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 3ohw_1_A DATA FIRST_RESID 731 DATA SEQUENCE DKVAVKNAIR AAYRQVFERD LEPYIINSEF TALESKLSNN EINVKEFIEG DATA SEQUENCE LGTSELYXKE FYAPYPNTKV IEXGTKHFLG RAPLNQKEIQ QYNQILASQG DATA SEQUENCE LKAFIGAXVN GXEYLQTFGE DTVPYRR 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 731 D HA 0.000 nan 4.640 nan 0.000 0.175 731 D C 0.000 176.284 176.300 -0.026 0.000 2.045 731 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 731 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 732 K N 1.638 122.023 120.400 -0.024 0.000 2.308 732 K HA 0.156 4.477 4.320 0.002 0.000 0.197 732 K C 2.216 178.795 176.600 -0.035 0.000 1.049 732 K CA 1.079 57.349 56.287 -0.027 0.000 0.991 732 K CB 0.633 33.123 32.500 -0.017 0.000 0.836 732 K HN 0.044 nan 8.250 nan 0.000 0.500 733 V N -0.714 119.181 119.914 -0.031 0.000 2.515 733 V HA -0.021 4.100 4.120 0.002 0.000 0.250 733 V C 2.090 178.154 176.094 -0.049 0.000 1.058 733 V CA 1.609 63.889 62.300 -0.034 0.000 1.064 733 V CB -0.597 31.210 31.823 -0.026 0.000 0.675 733 V HN 0.267 nan 8.190 nan 0.000 0.461 734 A N 0.719 123.509 122.820 -0.050 0.000 1.858 734 A HA -0.107 4.214 4.320 0.002 0.000 0.216 734 A C 2.411 179.939 177.584 -0.094 0.000 1.190 734 A CA 2.518 54.517 52.037 -0.063 0.000 0.617 734 A CB -1.127 17.843 19.000 -0.052 0.000 0.827 734 A HN 0.536 nan 8.150 nan 0.000 0.443 735 V N 0.919 120.776 119.914 -0.095 0.000 2.282 735 V HA -0.307 3.814 4.120 0.002 0.000 0.249 735 V C 2.666 178.660 176.094 -0.165 0.000 1.057 735 V CA 2.407 64.624 62.300 -0.139 0.000 1.032 735 V CB -0.735 31.024 31.823 -0.105 0.000 0.645 735 V HN 0.587 nan 8.190 nan 0.000 0.447 736 K N 0.405 120.739 120.400 -0.111 0.000 2.057 736 K HA -0.199 4.122 4.320 0.002 0.000 0.207 736 K C 1.940 178.473 176.600 -0.113 0.000 1.049 736 K CA 1.739 57.967 56.287 -0.098 0.000 0.931 736 K CB -0.461 32.008 32.500 -0.053 0.000 0.714 736 K HN 0.484 nan 8.250 nan 0.000 0.440 737 N N 0.966 119.605 118.700 -0.102 0.000 2.188 737 N HA -0.119 4.622 4.740 0.002 0.000 0.184 737 N C 1.731 177.157 175.510 -0.140 0.000 1.018 737 N CA 1.223 54.216 53.050 -0.095 0.000 0.858 737 N CB -0.400 38.042 38.487 -0.075 0.000 0.989 737 N HN 0.254 nan 8.380 nan 0.000 0.426 738 A N 1.999 124.708 122.820 -0.186 0.000 1.829 738 A HA -0.125 4.196 4.320 0.002 0.000 0.216 738 A C 2.290 179.661 177.584 -0.355 0.000 1.207 738 A CA 1.272 53.156 52.037 -0.256 0.000 0.622 738 A CB -1.055 17.761 19.000 -0.307 0.000 0.846 738 A HN 0.185 nan 8.150 nan 0.000 0.447 739 I N -0.662 119.610 120.570 -0.497 0.000 2.093 739 I HA -0.411 3.760 4.170 0.002 0.000 0.239 739 I C 2.769 178.581 176.117 -0.509 0.000 1.026 739 I CA 2.390 63.297 61.300 -0.654 0.000 1.295 739 I CB -0.532 37.162 38.000 -0.511 0.000 1.007 739 I HN 0.484 nan 8.210 nan 0.000 0.401 740 R N 1.119 121.463 120.500 -0.260 0.000 2.113 740 R HA -0.260 4.081 4.340 0.002 0.000 0.244 740 R C 2.353 178.611 176.300 -0.070 0.000 1.142 740 R CA 2.120 58.165 56.100 -0.091 0.000 0.953 740 R CB -0.397 29.882 30.300 -0.034 0.000 0.860 740 R HN 0.444 nan 8.270 nan 0.000 0.438 741 A N 0.659 123.413 122.820 -0.111 0.000 1.908 741 A HA -0.137 4.184 4.320 0.002 0.000 0.218 741 A C 2.379 179.914 177.584 -0.082 0.000 1.181 741 A CA 1.877 53.864 52.037 -0.083 0.000 0.627 741 A CB -0.836 18.102 19.000 -0.103 0.000 0.818 741 A HN 0.610 nan 8.150 nan 0.000 0.445 742 A N -0.824 121.909 122.820 -0.145 0.000 1.834 742 A HA -0.097 4.224 4.320 0.002 0.000 0.216 742 A C 2.028 179.652 177.584 0.066 0.000 1.203 742 A CA 1.722 53.710 52.037 -0.082 0.000 0.621 742 A CB -1.147 17.816 19.000 -0.061 0.000 0.841 742 A HN 0.540 nan 8.150 nan 0.000 0.446 743 Y N 0.115 120.504 120.300 0.148 0.000 2.139 743 Y HA -0.248 4.303 4.550 0.002 0.000 0.282 743 Y C 2.681 178.712 175.900 0.217 0.000 1.179 743 Y CA 1.430 59.688 58.100 0.263 0.000 1.161 743 Y CB -0.746 37.800 38.460 0.144 0.000 0.970 743 Y HN 0.211 nan 8.280 nan 0.000 0.511 744 R N 0.096 120.742 120.500 0.243 0.000 2.082 744 R HA -0.223 4.118 4.340 0.002 0.000 0.234 744 R C 2.261 178.612 176.300 0.084 0.000 1.136 744 R CA 1.884 58.072 56.100 0.147 0.000 0.935 744 R CB -0.899 29.446 30.300 0.075 0.000 0.842 744 R HN 0.389 nan 8.270 nan 0.000 0.430 745 Q N 0.368 120.169 119.800 0.002 0.000 2.124 745 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 745 Q C 1.939 177.824 176.000 -0.192 0.000 0.977 745 Q CA 1.611 57.363 55.803 -0.085 0.000 0.850 745 Q CB -0.041 28.606 28.738 -0.152 0.000 0.901 745 Q HN 0.141 nan 8.270 nan 0.000 0.429 746 V N -0.615 119.110 119.914 -0.314 0.000 2.374 746 V HA -0.041 4.080 4.120 0.002 0.000 0.241 746 V C 1.164 176.710 176.094 -0.913 0.000 1.034 746 V CA 1.324 63.158 62.300 -0.777 0.000 1.037 746 V CB -0.352 30.936 31.823 -0.892 0.000 0.682 746 V HN 0.309 nan 8.190 nan 0.000 0.463 747 F N 0.039 119.938 119.950 -0.085 0.000 2.692 747 F HA 0.282 4.810 4.527 0.002 0.000 0.303 747 F C 1.164 177.078 175.800 0.190 0.000 1.114 747 F CA -0.144 57.944 58.000 0.146 0.000 1.361 747 F CB -0.805 38.330 39.000 0.225 0.000 1.063 747 F HN 0.205 nan 8.300 nan 0.000 0.550 748 E N 0.621 120.940 120.200 0.197 0.000 2.805 748 E HA -0.297 4.054 4.350 0.002 0.000 0.266 748 E C 0.486 177.205 176.600 0.199 0.000 1.092 748 E CA 0.753 57.275 56.400 0.203 0.000 0.781 748 E CB -0.880 28.979 29.700 0.266 0.000 1.379 748 E HN 0.587 nan 8.360 nan 0.000 0.433 749 R N 0.049 120.679 120.500 0.217 0.000 2.829 749 R HA 0.125 4.466 4.340 0.002 0.000 0.283 749 R C -2.037 174.368 176.300 0.175 0.000 1.013 749 R CA -0.734 55.468 56.100 0.169 0.000 0.848 749 R CB 0.977 31.369 30.300 0.153 0.000 1.291 749 R HN -0.095 nan 8.270 nan 0.000 0.496 750 D N 2.961 123.437 120.400 0.128 0.000 2.317 750 D HA 0.240 4.881 4.640 0.002 0.000 0.252 750 D C 0.143 176.475 176.300 0.053 0.000 1.174 750 D CA 0.033 54.109 54.000 0.127 0.000 0.866 750 D CB 0.957 41.819 40.800 0.103 0.000 1.127 750 D HN 0.257 nan 8.370 nan 0.000 0.467 751 L N 2.216 123.426 121.223 -0.023 0.000 2.417 751 L HA 0.087 4.429 4.340 0.002 0.000 0.268 751 L C 0.768 177.543 176.870 -0.159 0.000 1.158 751 L CA -0.428 54.291 54.840 -0.202 0.000 0.819 751 L CB 0.395 42.144 42.059 -0.517 0.000 1.112 751 L HN 0.175 nan 8.230 nan 0.000 0.458 752 E N 3.418 123.501 120.200 -0.195 0.000 2.344 752 E HA 0.074 4.426 4.350 0.002 0.000 0.270 752 E C -1.691 174.810 176.600 -0.164 0.000 1.021 752 E CA -1.328 55.004 56.400 -0.114 0.000 0.887 752 E CB 0.429 30.111 29.700 -0.029 0.000 0.997 752 E HN 0.296 nan 8.360 nan 0.000 0.429 753 P HA -0.280 nan 4.420 nan 0.000 0.219 753 P C 0.755 178.056 177.300 0.002 0.000 1.153 753 P CA 1.440 64.546 63.100 0.011 0.000 0.865 753 P CB -0.136 31.605 31.700 0.068 0.000 0.788 754 Y N -2.099 118.174 120.300 -0.045 0.000 2.574 754 Y HA 0.036 4.587 4.550 0.002 0.000 0.294 754 Y C 1.674 177.517 175.900 -0.094 0.000 1.142 754 Y CA 0.577 58.642 58.100 -0.058 0.000 1.314 754 Y CB -1.240 37.189 38.460 -0.051 0.000 0.991 754 Y HN -0.006 nan 8.280 nan 0.000 0.555 755 I N -0.587 119.614 120.570 -0.615 0.000 3.039 755 I HA -0.046 4.125 4.170 0.002 0.000 0.270 755 I C 2.218 178.101 176.117 -0.389 0.000 1.150 755 I CA 0.216 61.157 61.300 -0.598 0.000 1.448 755 I CB -0.053 37.516 38.000 -0.718 0.000 1.197 755 I HN 0.124 nan 8.210 nan 0.000 0.450 756 I N 1.427 121.824 120.570 -0.287 0.000 2.076 756 I HA -0.326 3.846 4.170 0.002 0.000 0.237 756 I C 2.177 178.292 176.117 -0.003 0.000 1.059 756 I CA 1.828 63.064 61.300 -0.106 0.000 1.317 756 I CB -0.551 37.418 38.000 -0.052 0.000 1.037 756 I HN 0.275 nan 8.210 nan 0.000 0.398 757 N N 0.347 119.041 118.700 -0.009 0.000 2.104 757 N HA -0.189 4.552 4.740 0.002 0.000 0.190 757 N C 1.868 177.359 175.510 -0.031 0.000 1.024 757 N CA 1.624 54.685 53.050 0.019 0.000 0.853 757 N CB -0.336 38.171 38.487 0.034 0.000 1.008 757 N HN 0.169 nan 8.380 nan 0.000 0.424 758 S N -0.702 114.948 115.700 -0.083 0.000 2.561 758 S HA 0.080 4.551 4.470 0.002 0.000 0.225 758 S C 1.272 175.742 174.600 -0.215 0.000 0.977 758 S CA 0.561 58.696 58.200 -0.108 0.000 0.926 758 S CB 0.151 63.310 63.200 -0.068 0.000 0.769 758 S HN 0.202 nan 8.310 nan 0.000 0.533 759 E N -0.695 119.290 120.200 -0.359 0.000 2.441 759 E HA 0.197 4.549 4.350 0.002 0.000 0.207 759 E C -0.527 175.644 176.600 -0.714 0.000 0.803 759 E CA 0.340 56.341 56.400 -0.665 0.000 1.240 759 E CB 0.440 29.474 29.700 -1.110 0.000 1.233 759 E HN 0.565 nan 8.360 nan 0.000 0.590 760 F N 0.630 120.564 119.950 -0.026 0.000 2.881 760 F HA 0.283 4.811 4.527 0.001 0.000 0.343 760 F C 1.580 177.439 175.800 0.098 0.000 1.233 760 F CA -0.077 57.950 58.000 0.044 0.000 1.262 760 F CB 0.564 39.644 39.000 0.133 0.000 0.980 760 F HN -0.205 nan 8.300 nan 0.000 0.506 761 T N 0.071 114.723 114.554 0.164 0.000 2.777 761 T HA -0.165 4.187 4.350 0.002 0.000 0.266 761 T C 2.372 177.160 174.700 0.147 0.000 1.040 761 T CA 1.669 63.854 62.100 0.143 0.000 1.141 761 T CB -0.097 68.815 68.868 0.073 0.000 0.868 761 T HN 0.400 nan 8.240 nan 0.000 0.444 762 A N 1.373 124.264 122.820 0.118 0.000 1.845 762 A HA -0.036 4.285 4.320 0.002 0.000 0.215 762 A C 2.176 179.844 177.584 0.140 0.000 1.195 762 A CA 1.444 53.543 52.037 0.104 0.000 0.616 762 A CB -0.934 18.109 19.000 0.071 0.000 0.832 762 A HN 0.390 nan 8.150 nan 0.000 0.443 763 L N -0.025 121.295 121.223 0.163 0.000 2.079 763 L HA -0.185 4.156 4.340 0.002 0.000 0.210 763 L C 2.445 179.545 176.870 0.383 0.000 1.081 763 L CA 1.966 56.907 54.840 0.167 0.000 0.752 763 L CB -0.747 41.245 42.059 -0.111 0.000 0.896 763 L HN 0.444 nan 8.230 nan 0.000 0.433 764 E N -0.930 119.523 120.200 0.421 0.000 2.077 764 E HA -0.221 4.130 4.350 0.002 0.000 0.193 764 E C 2.381 179.109 176.600 0.214 0.000 0.989 764 E CA 1.415 58.054 56.400 0.399 0.000 0.800 764 E CB -0.163 29.740 29.700 0.338 0.000 0.746 764 E HN 0.445 nan 8.360 nan 0.000 0.452 765 S N 0.797 116.601 115.700 0.173 0.000 2.368 765 S HA -0.164 4.308 4.470 0.002 0.000 0.225 765 S C 1.796 176.457 174.600 0.101 0.000 1.030 765 S CA 1.280 59.547 58.200 0.112 0.000 0.999 765 S CB 0.022 63.276 63.200 0.091 0.000 0.844 765 S HN 0.115 nan 8.310 nan 0.000 0.459 766 K N 0.360 120.835 120.400 0.125 0.000 2.057 766 K HA -0.048 4.273 4.320 0.002 0.000 0.207 766 K C 2.081 178.744 176.600 0.105 0.000 1.049 766 K CA 1.305 57.656 56.287 0.107 0.000 0.931 766 K CB -0.407 32.161 32.500 0.113 0.000 0.714 766 K HN 0.294 nan 8.250 nan 0.000 0.440 767 L N 1.405 122.716 121.223 0.147 0.000 1.994 767 L HA -0.170 4.171 4.340 0.002 0.000 0.208 767 L C 2.017 178.890 176.870 0.006 0.000 1.071 767 L CA 1.825 56.704 54.840 0.066 0.000 0.745 767 L CB -0.648 41.391 42.059 -0.035 0.000 0.892 767 L HN 0.022 nan 8.230 nan 0.000 0.431 768 S N 0.459 116.166 115.700 0.011 0.000 2.365 768 S HA -0.167 4.304 4.470 0.002 0.000 0.225 768 S C 1.454 176.060 174.600 0.009 0.000 1.039 768 S CA 1.602 59.802 58.200 -0.001 0.000 1.033 768 S CB -0.644 62.566 63.200 0.016 0.000 0.887 768 S HN 0.550 nan 8.310 nan 0.000 0.447 769 N N 1.826 120.541 118.700 0.025 0.000 2.434 769 N HA 0.063 4.804 4.740 0.002 0.000 0.196 769 N C -0.198 175.325 175.510 0.021 0.000 1.183 769 N CA 0.010 53.073 53.050 0.023 0.000 0.849 769 N CB -0.838 37.667 38.487 0.030 0.000 0.992 769 N HN 0.512 nan 8.380 nan 0.000 0.460 770 N N 0.796 119.506 118.700 0.017 0.000 2.669 770 N HA -0.212 4.529 4.740 0.002 0.000 0.266 770 N C 0.119 175.643 175.510 0.023 0.000 1.024 770 N CA 0.213 53.273 53.050 0.016 0.000 0.766 770 N CB -0.174 38.318 38.487 0.008 0.000 0.898 770 N HN 0.413 nan 8.380 nan 0.000 0.548 771 E N -0.237 119.984 120.200 0.035 0.000 2.399 771 E HA 0.173 4.524 4.350 0.002 0.000 0.205 771 E C 0.517 177.141 176.600 0.040 0.000 0.906 771 E CA 0.594 57.016 56.400 0.036 0.000 0.998 771 E CB 0.515 30.241 29.700 0.042 0.000 1.002 771 E HN 0.597 nan 8.360 nan 0.000 0.501 772 I N -0.531 120.071 120.570 0.053 0.000 2.865 772 I HA 0.428 4.599 4.170 0.002 0.000 0.302 772 I C -0.875 175.278 176.117 0.060 0.000 1.140 772 I CA -1.478 59.859 61.300 0.061 0.000 1.021 772 I CB 1.797 39.852 38.000 0.091 0.000 1.233 772 I HN -0.204 nan 8.210 nan 0.000 0.427 773 N N 2.836 121.570 118.700 0.056 0.000 2.447 773 N HA 0.332 5.073 4.740 0.002 0.000 0.271 773 N C 0.566 176.118 175.510 0.071 0.000 1.226 773 N CA -0.885 52.193 53.050 0.048 0.000 0.980 773 N CB 0.883 39.396 38.487 0.043 0.000 1.206 773 N HN 0.468 nan 8.380 nan 0.000 0.558 774 V N -0.246 119.696 119.914 0.046 0.000 2.392 774 V HA -0.250 3.871 4.120 0.002 0.000 0.249 774 V C 2.488 178.662 176.094 0.133 0.000 1.059 774 V CA 2.071 64.402 62.300 0.052 0.000 1.051 774 V CB -0.900 30.926 31.823 0.006 0.000 0.658 774 V HN 0.828 nan 8.190 nan 0.000 0.455 775 K N 0.168 120.646 120.400 0.130 0.000 2.032 775 K HA -0.254 4.067 4.320 0.002 0.000 0.209 775 K C 2.098 178.717 176.600 0.031 0.000 1.048 775 K CA 2.151 58.501 56.287 0.105 0.000 0.927 775 K CB -0.152 32.380 32.500 0.053 0.000 0.712 775 K HN 0.613 nan 8.250 nan 0.000 0.441 776 E N -0.355 119.871 120.200 0.043 0.000 2.072 776 E HA -0.189 4.162 4.350 0.002 0.000 0.191 776 E C 1.878 178.515 176.600 0.063 0.000 0.985 776 E CA 1.204 57.618 56.400 0.024 0.000 0.801 776 E CB -0.241 29.479 29.700 0.033 0.000 0.750 776 E HN 0.324 nan 8.360 nan 0.000 0.452 777 F N 1.418 121.356 119.950 -0.021 0.000 2.134 777 F HA -0.202 4.326 4.527 0.003 0.000 0.299 777 F C 1.876 177.657 175.800 -0.031 0.000 1.097 777 F CA 1.004 58.991 58.000 -0.021 0.000 1.264 777 F CB -0.042 38.933 39.000 -0.041 0.000 1.001 777 F HN -0.096 nan 8.300 nan 0.000 0.479 778 I N 0.964 121.678 120.570 0.240 0.000 2.179 778 I HA -0.274 3.897 4.170 0.002 0.000 0.242 778 I C 2.520 178.649 176.117 0.021 0.000 1.088 778 I CA 1.661 63.051 61.300 0.150 0.000 1.357 778 I CB -1.072 37.043 38.000 0.192 0.000 1.051 778 I HN 0.265 nan 8.210 nan 0.000 0.409 779 E N 0.176 120.345 120.200 -0.051 0.000 2.204 779 E HA -0.178 4.174 4.350 0.002 0.000 0.195 779 E C 2.341 178.858 176.600 -0.138 0.000 0.990 779 E CA 1.004 57.309 56.400 -0.158 0.000 0.821 779 E CB -0.317 29.269 29.700 -0.189 0.000 0.750 779 E HN 0.551 nan 8.360 nan 0.000 0.477 780 G N 0.698 109.422 108.800 -0.128 0.000 2.432 780 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 780 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 780 G C 1.396 176.279 174.900 -0.028 0.000 1.135 780 G CA 0.477 45.515 45.100 -0.104 0.000 0.767 780 G HN 0.140 nan 8.290 nan 0.000 0.550 781 L N 1.190 122.351 121.223 -0.104 0.000 2.072 781 L HA 0.187 4.528 4.340 0.002 0.000 0.205 781 L C 3.020 179.934 176.870 0.074 0.000 1.079 781 L CA 1.632 56.501 54.840 0.048 0.000 0.752 781 L CB -1.007 41.001 42.059 -0.086 0.000 0.906 781 L HN 0.224 nan 8.230 nan 0.000 0.436 782 G N -1.626 107.089 108.800 -0.142 0.000 2.471 782 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 782 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 782 G C 1.326 176.079 174.900 -0.244 0.000 1.125 782 G CA 1.147 45.953 45.100 -0.490 0.000 0.775 782 G HN 0.458 nan 8.290 nan 0.000 0.548 783 T N -0.880 113.624 114.554 -0.084 0.000 3.163 783 T HA 0.350 4.701 4.350 0.002 0.000 0.252 783 T C 0.946 175.712 174.700 0.110 0.000 1.056 783 T CA 0.241 62.341 62.100 0.001 0.000 0.947 783 T CB 0.107 68.945 68.868 -0.049 0.000 1.016 783 T HN 0.253 nan 8.240 nan 0.000 0.554 784 S N 0.409 116.251 115.700 0.237 0.000 2.585 784 S HA 0.395 4.866 4.470 0.002 0.000 0.277 784 S C 1.054 175.817 174.600 0.271 0.000 1.241 784 S CA -0.852 57.516 58.200 0.280 0.000 1.041 784 S CB 1.696 65.204 63.200 0.514 0.000 0.987 784 S HN 0.116 nan 8.310 nan 0.000 0.512 785 E N 0.643 120.922 120.200 0.132 0.000 2.086 785 E HA -0.185 4.166 4.350 0.002 0.000 0.200 785 E C 1.780 178.460 176.600 0.133 0.000 1.012 785 E CA 1.197 57.650 56.400 0.088 0.000 0.812 785 E CB -0.473 29.229 29.700 0.004 0.000 0.743 785 E HN 0.705 nan 8.360 nan 0.000 0.453 786 L N 0.608 121.912 121.223 0.134 0.000 1.997 786 L HA -0.200 4.141 4.340 0.002 0.000 0.216 786 L C 1.485 178.566 176.870 0.351 0.000 1.074 786 L CA 1.628 56.561 54.840 0.156 0.000 0.763 786 L CB -0.946 41.169 42.059 0.092 0.000 0.890 786 L HN 0.086 nan 8.230 nan 0.000 0.434 790 E N 0.231 120.268 120.200 -0.272 0.000 2.166 790 E HA 0.092 4.443 4.350 0.002 0.000 0.192 790 E C 0.749 176.744 176.600 -1.008 0.000 0.967 790 E CA 1.074 57.087 56.400 -0.645 0.000 0.840 790 E CB 0.246 29.507 29.700 -0.731 0.000 0.795 790 E HN 0.181 nan 8.360 nan 0.000 0.470 791 F N -1.603 118.231 119.950 -0.194 0.000 2.706 791 F HA 0.169 4.697 4.527 0.001 0.000 0.313 791 F C 1.467 177.345 175.800 0.131 0.000 1.096 791 F CA -0.413 57.581 58.000 -0.010 0.000 1.219 791 F CB 0.212 39.043 39.000 -0.282 0.000 1.051 791 F HN -0.043 nan 8.300 nan 0.000 0.568 792 Y N 0.589 120.903 120.300 0.022 0.000 2.488 792 Y HA 0.417 4.968 4.550 0.002 0.000 0.262 792 Y C 2.407 178.268 175.900 -0.066 0.000 1.108 792 Y CA 1.020 59.178 58.100 0.097 0.000 1.299 792 Y CB -0.852 37.691 38.460 0.139 0.000 1.231 792 Y HN -0.133 nan 8.280 nan 0.000 0.507 793 A N 1.397 124.395 122.820 0.297 0.000 1.894 793 A HA -0.280 4.041 4.320 0.002 0.000 0.220 793 A C 0.027 177.522 177.584 -0.149 0.000 1.237 793 A CA 2.909 55.009 52.037 0.105 0.000 0.660 793 A CB -2.320 16.687 19.000 0.011 0.000 0.835 793 A HN 0.522 nan 8.150 nan 0.000 0.461 794 P HA -0.092 nan 4.420 nan 0.000 0.217 794 P C -0.217 176.755 177.300 -0.547 0.000 1.148 794 P CA 1.262 63.975 63.100 -0.645 0.000 0.828 794 P CB -0.096 30.922 31.700 -1.136 0.000 0.783 795 Y N -2.649 117.636 120.300 -0.025 0.000 2.686 795 Y HA 0.512 5.063 4.550 0.002 0.000 0.330 795 Y C -1.869 173.964 175.900 -0.111 0.000 1.082 795 Y CA -3.096 54.975 58.100 -0.048 0.000 1.158 795 Y CB -0.767 37.678 38.460 -0.025 0.000 1.333 795 Y HN -0.286 nan 8.280 nan 0.000 0.519 796 P HA 0.154 nan 4.420 nan 0.000 0.341 796 P C 0.106 177.349 177.300 -0.095 0.000 1.332 796 P CA 0.009 63.098 63.100 -0.019 0.000 0.769 796 P CB 1.291 32.998 31.700 0.012 0.000 1.726 797 N N -0.912 117.739 118.700 -0.083 0.000 2.173 797 N HA -0.056 4.685 4.740 0.002 0.000 0.184 797 N C 1.683 177.143 175.510 -0.083 0.000 1.025 797 N CA 1.502 54.487 53.050 -0.109 0.000 0.852 797 N CB -0.585 37.860 38.487 -0.069 0.000 0.998 797 N HN 0.291 nan 8.380 nan 0.000 0.427 798 T N 0.425 114.953 114.554 -0.044 0.000 3.035 798 T HA -0.044 4.307 4.350 0.002 0.000 0.268 798 T C 1.747 176.433 174.700 -0.022 0.000 1.109 798 T CA 0.881 62.965 62.100 -0.026 0.000 1.119 798 T CB 0.173 69.033 68.868 -0.015 0.000 0.900 798 T HN 0.095 nan 8.240 nan 0.000 0.503 799 K N 1.098 121.483 120.400 -0.025 0.000 2.243 799 K HA 0.152 4.474 4.320 0.002 0.000 0.201 799 K C 1.893 178.482 176.600 -0.018 0.000 1.051 799 K CA 0.512 56.758 56.287 -0.068 0.000 0.970 799 K CB -0.507 31.934 32.500 -0.099 0.000 0.755 799 K HN 0.123 nan 8.250 nan 0.000 0.465 800 V N 1.185 121.132 119.914 0.056 0.000 2.323 800 V HA -0.206 3.916 4.120 0.002 0.000 0.244 800 V C 2.134 178.350 176.094 0.202 0.000 1.041 800 V CA 1.297 63.693 62.300 0.159 0.000 1.025 800 V CB -0.367 31.447 31.823 -0.016 0.000 0.656 800 V HN 0.211 nan 8.190 nan 0.000 0.451 801 I N -0.110 120.489 120.570 0.049 0.000 2.058 801 I HA -0.162 4.009 4.170 0.002 0.000 0.235 801 I C 1.524 177.754 176.117 0.189 0.000 1.053 801 I CA 0.989 62.339 61.300 0.083 0.000 1.313 801 I CB -1.273 36.723 38.000 -0.006 0.000 1.039 801 I HN 0.430 nan 8.210 nan 0.000 0.396 805 T N 1.205 115.865 114.554 0.177 0.000 2.759 805 T HA -0.096 4.256 4.350 0.002 0.000 0.269 805 T C 2.112 176.837 174.700 0.043 0.000 1.042 805 T CA 1.916 64.090 62.100 0.122 0.000 1.140 805 T CB -0.106 68.856 68.868 0.156 0.000 0.864 805 T HN 0.406 nan 8.240 nan 0.000 0.455 806 K N 0.054 120.408 120.400 -0.078 0.000 1.984 806 K HA -0.153 4.168 4.320 0.002 0.000 0.209 806 K C 2.241 178.703 176.600 -0.230 0.000 1.046 806 K CA 1.321 57.492 56.287 -0.192 0.000 0.934 806 K CB -0.171 32.111 32.500 -0.363 0.000 0.717 806 K HN 0.394 nan 8.250 nan 0.000 0.438 807 H N -0.753 118.169 119.070 -0.248 0.000 2.353 807 H HA -0.113 4.444 4.556 0.002 0.000 0.300 807 H C 1.982 176.885 175.328 -0.709 0.000 1.090 807 H CA 1.676 57.375 56.048 -0.582 0.000 1.327 807 H CB -0.205 28.986 29.762 -0.952 0.000 1.383 807 H HN 0.271 nan 8.280 nan 0.000 0.508 808 F N -0.514 119.434 119.950 -0.004 0.000 2.505 808 F HA 0.159 4.688 4.527 0.003 0.000 0.289 808 F C 2.149 178.032 175.800 0.137 0.000 1.101 808 F CA 0.276 58.283 58.000 0.010 0.000 1.446 808 F CB 0.164 39.111 39.000 -0.089 0.000 1.123 808 F HN -0.066 nan 8.300 nan 0.000 0.564 809 L N -0.743 120.631 121.223 0.252 0.000 2.693 809 L HA 0.389 4.730 4.340 0.002 0.000 0.235 809 L C 1.145 178.131 176.870 0.193 0.000 1.127 809 L CA 0.244 55.228 54.840 0.240 0.000 0.914 809 L CB -0.178 41.971 42.059 0.150 0.000 1.193 809 L HN 0.241 nan 8.230 nan 0.000 0.502 810 G N 2.545 111.414 108.800 0.115 0.000 2.338 810 G HA2 -0.283 3.678 3.960 0.002 0.000 0.296 810 G HA3 -0.283 3.678 3.960 0.002 0.000 0.296 810 G C 0.147 175.083 174.900 0.061 0.000 1.040 810 G CA 0.856 45.998 45.100 0.072 0.000 1.004 810 G HN 0.631 nan 8.290 nan 0.000 0.509 811 R N -2.110 118.410 120.500 0.034 0.000 2.764 811 R HA 0.804 5.145 4.340 0.002 0.000 0.276 811 R C -0.195 176.120 176.300 0.026 0.000 1.021 811 R CA -0.566 55.552 56.100 0.031 0.000 0.870 811 R CB 0.096 30.419 30.300 0.038 0.000 1.293 811 R HN 1.259 nan 8.270 nan 0.000 0.469 812 A N 0.589 123.426 122.820 0.028 0.000 2.269 812 A HA 0.696 5.018 4.320 0.002 0.000 0.319 812 A C -2.359 175.265 177.584 0.066 0.000 1.110 812 A CA -2.002 50.055 52.037 0.033 0.000 0.847 812 A CB 0.274 19.284 19.000 0.017 0.000 1.161 812 A HN 0.530 nan 8.150 nan 0.000 0.497 813 P HA 0.117 nan 4.420 nan 0.000 0.265 813 P C 0.789 178.131 177.300 0.069 0.000 1.222 813 P CA 0.081 63.250 63.100 0.116 0.000 0.767 813 P CB 0.231 32.006 31.700 0.124 0.000 0.801 814 L N 1.907 123.168 121.223 0.064 0.000 2.085 814 L HA -0.286 4.055 4.340 0.002 0.000 0.218 814 L C 1.141 178.022 176.870 0.019 0.000 1.080 814 L CA 1.930 56.790 54.840 0.032 0.000 0.776 814 L CB -0.827 41.245 42.059 0.021 0.000 0.891 814 L HN 0.603 nan 8.230 nan 0.000 0.437 815 N N -4.853 113.857 118.700 0.017 0.000 3.449 815 N HA 0.054 4.795 4.740 0.002 0.000 0.312 815 N C 0.026 175.540 175.510 0.006 0.000 1.557 815 N CA -0.636 52.418 53.050 0.007 0.000 0.864 815 N CB 0.342 38.827 38.487 -0.004 0.000 1.799 815 N HN -0.239 nan 8.380 nan 0.000 0.554 816 Q N 0.068 119.867 119.800 -0.001 0.000 2.137 816 Q HA 0.135 4.476 4.340 0.002 0.000 0.198 816 Q C 1.436 177.427 176.000 -0.016 0.000 0.960 816 Q CA 1.731 57.532 55.803 -0.003 0.000 0.847 816 Q CB -0.112 28.624 28.738 -0.004 0.000 0.915 816 Q HN 0.640 nan 8.270 nan 0.000 0.448 817 K N 0.054 120.439 120.400 -0.025 0.000 2.152 817 K HA -0.220 4.101 4.320 0.002 0.000 0.206 817 K C 1.911 178.466 176.600 -0.074 0.000 1.048 817 K CA 1.538 57.800 56.287 -0.042 0.000 0.933 817 K CB -0.043 32.432 32.500 -0.041 0.000 0.721 817 K HN 0.372 nan 8.250 nan 0.000 0.447 818 E N 0.671 120.824 120.200 -0.079 0.000 2.015 818 E HA -0.173 4.178 4.350 0.002 0.000 0.191 818 E C 2.009 178.538 176.600 -0.118 0.000 0.991 818 E CA 1.180 57.484 56.400 -0.159 0.000 0.802 818 E CB -0.088 29.555 29.700 -0.094 0.000 0.759 818 E HN 0.276 nan 8.360 nan 0.000 0.447 819 I N 1.299 121.874 120.570 0.009 0.000 2.113 819 I HA -0.402 3.770 4.170 0.002 0.000 0.242 819 I C 2.736 178.862 176.117 0.016 0.000 1.057 819 I CA 1.466 62.803 61.300 0.060 0.000 1.314 819 I CB -0.493 37.528 38.000 0.036 0.000 1.022 819 I HN 0.301 nan 8.210 nan 0.000 0.408 820 Q N 0.375 120.164 119.800 -0.019 0.000 2.096 820 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 820 Q C 2.169 178.146 176.000 -0.037 0.000 0.982 820 Q CA 1.760 57.548 55.803 -0.025 0.000 0.850 820 Q CB -0.404 28.317 28.738 -0.028 0.000 0.901 820 Q HN 0.662 nan 8.270 nan 0.000 0.422 821 Q N -0.520 119.228 119.800 -0.087 0.000 1.993 821 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 821 Q C 1.991 177.968 176.000 -0.038 0.000 0.984 821 Q CA 1.407 57.143 55.803 -0.112 0.000 0.837 821 Q CB -0.294 28.306 28.738 -0.229 0.000 0.902 821 Q HN 0.388 nan 8.270 nan 0.000 0.423 822 Y N 1.170 121.468 120.300 -0.004 0.000 2.256 822 Y HA -0.205 4.345 4.550 0.001 0.000 0.288 822 Y C 2.114 177.911 175.900 -0.171 0.000 1.155 822 Y CA 0.739 58.810 58.100 -0.048 0.000 1.203 822 Y CB -0.526 37.886 38.460 -0.080 0.000 0.980 822 Y HN 0.223 nan 8.280 nan 0.000 0.530 823 N N 0.339 119.047 118.700 0.013 0.000 2.166 823 N HA -0.177 4.564 4.740 0.002 0.000 0.186 823 N C 1.674 177.182 175.510 -0.004 0.000 1.019 823 N CA 1.210 54.237 53.050 -0.039 0.000 0.856 823 N CB -0.081 38.390 38.487 -0.027 0.000 0.993 823 N HN 0.516 nan 8.380 nan 0.000 0.426 824 Q N 0.050 119.860 119.800 0.016 0.000 2.079 824 Q HA 0.005 4.347 4.340 0.002 0.000 0.200 824 Q C 2.214 178.241 176.000 0.045 0.000 0.974 824 Q CA 0.909 56.726 55.803 0.024 0.000 0.840 824 Q CB 0.098 28.846 28.738 0.017 0.000 0.898 824 Q HN 0.426 nan 8.270 nan 0.000 0.430 825 I N 0.531 121.147 120.570 0.077 0.000 2.226 825 I HA -0.291 3.880 4.170 0.002 0.000 0.245 825 I C 2.198 178.373 176.117 0.097 0.000 1.100 825 I CA 0.911 62.276 61.300 0.109 0.000 1.374 825 I CB -0.234 37.884 38.000 0.198 0.000 1.057 825 I HN 0.247 nan 8.210 nan 0.000 0.413 826 L N 0.704 121.965 121.223 0.063 0.000 2.012 826 L HA -0.240 4.101 4.340 0.002 0.000 0.210 826 L C 2.792 179.708 176.870 0.077 0.000 1.073 826 L CA 1.625 56.505 54.840 0.067 0.000 0.748 826 L CB -0.557 41.498 42.059 -0.006 0.000 0.891 826 L HN 0.253 nan 8.230 nan 0.000 0.431 827 A N -0.648 122.204 122.820 0.053 0.000 2.067 827 A HA -0.172 4.149 4.320 0.002 0.000 0.219 827 A C 2.418 180.028 177.584 0.044 0.000 1.158 827 A CA 1.732 53.798 52.037 0.049 0.000 0.661 827 A CB -0.425 18.595 19.000 0.034 0.000 0.801 827 A HN 0.586 nan 8.150 nan 0.000 0.452 828 S N -0.565 115.163 115.700 0.047 0.000 2.327 828 S HA -0.063 4.408 4.470 0.002 0.000 0.213 828 S C 1.329 175.952 174.600 0.038 0.000 1.032 828 S CA 1.010 59.233 58.200 0.040 0.000 0.960 828 S CB -0.331 62.894 63.200 0.042 0.000 0.900 828 S HN 0.541 nan 8.310 nan 0.000 0.469 829 Q N 1.129 120.957 119.800 0.048 0.000 2.115 829 Q HA 0.544 4.885 4.340 0.002 0.000 0.249 829 Q C 0.654 176.682 176.000 0.045 0.000 0.830 829 Q CA 0.067 55.893 55.803 0.039 0.000 1.104 829 Q CB 1.042 29.800 28.738 0.033 0.000 1.207 829 Q HN 0.726 nan 8.270 nan 0.000 0.464 830 G N 0.964 109.799 108.800 0.060 0.000 2.562 830 G HA2 -0.311 3.650 3.960 0.002 0.000 0.250 830 G HA3 -0.311 3.650 3.960 0.002 0.000 0.250 830 G C 0.287 175.263 174.900 0.125 0.000 1.269 830 G CA -0.153 44.988 45.100 0.068 0.000 0.919 830 G HN 0.233 nan 8.290 nan 0.000 0.574 831 L N 0.498 121.792 121.223 0.119 0.000 2.027 831 L HA 0.069 4.410 4.340 0.002 0.000 0.206 831 L C 2.787 179.744 176.870 0.144 0.000 1.074 831 L CA 3.036 58.007 54.840 0.218 0.000 0.745 831 L CB -1.101 41.065 42.059 0.179 0.000 0.898 831 L HN 0.763 nan 8.230 nan 0.000 0.433 832 K N -0.129 120.303 120.400 0.053 0.000 2.211 832 K HA -0.140 4.181 4.320 0.002 0.000 0.204 832 K C 1.996 178.583 176.600 -0.021 0.000 1.047 832 K CA 1.398 57.677 56.287 -0.013 0.000 0.935 832 K CB -0.161 32.329 32.500 -0.016 0.000 0.728 832 K HN 0.461 nan 8.250 nan 0.000 0.452 833 A N 0.098 122.944 122.820 0.042 0.000 2.016 833 A HA -0.080 4.242 4.320 0.002 0.000 0.217 833 A C 1.850 179.494 177.584 0.100 0.000 1.162 833 A CA 0.627 52.696 52.037 0.054 0.000 0.662 833 A CB -0.406 18.641 19.000 0.078 0.000 0.812 833 A HN 0.345 nan 8.150 nan 0.000 0.450 834 F N 1.206 121.125 119.950 -0.053 0.000 2.128 834 F HA -0.074 4.454 4.527 0.002 0.000 0.295 834 F C 1.884 177.541 175.800 -0.239 0.000 1.100 834 F CA 0.858 58.801 58.000 -0.096 0.000 1.260 834 F CB -0.291 38.679 39.000 -0.049 0.000 1.009 834 F HN 0.120 nan 8.300 nan 0.000 0.476 835 I N 1.008 121.246 120.570 -0.552 0.000 2.142 835 I HA -0.203 3.968 4.170 0.002 0.000 0.240 835 I C 2.871 178.628 176.117 -0.599 0.000 1.078 835 I CA 1.565 62.337 61.300 -0.881 0.000 1.343 835 I CB -2.346 35.187 38.000 -0.779 0.000 1.046 835 I HN 0.279 nan 8.210 nan 0.000 0.405 836 G N 0.818 109.409 108.800 -0.349 0.000 2.476 836 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 836 G HA3 -0.146 3.815 3.960 0.002 0.000 0.218 836 G C 1.118 175.903 174.900 -0.193 0.000 1.164 836 G CA 0.951 45.906 45.100 -0.242 0.000 0.768 836 G HN 0.578 nan 8.290 nan 0.000 0.560 840 N N 1.649 120.174 118.700 -0.291 0.000 2.270 840 N HA 0.196 4.938 4.740 0.002 0.000 0.198 840 N C 0.788 176.254 175.510 -0.073 0.000 1.117 840 N CA 0.881 53.828 53.050 -0.172 0.000 0.845 840 N CB 1.049 39.458 38.487 -0.130 0.000 0.980 840 N HN 0.593 nan 8.380 nan 0.000 0.486 844 Y N 1.879 122.129 120.300 -0.082 0.000 2.133 844 Y HA -0.054 4.498 4.550 0.003 0.000 0.287 844 Y C 2.173 178.036 175.900 -0.062 0.000 1.134 844 Y CA 2.130 60.186 58.100 -0.073 0.000 1.133 844 Y CB -0.234 38.242 38.460 0.027 0.000 0.987 844 Y HN 0.255 nan 8.280 nan 0.000 0.502 845 L N 0.648 122.041 121.223 0.282 0.000 2.012 845 L HA -0.275 4.066 4.340 0.002 0.000 0.210 845 L C 2.156 179.057 176.870 0.052 0.000 1.073 845 L CA 2.147 57.098 54.840 0.184 0.000 0.748 845 L CB -0.755 41.368 42.059 0.108 0.000 0.891 845 L HN 0.342 nan 8.230 nan 0.000 0.431 846 Q N -1.799 117.996 119.800 -0.009 0.000 2.378 846 Q HA -0.081 4.260 4.340 0.002 0.000 0.205 846 Q C 1.664 177.585 176.000 -0.132 0.000 0.954 846 Q CA 1.517 57.289 55.803 -0.051 0.000 0.901 846 Q CB 0.112 28.823 28.738 -0.045 0.000 0.981 846 Q HN 0.583 nan 8.270 nan 0.000 0.483 847 T N -0.478 113.913 114.554 -0.271 0.000 2.898 847 T HA 0.033 4.384 4.350 0.002 0.000 0.241 847 T C 0.897 175.294 174.700 -0.504 0.000 1.024 847 T CA 0.647 62.432 62.100 -0.524 0.000 1.174 847 T CB -0.081 68.193 68.868 -0.990 0.000 0.873 847 T HN 0.113 nan 8.240 nan 0.000 0.422 848 F N 1.438 121.185 119.950 -0.339 0.000 2.746 848 F HA 0.472 4.999 4.527 0.001 0.000 0.297 848 F C 1.827 177.538 175.800 -0.148 0.000 1.113 848 F CA -0.326 57.454 58.000 -0.366 0.000 1.367 848 F CB -0.933 37.610 39.000 -0.761 0.000 1.111 848 F HN 0.407 nan 8.300 nan 0.000 0.590 849 G N 0.941 109.802 108.800 0.101 0.000 2.697 849 G HA2 -0.304 3.657 3.960 0.002 0.000 0.240 849 G HA3 -0.304 3.657 3.960 0.002 0.000 0.240 849 G C 0.712 175.757 174.900 0.241 0.000 1.346 849 G CA 0.221 45.409 45.100 0.147 0.000 0.887 849 G HN 0.362 nan 8.290 nan 0.000 0.569 850 E N -0.056 120.246 120.200 0.169 0.000 2.400 850 E HA 0.088 4.439 4.350 0.002 0.000 0.195 850 E C 0.960 177.633 176.600 0.121 0.000 1.012 850 E CA 0.760 57.255 56.400 0.159 0.000 0.875 850 E CB 0.283 30.039 29.700 0.094 0.000 0.859 850 E HN 0.516 nan 8.360 nan 0.000 0.498 851 D N 0.381 120.836 120.400 0.091 0.000 2.433 851 D HA 0.053 4.694 4.640 0.002 0.000 0.211 851 D C 0.051 176.370 176.300 0.032 0.000 1.114 851 D CA 0.286 54.316 54.000 0.049 0.000 0.837 851 D CB 0.957 41.776 40.800 0.031 0.000 0.984 851 D HN -0.065 nan 8.370 nan 0.000 0.505 852 T N 1.077 115.664 114.554 0.055 0.000 2.867 852 T HA 0.334 4.685 4.350 0.002 0.000 0.282 852 T C 0.312 174.968 174.700 -0.073 0.000 1.000 852 T CA -0.433 61.680 62.100 0.023 0.000 1.042 852 T CB 2.834 71.763 68.868 0.101 0.000 0.973 852 T HN -0.286 nan 8.240 nan 0.000 0.465 853 V N 5.584 125.417 119.914 -0.135 0.000 2.498 853 V HA 0.251 4.372 4.120 0.002 0.000 0.279 853 V C -1.967 173.775 176.094 -0.587 0.000 1.048 853 V CA -1.884 60.269 62.300 -0.244 0.000 0.967 853 V CB 0.796 32.518 31.823 -0.169 0.000 0.988 853 V HN 0.741 nan 8.190 nan 0.000 0.473 854 P HA 0.171 nan 4.420 nan 0.000 0.268 854 P C -1.295 175.406 177.300 -0.999 0.000 1.208 854 P CA 0.391 62.360 63.100 -1.884 0.000 0.777 854 P CB 0.155 31.198 31.700 -1.095 0.000 0.875 855 Y N -1.586 118.270 120.300 -0.741 0.000 2.625 855 Y HA 0.563 5.114 4.550 0.003 0.000 0.338 855 Y C -0.077 175.819 175.900 -0.007 0.000 1.123 855 Y CA -1.845 56.116 58.100 -0.232 0.000 1.046 855 Y CB 1.074 39.448 38.460 -0.144 0.000 1.299 855 Y HN 0.128 nan 8.280 nan 0.000 0.464 856 R N 2.637 123.279 120.500 0.235 0.000 2.484 856 R HA 0.294 4.635 4.340 0.002 0.000 0.293 856 R C -0.734 175.741 176.300 0.292 0.000 1.023 856 R CA -0.041 56.169 56.100 0.183 0.000 1.037 856 R CB 0.465 30.822 30.300 0.095 0.000 0.951 856 R HN 0.925 nan 8.270 nan 0.000 0.418 857 R N 0.000 120.631 120.500 0.219 0.000 2.786 857 R HA 0.000 4.341 4.340 0.002 0.000 0.208 857 R CA 0.000 56.219 56.100 0.199 0.000 0.921 857 R CB 0.000 30.376 30.300 0.126 0.000 0.687 857 R HN 0.000 nan 8.270 nan 0.000 0.535