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 3ctv_1_A DATA FIRST_RESID 15 DATA SEQUENCE KINPXDFTFV EINEAVKLVE XGVATPQDID TAIKLGLNRP FGPFELAKQF DATA SEQUENCE GAEQIAKRLE ELAKQFGKKI FEPAKTLKEG KLEELLKAGK AE 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.627 176.600 0.045 0.000 0.988 15 K CA 0.000 56.297 56.287 0.017 0.000 0.838 15 K CB 0.000 32.507 32.500 0.012 0.000 1.064 16 I N 0.177 120.799 120.570 0.086 0.000 2.437 16 I HA 0.510 4.680 4.170 -0.000 0.000 0.298 16 I C -0.704 175.478 176.117 0.108 0.000 0.984 16 I CA -0.494 60.870 61.300 0.105 0.000 1.214 16 I CB 1.435 39.521 38.000 0.143 0.000 1.365 16 I HN 0.530 nan 8.210 nan 0.000 0.469 17 N N 5.145 123.899 118.700 0.089 0.000 2.476 17 N HA 0.546 5.286 4.740 -0.000 0.000 0.276 17 N C -2.425 173.162 175.510 0.128 0.000 1.204 17 N CA -1.273 51.822 53.050 0.074 0.000 0.974 17 N CB 0.584 39.082 38.487 0.019 0.000 1.204 17 N HN 0.476 nan 8.380 nan 0.000 0.543 21 F N 1.781 121.670 119.950 -0.102 0.000 2.234 21 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 21 F C 2.671 178.431 175.800 -0.066 0.000 1.087 21 F CA 1.921 59.886 58.000 -0.057 0.000 1.340 21 F CB -0.040 38.929 39.000 -0.051 0.000 1.031 21 F HN 0.046 nan 8.300 nan 0.000 0.500 22 T N -2.357 112.215 114.554 0.031 0.000 3.014 22 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 22 T C 1.951 176.697 174.700 0.077 0.000 1.078 22 T CA 0.685 62.800 62.100 0.025 0.000 1.135 22 T CB -0.601 68.278 68.868 0.019 0.000 0.895 22 T HN 0.021 nan 8.240 nan 0.000 0.480 23 F N 1.708 121.603 119.950 -0.091 0.000 2.126 23 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 23 F C 2.652 178.389 175.800 -0.106 0.000 1.096 23 F CA -0.177 57.740 58.000 -0.139 0.000 1.255 23 F CB -1.177 37.729 39.000 -0.157 0.000 0.997 23 F HN 0.092 nan 8.300 nan 0.000 0.479 24 V N -0.546 119.423 119.914 0.092 0.000 2.453 24 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 24 V C 2.328 178.393 176.094 -0.048 0.000 1.048 24 V CA 1.574 63.855 62.300 -0.032 0.000 1.049 24 V CB -0.464 31.265 31.823 -0.157 0.000 0.672 24 V HN 0.278 nan 8.190 nan 0.000 0.457 25 E N 0.136 120.332 120.200 -0.007 0.000 2.051 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 25 E C 2.238 178.810 176.600 -0.047 0.000 0.991 25 E CA 1.613 58.007 56.400 -0.010 0.000 0.799 25 E CB -0.127 29.590 29.700 0.029 0.000 0.748 25 E HN 0.568 nan 8.360 nan 0.000 0.449 26 I N 2.287 122.835 120.570 -0.036 0.000 2.118 26 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 26 I C 2.328 178.349 176.117 -0.160 0.000 1.070 26 I CA 1.622 62.849 61.300 -0.121 0.000 1.327 26 I CB -0.489 37.478 38.000 -0.055 0.000 1.034 26 I HN 0.247 nan 8.210 nan 0.000 0.405 27 N N 0.268 118.911 118.700 -0.094 0.000 2.459 27 N HA -0.176 4.564 4.740 -0.000 0.000 0.181 27 N C 1.414 176.882 175.510 -0.070 0.000 1.046 27 N CA 0.988 53.987 53.050 -0.084 0.000 0.904 27 N CB -0.401 38.049 38.487 -0.062 0.000 0.964 27 N HN 0.290 nan 8.380 nan 0.000 0.444 28 E N 1.560 121.715 120.200 -0.075 0.000 2.023 28 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 28 E C 2.011 178.590 176.600 -0.034 0.000 1.003 28 E CA 1.609 57.975 56.400 -0.057 0.000 0.809 28 E CB -0.796 28.870 29.700 -0.057 0.000 0.755 28 E HN 0.524 nan 8.360 nan 0.000 0.449 29 A N 1.037 123.816 122.820 -0.068 0.000 1.865 29 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 29 A C 2.693 180.305 177.584 0.046 0.000 1.191 29 A CA 1.958 53.972 52.037 -0.039 0.000 0.623 29 A CB -0.985 17.857 19.000 -0.263 0.000 0.826 29 A HN 0.145 nan 8.150 nan 0.000 0.444 30 V N 0.234 120.098 119.914 -0.083 0.000 2.250 30 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 30 V C 2.535 178.695 176.094 0.110 0.000 1.060 30 V CA 2.661 65.000 62.300 0.064 0.000 1.030 30 V CB -0.725 31.092 31.823 -0.011 0.000 0.643 30 V HN 0.605 nan 8.190 nan 0.000 0.445 31 K N -0.829 119.599 120.400 0.046 0.000 2.097 31 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 31 K C 2.040 178.672 176.600 0.054 0.000 1.050 31 K CA 0.964 57.275 56.287 0.040 0.000 0.938 31 K CB -0.326 32.180 32.500 0.010 0.000 0.718 31 K HN 0.189 nan 8.250 nan 0.000 0.442 32 L N 0.845 122.107 121.223 0.065 0.000 1.990 32 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 32 L C 2.274 179.193 176.870 0.080 0.000 1.072 32 L CA 1.599 56.480 54.840 0.068 0.000 0.755 32 L CB -1.002 41.108 42.059 0.084 0.000 0.889 32 L HN -0.022 nan 8.230 nan 0.000 0.432 33 V N -0.932 119.060 119.914 0.131 0.000 2.407 33 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 33 V C 1.518 177.654 176.094 0.071 0.000 1.055 33 V CA 0.755 63.118 62.300 0.107 0.000 1.049 33 V CB -0.494 31.434 31.823 0.176 0.000 0.662 33 V HN 0.449 nan 8.190 nan 0.000 0.455 37 V N -2.326 117.600 119.914 0.020 0.000 3.623 37 V HA 0.757 4.877 4.120 -0.000 0.000 0.271 37 V C 0.630 176.737 176.094 0.021 0.000 1.248 37 V CA 0.909 63.220 62.300 0.019 0.000 1.156 37 V CB -0.105 31.731 31.823 0.020 0.000 0.870 37 V HN 1.286 nan 8.190 nan 0.000 0.453 38 A N 0.050 122.884 122.820 0.023 0.000 2.564 38 A HA 0.745 5.064 4.320 -0.000 0.000 0.291 38 A C -0.211 177.372 177.584 -0.003 0.000 1.102 38 A CA 0.040 52.090 52.037 0.021 0.000 0.660 38 A CB 0.954 19.984 19.000 0.050 0.000 1.283 38 A HN 0.795 nan 8.150 nan 0.000 0.430 39 T N -1.838 112.696 114.554 -0.033 0.000 2.940 39 T HA 0.681 5.031 4.350 -0.000 0.000 0.288 39 T C -2.297 172.268 174.700 -0.225 0.000 1.033 39 T CA -1.827 60.209 62.100 -0.106 0.000 1.033 39 T CB 1.601 70.410 68.868 -0.098 0.000 1.079 39 T HN 0.178 nan 8.240 nan 0.000 0.496 40 P HA -0.116 nan 4.420 nan 0.000 0.218 40 P C 1.652 178.634 177.300 -0.530 0.000 1.146 40 P CA 0.981 63.378 63.100 -1.171 0.000 0.813 40 P CB 0.151 31.163 31.700 -1.147 0.000 0.778 41 Q N -0.462 119.184 119.800 -0.256 0.000 1.984 41 Q HA -0.127 4.213 4.340 -0.000 0.000 0.196 41 Q C 1.733 177.716 176.000 -0.029 0.000 0.975 41 Q CA 1.492 57.233 55.803 -0.104 0.000 0.827 41 Q CB -0.800 27.890 28.738 -0.079 0.000 0.894 41 Q HN 0.218 nan 8.270 nan 0.000 0.438 42 D N 0.726 121.111 120.400 -0.025 0.000 2.190 42 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 42 D C 1.921 178.247 176.300 0.044 0.000 0.992 42 D CA 0.831 54.836 54.000 0.009 0.000 0.854 42 D CB -0.244 40.560 40.800 0.006 0.000 0.936 42 D HN 0.267 nan 8.370 nan 0.000 0.462 43 I N 0.824 121.438 120.570 0.073 0.000 2.090 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.236 43 I C 1.974 178.194 176.117 0.171 0.000 1.064 43 I CA 1.174 62.571 61.300 0.162 0.000 1.324 43 I CB -0.287 37.923 38.000 0.350 0.000 1.044 43 I HN -0.109 nan 8.210 nan 0.000 0.399 44 D N 0.832 121.357 120.400 0.208 0.000 2.126 44 D HA -0.201 4.438 4.640 -0.000 0.000 0.190 44 D C 2.243 178.609 176.300 0.110 0.000 1.001 44 D CA 2.423 56.541 54.000 0.196 0.000 0.841 44 D CB -0.508 40.411 40.800 0.198 0.000 0.949 44 D HN 0.446 nan 8.370 nan 0.000 0.446 45 T N -1.114 113.483 114.554 0.071 0.000 2.737 45 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 45 T C 2.105 176.828 174.700 0.038 0.000 1.038 45 T CA 1.756 63.882 62.100 0.043 0.000 1.144 45 T CB -0.537 68.347 68.868 0.026 0.000 0.866 45 T HN 0.109 nan 8.240 nan 0.000 0.434 46 A N 1.594 124.440 122.820 0.044 0.000 1.933 46 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 46 A C 2.464 180.071 177.584 0.037 0.000 1.175 46 A CA 1.228 53.286 52.037 0.035 0.000 0.628 46 A CB -0.724 18.299 19.000 0.038 0.000 0.814 46 A HN 0.524 nan 8.150 nan 0.000 0.444 47 I N -0.401 120.202 120.570 0.054 0.000 2.133 47 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 47 I C 2.373 178.511 176.117 0.035 0.000 1.074 47 I CA 1.735 63.066 61.300 0.052 0.000 1.342 47 I CB -1.064 36.983 38.000 0.078 0.000 1.053 47 I HN 0.341 nan 8.210 nan 0.000 0.404 48 K N 0.300 120.722 120.400 0.036 0.000 2.032 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 48 K C 2.030 178.626 176.600 -0.006 0.000 1.048 48 K CA 1.357 57.648 56.287 0.007 0.000 0.927 48 K CB -0.145 32.357 32.500 0.003 0.000 0.712 48 K HN 0.072 nan 8.250 nan 0.000 0.441 49 L N -0.350 120.875 121.223 0.003 0.000 2.007 49 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 49 L C 2.435 179.304 176.870 -0.001 0.000 1.073 49 L CA 2.014 56.853 54.840 -0.002 0.000 0.744 49 L CB -1.212 40.849 42.059 0.002 0.000 0.898 49 L HN 0.270 nan 8.230 nan 0.000 0.435 50 G N -0.942 107.862 108.800 0.006 0.000 2.418 50 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 50 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 50 G C 1.284 176.184 174.900 0.001 0.000 1.158 50 G CA 0.515 45.618 45.100 0.005 0.000 0.771 50 G HN 0.223 nan 8.290 nan 0.000 0.545 51 L N 0.162 121.387 121.223 0.004 0.000 2.607 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 51 L C 0.833 177.698 176.870 -0.008 0.000 1.123 51 L CA -0.584 54.256 54.840 0.001 0.000 0.890 51 L CB -1.274 40.791 42.059 0.010 0.000 1.103 51 L HN 0.312 nan 8.230 nan 0.000 0.468 52 N N 1.574 120.265 118.700 -0.014 0.000 2.669 52 N HA -0.256 4.484 4.740 -0.000 0.000 0.266 52 N C 0.160 175.648 175.510 -0.036 0.000 1.024 52 N CA 0.697 53.731 53.050 -0.026 0.000 0.766 52 N CB -0.252 38.222 38.487 -0.023 0.000 0.898 52 N HN 0.605 nan 8.380 nan 0.000 0.548 53 R N -0.888 119.585 120.500 -0.045 0.000 2.905 53 R HA 0.726 5.066 4.340 -0.000 0.000 0.260 53 R C -2.189 174.024 176.300 -0.145 0.000 1.086 53 R CA -1.446 54.613 56.100 -0.068 0.000 0.978 53 R CB 0.770 31.056 30.300 -0.024 0.000 1.215 53 R HN -0.117 nan 8.270 nan 0.000 0.480 54 P HA 0.174 nan 4.420 nan 0.000 0.224 54 P C -0.681 176.133 177.300 -0.810 0.000 1.159 54 P CA 0.546 63.276 63.100 -0.617 0.000 0.824 54 P CB 0.366 31.521 31.700 -0.909 0.000 0.833 55 F N -0.241 119.727 119.950 0.031 0.000 2.518 55 F HA 0.589 5.116 4.527 -0.000 0.000 0.323 55 F C 1.163 177.003 175.800 0.067 0.000 1.129 55 F CA -1.221 56.806 58.000 0.045 0.000 0.920 55 F CB 1.528 40.547 39.000 0.031 0.000 1.160 55 F HN -0.196 nan 8.300 nan 0.000 0.440 56 G N 2.465 111.417 108.800 0.253 0.000 2.634 56 G HA2 0.302 4.262 3.960 -0.000 0.000 0.255 56 G HA3 0.302 4.262 3.960 -0.000 0.000 0.255 56 G C -1.896 173.137 174.900 0.222 0.000 1.205 56 G CA -1.356 43.871 45.100 0.212 0.000 0.884 56 G HN 0.384 nan 8.290 nan 0.000 0.549 57 P HA -0.216 nan 4.420 nan 0.000 0.220 57 P C 1.347 178.586 177.300 -0.102 0.000 1.155 57 P CA 1.615 64.689 63.100 -0.043 0.000 0.880 57 P CB -0.006 31.549 31.700 -0.241 0.000 0.790 58 F N -0.700 119.314 119.950 0.107 0.000 2.219 58 F HA -0.022 4.505 4.527 -0.000 0.000 0.294 58 F C 2.364 178.213 175.800 0.081 0.000 1.086 58 F CA 0.967 59.020 58.000 0.087 0.000 1.330 58 F CB -1.125 37.913 39.000 0.064 0.000 1.047 58 F HN -0.048 nan 8.300 nan 0.000 0.495 59 E N 0.711 121.071 120.200 0.267 0.000 2.077 59 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 59 E C 2.240 178.863 176.600 0.039 0.000 0.989 59 E CA 1.102 57.587 56.400 0.142 0.000 0.800 59 E CB -0.451 29.373 29.700 0.208 0.000 0.746 59 E HN 0.354 nan 8.360 nan 0.000 0.452 60 L N 0.928 122.222 121.223 0.118 0.000 1.971 60 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 60 L C 2.663 179.646 176.870 0.187 0.000 1.072 60 L CA 1.437 56.347 54.840 0.117 0.000 0.758 60 L CB -0.646 41.562 42.059 0.249 0.000 0.889 60 L HN 0.229 nan 8.230 nan 0.000 0.433 61 A N -0.200 122.732 122.820 0.187 0.000 1.892 61 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 61 A C 2.365 180.029 177.584 0.135 0.000 1.188 61 A CA 2.328 54.470 52.037 0.175 0.000 0.631 61 A CB -0.606 18.433 19.000 0.064 0.000 0.822 61 A HN 0.394 nan 8.150 nan 0.000 0.447 62 K N -1.180 119.273 120.400 0.088 0.000 2.009 62 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 62 K C 2.306 178.890 176.600 -0.026 0.000 1.049 62 K CA 1.875 58.185 56.287 0.038 0.000 0.929 62 K CB -0.232 32.287 32.500 0.031 0.000 0.714 62 K HN 0.379 nan 8.250 nan 0.000 0.440 63 Q N 0.120 119.846 119.800 -0.123 0.000 2.012 63 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 63 Q C 1.924 177.807 176.000 -0.195 0.000 1.009 63 Q CA 2.451 58.094 55.803 -0.268 0.000 0.866 63 Q CB -0.531 27.900 28.738 -0.512 0.000 0.945 63 Q HN 0.319 nan 8.270 nan 0.000 0.414 64 F N -1.232 118.714 119.950 -0.007 0.000 2.084 64 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 64 F C 1.292 177.085 175.800 -0.011 0.000 1.111 64 F CA 1.514 59.529 58.000 0.024 0.000 1.224 64 F CB -0.442 38.611 39.000 0.088 0.000 0.991 64 F HN 0.228 nan 8.300 nan 0.000 0.471 65 G N -1.234 107.676 108.800 0.182 0.000 3.055 65 G HA2 0.245 4.205 3.960 -0.000 0.000 0.685 65 G HA3 0.245 4.205 3.960 -0.000 0.000 0.685 65 G C 0.443 175.356 174.900 0.021 0.000 1.212 65 G CA -0.545 44.600 45.100 0.075 0.000 0.822 65 G HN 0.471 nan 8.290 nan 0.000 0.610 66 A N 1.792 124.615 122.820 0.005 0.000 1.883 66 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 66 A C 2.358 179.906 177.584 -0.060 0.000 1.186 66 A CA 2.369 54.389 52.037 -0.028 0.000 0.624 66 A CB -0.468 18.528 19.000 -0.007 0.000 0.822 66 A HN 1.316 nan 8.150 nan 0.000 0.444 67 E N 0.282 120.458 120.200 -0.039 0.000 2.065 67 E HA -0.371 3.979 4.350 -0.000 0.000 0.201 67 E C 2.101 178.652 176.600 -0.082 0.000 1.016 67 E CA 1.863 58.236 56.400 -0.046 0.000 0.818 67 E CB -0.923 28.764 29.700 -0.022 0.000 0.749 67 E HN 0.869 nan 8.360 nan 0.000 0.453 68 Q N 0.841 120.587 119.800 -0.091 0.000 2.046 68 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 68 Q C 2.536 178.339 176.000 -0.328 0.000 0.975 68 Q CA 1.328 57.045 55.803 -0.143 0.000 0.836 68 Q CB -0.123 28.574 28.738 -0.068 0.000 0.896 68 Q HN 0.349 nan 8.270 nan 0.000 0.428 69 I N 1.203 121.499 120.570 -0.456 0.000 2.226 69 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 69 I C 2.495 178.340 176.117 -0.453 0.000 1.100 69 I CA 1.086 61.918 61.300 -0.780 0.000 1.374 69 I CB -0.427 37.184 38.000 -0.649 0.000 1.057 69 I HN 0.326 nan 8.210 nan 0.000 0.413 70 A N 0.584 123.252 122.820 -0.253 0.000 1.835 70 A HA -0.279 4.041 4.320 -0.000 0.000 0.215 70 A C 2.367 179.877 177.584 -0.124 0.000 1.199 70 A CA 1.982 53.929 52.037 -0.149 0.000 0.615 70 A CB -0.711 18.232 19.000 -0.096 0.000 0.838 70 A HN 0.300 nan 8.150 nan 0.000 0.444 71 K N -1.048 119.283 120.400 -0.116 0.000 2.107 71 K HA -0.297 4.023 4.320 -0.000 0.000 0.211 71 K C 2.315 178.867 176.600 -0.081 0.000 1.049 71 K CA 2.107 58.344 56.287 -0.082 0.000 0.927 71 K CB -0.116 32.340 32.500 -0.073 0.000 0.714 71 K HN 0.318 nan 8.250 nan 0.000 0.452 72 R N 0.635 121.057 120.500 -0.130 0.000 2.062 72 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 72 R C 2.064 178.344 176.300 -0.034 0.000 1.128 72 R CA 1.147 57.196 56.100 -0.085 0.000 0.960 72 R CB -0.802 29.407 30.300 -0.152 0.000 0.855 72 R HN 0.119 nan 8.270 nan 0.000 0.432 73 L N 1.429 122.612 121.223 -0.068 0.000 2.042 73 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 73 L C 2.204 179.094 176.870 0.032 0.000 1.076 73 L CA 1.748 56.597 54.840 0.014 0.000 0.749 73 L CB -0.817 41.230 42.059 -0.019 0.000 0.893 73 L HN 0.221 nan 8.230 nan 0.000 0.432 74 E N 0.045 120.240 120.200 -0.008 0.000 2.026 74 E HA -0.266 4.084 4.350 -0.000 0.000 0.206 74 E C 2.009 178.602 176.600 -0.011 0.000 1.028 74 E CA 1.602 57.998 56.400 -0.006 0.000 0.845 74 E CB -0.349 29.337 29.700 -0.023 0.000 0.772 74 E HN 0.563 nan 8.360 nan 0.000 0.462 75 E N 0.456 120.642 120.200 -0.025 0.000 2.113 75 E HA -0.249 4.101 4.350 -0.000 0.000 0.210 75 E C 2.366 178.924 176.600 -0.070 0.000 1.040 75 E CA 1.580 57.953 56.400 -0.044 0.000 0.847 75 E CB -0.460 29.220 29.700 -0.033 0.000 0.755 75 E HN 0.212 nan 8.360 nan 0.000 0.459 76 L N 0.409 121.616 121.223 -0.026 0.000 2.093 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 76 L C 2.601 179.428 176.870 -0.072 0.000 1.085 76 L CA 0.952 55.764 54.840 -0.046 0.000 0.755 76 L CB -0.459 41.660 42.059 0.101 0.000 0.904 76 L HN 0.137 nan 8.230 nan 0.000 0.435 77 A N 0.218 123.059 122.820 0.034 0.000 1.883 77 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 77 A C 2.309 179.881 177.584 -0.020 0.000 1.186 77 A CA 1.913 53.992 52.037 0.070 0.000 0.624 77 A CB -0.365 18.686 19.000 0.085 0.000 0.822 77 A HN 0.223 nan 8.150 nan 0.000 0.444 78 K N -0.387 119.974 120.400 -0.065 0.000 2.057 78 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 78 K C 2.294 178.782 176.600 -0.186 0.000 1.049 78 K CA 1.764 57.993 56.287 -0.097 0.000 0.931 78 K CB -0.322 32.124 32.500 -0.090 0.000 0.714 78 K HN 0.716 nan 8.250 nan 0.000 0.440 79 Q N -0.848 118.762 119.800 -0.316 0.000 2.084 79 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 79 Q C 1.153 176.723 176.000 -0.718 0.000 0.978 79 Q CA 1.847 57.292 55.803 -0.597 0.000 0.844 79 Q CB 0.033 28.234 28.738 -0.895 0.000 0.898 79 Q HN 0.297 nan 8.270 nan 0.000 0.426 80 F N -1.656 118.119 119.950 -0.291 0.000 2.557 80 F HA 0.384 4.911 4.527 -0.000 0.000 0.278 80 F C 1.550 177.286 175.800 -0.106 0.000 1.051 80 F CA 0.460 58.289 58.000 -0.285 0.000 1.357 80 F CB 0.113 38.708 39.000 -0.676 0.000 1.104 80 F HN 0.172 nan 8.300 nan 0.000 0.654 81 G N 1.486 110.354 108.800 0.113 0.000 2.221 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 81 G C 0.081 175.091 174.900 0.184 0.000 1.041 81 G CA 0.013 45.185 45.100 0.120 0.000 0.807 81 G HN 0.116 nan 8.290 nan 0.000 0.502 82 K N -0.390 120.208 120.400 0.331 0.000 2.098 82 K HA 0.408 4.728 4.320 -0.000 0.000 0.258 82 K C 1.198 177.938 176.600 0.234 0.000 0.973 82 K CA -0.689 55.777 56.287 0.299 0.000 0.898 82 K CB 1.581 34.316 32.500 0.392 0.000 1.057 82 K HN 0.177 nan 8.250 nan 0.000 0.447 83 K N 1.837 122.292 120.400 0.091 0.000 2.147 83 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 83 K C 1.772 178.364 176.600 -0.013 0.000 1.049 83 K CA 1.051 57.361 56.287 0.039 0.000 0.936 83 K CB -0.061 32.444 32.500 0.008 0.000 0.722 83 K HN 0.598 nan 8.250 nan 0.000 0.446 84 I N 0.119 120.611 120.570 -0.131 0.000 2.454 84 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 84 I C 0.853 176.766 176.117 -0.339 0.000 1.156 84 I CA 1.235 62.347 61.300 -0.313 0.000 1.433 84 I CB 0.069 37.742 38.000 -0.546 0.000 1.082 84 I HN 0.147 nan 8.210 nan 0.000 0.432 85 F N 0.937 120.869 119.950 -0.030 0.000 2.664 85 F HA 0.161 4.688 4.527 -0.000 0.000 0.296 85 F C 1.126 176.924 175.800 -0.004 0.000 1.125 85 F CA -0.100 57.892 58.000 -0.014 0.000 1.444 85 F CB -0.288 38.737 39.000 0.042 0.000 1.114 85 F HN -0.043 nan 8.300 nan 0.000 0.576 86 E N 2.302 122.591 120.200 0.148 0.000 2.344 86 E HA 0.091 4.441 4.350 -0.000 0.000 0.270 86 E C -2.318 174.303 176.600 0.035 0.000 1.021 86 E CA -2.017 54.434 56.400 0.085 0.000 0.887 86 E CB 0.114 29.853 29.700 0.065 0.000 0.997 86 E HN -0.094 nan 8.360 nan 0.000 0.429 87 P HA 0.012 nan 4.420 nan 0.000 0.271 87 P C -0.863 176.431 177.300 -0.010 0.000 1.226 87 P CA -0.051 63.044 63.100 -0.010 0.000 0.765 87 P CB 0.724 32.410 31.700 -0.023 0.000 0.835 88 A N 4.450 127.261 122.820 -0.016 0.000 2.587 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.233 88 A C 1.531 179.112 177.584 -0.005 0.000 1.049 88 A CA 0.440 52.472 52.037 -0.008 0.000 0.754 88 A CB 0.107 19.103 19.000 -0.006 0.000 0.977 88 A HN 0.453 nan 8.150 nan 0.000 0.509 89 K N 1.574 121.976 120.400 0.003 0.000 2.057 89 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 89 K C 2.076 178.681 176.600 0.007 0.000 1.050 89 K CA 1.818 58.107 56.287 0.004 0.000 0.935 89 K CB -0.898 31.606 32.500 0.006 0.000 0.715 89 K HN 0.828 nan 8.250 nan 0.000 0.439 90 T N 2.797 117.361 114.554 0.017 0.000 2.624 90 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 90 T C 2.025 176.735 174.700 0.017 0.000 1.050 90 T CA 1.770 63.886 62.100 0.027 0.000 1.163 90 T CB -0.351 68.547 68.868 0.050 0.000 0.861 90 T HN 0.121 nan 8.240 nan 0.000 0.443 91 L N 0.391 121.616 121.223 0.003 0.000 1.982 91 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 91 L C 2.594 179.451 176.870 -0.021 0.000 1.078 91 L CA 1.307 56.138 54.840 -0.015 0.000 0.749 91 L CB -0.593 41.441 42.059 -0.041 0.000 0.894 91 L HN 0.099 nan 8.230 nan 0.000 0.436 92 K N 0.206 120.592 120.400 -0.024 0.000 2.521 92 K HA -0.231 4.089 4.320 -0.000 0.000 0.198 92 K C 0.683 177.274 176.600 -0.015 0.000 1.046 92 K CA 1.433 57.706 56.287 -0.024 0.000 0.931 92 K CB 0.138 32.627 32.500 -0.018 0.000 0.764 92 K HN 0.173 nan 8.250 nan 0.000 0.487 93 E N -1.762 118.433 120.200 -0.008 0.000 2.876 93 E HA 0.160 4.510 4.350 -0.000 0.000 0.208 93 E C 0.246 176.846 176.600 0.000 0.000 0.981 93 E CA 0.523 56.921 56.400 -0.004 0.000 1.174 93 E CB 0.971 30.671 29.700 0.000 0.000 1.047 93 E HN 0.354 nan 8.360 nan 0.000 0.477 94 G N 1.326 110.125 108.800 -0.001 0.000 2.216 94 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.269 94 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.269 94 G C 0.827 175.735 174.900 0.013 0.000 0.981 94 G CA 1.250 46.353 45.100 0.004 0.000 0.658 94 G HN 0.319 nan 8.290 nan 0.000 0.539 95 K N -0.036 120.373 120.400 0.015 0.000 2.743 95 K HA 0.378 4.698 4.320 -0.000 0.000 0.219 95 K C 1.947 178.566 176.600 0.031 0.000 1.003 95 K CA 0.184 56.482 56.287 0.019 0.000 1.156 95 K CB -0.080 32.430 32.500 0.017 0.000 0.932 95 K HN 0.332 nan 8.250 nan 0.000 0.490 96 L N 1.507 122.753 121.223 0.038 0.000 2.042 96 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 96 L C 1.554 178.462 176.870 0.064 0.000 1.076 96 L CA 1.909 56.788 54.840 0.064 0.000 0.749 96 L CB -0.196 41.904 42.059 0.068 0.000 0.893 96 L HN 0.315 nan 8.230 nan 0.000 0.432 97 E N -0.565 119.662 120.200 0.044 0.000 2.107 97 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 97 E C 1.818 178.432 176.600 0.024 0.000 0.982 97 E CA 1.148 57.569 56.400 0.035 0.000 0.809 97 E CB -0.267 29.448 29.700 0.026 0.000 0.756 97 E HN 0.759 nan 8.360 nan 0.000 0.459 98 E N 1.456 121.668 120.200 0.020 0.000 2.268 98 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 98 E C 2.149 178.756 176.600 0.011 0.000 0.995 98 E CA 0.556 56.964 56.400 0.012 0.000 0.836 98 E CB -0.197 29.510 29.700 0.011 0.000 0.763 98 E HN 0.238 nan 8.360 nan 0.000 0.491 99 L N 0.504 121.740 121.223 0.022 0.000 2.095 99 L HA -0.077 4.262 4.340 -0.000 0.000 0.204 99 L C 2.343 179.209 176.870 -0.007 0.000 1.080 99 L CA 0.599 55.453 54.840 0.022 0.000 0.759 99 L CB -0.114 41.980 42.059 0.058 0.000 0.914 99 L HN 0.287 nan 8.230 nan 0.000 0.439 100 L N 0.328 121.546 121.223 -0.009 0.000 2.043 100 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 100 L C 2.577 179.414 176.870 -0.056 0.000 1.075 100 L CA 1.826 56.629 54.840 -0.063 0.000 0.752 100 L CB -0.849 41.189 42.059 -0.035 0.000 0.891 100 L HN 0.360 nan 8.230 nan 0.000 0.432 101 K N -0.370 120.014 120.400 -0.026 0.000 2.077 101 K HA -0.257 4.063 4.320 -0.000 0.000 0.213 101 K C 2.092 178.675 176.600 -0.028 0.000 1.051 101 K CA 1.784 58.058 56.287 -0.022 0.000 0.929 101 K CB -0.323 32.171 32.500 -0.010 0.000 0.715 101 K HN 0.353 nan 8.250 nan 0.000 0.451 102 A N 1.245 124.049 122.820 -0.027 0.000 1.842 102 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 102 A C 2.511 180.072 177.584 -0.038 0.000 1.206 102 A CA 2.304 54.325 52.037 -0.026 0.000 0.630 102 A CB -1.501 17.488 19.000 -0.018 0.000 0.839 102 A HN 0.477 nan 8.150 nan 0.000 0.447 103 G N -1.528 107.236 108.800 -0.062 0.000 2.448 103 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 103 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 103 G C 1.653 176.511 174.900 -0.071 0.000 1.135 103 G CA 0.916 45.972 45.100 -0.073 0.000 0.784 103 G HN 0.431 nan 8.290 nan 0.000 0.543 104 K N 0.478 120.834 120.400 -0.073 0.000 2.067 104 K HA 0.211 4.531 4.320 -0.000 0.000 0.203 104 K C 2.921 179.499 176.600 -0.037 0.000 1.048 104 K CA 0.851 57.103 56.287 -0.059 0.000 0.954 104 K CB -0.273 32.190 32.500 -0.061 0.000 0.737 104 K HN 0.211 nan 8.250 nan 0.000 0.444 105 A N 1.399 124.201 122.820 -0.031 0.000 1.828 105 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 105 A C 0.701 178.274 177.584 -0.018 0.000 1.203 105 A CA 1.448 53.473 52.037 -0.020 0.000 0.614 105 A CB -0.082 18.908 19.000 -0.016 0.000 0.844 105 A HN 0.280 nan 8.150 nan 0.000 0.445 106 E N 0.000 120.189 120.200 -0.019 0.000 2.725 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 106 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 106 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440