 41.694 42.059 -0.094 0.000 0.896 47 L HN 0.137 nan 8.230 nan 0.000 0.432 48 A N -0.041 122.605 122.820 -0.289 0.000 1.908 48 A HA -0.210 4.114 4.320 0.006 0.000 0.218 48 A C 2.124 179.603 177.584 -0.176 0.000 1.181 48 A CA 1.571 53.431 52.037 -0.294 0.000 0.627 48 A CB -0.686 17.942 19.000 -0.619 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.445 49 L N -1.177 119.911 121.223 -0.224 0.000 2.093 49 L HA -0.151 4.193 4.340 0.006 0.000 0.208 49 L C 2.604 179.420 176.870 -0.089 0.000 1.085 49 L CA 1.578 56.335 54.840 -0.138 0.000 0.755 49 L CB -0.466 41.458 42.059 -0.224 0.000 0.904 49 L HN 0.427 nan 8.230 nan 0.000 0.435 50 E N 0.764 120.898 120.200 -0.111 0.000 2.110 50 E HA -0.198 4.155 4.350 0.006 0.000 0.193 50 E C 2.143 178.715 176.600 -0.047 0.000 0.988 50 E CA 1.141 57.498 56.400 -0.071 0.000 0.804 50 E CB 0.027 29.681 29.700 -0.076 0.000 0.745 50 E HN 0.221 nan 8.360 nan 0.000 0.458 51 I N 1.138 121.675 120.570 -0.055 0.000 2.179 51 I HA -0.256 3.918 4.170 0.006 0.000 0.242 51 I C 2.467 178.580 176.117 -0.008 0.000 1.088 51 I CA 1.486 62.766 61.300 -0.033 0.000 1.357 51 I CB -1.350 36.625 38.000 -0.042 0.000 1.051 51 I HN 0.394 nan 8.210 nan 0.000 0.409 52 Q N 1.937 121.738 119.800 0.003 0.000 2.135 52 Q HA -0.235 4.109 4.340 0.006 0.000 0.204 52 Q C 2.081 178.098 176.000 0.028 0.000 0.981 52 Q CA 2.179 58.002 55.803 0.033 0.000 0.856 52 Q CB 0.040 28.815 28.738 0.061 0.000 0.902 52 Q HN 0.693 nan 8.270 nan 0.000 0.425 53 K N -0.796 119.614 120.400 0.015 0.000 2.314 53 K HA -0.009 4.314 4.320 0.006 0.000 0.198 53 K C 1.928 178.534 176.600 0.011 0.000 1.045 53 K CA 0.659 56.957 56.287 0.018 0.000 0.988 53 K CB 0.066 32.576 32.500 0.017 0.000 0.783 53 K HN -0.078 nan 8.250 nan 0.000 0.484 54 K N 0.726 121.128 120.400 0.003 0.000 2.062 54 K HA 0.069 4.393 4.320 0.006 0.000 0.205 54 K C 1.827 178.430 176.600 0.006 0.000 1.051 54 K CA 1.156 57.443 56.287 0.001 0.000 0.941 54 K CB 0.029 32.525 32.500 -0.007 0.000 0.719 54 K HN 0.284 nan 8.250 nan 0.000 0.440 55 A N 0.295 123.121 122.820 0.009 0.000 2.267 55 A HA 0.109 4.432 4.320 0.006 0.000 0.213 55 A C -0.142 177.453 177.584 0.019 0.000 1.192 55 A CA 0.125 52.170 52.037 0.012 0.000 0.851 55 A CB -0.049 18.958 19.000 0.013 0.000 0.881 55 A HN 0.309 nan 8.150 nan 0.000 0.494 56 K N -0.803 119.611 120.400 0.022 0.000 3.150 56 K HA -0.137 4.186 4.320 0.006 0.000 0.267 56 K C -0.084 176.535 176.600 0.032 0.000 1.028 56 K CA 0.598 56.901 56.287 0.027 0.000 0.753 56 K CB -2.383 30.131 32.500 0.022 0.000 1.288 56 K HN 0.786 nan 8.250 nan 0.000 0.473 57 V N -3.186 116.751 119.914 0.040 0.000 3.166 57 V HA 0.566 4.689 4.120 0.006 0.000 0.317 57 V C 0.314 176.444 176.094 0.061 0.000 1.136 57 V CA -1.157 61.171 62.300 0.047 0.000 1.035 57 V CB 1.978 33.830 31.823 0.048 0.000 1.110 57 V HN 0.171 nan 8.190 nan 0.000 0.450 58 K N 1.224 121.663 120.400 0.064 0.000 2.098 58 K HA 0.586 4.909 4.320 0.006 0.000 0.258 58 K C -0.661 175.999 176.600 0.100 0.000 0.973 58 K CA -0.767 55.566 56.287 0.076 0.000 0.898 58 K CB 1.366 33.903 32.500 0.061 0.000 1.057 58 K HN 0.521 nan 8.250 nan 0.000 0.447 59 I N 3.779 124.420 120.570 0.118 0.000 2.533 59 I HA 0.079 4.253 4.170 0.006 0.000 0.284 59 I C -1.972 174.208 176.117 0.105 0.000 1.109 59 I CA -2.203 59.181 61.300 0.140 0.000 1.412 59 I CB -0.001 38.087 38.000 0.147 0.000 1.396 59 I HN 0.301 nan 8.210 nan 0.000 0.543 60 P HA 0.034 nan 4.420 nan 0.000 0.262 60 P C 0.882 178.170 177.300 -0.021 0.000 1.182 60 P CA -0.217 62.928 63.100 0.075 0.000 0.761 60 P CB 0.447 32.239 31.700 0.152 0.000 0.795 61 R N 3.663 124.125 120.500 -0.062 0.000 2.139 61 R HA -0.193 4.150 4.340 0.006 0.000 0.243 61 R C 1.692 177.888 176.300 -0.174 0.000 1.145 61 R CA 1.832 57.875 56.100 -0.094 0.000 0.976 61 R CB -0.452 29.796 30.300 -0.087 0.000 0.866 61 R HN 0.592 nan 8.270 nan 0.000 0.449 62 K N -2.038 118.183 120.400 -0.298 0.000 2.439 62 K HA -0.100 4.224 4.320 0.006 0.000 0.197 62 K C 1.531 177.825 176.600 -0.510 0.000 1.041 62 K CA 1.241 57.246 56.287 -0.470 0.000 0.970 62 K CB -0.295 31.805 32.500 -0.667 0.000 0.773 62 K HN 0.224 nan 8.250 nan 0.000 0.479 63 W N 1.788 122.982 121.300 -0.176 0.000 2.993 63 W HA 0.173 4.837 4.660 0.006 0.000 0.290 63 W C 1.503 177.854 176.519 -0.280 0.000 1.203 63 W CA -0.495 56.653 57.345 -0.328 0.000 1.582 63 W CB 0.541 29.528 29.460 -0.789 0.000 1.033 63 W HN 0.036 nan 8.180 nan 0.000 0.594 64 K N 1.388 121.796 120.400 0.014 0.000 2.362 64 K HA -0.014 4.310 4.320 0.006 0.000 0.200 64 K C 1.280 177.856 176.600 -0.040 0.000 1.046 64 K CA 1.025 57.359 56.287 0.078 0.000 0.952 64 K CB -0.281 32.258 32.500 0.066 0.000 0.753 64 K HN 0.146 nan 8.250 nan 0.000 0.466 65 R N 0.494 120.913 120.500 -0.135 0.000 2.468 65 R HA 0.265 4.609 4.340 0.006 0.000 0.280 65 R C 0.973 177.189 176.300 -0.141 0.000 0.963 65 R CA -0.333 55.644 56.100 -0.205 0.000 1.083 65 R CB 0.227 30.227 30.300 -0.499 0.000 1.200 65 R HN 0.051 nan 8.270 nan 0.000 0.541 66 R N 0.756 121.217 120.500 -0.065 0.000 2.362 66 R HA 0.112 4.455 4.340 0.006 0.000 0.227 66 R C -0.450 175.706 176.300 -0.240 0.000 0.905 66 R CA 0.106 56.113 56.100 -0.155 0.000 1.067 66 R CB 0.333 30.631 30.300 -0.003 0.000 1.078 66 R HN 0.255 nan 8.270 nan 0.000 0.516 67 Y N -3.180 117.098 120.300 -0.037 0.000 2.485 67 Y HA 0.406 4.959 4.550 0.005 0.000 0.345 67 Y C -0.214 175.762 175.900 0.128 0.000 0.998 67 Y CA -1.900 56.245 58.100 0.075 0.000 1.059 67 Y CB 0.611 39.269 38.460 0.328 0.000 1.234 67 Y HN -0.207 nan 8.280 nan 0.000 0.461 68 C N 5.286 124.667 119.300 0.135 0.000 2.657 68 C HA 0.146 4.609 4.460 0.006 0.000 0.404 68 C C 1.411 176.458 174.990 0.095 0.000 1.369 68 C CA -0.208 58.863 59.018 0.088 0.000 1.665 68 C CB -0.926 26.878 27.740 0.106 0.000 2.453 68 C HN 1.091 nan 8.230 nan 0.000 0.599 69 K N 2.967 123.366 120.400 -0.002 0.000 2.362 69 K HA -0.123 4.201 4.320 0.006 0.000 0.200 69 K C 2.077 178.539 176.600 -0.232 0.000 1.046 69 K CA 1.028 57.325 56.287 0.016 0.000 0.952 69 K CB 0.092 32.625 32.500 0.055 0.000 0.753 69 K HN 0.650 nan 8.250 nan 0.000 0.466 70 R N 0.905 121.140 120.500 -0.442 0.000 2.064 70 R HA -0.050 4.294 4.340 0.006 0.000 0.221 70 R C 2.131 178.147 176.300 -0.473 0.000 1.136 70 R CA 1.742 57.474 56.100 -0.614 0.000 0.980 70 R CB -0.618 29.124 30.300 -0.929 0.000 0.876 70 R HN 0.336 nan 8.270 nan 0.000 0.437 71 C N -1.685 117.430 119.300 -0.308 0.000 3.070 71 C HA 0.479 4.942 4.460 0.006 0.000 0.280 71 C C 0.249 175.179 174.990 -0.099 0.000 1.264 71 C CA 0.197 59.091 59.018 -0.207 0.000 1.690 71 C CB -1.201 26.500 27.740 -0.065 0.000 2.049 71 C HN 0.828 nan 8.230 nan 0.000 0.636 72 H N 0.072 119.228 119.070 0.142 0.000 3.211 72 H HA -0.153 4.406 4.556 0.005 0.000 0.240 72 H C 0.302 175.739 175.328 0.182 0.000 1.148 72 H CA 0.767 56.940 56.048 0.208 0.000 1.160 72 H CB -2.295 27.530 29.762 0.106 0.000 1.232 72 H HN 0.551 nan 8.280 nan 0.000 0.321 73 T N 0.928 115.618 114.554 0.227 0.000 2.933 73 T HA 0.019 4.372 4.350 0.006 0.000 0.306 73 T C 0.245 175.111 174.700 0.277 0.000 1.045 73 T CA 0.091 62.310 62.100 0.199 0.000 1.143 73 T CB 0.245 69.190 68.868 0.129 0.000 1.003 73 T HN 0.239 nan 8.240 nan 0.000 0.540 74 F N 4.009 124.058 119.950 0.164 0.000 2.456 74 F HA 0.385 4.915 4.527 0.005 0.000 0.358 74 F C -0.120 175.778 175.800 0.163 0.000 1.095 74 F CA -0.833 57.290 58.000 0.204 0.000 1.216 74 F CB 0.302 39.396 39.000 0.157 0.000 1.125 74 F HN 0.362 nan 8.300 nan 0.000 0.549 75 L N 7.880 128.865 121.223 -0.397 0.000 2.260 75 L HA 0.326 4.669 4.340 0.006 0.000 0.289 75 L C -0.782 176.047 176.870 -0.068 0.000 1.057 75 L CA -0.532 54.211 54.840 -0.162 0.000 0.811 75 L CB 0.740 42.708 42.059 -0.151 0.000 1.184 75 L HN 0.474 nan 8.230 nan 0.000 0.429 76 I N 5.442 126.070 120.570 0.096 0.000 2.337 76 I HA 0.310 4.483 4.170 0.006 0.000 0.285 76 I C -2.197 173.957 176.117 0.062 0.000 1.041 76 I CA -1.888 59.489 61.300 0.128 0.000 1.199 76 I CB 0.929 39.018 38.000 0.148 0.000 1.370 76 I HN 0.295 nan 8.210 nan 0.000 0.470 77 P HA 0.099 nan 4.420 nan 0.000 0.261 77 P C 1.051 178.366 177.300 0.025 0.000 1.183 77 P CA 0.792 63.906 63.100 0.025 0.000 0.761 77 P CB 0.623 32.334 31.700 0.019 0.000 0.785 78 G N 1.369 110.179 108.800 0.016 0.000 2.217 78 G HA2 -0.272 3.692 3.960 0.006 0.000 0.246 78 G HA3 -0.272 3.692 3.960 0.006 0.000 0.246 78 G C 0.668 175.576 174.900 0.015 0.000 0.990 78 G CA 0.323 45.431 45.100 0.013 0.000 0.627 78 G HN 0.411 nan 8.290 nan 0.000 0.522 79 V N 0.771 120.697 119.914 0.020 0.000 2.939 79 V HA 0.210 4.334 4.120 0.006 0.000 0.228 79 V C 1.612 177.717 176.094 0.019 0.000 1.162 79 V CA 1.644 63.953 62.300 0.015 0.000 1.222 79 V CB 0.054 31.881 31.823 0.008 0.000 1.053 79 V HN 0.580 nan 8.190 nan 0.000 0.504 80 N N 0.854 119.572 118.700 0.030 0.000 2.282 80 N HA 0.496 5.239 4.740 0.006 0.000 0.240 80 N C -0.422 175.106 175.510 0.030 0.000 1.182 80 N CA 0.518 53.587 53.050 0.032 0.000 0.874 80 N CB 1.116 39.631 38.487 0.046 0.000 1.126 80 N HN 0.454 nan 8.380 nan 0.000 0.516 81 A N 0.136 122.970 122.820 0.022 0.000 2.547 81 A HA 0.643 4.967 4.320 0.006 0.000 0.297 81 A C -1.222 176.365 177.584 0.006 0.000 1.056 81 A CA -0.900 51.146 52.037 0.014 0.000 0.688 81 A CB 1.699 20.704 19.000 0.009 0.000 1.282 81 A HN 0.234 nan 8.150 nan 0.000 0.400 82 R N 1.898 122.398 120.500 -0.001 0.000 2.338 82 R HA 0.645 4.988 4.340 0.006 0.000 0.317 82 R C -1.686 174.606 176.300 -0.014 0.000 0.968 82 R CA -0.261 55.834 56.100 -0.009 0.000 0.849 82 R CB 1.183 31.476 30.300 -0.013 0.000 1.128 82 R HN 0.489 nan 8.270 nan 0.000 0.448 83 V N 5.780 125.684 119.914 -0.017 0.000 2.409 83 V HA 0.551 4.674 4.120 0.006 0.000 0.291 83 V C -0.269 175.798 176.094 -0.045 0.000 1.020 83 V CA -0.861 61.425 62.300 -0.023 0.000 0.848 83 V CB 1.497 33.309 31.823 -0.017 0.000 0.990 83 V HN 0.721 nan 8.190 nan 0.000 0.430 84 R N 3.795 124.257 120.500 -0.064 0.000 2.686 84 R HA 0.563 4.907 4.340 0.006 0.000 0.286 84 R C -1.135 175.075 176.300 -0.150 0.000 0.969 84 R CA -0.789 55.252 56.100 -0.099 0.000 0.898 84 R CB 2.641 32.880 30.300 -0.101 0.000 1.183 84 R HN 0.615 nan 8.270 nan 0.000 0.456 85 L N 3.613 124.727 121.223 -0.183 0.000 2.264 85 L HA 0.403 4.746 4.340 0.006 0.000 0.289 85 L C -0.467 176.238 176.870 -0.275 0.000 1.044 85 L CA -0.490 54.189 54.840 -0.269 0.000 0.807 85 L CB 0.425 42.295 42.059 -0.315 0.000 1.192 85 L HN 0.253 nan 8.230 nan 0.000 0.425 86 R N 3.005 123.284 120.500 -0.368 0.000 2.409 86 R HA 0.270 4.614 4.340 0.006 0.000 0.313 86 R C 0.059 176.215 176.300 -0.241 0.000 0.953 86 R CA -0.327 55.567 56.100 -0.342 0.000 0.849 86 R CB 1.615 31.611 30.300 -0.506 0.000 1.171 86 R HN 0.581 nan 8.270 nan 0.000 0.458 87 T N 0.686 115.169 114.554 -0.117 0.000 3.087 87 T HA 0.025 4.378 4.350 0.006 0.000 0.283 87 T C 1.261 175.969 174.700 0.013 0.000 0.956 87 T CA 0.117 62.198 62.100 -0.031 0.000 0.894 87 T CB 0.334 69.170 68.868 -0.054 0.000 1.160 87 T HN 0.595 nan 8.240 nan 0.000 0.532 88 K N 0.465 120.865 120.400 0.001 0.000 2.211 88 K HA 0.021 4.344 4.320 0.006 0.000 0.203 88 K C 1.839 178.457 176.600 0.029 0.000 1.050 88 K CA 0.848 57.142 56.287 0.011 0.000 0.945 88 K CB 0.170 32.670 32.500 0.001 0.000 0.732 88 K HN 0.255 nan 8.250 nan 0.000 0.451 89 R N -0.760 119.769 120.500 0.049 0.000 2.242 89 R HA 0.287 4.631 4.340 0.006 0.000 0.138 89 R C -0.109 176.232 176.300 0.070 0.000 2.004 89 R CA -0.446 55.685 56.100 0.052 0.000 1.618 89 R CB 0.119 30.447 30.300 0.047 0.000 1.371 89 R HN 0.022 nan 8.270 nan 0.000 0.480 90 M N 3.452 123.111 119.600 0.099 0.000 2.061 90 M HA 0.302 4.785 4.480 0.006 0.000 0.346 90 M C -2.407 174.041 176.300 0.247 0.000 1.112 90 M CA -2.624 52.742 55.300 0.110 0.000 1.021 90 M CB 1.602 34.220 32.600 0.031 0.000 1.530 90 M HN -0.051 nan 8.290 nan 0.000 0.437 91 P HA 0.113 nan 4.420 nan 0.000 0.266 91 P C -1.454 176.056 177.300 0.351 0.000 1.215 91 P CA 0.465 63.714 63.100 0.247 0.000 0.763 91 P CB 0.042 31.911 31.700 0.281 0.000 0.806 92 H N 0.510 119.634 119.070 0.090 0.000 3.017 92 H HA 0.420 4.979 4.556 0.006 0.000 0.346 92 H C -1.576 173.775 175.328 0.039 0.000 1.286 92 H CA -1.150 54.957 56.048 0.099 0.000 1.120 92 H CB 0.561 30.352 29.762 0.048 0.000 1.860 92 H HN 0.022 nan 8.280 nan 0.000 0.542 93 V N 2.017 122.004 119.914 0.121 0.000 2.407 93 V HA 0.272 4.395 4.120 0.006 0.000 0.278 93 V C 0.111 176.252 176.094 0.079 0.000 1.037 93 V CA -0.725 61.599 62.300 0.040 0.000 0.900 93 V CB 1.190 33.096 31.823 0.137 0.000 0.983 93 V HN 0.530 nan 8.190 nan 0.000 0.459 94 V N 6.812 126.709 119.914 -0.028 0.000 2.370 94 V HA 0.535 4.658 4.120 0.006 0.000 0.283 94 V C -0.176 175.909 176.094 -0.015 0.000 1.023 94 V CA -0.427 61.868 62.300 -0.008 0.000 0.857 94 V CB 1.397 33.200 31.823 -0.032 0.000 0.985 94 V HN 0.651 nan 8.190 nan 0.000 0.443 95 I N 3.751 124.313 120.570 -0.014 0.000 2.418 95 I HA 0.463 4.637 4.170 0.006 0.000 0.287 95 I C -0.140 175.949 176.117 -0.046 0.000 1.008 95 I CA -0.174 61.125 61.300 -0.003 0.000 1.104 95 I CB 2.186 40.228 38.000 0.069 0.000 1.264 95 I HN 0.526 nan 8.210 nan 0.000 0.438 96 T N 4.470 119.005 114.554 -0.032 0.000 2.791 96 T HA 0.129 4.482 4.350 0.006 0.000 0.288 96 T C -0.356 174.344 174.700 -0.000 0.000 0.999 96 T CA -0.325 61.755 62.100 -0.033 0.000 0.952 96 T CB 1.110 69.959 68.868 -0.032 0.000 0.938 96 T HN 0.648 nan 8.240 nan 0.000 0.444 97 C N 5.820 125.134 119.300 0.024 0.000 2.663 97 C HA 0.215 4.678 4.460 0.006 0.000 0.398 97 C C 1.804 176.818 174.990 0.039 0.000 1.356 97 C CA -0.460 58.586 59.018 0.048 0.000 1.629 97 C CB -2.075 25.720 27.740 0.090 0.000 2.402 97 C HN 0.958 nan 8.230 nan 0.000 0.598 98 L N 4.547 125.788 121.223 0.030 0.000 2.610 98 L HA 0.039 4.382 4.340 0.006 0.000 0.232 98 L C 2.147 179.033 176.870 0.027 0.000 1.149 98 L CA 0.751 55.606 54.840 0.024 0.000 0.872 98 L CB -0.390 41.679 42.059 0.018 0.000 0.992 98 L HN 0.732 nan 8.230 nan 0.000 0.447 99 E N -0.345 119.876 120.200 0.035 0.000 2.201 99 E HA -0.063 4.290 4.350 0.006 0.000 0.193 99 E C 1.951 178.569 176.600 0.030 0.000 0.957 99 E CA 1.244 57.664 56.400 0.033 0.000 0.858 99 E CB 0.313 30.036 29.700 0.039 0.000 0.816 99 E HN 0.620 nan 8.360 nan 0.000 0.475 100 C N -2.242 117.082 119.300 0.039 0.000 3.364 100 C HA 0.650 5.113 4.460 0.006 0.000 0.340 100 C C 1.682 176.705 174.990 0.055 0.000 1.336 100 C CA 0.531 59.571 59.018 0.037 0.000 1.778 100 C CB 0.504 28.257 27.740 0.022 0.000 2.398 100 C HN 0.426 nan 8.230 nan 0.000 0.667 101 G N -0.051 108.788 108.800 0.065 0.000 2.175 101 G HA2 -0.260 3.703 3.960 0.006 0.000 0.244 101 G HA3 -0.260 3.703 3.960 0.006 0.000 0.244 101 G C -0.204 174.747 174.900 0.085 0.000 0.982 101 G CA 0.307 45.441 45.100 0.057 0.000 0.641 101 G HN 0.835 nan 8.290 nan 0.000 0.527 102 Y N 1.121 121.405 120.300 -0.027 0.000 2.511 102 Y HA 0.532 5.085 4.550 0.005 0.000 0.332 102 Y C 0.717 176.592 175.900 -0.042 0.000 1.177 102 Y CA -0.271 57.807 58.100 -0.038 0.000 1.422 102 Y CB 0.311 38.743 38.460 -0.046 0.000 1.271 102 Y HN 0.203 nan 8.280 nan 0.000 0.550 103 I N 7.809 128.021 120.570 -0.598 0.000 2.362 103 I HA 0.301 4.475 4.170 0.006 0.000 0.289 103 I C -0.745 174.949 176.117 -0.706 0.000 0.994 103 I CA -0.518 60.501 61.300 -0.467 0.000 1.158 103 I CB 1.232 39.057 38.000 -0.291 0.000 1.315 103 I HN 0.522 nan 8.210 nan 0.000 0.451 104 M N 6.437 125.766 119.600 -0.452 0.000 2.294 104 M HA 0.524 5.008 4.480 0.006 0.000 0.335 104 M C -0.685 175.334 176.300 -0.469 0.000 1.079 104 M CA -0.291 54.720 55.300 -0.480 0.000 0.982 104 M CB 1.906 34.319 32.600 -0.312 0.000 1.651 104 M HN 0.396 nan 8.290 nan 0.000 0.437 105 R N 2.211 122.364 120.500 -0.579 0.000 2.599 105 R HA 0.657 5.001 4.340 0.006 0.000 0.295 105 R C -1.817 174.156 176.300 -0.546 0.000 0.963 105 R CA -0.793 55.085 56.100 -0.370 0.000 0.883 105 R CB 1.925 32.132 30.300 -0.156 0.000 1.171 105 R HN 0.545 nan 8.270 nan 0.000 0.450 106 Y N 1.277 121.614 120.300 0.062 0.000 2.391 106 Y HA 0.339 4.892 4.550 0.005 0.000 0.341 106 Y C -2.168 173.799 175.900 0.112 0.000 0.965 106 Y CA -3.005 55.129 58.100 0.057 0.000 1.067 106 Y CB 1.599 40.084 38.460 0.041 0.000 1.199 106 Y HN 0.406 nan 8.280 nan 0.000 0.450 107 P HA -0.075 nan 4.420 nan 0.000 0.265 107 P C -0.994 176.442 177.300 0.227 0.000 1.187 107 P CA 0.455 63.665 63.100 0.183 0.000 0.766 107 P CB 0.509 32.268 31.700 0.097 0.000 0.820 108 Y N 0.000 120.360 120.300 0.100 0.000 2.660 108 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 108 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 108 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758