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 2zbo_1_E DATA FIRST_RESID 25 DATA SEQUENCE ADINHGENVF TANCSACHAG GNNVIMPEKT LQKDALSTNQ MNSVGAITYQ DATA SEQUENCE VTNGKNAMPA FGGRLSDDDI EDVASFVLSQ SEKSWN 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.611 177.584 0.045 0.000 1.274 25 A CA 0.000 52.061 52.037 0.040 0.000 0.836 25 A CB 0.000 19.026 19.000 0.043 0.000 0.831 26 D N 2.213 122.653 120.400 0.067 0.000 2.479 26 D HA 0.325 4.965 4.640 -0.001 0.000 0.218 26 D C 1.058 177.412 176.300 0.089 0.000 1.131 26 D CA -0.446 53.599 54.000 0.076 0.000 0.916 26 D CB 0.215 41.070 40.800 0.092 0.000 1.022 26 D HN 0.340 nan 8.370 nan 0.000 0.515 27 I N 2.839 123.452 120.570 0.071 0.000 2.286 27 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 27 I C 2.120 178.270 176.117 0.056 0.000 1.115 27 I CA 0.722 62.079 61.300 0.096 0.000 1.392 27 I CB -0.840 37.214 38.000 0.091 0.000 1.065 27 I HN 0.555 nan 8.210 nan 0.000 0.418 28 N N 0.607 119.330 118.700 0.037 0.000 2.120 28 N HA -0.274 4.466 4.740 -0.001 0.000 0.188 28 N C 2.097 177.594 175.510 -0.021 0.000 1.024 28 N CA 1.588 54.638 53.050 -0.001 0.000 0.852 28 N CB -0.117 38.383 38.487 0.021 0.000 1.003 28 N HN 0.404 nan 8.380 nan 0.000 0.424 29 H N -0.204 118.830 119.070 -0.059 0.000 2.389 29 H HA 0.070 4.626 4.556 0.000 0.000 0.299 29 H C 1.961 177.232 175.328 -0.096 0.000 1.081 29 H CA 2.013 58.024 56.048 -0.062 0.000 1.345 29 H CB -0.711 29.033 29.762 -0.029 0.000 1.393 29 H HN 0.294 nan 8.280 nan 0.000 0.520 30 G N 0.177 108.866 108.800 -0.186 0.000 2.440 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 30 G C 1.674 176.249 174.900 -0.541 0.000 1.154 30 G CA 0.854 45.814 45.100 -0.233 0.000 0.767 30 G HN 0.594 nan 8.290 nan 0.000 0.552 31 E N 0.525 120.221 120.200 -0.841 0.000 2.058 31 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 31 E C 2.329 178.588 176.600 -0.569 0.000 0.997 31 E CA 1.238 56.842 56.400 -1.326 0.000 0.801 31 E CB -0.055 29.154 29.700 -0.818 0.000 0.746 31 E HN 0.322 nan 8.360 nan 0.000 0.450 32 N N 0.077 118.570 118.700 -0.345 0.000 2.188 32 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 32 N C 1.893 177.291 175.510 -0.187 0.000 1.018 32 N CA 1.055 53.990 53.050 -0.192 0.000 0.858 32 N CB -0.277 38.148 38.487 -0.102 0.000 0.989 32 N HN 0.069 nan 8.380 nan 0.000 0.426 33 V N 0.997 120.728 119.914 -0.304 0.000 2.343 33 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 33 V C 1.992 178.013 176.094 -0.121 0.000 1.051 33 V CA 1.266 63.426 62.300 -0.234 0.000 1.036 33 V CB -0.662 30.972 31.823 -0.315 0.000 0.654 33 V HN 0.146 nan 8.190 nan 0.000 0.451 34 F N 1.253 121.058 119.950 -0.242 0.000 2.102 34 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 34 F C 2.530 178.302 175.800 -0.047 0.000 1.105 34 F CA 2.299 60.239 58.000 -0.100 0.000 1.239 34 F CB -0.505 38.479 39.000 -0.027 0.000 0.991 34 F HN 0.105 nan 8.300 nan 0.000 0.474 35 T N 0.298 114.923 114.554 0.118 0.000 2.665 35 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 35 T C 2.118 176.806 174.700 -0.021 0.000 1.035 35 T CA 1.583 63.724 62.100 0.068 0.000 1.151 35 T CB -0.829 68.065 68.868 0.042 0.000 0.862 35 T HN 0.373 nan 8.240 nan 0.000 0.438 36 A N 1.398 124.192 122.820 -0.043 0.000 1.968 36 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 36 A C 2.154 179.717 177.584 -0.035 0.000 1.169 36 A CA 1.161 53.179 52.037 -0.031 0.000 0.638 36 A CB -0.142 18.844 19.000 -0.023 0.000 0.812 36 A HN 0.476 nan 8.150 nan 0.000 0.446 37 N N -2.327 116.315 118.700 -0.098 0.000 2.266 37 N HA 0.050 4.789 4.740 -0.001 0.000 0.217 37 N C 0.788 176.195 175.510 -0.172 0.000 1.211 37 N CA 0.924 53.938 53.050 -0.061 0.000 0.881 37 N CB 0.704 39.121 38.487 -0.117 0.000 1.153 37 N HN 0.488 nan 8.380 nan 0.000 0.489 38 C N -0.498 118.548 119.300 -0.423 0.000 3.123 38 C HA 0.293 4.753 4.460 -0.001 0.000 0.399 38 C C 2.564 177.196 174.990 -0.596 0.000 1.320 38 C CA -0.200 58.442 59.018 -0.627 0.000 1.949 38 C CB -0.179 26.825 27.740 -1.228 0.000 2.692 38 C HN 0.234 nan 8.230 nan 0.000 0.623 39 S N 2.139 117.545 115.700 -0.490 0.000 2.419 39 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 39 S C 2.161 176.713 174.600 -0.080 0.000 1.016 39 S CA 1.388 59.499 58.200 -0.148 0.000 0.974 39 S CB -0.336 62.887 63.200 0.038 0.000 0.786 39 S HN 0.720 nan 8.310 nan 0.000 0.492 40 A N -0.094 122.666 122.820 -0.100 0.000 1.978 40 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 40 A C 2.126 179.646 177.584 -0.106 0.000 1.170 40 A CA 1.604 53.597 52.037 -0.072 0.000 0.636 40 A CB -0.744 18.224 19.000 -0.055 0.000 0.810 40 A HN 0.648 nan 8.150 nan 0.000 0.448 41 C N -2.880 116.309 119.300 -0.184 0.000 3.188 41 C HA 0.297 4.757 4.460 -0.001 0.000 0.315 41 C C 1.414 176.176 174.990 -0.379 0.000 1.285 41 C CA -0.051 58.780 59.018 -0.312 0.000 1.729 41 C CB -0.679 26.786 27.740 -0.458 0.000 2.257 41 C HN 0.675 nan 8.230 nan 0.000 0.645 42 H N 0.347 119.364 119.070 -0.089 0.000 2.916 42 H HA 0.379 4.934 4.556 -0.001 0.000 0.262 42 H C 0.912 176.244 175.328 0.007 0.000 1.178 42 H CA 0.191 56.208 56.048 -0.052 0.000 1.090 42 H CB -0.084 29.687 29.762 0.016 0.000 1.657 42 H HN 0.341 nan 8.280 nan 0.000 0.601 43 A N 0.684 123.571 122.820 0.112 0.000 2.584 43 A HA 0.311 4.631 4.320 -0.001 0.000 0.239 43 A C 1.623 179.206 177.584 -0.001 0.000 1.043 43 A CA 1.214 53.333 52.037 0.137 0.000 0.756 43 A CB -0.415 18.640 19.000 0.091 0.000 0.963 43 A HN 0.659 nan 8.150 nan 0.000 0.511 44 G N 1.193 109.990 108.800 -0.004 0.000 2.168 44 G HA2 0.122 4.081 3.960 -0.001 0.000 0.263 44 G HA3 0.122 4.081 3.960 -0.001 0.000 0.263 44 G C 1.700 176.295 174.900 -0.508 0.000 0.977 44 G CA 1.049 46.098 45.100 -0.085 0.000 0.659 44 G HN 2.896 nan 8.290 nan 0.000 0.533 45 G N -1.452 106.686 108.800 -1.102 0.000 2.143 45 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.249 45 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.249 45 G C 0.382 174.899 174.900 -0.637 0.000 0.981 45 G CA 0.851 44.916 45.100 -1.725 0.000 0.665 45 G HN 0.935 nan 8.290 nan 0.000 0.528 46 N N 0.097 118.608 118.700 -0.315 0.000 2.443 46 N HA 0.475 5.215 4.740 -0.001 0.000 0.294 46 N C -0.268 175.255 175.510 0.020 0.000 1.289 46 N CA -0.404 52.574 53.050 -0.120 0.000 0.966 46 N CB 0.378 38.813 38.487 -0.087 0.000 1.122 46 N HN 0.226 nan 8.380 nan 0.000 0.569 47 N N 0.086 118.793 118.700 0.011 0.000 2.533 47 N HA 0.157 4.897 4.740 -0.001 0.000 0.289 47 N C 0.251 175.726 175.510 -0.058 0.000 1.103 47 N CA -0.205 52.846 53.050 0.002 0.000 0.877 47 N CB 1.144 39.682 38.487 0.084 0.000 1.419 47 N HN 0.093 nan 8.380 nan 0.000 0.517 48 V N 3.966 123.812 119.914 -0.113 0.000 2.427 48 V HA -0.112 4.007 4.120 -0.001 0.000 0.248 48 V C 2.006 178.062 176.094 -0.064 0.000 1.051 48 V CA 1.506 63.756 62.300 -0.083 0.000 1.048 48 V CB -0.227 31.538 31.823 -0.097 0.000 0.666 48 V HN 0.672 nan 8.190 nan 0.000 0.456 49 I N -1.420 119.105 120.570 -0.074 0.000 2.731 49 I HA 0.060 4.230 4.170 -0.001 0.000 0.260 49 I C 0.798 176.900 176.117 -0.024 0.000 1.138 49 I CA 0.766 62.038 61.300 -0.047 0.000 1.461 49 I CB 0.190 38.159 38.000 -0.052 0.000 1.128 49 I HN 0.219 nan 8.210 nan 0.000 0.438 50 M N 0.904 120.494 119.600 -0.016 0.000 2.236 50 M HA 0.284 4.764 4.480 -0.001 0.000 0.228 50 M C -2.048 174.258 176.300 0.010 0.000 0.906 50 M CA -1.803 53.500 55.300 0.005 0.000 0.761 50 M CB 0.456 33.069 32.600 0.022 0.000 1.439 50 M HN -0.229 nan 8.290 nan 0.000 0.394 51 P HA -0.177 nan 4.420 nan 0.000 0.217 51 P C 0.868 178.172 177.300 0.006 0.000 1.148 51 P CA 1.603 64.702 63.100 -0.001 0.000 0.834 51 P CB 0.330 32.027 31.700 -0.006 0.000 0.783 52 E N -0.795 119.412 120.200 0.011 0.000 2.285 52 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 52 E C 0.459 177.071 176.600 0.021 0.000 0.997 52 E CA 0.555 56.963 56.400 0.013 0.000 0.845 52 E CB -0.112 29.596 29.700 0.012 0.000 0.782 52 E HN 0.172 nan 8.360 nan 0.000 0.491 53 K N 2.402 122.822 120.400 0.033 0.000 2.751 53 K HA 0.065 4.385 4.320 -0.001 0.000 0.252 53 K C 0.192 176.828 176.600 0.059 0.000 1.277 53 K CA 0.078 56.394 56.287 0.049 0.000 1.226 53 K CB -0.283 32.257 32.500 0.066 0.000 1.658 53 K HN 0.162 nan 8.250 nan 0.000 0.303 54 T N -2.711 111.859 114.554 0.027 0.000 2.732 54 T HA 0.291 4.641 4.350 -0.001 0.000 0.287 54 T C 1.151 175.837 174.700 -0.023 0.000 0.993 54 T CA -0.609 61.488 62.100 -0.004 0.000 0.966 54 T CB 0.733 69.580 68.868 -0.034 0.000 1.047 54 T HN 0.313 nan 8.240 nan 0.000 0.527 55 L N 0.264 121.433 121.223 -0.090 0.000 2.791 55 L HA 0.225 4.565 4.340 -0.001 0.000 0.239 55 L C 0.866 177.854 176.870 0.197 0.000 1.203 55 L CA -0.480 54.367 54.840 0.012 0.000 1.002 55 L CB -0.263 41.783 42.059 -0.021 0.000 1.295 55 L HN 0.544 nan 8.230 nan 0.000 0.504 56 Q N 1.392 121.251 119.800 0.097 0.000 2.306 56 Q HA 0.062 4.402 4.340 -0.001 0.000 0.241 56 Q C 1.265 177.321 176.000 0.093 0.000 0.948 56 Q CA -0.208 55.681 55.803 0.143 0.000 0.886 56 Q CB 1.321 30.106 28.738 0.079 0.000 1.227 56 Q HN 0.107 nan 8.270 nan 0.000 0.457 57 K N 1.823 122.266 120.400 0.073 0.000 2.063 57 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 57 K C 0.803 177.418 176.600 0.026 0.000 1.048 57 K CA 2.239 58.547 56.287 0.034 0.000 0.928 57 K CB -0.402 32.104 32.500 0.011 0.000 0.713 57 K HN 0.649 nan 8.250 nan 0.000 0.442 58 D N 1.657 122.073 120.400 0.026 0.000 2.097 58 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 58 D C 1.969 178.280 176.300 0.019 0.000 0.989 58 D CA 1.965 55.976 54.000 0.019 0.000 0.827 58 D CB -0.548 40.262 40.800 0.017 0.000 0.966 58 D HN 0.306 nan 8.370 nan 0.000 0.456 59 A N 0.622 123.456 122.820 0.023 0.000 1.898 59 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 59 A C 2.642 180.241 177.584 0.024 0.000 1.181 59 A CA 1.117 53.168 52.037 0.022 0.000 0.620 59 A CB -0.895 18.118 19.000 0.021 0.000 0.819 59 A HN 0.291 nan 8.150 nan 0.000 0.442 60 L N -0.274 120.966 121.223 0.028 0.000 2.042 60 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 60 L C 2.891 179.772 176.870 0.019 0.000 1.076 60 L CA 1.550 56.406 54.840 0.027 0.000 0.749 60 L CB -0.518 41.560 42.059 0.032 0.000 0.893 60 L HN 0.347 nan 8.230 nan 0.000 0.432 61 S N -0.777 114.933 115.700 0.016 0.000 2.343 61 S HA -0.188 4.281 4.470 -0.001 0.000 0.219 61 S C 1.989 176.595 174.600 0.010 0.000 1.033 61 S CA 1.893 60.099 58.200 0.010 0.000 1.014 61 S CB -0.494 62.710 63.200 0.007 0.000 0.915 61 S HN 0.414 nan 8.310 nan 0.000 0.435 62 T N 2.816 117.377 114.554 0.011 0.000 2.737 62 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 62 T C 1.365 176.073 174.700 0.012 0.000 1.040 62 T CA 1.180 63.286 62.100 0.011 0.000 1.142 62 T CB -0.349 68.526 68.868 0.012 0.000 0.861 62 T HN 0.314 nan 8.240 nan 0.000 0.456 63 N N 0.846 119.556 118.700 0.016 0.000 2.336 63 N HA 0.060 4.799 4.740 -0.001 0.000 0.189 63 N C 0.035 175.555 175.510 0.016 0.000 1.113 63 N CA 0.115 53.176 53.050 0.019 0.000 0.858 63 N CB 0.191 38.693 38.487 0.026 0.000 0.970 63 N HN 0.512 nan 8.380 nan 0.000 0.471 64 Q N -0.617 119.190 119.800 0.012 0.000 2.475 64 Q HA -0.161 4.178 4.340 -0.001 0.000 0.280 64 Q C 0.093 176.100 176.000 0.012 0.000 1.234 64 Q CA 0.502 56.310 55.803 0.007 0.000 0.873 64 Q CB -0.876 27.861 28.738 -0.000 0.000 1.256 64 Q HN 0.269 nan 8.270 nan 0.000 0.475 65 M N -0.688 118.924 119.600 0.020 0.000 2.346 65 M HA 0.127 4.607 4.480 -0.001 0.000 0.280 65 M C 0.522 176.837 176.300 0.025 0.000 1.075 65 M CA 0.118 55.435 55.300 0.029 0.000 0.989 65 M CB 0.042 32.664 32.600 0.036 0.000 1.447 65 M HN 0.117 nan 8.290 nan 0.000 0.511 66 N N 2.367 121.077 118.700 0.016 0.000 3.091 66 N HA 0.083 4.823 4.740 -0.001 0.000 0.301 66 N C -0.810 174.703 175.510 0.005 0.000 1.325 66 N CA -0.011 53.045 53.050 0.009 0.000 1.143 66 N CB 0.212 38.702 38.487 0.004 0.000 1.450 66 N HN 0.235 nan 8.380 nan 0.000 0.542 67 S N -2.714 112.993 115.700 0.012 0.000 2.570 67 S HA 0.297 4.767 4.470 -0.001 0.000 0.270 67 S C 0.794 175.408 174.600 0.023 0.000 1.149 67 S CA -0.795 57.412 58.200 0.012 0.000 0.837 67 S CB 0.928 64.134 63.200 0.011 0.000 1.124 67 S HN -0.171 nan 8.310 nan 0.000 0.465 68 V N 2.021 121.948 119.914 0.022 0.000 2.295 68 V HA -0.040 4.080 4.120 -0.001 0.000 0.246 68 V C 2.805 178.930 176.094 0.052 0.000 1.049 68 V CA 2.658 64.979 62.300 0.034 0.000 1.024 68 V CB -1.555 30.286 31.823 0.029 0.000 0.648 68 V HN 1.079 nan 8.190 nan 0.000 0.447 69 G N -0.396 108.433 108.800 0.048 0.000 2.469 69 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 69 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 69 G C 1.749 176.705 174.900 0.094 0.000 1.150 69 G CA 1.226 46.365 45.100 0.066 0.000 0.763 69 G HN 0.632 nan 8.290 nan 0.000 0.561 70 A N 0.560 123.421 122.820 0.068 0.000 1.898 70 A HA 0.128 4.448 4.320 -0.001 0.000 0.216 70 A C 2.416 180.072 177.584 0.121 0.000 1.181 70 A CA 1.217 53.302 52.037 0.080 0.000 0.620 70 A CB -0.293 18.733 19.000 0.043 0.000 0.819 70 A HN 0.377 nan 8.150 nan 0.000 0.442 71 I N 0.397 121.021 120.570 0.091 0.000 2.252 71 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 71 I C 2.860 179.036 176.117 0.099 0.000 1.102 71 I CA 1.799 63.151 61.300 0.087 0.000 1.385 71 I CB -0.657 37.381 38.000 0.064 0.000 1.064 71 I HN 0.537 nan 8.210 nan 0.000 0.414 72 T N -1.434 113.180 114.554 0.101 0.000 2.788 72 T HA -0.279 4.071 4.350 -0.001 0.000 0.268 72 T C 1.924 176.689 174.700 0.108 0.000 1.044 72 T CA 1.181 63.336 62.100 0.092 0.000 1.139 72 T CB -0.858 68.060 68.868 0.083 0.000 0.867 72 T HN 0.391 nan 8.240 nan 0.000 0.454 73 Y N 1.785 122.112 120.300 0.045 0.000 2.145 73 Y HA -0.139 4.411 4.550 -0.001 0.000 0.286 73 Y C 2.929 178.865 175.900 0.061 0.000 1.145 73 Y CA 2.015 60.144 58.100 0.048 0.000 1.148 73 Y CB -0.382 38.101 38.460 0.038 0.000 0.981 73 Y HN 0.286 nan 8.280 nan 0.000 0.507 74 Q N -0.723 119.205 119.800 0.214 0.000 2.119 74 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 74 Q C 2.102 178.166 176.000 0.106 0.000 0.972 74 Q CA 1.829 57.726 55.803 0.157 0.000 0.847 74 Q CB -0.153 28.686 28.738 0.168 0.000 0.903 74 Q HN 0.415 nan 8.270 nan 0.000 0.433 75 V N 0.210 120.181 119.914 0.094 0.000 2.358 75 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 75 V C 2.180 178.371 176.094 0.162 0.000 1.047 75 V CA 2.159 64.527 62.300 0.114 0.000 1.035 75 V CB -0.748 31.078 31.823 0.006 0.000 0.658 75 V HN 0.477 nan 8.190 nan 0.000 0.452 76 T N 0.339 114.917 114.554 0.041 0.000 2.708 76 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 76 T C 1.610 176.275 174.700 -0.059 0.000 1.037 76 T CA 1.626 63.721 62.100 -0.008 0.000 1.146 76 T CB -0.234 68.582 68.868 -0.086 0.000 0.865 76 T HN 0.449 nan 8.240 nan 0.000 0.435 77 N N 0.132 118.737 118.700 -0.158 0.000 2.282 77 N HA 0.249 4.989 4.740 -0.001 0.000 0.185 77 N C 0.993 176.468 175.510 -0.058 0.000 1.099 77 N CA 0.577 53.517 53.050 -0.184 0.000 0.878 77 N CB 0.827 39.047 38.487 -0.444 0.000 0.993 77 N HN 0.500 nan 8.380 nan 0.000 0.481 78 G N 1.667 110.479 108.800 0.021 0.000 2.860 78 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.553 78 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.553 78 G C -0.668 174.278 174.900 0.076 0.000 1.439 78 G CA -0.328 44.811 45.100 0.065 0.000 0.879 78 G HN 0.370 nan 8.290 nan 0.000 0.545 79 K N 0.734 121.185 120.400 0.086 0.000 2.589 79 K HA 0.495 4.815 4.320 -0.001 0.000 0.253 79 K C 0.659 177.299 176.600 0.068 0.000 0.974 79 K CA 0.481 56.821 56.287 0.088 0.000 0.835 79 K CB 0.334 32.901 32.500 0.111 0.000 1.272 79 K HN 1.176 nan 8.250 nan 0.000 0.444 80 N N 1.570 120.301 118.700 0.051 0.000 1.241 80 N HA -0.402 4.337 4.740 -0.001 0.000 0.135 80 N C 0.541 176.068 175.510 0.027 0.000 0.723 80 N CA 1.769 54.841 53.050 0.036 0.000 0.950 80 N CB -1.117 37.393 38.487 0.038 0.000 1.215 80 N HN 0.609 nan 8.380 nan 0.000 0.520 81 A N 0.446 123.281 122.820 0.025 0.000 2.238 81 A HA 0.182 4.501 4.320 -0.001 0.000 0.208 81 A C 0.837 178.433 177.584 0.019 0.000 1.177 81 A CA 0.313 52.357 52.037 0.013 0.000 0.804 81 A CB -0.273 18.730 19.000 0.004 0.000 0.823 81 A HN 0.419 nan 8.150 nan 0.000 0.482 82 M N 2.241 121.871 119.600 0.051 0.000 2.120 82 M HA 0.306 4.786 4.480 -0.001 0.000 0.354 82 M C -2.451 173.888 176.300 0.066 0.000 1.287 82 M CA -2.271 53.082 55.300 0.089 0.000 1.103 82 M CB 1.253 33.948 32.600 0.157 0.000 1.623 82 M HN -0.034 nan 8.290 nan 0.000 0.471 83 P HA 0.261 nan 4.420 nan 0.000 0.274 83 P C -1.402 175.822 177.300 -0.127 0.000 1.256 83 P CA -0.454 62.580 63.100 -0.110 0.000 0.795 83 P CB 0.491 32.041 31.700 -0.250 0.000 1.038 84 A N 0.203 122.903 122.820 -0.201 0.000 2.310 84 A HA 0.513 4.833 4.320 -0.001 0.000 0.299 84 A C -0.170 177.224 177.584 -0.316 0.000 1.147 84 A CA -0.351 51.614 52.037 -0.119 0.000 0.818 84 A CB -0.306 18.644 19.000 -0.083 0.000 1.096 84 A HN 0.450 nan 8.150 nan 0.000 0.495 85 F N 1.060 120.994 119.950 -0.027 0.000 2.706 85 F HA 0.222 4.748 4.527 -0.001 0.000 0.313 85 F C 2.154 177.942 175.800 -0.020 0.000 1.096 85 F CA 0.422 58.410 58.000 -0.020 0.000 1.219 85 F CB 0.301 39.295 39.000 -0.010 0.000 1.051 85 F HN 0.704 nan 8.300 nan 0.000 0.568 86 G N 0.442 109.302 108.800 0.099 0.000 2.475 86 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 86 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 86 G C 1.973 176.893 174.900 0.032 0.000 1.125 86 G CA 1.090 46.219 45.100 0.048 0.000 0.755 86 G HN 0.481 nan 8.290 nan 0.000 0.565 87 G N -0.573 108.232 108.800 0.009 0.000 2.511 87 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.217 87 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.217 87 G C 1.746 176.656 174.900 0.018 0.000 1.133 87 G CA 0.571 45.671 45.100 0.001 0.000 0.792 87 G HN 0.439 nan 8.290 nan 0.000 0.539 88 R N -1.111 119.413 120.500 0.041 0.000 2.175 88 R HA 0.362 4.702 4.340 -0.001 0.000 0.202 88 R C 0.157 176.515 176.300 0.097 0.000 1.018 88 R CA 0.093 56.232 56.100 0.064 0.000 1.029 88 R CB 0.039 30.391 30.300 0.087 0.000 0.959 88 R HN 0.209 nan 8.270 nan 0.000 0.480 89 L N 0.940 122.234 121.223 0.119 0.000 2.354 89 L HA 0.351 4.691 4.340 -0.001 0.000 0.269 89 L C 0.102 177.021 176.870 0.081 0.000 1.005 89 L CA -0.960 53.943 54.840 0.106 0.000 0.819 89 L CB 1.963 44.091 42.059 0.116 0.000 1.311 89 L HN 0.081 nan 8.230 nan 0.000 0.423 90 S N -0.639 115.107 115.700 0.077 0.000 2.600 90 S HA 0.079 4.548 4.470 -0.001 0.000 0.265 90 S C 0.499 175.136 174.600 0.063 0.000 1.325 90 S CA -0.501 57.737 58.200 0.063 0.000 1.002 90 S CB 1.130 64.367 63.200 0.062 0.000 0.921 90 S HN 0.626 nan 8.310 nan 0.000 0.554 91 D N 1.036 121.466 120.400 0.050 0.000 2.116 91 D HA -0.102 4.537 4.640 -0.001 0.000 0.193 91 D C 1.357 177.691 176.300 0.057 0.000 0.998 91 D CA 1.661 55.690 54.000 0.048 0.000 0.836 91 D CB -0.417 40.406 40.800 0.038 0.000 0.951 91 D HN 0.643 nan 8.370 nan 0.000 0.449 92 D N 0.392 120.828 120.400 0.061 0.000 2.117 92 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 92 D C 1.542 177.915 176.300 0.122 0.000 0.987 92 D CA 0.786 54.831 54.000 0.076 0.000 0.829 92 D CB -0.292 40.542 40.800 0.056 0.000 0.961 92 D HN 0.193 nan 8.370 nan 0.000 0.460 93 D N 0.232 120.718 120.400 0.142 0.000 2.123 93 D HA -0.104 4.536 4.640 -0.001 0.000 0.196 93 D C 2.256 178.589 176.300 0.056 0.000 0.992 93 D CA 0.529 54.616 54.000 0.145 0.000 0.833 93 D CB -0.194 40.678 40.800 0.120 0.000 0.954 93 D HN 0.300 nan 8.370 nan 0.000 0.455 94 I N 0.991 121.594 120.570 0.055 0.000 2.353 94 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 94 I C 2.282 178.428 176.117 0.049 0.000 1.119 94 I CA 0.736 62.058 61.300 0.037 0.000 1.417 94 I CB -0.065 37.961 38.000 0.043 0.000 1.078 94 I HN -0.116 nan 8.210 nan 0.000 0.421 95 E N 0.913 121.149 120.200 0.060 0.000 2.077 95 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 95 E C 1.673 178.314 176.600 0.068 0.000 0.989 95 E CA 1.282 57.718 56.400 0.061 0.000 0.800 95 E CB -0.283 29.451 29.700 0.058 0.000 0.746 95 E HN 0.471 nan 8.360 nan 0.000 0.452 96 D N 0.414 120.862 120.400 0.081 0.000 2.117 96 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 96 D C 2.023 178.374 176.300 0.085 0.000 0.982 96 D CA 0.499 54.552 54.000 0.088 0.000 0.828 96 D CB -0.260 40.620 40.800 0.134 0.000 0.967 96 D HN -0.005 nan 8.370 nan 0.000 0.464 97 V N 0.758 120.711 119.914 0.064 0.000 2.515 97 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 97 V C 2.166 178.372 176.094 0.188 0.000 1.058 97 V CA 1.864 64.246 62.300 0.137 0.000 1.064 97 V CB -0.342 31.529 31.823 0.081 0.000 0.675 97 V HN 0.164 nan 8.190 nan 0.000 0.461 98 A N -0.756 122.130 122.820 0.109 0.000 1.902 98 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 98 A C 2.448 180.067 177.584 0.058 0.000 1.181 98 A CA 2.288 54.376 52.037 0.084 0.000 0.623 98 A CB -0.779 18.259 19.000 0.063 0.000 0.818 98 A HN 0.570 nan 8.150 nan 0.000 0.443 99 S N -1.166 114.571 115.700 0.061 0.000 2.383 99 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 99 S C 1.644 176.249 174.600 0.008 0.000 1.026 99 S CA 1.296 59.513 58.200 0.028 0.000 0.981 99 S CB -0.531 62.693 63.200 0.039 0.000 0.818 99 S HN 0.635 nan 8.310 nan 0.000 0.472 100 F N 2.383 122.280 119.950 -0.089 0.000 2.102 100 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 100 F C 2.140 177.776 175.800 -0.274 0.000 1.105 100 F CA 1.125 59.023 58.000 -0.170 0.000 1.239 100 F CB -0.380 38.537 39.000 -0.139 0.000 0.991 100 F HN -0.053 nan 8.300 nan 0.000 0.474 101 V N 1.085 120.850 119.914 -0.248 0.000 2.287 101 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 101 V C 2.419 178.301 176.094 -0.354 0.000 1.053 101 V CA 2.181 64.304 62.300 -0.294 0.000 1.027 101 V CB -0.687 31.187 31.823 0.084 0.000 0.646 101 V HN 0.406 nan 8.190 nan 0.000 0.447 102 L N -0.302 120.792 121.223 -0.215 0.000 2.046 102 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 102 L C 2.717 179.413 176.870 -0.289 0.000 1.077 102 L CA 1.785 56.513 54.840 -0.188 0.000 0.747 102 L CB -0.703 41.297 42.059 -0.099 0.000 0.896 102 L HN 0.394 nan 8.230 nan 0.000 0.432 103 S N -0.723 114.766 115.700 -0.350 0.000 2.359 103 S HA -0.222 4.248 4.470 -0.001 0.000 0.224 103 S C 2.060 176.318 174.600 -0.571 0.000 1.035 103 S CA 1.292 59.264 58.200 -0.378 0.000 1.018 103 S CB -0.068 62.944 63.200 -0.314 0.000 0.876 103 S HN 0.388 nan 8.310 nan 0.000 0.448 104 Q N 0.657 119.865 119.800 -0.985 0.000 2.119 104 Q HA -0.030 4.309 4.340 -0.001 0.000 0.201 104 Q C 2.513 177.847 176.000 -1.110 0.000 0.972 104 Q CA 1.293 56.260 55.803 -1.393 0.000 0.847 104 Q CB -1.020 26.070 28.738 -2.747 0.000 0.903 104 Q HN 0.596 nan 8.270 nan 0.000 0.433 105 S N 0.671 115.927 115.700 -0.739 0.000 2.370 105 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 105 S C 1.618 176.102 174.600 -0.193 0.000 1.033 105 S CA 1.018 59.061 58.200 -0.261 0.000 1.011 105 S CB 0.095 63.240 63.200 -0.091 0.000 0.852 105 S HN 0.276 nan 8.310 nan 0.000 0.457 106 E N 0.830 120.891 120.200 -0.232 0.000 2.268 106 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 106 E C 1.476 177.986 176.600 -0.150 0.000 0.995 106 E CA 0.818 57.123 56.400 -0.157 0.000 0.836 106 E CB -0.109 29.502 29.700 -0.149 0.000 0.763 106 E HN 0.579 nan 8.360 nan 0.000 0.491 107 K N 0.081 120.349 120.400 -0.219 0.000 2.387 107 K HA 0.151 4.470 4.320 -0.001 0.000 0.198 107 K C 0.288 176.821 176.600 -0.111 0.000 1.022 107 K CA 0.056 56.241 56.287 -0.170 0.000 1.128 107 K CB 0.547 32.917 32.500 -0.216 0.000 0.853 107 K HN -0.160 nan 8.250 nan 0.000 0.523 108 S N -0.124 115.530 115.700 -0.077 0.000 3.476 108 S HA -0.167 4.303 4.470 -0.001 0.000 0.309 108 S C -0.520 174.202 174.600 0.203 0.000 1.222 108 S CA 0.953 59.195 58.200 0.070 0.000 0.922 108 S CB -1.622 61.610 63.200 0.052 0.000 1.023 108 S HN 0.670 nan 8.310 nan 0.000 0.591 109 W N -0.479 120.753 121.300 -0.115 0.000 3.520 109 W HA -0.250 4.410 4.660 -0.000 0.000 0.305 109 W C 0.341 176.818 176.519 -0.070 0.000 1.150 109 W CA 0.530 57.804 57.345 -0.119 0.000 0.656 109 W CB -2.241 27.157 29.460 -0.102 0.000 2.198 109 W HN 0.422 nan 8.180 nan 0.000 1.417 110 N N 0.000 118.734 118.700 0.057 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 110 N CA 0.000 53.073 53.050 0.038 0.000 0.885 110 N CB 0.000 38.498 38.487 0.019 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667