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 2yra_1_A DATA FIRST_RESID 738 DATA SEQUENCE GSSGSSGcSD LPEIQNGWKT TSHTELVRGA RITYQcDPGY DIVGSDTLTc DATA SEQUENCE QWDLSWSSDP PFcEKTEESG PSSG 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 738 G HA2 0.000 nan 3.960 nan 0.000 0.000 738 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 738 G C 0.000 174.902 174.900 0.003 0.000 0.000 738 G CA 0.000 45.101 45.100 0.002 0.000 0.000 739 S N 2.525 118.227 115.700 0.003 0.000 2.567 739 S HA 0.436 4.908 4.470 0.004 0.000 0.262 739 S C -0.876 173.727 174.600 0.006 0.000 1.237 739 S CA -0.333 57.869 58.200 0.004 0.000 1.093 739 S CB -0.151 63.052 63.200 0.004 0.000 1.095 739 S HN 0.023 8.335 8.310 0.003 0.000 0.489 740 S N 2.866 118.570 115.700 0.007 0.000 2.562 740 S HA 0.209 4.684 4.470 0.009 0.000 0.274 740 S C -0.219 174.387 174.600 0.010 0.000 1.160 740 S CA -0.039 58.166 58.200 0.009 0.000 0.933 740 S CB 1.715 64.920 63.200 0.008 0.000 1.100 740 S HN 0.345 8.659 8.310 0.007 0.000 0.468 741 G N 1.686 110.493 108.800 0.012 0.000 2.930 741 G HA2 0.059 4.028 3.960 0.014 0.000 0.209 741 G HA3 0.059 4.029 3.960 0.015 0.000 0.209 741 G C -0.016 174.891 174.900 0.013 0.000 2.018 741 G CA -0.051 45.057 45.100 0.014 0.000 0.751 741 G HN 0.012 8.309 8.290 0.011 0.000 0.770 742 S N -1.018 114.690 115.700 0.013 0.000 3.749 742 S HA -0.253 4.223 4.470 0.010 0.000 0.348 742 S C -1.527 173.077 174.600 0.006 0.000 1.045 742 S CA -0.085 58.121 58.200 0.010 0.000 1.051 742 S CB -0.052 63.153 63.200 0.009 0.000 0.898 742 S HN 0.100 8.419 8.310 0.015 0.000 0.472 743 S N 0.111 115.815 115.700 0.006 0.000 2.502 743 S HA 0.295 4.761 4.470 -0.008 0.000 0.304 743 S C -1.723 172.869 174.600 -0.014 0.000 1.097 743 S CA -0.288 57.910 58.200 -0.003 0.000 1.045 743 S CB 1.578 64.782 63.200 0.006 0.000 1.019 743 S HN -0.322 7.995 8.310 0.011 0.000 0.481 744 G N 0.781 109.557 108.800 -0.039 0.000 2.443 744 G HA2 -0.031 3.859 3.960 -0.084 0.000 0.303 744 G HA3 -0.031 4.055 3.960 -0.031 -0.145 0.303 744 G C -1.232 173.606 174.900 -0.103 0.000 1.613 744 G CA 0.167 45.229 45.100 -0.063 0.000 0.879 744 G HN -0.290 7.974 8.290 -0.044 0.000 0.632 745 c N 1.284 119.758 118.600 -0.210 0.000 2.905 745 c HA -0.194 4.375 4.570 -0.325 -0.195 0.371 745 c C 0.629 174.702 174.090 -0.027 0.000 1.299 745 c CA 0.401 56.556 56.329 -0.290 0.000 2.016 745 c CB 0.226 42.274 42.510 -0.770 0.000 2.596 745 c HN 0.155 8.233 8.230 -0.254 0.000 0.747 746 S N 0.603 116.358 115.700 0.092 0.000 2.508 746 S HA 0.177 4.705 4.470 0.096 0.000 0.284 746 S C -0.618 174.143 174.600 0.269 0.000 1.192 746 S CA -0.060 58.234 58.200 0.158 0.000 1.070 746 S CB 1.375 64.652 63.200 0.128 0.000 1.004 746 S HN 0.361 8.714 8.310 0.072 0.000 0.493 747 D N 4.889 125.391 120.400 0.169 0.000 2.581 747 D HA -0.274 4.466 4.640 0.167 0.000 0.238 747 D C -0.377 176.006 176.300 0.138 0.000 1.145 747 D CA 0.415 54.502 54.000 0.145 0.000 0.866 747 D CB 0.131 40.979 40.800 0.079 0.000 1.151 747 D HN 0.158 8.598 8.370 0.117 0.000 0.500 748 L N 2.820 124.105 121.223 0.104 0.000 2.456 748 L HA 0.053 4.431 4.340 0.063 0.000 0.272 748 L C -0.815 176.080 176.870 0.042 0.000 1.189 748 L CA -1.459 53.403 54.840 0.037 0.000 0.846 748 L CB -0.354 41.655 42.059 -0.083 0.000 1.111 748 L HN 0.085 8.376 8.230 0.101 0.000 0.475 749 P HA 0.026 4.472 4.420 0.042 0.000 0.271 749 P C -0.682 176.654 177.300 0.059 0.000 1.216 749 P CA -0.920 62.209 63.100 0.048 0.000 0.776 749 P CB 0.642 32.367 31.700 0.042 0.000 0.881 750 E N 0.529 120.758 120.200 0.049 0.000 2.529 750 E HA -0.180 4.207 4.350 0.062 0.000 0.259 750 E C -0.095 176.549 176.600 0.073 0.000 0.966 750 E CA 0.476 56.911 56.400 0.059 0.000 0.937 750 E CB -0.141 29.587 29.700 0.046 0.000 0.923 750 E HN 0.137 8.521 8.360 0.040 0.000 0.468 751 I N 2.098 122.728 120.570 0.100 0.000 2.437 751 I HA 0.250 4.469 4.170 0.082 0.000 0.298 751 I C -0.929 175.226 176.117 0.063 0.000 0.984 751 I CA -1.049 60.310 61.300 0.099 0.000 1.214 751 I CB 2.058 40.158 38.000 0.166 0.000 1.365 751 I HN 0.144 8.418 8.210 0.107 0.000 0.469 752 Q N 7.511 127.331 119.800 0.034 0.000 2.288 752 Q HA 0.031 4.383 4.340 0.019 0.000 0.254 752 Q C -0.972 174.998 176.000 -0.049 0.000 0.932 752 Q CA 0.652 56.459 55.803 0.006 0.000 0.902 752 Q CB 0.575 29.314 28.738 0.001 0.000 1.203 752 Q HN 0.233 8.526 8.270 0.038 0.000 0.415 753 N N -1.472 117.182 118.700 -0.076 0.000 2.735 753 N HA -0.386 4.374 4.740 -0.156 -0.114 0.248 753 N C -1.482 173.862 175.510 -0.278 0.000 1.083 753 N CA 1.057 53.985 53.050 -0.204 0.000 0.703 753 N CB -0.734 37.522 38.487 -0.385 0.000 1.005 753 N HN 0.497 8.862 8.380 -0.025 0.000 0.550 754 G N -6.258 102.424 108.800 -0.196 0.000 2.466 754 G HA2 0.442 3.886 3.960 -0.973 0.000 0.291 754 G HA3 0.442 4.202 3.960 -0.327 0.004 0.291 754 G C -3.150 171.686 174.900 -0.107 0.000 1.460 754 G CA 0.249 45.093 45.100 -0.428 0.000 0.791 754 G HN -0.851 7.412 8.290 -0.023 0.013 0.505 755 W N -4.537 116.750 121.300 -0.021 0.000 3.167 755 W HA 0.466 5.092 4.660 -0.058 0.000 0.324 755 W C -2.530 173.904 176.519 -0.141 0.000 1.230 755 W CA -2.002 55.304 57.345 -0.064 0.000 1.184 755 W CB 1.649 31.074 29.460 -0.059 0.000 1.414 755 W HN 0.651 8.163 8.180 -0.944 0.101 0.551 756 K N 2.393 122.792 120.400 -0.002 0.000 2.118 756 K HA 0.784 5.115 4.320 -0.375 -0.236 0.267 756 K C 0.227 176.803 176.600 -0.040 0.000 0.991 756 K CA -0.598 55.548 56.287 -0.235 0.000 0.916 756 K CB 1.267 33.494 32.500 -0.455 0.000 1.041 756 K HN -0.037 8.241 8.250 0.046 0.000 0.455 757 T N 0.817 115.332 114.554 -0.066 0.000 2.965 757 T HA 0.239 4.597 4.350 0.014 0.000 0.306 757 T C -0.944 173.748 174.700 -0.013 0.000 0.991 757 T CA -0.732 61.371 62.100 0.005 0.000 1.001 757 T CB 1.628 70.538 68.868 0.070 0.000 0.984 757 T HN 0.384 8.533 8.240 -0.152 0.000 0.446 758 T N 5.743 120.298 114.554 0.001 0.000 2.893 758 T HA 0.315 4.685 4.350 0.035 0.000 0.291 758 T C -0.078 174.652 174.700 0.050 0.000 1.028 758 T CA -1.918 60.201 62.100 0.031 0.000 0.995 758 T CB 1.682 70.578 68.868 0.048 0.000 1.051 758 T HN 0.101 8.341 8.240 -0.001 0.000 0.470 759 S N 4.462 120.206 115.700 0.073 0.000 2.344 759 S HA -0.204 4.304 4.470 0.063 0.000 0.217 759 S C 0.559 175.237 174.600 0.130 0.000 1.033 759 S CA 2.266 60.517 58.200 0.085 0.000 1.017 759 S CB 0.335 63.584 63.200 0.082 0.000 0.941 759 S HN 0.519 8.875 8.310 0.076 0.000 0.430 760 H N 1.137 120.226 119.070 0.031 0.000 2.690 760 H HA 0.105 4.675 4.556 0.023 0.000 0.314 760 H C 0.874 176.223 175.328 0.035 0.000 1.069 760 H CA -0.105 55.961 56.048 0.030 0.000 1.436 760 H CB 1.350 31.131 29.762 0.033 0.000 1.462 760 H HN 0.107 8.520 8.280 0.221 0.000 0.511 761 T N 6.460 120.852 114.554 -0.271 0.000 2.643 761 T HA -0.284 4.012 4.350 -0.091 0.000 0.264 761 T C -0.201 174.359 174.700 -0.234 0.000 1.045 761 T CA 3.126 65.103 62.100 -0.204 0.000 1.155 761 T CB 0.239 69.003 68.868 -0.173 0.000 0.863 761 T HN 0.321 8.379 8.240 -0.302 0.000 0.420 762 E N 1.364 121.287 120.200 -0.462 0.000 2.292 762 E HA -0.125 4.151 4.350 -0.122 0.000 0.265 762 E C -0.980 175.585 176.600 -0.058 0.000 1.093 762 E CA -0.214 56.045 56.400 -0.235 0.000 0.922 762 E CB -0.399 29.174 29.700 -0.213 0.000 1.001 762 E HN -0.062 7.810 8.360 -0.812 0.000 0.444 763 L N 5.796 127.032 121.223 0.020 0.000 2.530 763 L HA -0.131 4.283 4.340 0.123 0.000 0.273 763 L C -0.692 176.201 176.870 0.039 0.000 1.141 763 L CA 0.429 55.315 54.840 0.077 0.000 0.905 763 L CB -0.882 41.246 42.059 0.116 0.000 1.202 763 L HN 0.376 8.612 8.230 0.011 0.000 0.473 764 V N -4.563 115.392 119.914 0.068 0.000 3.155 764 V HA 0.501 4.619 4.120 -0.003 0.000 0.313 764 V C -0.365 175.719 176.094 -0.017 0.000 1.162 764 V CA -4.019 58.301 62.300 0.032 0.000 1.048 764 V CB 3.051 34.929 31.823 0.092 0.000 1.092 764 V HN -0.530 7.731 8.190 0.119 0.000 0.447 765 R N 0.818 121.303 120.500 -0.025 0.000 2.537 765 R HA -0.555 3.737 4.340 -0.079 0.000 0.281 765 R C 1.120 177.418 176.300 -0.003 0.000 0.988 765 R CA 1.961 58.043 56.100 -0.030 0.000 1.077 765 R CB -0.570 29.733 30.300 0.005 0.000 0.932 765 R HN 0.486 8.750 8.270 -0.011 0.000 0.409 766 G N 4.397 113.196 108.800 -0.002 0.000 2.299 766 G HA2 -0.412 3.570 3.960 0.037 0.000 0.237 766 G HA3 -0.412 3.564 3.960 0.027 0.000 0.237 766 G C -0.553 174.380 174.900 0.056 0.000 1.027 766 G CA -0.406 44.711 45.100 0.029 0.000 0.619 766 G HN 0.193 8.466 8.290 -0.029 0.000 0.513 767 A N 1.480 124.337 122.820 0.062 0.000 2.587 767 A HA -0.209 4.182 4.320 0.118 0.000 0.233 767 A C -1.533 176.167 177.584 0.193 0.000 1.049 767 A CA 1.094 53.207 52.037 0.127 0.000 0.754 767 A CB 0.694 19.786 19.000 0.153 0.000 0.977 767 A HN -0.304 7.763 8.150 0.031 0.102 0.509 768 R N 1.796 122.407 120.500 0.184 0.000 2.393 768 R HA 0.457 5.077 4.340 0.250 -0.131 0.315 768 R C -1.431 174.962 176.300 0.154 0.000 0.952 768 R CA -1.116 55.096 56.100 0.187 0.000 0.842 768 R CB 2.167 32.537 30.300 0.117 0.000 1.163 768 R HN 0.231 8.592 8.270 0.152 0.000 0.450 769 I N 5.772 126.425 120.570 0.139 0.000 2.428 769 I HA 0.236 4.390 4.170 -0.027 0.000 0.296 769 I C -0.941 175.141 176.117 -0.059 0.000 0.985 769 I CA -2.785 58.494 61.300 -0.035 0.000 1.260 769 I CB 1.219 39.059 38.000 -0.266 0.000 1.389 769 I HN 0.585 8.925 8.210 0.217 0.000 0.484 770 T N 7.427 121.903 114.554 -0.130 0.000 2.812 770 T HA 0.395 4.874 4.350 0.001 -0.128 0.282 770 T C -1.164 173.418 174.700 -0.197 0.000 0.990 770 T CA -0.688 61.365 62.100 -0.080 0.000 0.960 770 T CB 1.996 70.847 68.868 -0.028 0.000 0.948 770 T HN 0.032 8.172 8.240 -0.166 0.000 0.438 771 Y N 6.512 126.749 120.300 -0.105 0.000 2.335 771 Y HA 0.078 4.545 4.550 -0.138 0.000 0.339 771 Y C -0.877 174.909 175.900 -0.191 0.000 0.987 771 Y CA 0.174 58.186 58.100 -0.147 0.000 1.140 771 Y CB 1.006 39.371 38.460 -0.158 0.000 1.173 771 Y HN -0.105 8.266 8.280 0.152 0.000 0.486 772 Q N 4.279 123.965 119.800 -0.191 0.000 2.340 772 Q HA 0.381 4.589 4.340 -0.220 0.000 0.268 772 Q C -1.548 174.079 176.000 -0.622 0.000 1.031 772 Q CA -1.275 54.311 55.803 -0.361 0.000 0.804 772 Q CB 4.046 32.553 28.738 -0.385 0.000 1.286 772 Q HN 0.292 8.412 8.270 -0.249 0.000 0.448 773 c N 2.681 121.009 118.600 -0.453 0.000 2.423 773 c HA 0.631 4.979 4.570 -0.600 -0.138 0.378 773 c C -0.027 173.780 174.090 -0.472 0.000 1.244 773 c CA -1.284 54.762 56.329 -0.471 0.000 1.978 773 c CB 2.193 44.558 42.510 -0.241 0.000 2.252 773 c HN 0.595 8.646 8.230 -0.300 0.000 0.526 774 D N 1.761 121.912 120.400 -0.414 0.000 2.378 774 D HA 0.128 4.645 4.640 -0.205 0.000 0.238 774 D C -0.836 175.446 176.300 -0.030 0.000 1.180 774 D CA -0.018 53.845 54.000 -0.229 0.000 0.895 774 D CB 0.261 40.903 40.800 -0.263 0.000 1.192 774 D HN -0.080 8.013 8.370 -0.463 0.000 0.438 775 P HA -0.153 4.301 4.420 0.056 0.000 0.269 775 P C -0.112 177.281 177.300 0.155 0.000 1.252 775 P CA 0.800 63.952 63.100 0.086 0.000 0.780 775 P CB -0.651 31.096 31.700 0.078 0.000 0.829 776 G N 2.966 111.846 108.800 0.132 0.000 2.380 776 G HA2 -0.249 3.722 3.960 0.018 0.000 0.197 776 G HA3 -0.249 3.761 3.960 0.083 0.000 0.197 776 G C -1.286 173.625 174.900 0.017 0.000 1.001 776 G CA -0.245 44.901 45.100 0.076 0.000 0.668 776 G HN 0.356 8.702 8.290 0.093 0.000 0.483 777 Y N -0.285 119.989 120.300 -0.043 0.000 2.408 777 Y HA 0.213 4.801 4.550 -0.036 -0.060 0.324 777 Y C -0.974 174.886 175.900 -0.066 0.000 1.302 777 Y CA 0.314 58.385 58.100 -0.049 0.000 1.384 777 Y CB 1.460 39.888 38.460 -0.054 0.000 1.367 777 Y HN -0.734 7.744 8.280 0.433 0.062 0.525 778 D N -1.886 118.567 120.400 0.088 0.000 2.547 778 D HA 0.292 4.921 4.640 -0.019 0.000 0.231 778 D C -1.076 175.186 176.300 -0.063 0.000 1.099 778 D CA -1.721 52.273 54.000 -0.011 0.000 0.901 778 D CB 3.767 44.542 40.800 -0.042 0.000 1.478 778 D HN 0.460 8.801 8.370 0.129 0.106 0.471 779 I N 1.344 121.838 120.570 -0.127 0.000 2.428 779 I HA 0.624 4.867 4.170 -0.264 -0.231 0.296 779 I C -0.230 175.685 176.117 -0.336 0.000 0.985 779 I CA -0.962 60.197 61.300 -0.235 0.000 1.260 779 I CB 1.423 39.302 38.000 -0.201 0.000 1.389 779 I HN 0.054 8.201 8.210 -0.105 0.000 0.484 780 V N 6.718 126.252 119.914 -0.634 0.000 2.313 780 V HA 0.239 4.120 4.120 -0.399 0.000 0.278 780 V C -0.782 174.921 176.094 -0.652 0.000 1.017 780 V CA -1.923 59.956 62.300 -0.703 0.000 0.823 780 V CB -0.814 30.386 31.823 -1.038 0.000 1.010 780 V HN -0.010 7.685 8.190 -0.826 0.000 0.443 781 G N 7.114 115.715 108.800 -0.331 0.000 2.253 781 G HA2 -0.160 3.715 3.960 -0.142 0.000 0.190 781 G HA3 -0.160 3.653 3.960 -0.247 0.000 0.190 781 G C -1.289 173.514 174.900 -0.162 0.000 1.274 781 G CA -0.252 44.717 45.100 -0.218 0.000 1.275 781 G HN -0.146 7.989 8.290 -0.258 0.000 0.518 782 S N 4.119 119.728 115.700 -0.151 0.000 2.461 782 S HA 0.359 4.785 4.470 -0.074 0.000 0.322 782 S C 0.132 174.671 174.600 -0.102 0.000 1.063 782 S CA -1.966 56.177 58.200 -0.095 0.000 1.120 782 S CB 0.674 63.846 63.200 -0.047 0.000 0.968 782 S HN 0.220 8.425 8.310 -0.176 0.000 0.467 783 D N 5.844 126.202 120.400 -0.070 0.000 2.182 783 D HA -0.225 4.386 4.640 -0.048 0.000 0.201 783 D C -0.205 176.131 176.300 0.059 0.000 0.986 783 D CA 1.726 55.711 54.000 -0.024 0.000 0.847 783 D CB 0.187 40.972 40.800 -0.024 0.000 0.942 783 D HN 0.310 8.640 8.370 -0.067 0.000 0.467 784 T N 0.734 115.315 114.554 0.045 0.000 2.807 784 T HA 0.675 5.286 4.350 0.095 -0.204 0.279 784 T C -1.031 173.724 174.700 0.091 0.000 0.993 784 T CA -0.677 61.469 62.100 0.076 0.000 0.970 784 T CB 2.088 70.993 68.868 0.062 0.000 0.950 784 T HN -0.677 7.548 8.240 0.017 0.025 0.441 785 L N 7.224 128.519 121.223 0.121 0.000 2.356 785 L HA 0.341 4.792 4.340 0.184 0.000 0.277 785 L C -1.249 175.873 176.870 0.420 0.000 0.996 785 L CA -0.913 54.038 54.840 0.185 0.000 0.822 785 L CB 2.914 44.972 42.059 -0.003 0.000 1.256 785 L HN 0.264 8.558 8.230 0.107 0.000 0.413 786 T N 3.693 118.516 114.554 0.449 0.000 2.945 786 T HA 0.508 5.312 4.350 0.438 -0.191 0.286 786 T C -1.348 173.500 174.700 0.247 0.000 1.025 786 T CA -0.615 61.712 62.100 0.378 0.000 1.039 786 T CB 1.985 70.960 68.868 0.179 0.000 1.068 786 T HN 0.098 8.541 8.240 0.339 0.000 0.497 787 c N 4.505 123.040 118.600 -0.108 0.000 2.303 787 c HA 0.249 4.364 4.570 -0.758 0.000 0.341 787 c C -0.037 173.914 174.090 -0.232 0.000 1.244 787 c CA -0.795 55.247 56.329 -0.478 0.000 1.765 787 c CB -0.993 41.151 42.510 -0.609 0.000 2.379 787 c HN 0.192 8.415 8.230 -0.011 0.000 0.530 788 Q N 7.799 127.446 119.800 -0.255 0.000 2.526 788 Q HA -0.009 4.282 4.340 -0.081 0.000 0.207 788 Q C 1.377 177.264 176.000 -0.188 0.000 1.078 788 Q CA -0.259 55.418 55.803 -0.210 0.000 1.041 788 Q CB 0.878 29.409 28.738 -0.346 0.000 1.228 788 Q HN 0.012 8.085 8.270 -0.328 0.000 0.603 789 W N -3.126 118.136 121.300 -0.064 0.000 2.825 789 W HA -0.134 4.488 4.660 -0.063 0.000 0.243 789 W C -0.465 176.018 176.519 -0.059 0.000 1.293 789 W CA 0.146 57.457 57.345 -0.057 0.000 1.403 789 W CB -0.363 29.076 29.460 -0.035 0.000 1.134 789 W HN 0.458 8.532 8.180 -0.178 0.000 0.666 790 D N -0.914 119.080 120.400 -0.677 0.000 2.368 790 D HA -0.061 4.382 4.640 -0.328 0.000 0.218 790 D C -0.033 176.071 176.300 -0.328 0.000 1.112 790 D CA -1.104 52.531 54.000 -0.609 0.000 0.834 790 D CB -0.022 40.181 40.800 -0.996 0.000 0.953 790 D HN -0.469 7.306 8.370 -0.868 0.074 0.505 791 L N -4.063 116.992 121.223 -0.279 0.000 4.040 791 L HA -0.456 3.702 4.340 -0.304 0.000 0.410 791 L C -1.723 174.942 176.870 -0.342 0.000 1.187 791 L CA 0.649 55.325 54.840 -0.273 0.000 0.956 791 L CB -2.009 39.951 42.059 -0.165 0.000 2.022 791 L HN -0.526 7.376 8.230 -0.260 0.172 0.897 792 S N -2.677 112.798 115.700 -0.376 0.000 2.594 792 S HA 0.247 4.553 4.470 -0.273 0.000 0.296 792 S C -0.443 174.000 174.600 -0.260 0.000 1.124 792 S CA -0.738 57.287 58.200 -0.291 0.000 1.011 792 S CB 1.074 64.158 63.200 -0.193 0.000 1.016 792 S HN -0.469 7.570 8.310 -0.398 0.032 0.485 793 W N 5.724 126.996 121.300 -0.046 0.000 2.231 793 W HA -0.097 4.753 4.660 -0.018 -0.202 0.341 793 W C 1.846 178.343 176.519 -0.037 0.000 1.298 793 W CA 0.417 57.748 57.345 -0.022 0.000 1.266 793 W CB -0.086 29.382 29.460 0.014 0.000 1.172 793 W HN 0.492 8.609 8.180 -0.105 0.000 0.568 794 S N 3.017 118.839 115.700 0.204 0.000 2.393 794 S HA -0.448 4.046 4.470 0.040 0.000 0.234 794 S C -0.125 174.529 174.600 0.091 0.000 1.064 794 S CA 2.596 60.857 58.200 0.102 0.000 1.088 794 S CB 0.193 63.455 63.200 0.103 0.000 0.939 794 S HN 0.102 8.567 8.310 0.258 0.000 0.448 795 S N -2.845 112.929 115.700 0.124 0.000 2.625 795 S HA 0.099 4.610 4.470 0.068 0.000 0.271 795 S C -2.032 172.610 174.600 0.070 0.000 1.161 795 S CA -0.672 57.574 58.200 0.077 0.000 0.820 795 S CB 2.706 65.930 63.200 0.040 0.000 1.137 795 S HN -0.544 7.868 8.310 0.175 0.003 0.470 796 D N 2.312 122.735 120.400 0.039 0.000 2.406 796 D HA 0.066 4.723 4.640 0.028 0.000 0.234 796 D C -1.067 175.194 176.300 -0.065 0.000 1.196 796 D CA -0.429 53.576 54.000 0.008 0.000 0.881 796 D CB 0.043 40.849 40.800 0.011 0.000 1.205 796 D HN 0.061 8.453 8.370 0.037 0.000 0.453 797 P HA 0.209 4.357 4.420 -0.453 0.000 0.271 797 P C -2.258 174.864 177.300 -0.298 0.000 1.218 797 P CA -1.106 61.792 63.100 -0.337 0.000 0.780 797 P CB -0.439 31.091 31.700 -0.284 0.000 0.901 798 P HA 0.082 4.456 4.420 -0.206 -0.078 0.296 798 P C -1.821 175.387 177.300 -0.154 0.000 1.295 798 P CA -0.087 62.788 63.100 -0.375 0.000 0.754 798 P CB 1.643 33.016 31.700 -0.544 0.000 1.311 799 F N -7.222 112.594 119.950 -0.223 0.000 2.745 799 F HA 0.316 4.749 4.527 -0.156 0.000 0.316 799 F C -1.535 174.207 175.800 -0.096 0.000 1.155 799 F CA -2.380 55.532 58.000 -0.145 0.000 0.937 799 F CB 0.818 39.758 39.000 -0.099 0.000 1.361 799 F HN -0.705 7.030 8.300 -0.942 0.000 0.472 800 c N -0.281 118.389 118.600 0.116 0.000 2.341 800 c HA 0.640 5.370 4.570 -0.016 -0.170 0.338 800 c C -0.413 173.805 174.090 0.214 0.000 1.257 800 c CA -0.880 55.486 56.329 0.063 0.000 1.883 800 c CB 0.003 42.490 42.510 -0.039 0.000 2.334 800 c HN 0.623 8.961 8.230 0.181 0.000 0.524 801 E N 3.911 124.240 120.200 0.216 0.000 2.293 801 E HA 0.274 4.786 4.350 0.269 0.000 0.270 801 E C -1.519 175.181 176.600 0.166 0.000 0.879 801 E CA -1.288 55.248 56.400 0.225 0.000 0.756 801 E CB 4.232 34.017 29.700 0.141 0.000 1.208 801 E HN 0.780 9.223 8.360 0.139 0.000 0.428 802 K N 5.176 125.590 120.400 0.022 0.000 2.249 802 K HA 0.064 3.832 4.320 -0.920 0.000 0.280 802 K C -0.244 176.216 176.600 -0.234 0.000 1.033 802 K CA -0.381 55.662 56.287 -0.406 0.000 0.946 802 K CB 0.501 32.772 32.500 -0.382 0.000 1.005 802 K HN 0.309 8.623 8.250 0.105 0.000 0.469 803 T N 6.157 120.544 114.554 -0.277 0.000 2.902 803 T HA 0.111 4.397 4.350 -0.108 0.000 0.283 803 T C -0.580 174.038 174.700 -0.135 0.000 1.009 803 T CA -0.563 61.445 62.100 -0.154 0.000 1.051 803 T CB 1.560 70.354 68.868 -0.123 0.000 0.999 803 T HN 0.182 8.170 8.240 -0.420 0.000 0.474 804 E N 3.633 123.781 120.200 -0.086 0.000 1.833 804 E HA -0.100 4.206 4.350 -0.072 0.000 0.258 804 E C -1.141 175.421 176.600 -0.063 0.000 1.257 804 E CA 0.736 57.095 56.400 -0.068 0.000 1.003 804 E CB -1.178 28.495 29.700 -0.046 0.000 1.068 804 E HN 0.283 8.600 8.360 -0.071 0.000 0.422 805 E N 4.468 124.624 120.200 -0.073 0.000 2.366 805 E HA 0.145 4.469 4.350 -0.045 0.000 0.278 805 E C -1.546 175.023 176.600 -0.051 0.000 0.923 805 E CA -1.102 55.263 56.400 -0.058 0.000 0.761 805 E CB 1.932 31.594 29.700 -0.064 0.000 1.231 805 E HN -0.406 7.900 8.360 -0.089 0.000 0.443 806 S N 3.260 118.940 115.700 -0.034 0.000 2.756 806 S HA 0.198 4.651 4.470 -0.028 0.000 0.303 806 S C -0.269 174.321 174.600 -0.017 0.000 1.135 806 S CA -0.438 57.747 58.200 -0.025 0.000 1.066 806 S CB 0.792 63.980 63.200 -0.020 0.000 1.008 806 S HN 0.223 8.515 8.310 -0.030 0.000 0.482 807 G N 4.800 113.592 108.800 -0.013 0.000 2.733 807 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.686 807 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.686 807 G C -1.613 173.283 174.900 -0.007 0.000 1.373 807 G CA -0.904 44.192 45.100 -0.006 0.000 0.838 807 G HN 0.082 8.363 8.290 -0.015 0.000 0.588 808 P HA -0.057 4.363 4.420 0.001 0.000 0.219 808 P C -0.688 176.611 177.300 -0.002 0.000 1.150 808 P CA 0.632 63.732 63.100 0.001 0.000 0.814 808 P CB 0.584 32.288 31.700 0.006 0.000 0.787 809 S N -0.328 115.371 115.700 -0.002 0.000 2.473 809 S HA 0.313 4.781 4.470 -0.003 0.000 0.307 809 S C 0.599 175.195 174.600 -0.005 0.000 1.094 809 S CA -0.922 57.276 58.200 -0.003 0.000 1.070 809 S CB 1.978 65.178 63.200 -0.001 0.000 1.019 809 S HN -0.387 7.902 8.310 -0.001 0.020 0.480 810 S N 5.014 120.710 115.700 -0.007 0.000 2.380 810 S HA -0.336 4.128 4.470 -0.010 0.000 0.229 810 S C 0.990 175.586 174.600 -0.007 0.000 1.050 810 S CA 1.408 59.603 58.200 -0.008 0.000 1.100 810 S CB 0.257 63.453 63.200 -0.008 0.000 0.984 810 S HN 0.333 8.639 8.310 -0.006 0.000 0.434 811 G N 0.000 108.797 108.800 -0.005 0.000 0.000 811 G HA2 0.000 nan 3.960 nan 0.000 0.000 811 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 811 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 811 G HN 0.000 8.287 8.290 -0.004 0.000 0.000