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 2xet_1_B DATA FIRST_RESID 724 DATA SEQUENCE GRLFLHLKRS DNKPVPFGSI VTIEGQSSSS GIVGDNSGVY LTGLPKKSKI DATA SEQUENCE LVKWGRDKNQ ScSSNVVLPE KTDISGAYRL STTcILNN 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 724 G HA2 0.000 nan 3.960 nan 0.000 0.244 724 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 724 G C 0.000 174.895 174.900 -0.008 0.000 0.946 724 G CA 0.000 45.129 45.100 0.048 0.000 0.502 725 R N 0.737 121.242 120.500 0.008 0.000 2.589 725 R HA 0.801 5.139 4.340 -0.004 0.000 0.293 725 R C -1.128 175.140 176.300 -0.054 0.000 0.963 725 R CA -0.932 55.090 56.100 -0.130 0.000 0.905 725 R CB 2.530 32.800 30.300 -0.051 0.000 1.144 725 R HN 0.431 nan 8.270 nan 0.000 0.459 726 L N 2.662 123.721 121.223 -0.273 0.000 2.543 726 L HA 0.439 4.777 4.340 -0.004 0.000 0.265 726 L C -1.779 175.025 176.870 -0.111 0.000 0.945 726 L CA -0.360 54.460 54.840 -0.034 0.000 0.869 726 L CB 1.523 43.582 42.059 -0.000 0.000 1.294 726 L HN 0.474 nan 8.230 nan 0.000 0.405 727 F N 5.830 125.923 119.950 0.239 0.000 2.404 727 F HA 0.539 5.064 4.527 -0.003 0.000 0.358 727 F C -0.166 175.734 175.800 0.166 0.000 1.120 727 F CA -0.255 57.896 58.000 0.251 0.000 1.144 727 F CB 1.349 40.482 39.000 0.222 0.000 1.133 727 F HN 0.346 nan 8.300 nan 0.000 0.495 728 L N 5.214 126.605 121.223 0.280 0.000 2.298 728 L HA 0.323 4.661 4.340 -0.004 0.000 0.284 728 L C -0.580 176.419 176.870 0.214 0.000 1.013 728 L CA -0.422 54.538 54.840 0.199 0.000 0.824 728 L CB 0.537 42.659 42.059 0.105 0.000 1.221 728 L HN 0.540 nan 8.230 nan 0.000 0.418 729 H N 6.155 125.294 119.070 0.115 0.000 2.562 729 H HA 0.412 4.966 4.556 -0.003 0.000 0.314 729 H C -1.333 174.031 175.328 0.060 0.000 1.079 729 H CA -0.501 55.596 56.048 0.082 0.000 1.349 729 H CB 0.940 30.740 29.762 0.062 0.000 1.432 729 H HN 0.606 nan 8.280 nan 0.000 0.479 730 L N 4.859 125.816 121.223 -0.443 0.000 2.334 730 L HA 0.442 4.780 4.340 -0.004 0.000 0.273 730 L C -0.255 176.349 176.870 -0.443 0.000 1.013 730 L CA -0.669 53.986 54.840 -0.308 0.000 0.816 730 L CB 1.902 43.887 42.059 -0.123 0.000 1.278 730 L HN 0.510 nan 8.230 nan 0.000 0.431 731 K N 2.063 122.324 120.400 -0.232 0.000 2.468 731 K HA 0.503 4.821 4.320 -0.004 0.000 0.252 731 K C -0.882 175.681 176.600 -0.063 0.000 0.932 731 K CA -0.786 55.411 56.287 -0.151 0.000 0.794 731 K CB 1.880 34.326 32.500 -0.089 0.000 1.241 731 K HN 0.484 nan 8.250 nan 0.000 0.428 732 R N 0.762 121.235 120.500 -0.045 0.000 2.738 732 R HA 0.013 4.351 4.340 -0.004 0.000 0.268 732 R C 1.246 177.557 176.300 0.019 0.000 1.062 732 R CA 0.537 56.642 56.100 0.010 0.000 1.158 732 R CB 0.456 30.766 30.300 0.017 0.000 1.046 732 R HN 0.862 nan 8.270 nan 0.000 0.493 733 S N 0.183 115.906 115.700 0.039 0.000 2.469 733 S HA -0.148 4.320 4.470 -0.004 0.000 0.238 733 S C 0.938 175.555 174.600 0.028 0.000 0.998 733 S CA 1.294 59.513 58.200 0.032 0.000 0.957 733 S CB -0.206 63.016 63.200 0.036 0.000 0.764 733 S HN 0.786 nan 8.310 nan 0.000 0.514 734 D N 0.181 120.600 120.400 0.032 0.000 2.336 734 D HA 0.163 4.801 4.640 -0.004 0.000 0.228 734 D C 0.478 176.787 176.300 0.015 0.000 1.120 734 D CA -0.146 53.870 54.000 0.026 0.000 0.839 734 D CB -0.911 39.910 40.800 0.034 0.000 0.932 734 D HN 0.287 nan 8.370 nan 0.000 0.509 735 N N -0.454 118.252 118.700 0.010 0.000 2.936 735 N HA -0.193 4.545 4.740 -0.004 0.000 0.236 735 N C -0.860 174.646 175.510 -0.006 0.000 0.930 735 N CA 0.913 53.966 53.050 0.005 0.000 0.966 735 N CB -0.880 37.612 38.487 0.009 0.000 1.090 735 N HN 0.368 nan 8.380 nan 0.000 0.592 736 K N 0.550 120.939 120.400 -0.017 0.000 2.185 736 K HA 0.368 4.686 4.320 -0.004 0.000 0.271 736 K C -2.370 174.187 176.600 -0.070 0.000 1.013 736 K CA -1.529 54.734 56.287 -0.040 0.000 0.943 736 K CB 0.602 33.071 32.500 -0.052 0.000 0.998 736 K HN 0.027 nan 8.250 nan 0.000 0.468 737 P HA -0.016 nan 4.420 nan 0.000 0.270 737 P C -0.573 176.613 177.300 -0.190 0.000 1.223 737 P CA -0.376 62.663 63.100 -0.103 0.000 0.785 737 P CB 0.460 32.122 31.700 -0.063 0.000 0.923 738 V N 4.424 124.213 119.914 -0.208 0.000 2.572 738 V HA 0.101 4.219 4.120 -0.004 0.000 0.291 738 V C -1.868 174.033 176.094 -0.322 0.000 1.039 738 V CA -1.231 60.867 62.300 -0.337 0.000 1.055 738 V CB 0.033 31.741 31.823 -0.193 0.000 0.969 738 V HN 0.577 nan 8.190 nan 0.000 0.482 739 P HA -0.073 nan 4.420 nan 0.000 0.261 739 P C -0.321 176.954 177.300 -0.042 0.000 1.173 739 P CA -0.070 62.831 63.100 -0.332 0.000 0.760 739 P CB 0.098 31.453 31.700 -0.576 0.000 0.783 740 F N 3.856 123.738 119.950 -0.113 0.000 2.593 740 F HA 0.237 4.762 4.527 -0.003 0.000 0.393 740 F C 1.482 177.275 175.800 -0.012 0.000 1.037 740 F CA 1.352 59.326 58.000 -0.043 0.000 1.195 740 F CB -0.900 38.083 39.000 -0.028 0.000 1.034 740 F HN 0.679 nan 8.300 nan 0.000 0.552 741 G N 3.090 111.881 108.800 -0.015 0.000 2.195 741 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.224 741 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.224 741 G C 0.411 175.319 174.900 0.014 0.000 0.990 741 G CA 0.014 45.022 45.100 -0.154 0.000 0.639 741 G HN 0.868 nan 8.290 nan 0.000 0.514 742 S N 1.268 117.026 115.700 0.095 0.000 2.561 742 S HA 0.334 4.802 4.470 -0.004 0.000 0.294 742 S C 0.763 175.453 174.600 0.151 0.000 1.294 742 S CA 0.170 58.493 58.200 0.205 0.000 1.055 742 S CB 0.623 63.999 63.200 0.293 0.000 0.819 742 S HN 0.343 nan 8.310 nan 0.000 0.503 743 I N 3.577 124.231 120.570 0.141 0.000 2.342 743 I HA 0.242 4.409 4.170 -0.004 0.000 0.291 743 I C 0.075 176.244 176.117 0.086 0.000 1.010 743 I CA -0.360 60.991 61.300 0.085 0.000 1.308 743 I CB 0.805 38.835 38.000 0.050 0.000 1.400 743 I HN 0.257 nan 8.210 nan 0.000 0.488 744 V N 6.350 126.306 119.914 0.069 0.000 2.394 744 V HA 0.418 4.536 4.120 -0.004 0.000 0.282 744 V C 0.284 176.395 176.094 0.029 0.000 1.031 744 V CA -0.317 62.016 62.300 0.055 0.000 0.881 744 V CB 1.641 33.496 31.823 0.054 0.000 0.982 744 V HN 0.799 nan 8.190 nan 0.000 0.451 745 T N 5.872 120.437 114.554 0.019 0.000 2.840 745 T HA 0.519 4.867 4.350 -0.004 0.000 0.287 745 T C -0.338 174.361 174.700 -0.000 0.000 0.991 745 T CA -0.371 61.732 62.100 0.005 0.000 0.964 745 T CB 1.131 69.999 68.868 -0.001 0.000 0.954 745 T HN 0.272 nan 8.240 nan 0.000 0.438 746 I N 3.512 124.078 120.570 -0.006 0.000 2.517 746 I HA 0.079 4.247 4.170 -0.004 0.000 0.285 746 I C 1.076 177.187 176.117 -0.011 0.000 1.106 746 I CA -0.331 60.963 61.300 -0.011 0.000 1.402 746 I CB -0.098 37.892 38.000 -0.017 0.000 1.399 746 I HN 0.572 nan 8.210 nan 0.000 0.535 747 E N 4.568 124.762 120.200 -0.010 0.000 2.392 747 E HA 0.364 4.712 4.350 -0.004 0.000 0.264 747 E C 1.023 177.616 176.600 -0.012 0.000 1.024 747 E CA 0.671 57.064 56.400 -0.011 0.000 0.903 747 E CB 0.404 30.097 29.700 -0.011 0.000 0.963 747 E HN 0.903 nan 8.360 nan 0.000 0.432 748 G N 2.270 111.063 108.800 -0.012 0.000 2.231 748 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.206 748 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.206 748 G C -0.077 174.816 174.900 -0.011 0.000 0.996 748 G CA 0.338 45.431 45.100 -0.011 0.000 0.645 748 G HN 0.518 nan 8.290 nan 0.000 0.498 749 Q N -0.920 118.874 119.800 -0.011 0.000 2.553 749 Q HA 0.847 5.185 4.340 -0.004 0.000 0.293 749 Q C 0.583 176.577 176.000 -0.010 0.000 1.038 749 Q CA 0.039 55.836 55.803 -0.010 0.000 0.777 749 Q CB 1.076 29.808 28.738 -0.010 0.000 1.487 749 Q HN 0.075 nan 8.270 nan 0.000 0.426 750 S N -0.382 115.313 115.700 -0.009 0.000 2.456 750 S HA 0.193 4.660 4.470 -0.004 0.000 0.224 750 S C 0.267 174.862 174.600 -0.009 0.000 1.035 750 S CA 0.345 58.539 58.200 -0.010 0.000 0.940 750 S CB 0.182 63.376 63.200 -0.009 0.000 0.799 750 S HN 0.579 nan 8.310 nan 0.000 0.508 751 S N 1.960 117.656 115.700 -0.007 0.000 2.693 751 S HA 0.425 4.893 4.470 -0.004 0.000 0.276 751 S C 0.227 174.825 174.600 -0.002 0.000 1.192 751 S CA -0.789 57.409 58.200 -0.004 0.000 0.994 751 S CB 1.222 64.420 63.200 -0.003 0.000 1.012 751 S HN 0.553 nan 8.310 nan 0.000 0.550 752 S N 0.805 116.506 115.700 0.001 0.000 2.558 752 S HA 0.100 4.568 4.470 -0.004 0.000 0.287 752 S C 0.569 175.172 174.600 0.004 0.000 1.321 752 S CA -0.409 57.795 58.200 0.006 0.000 1.048 752 S CB 0.532 63.739 63.200 0.011 0.000 0.844 752 S HN 0.543 nan 8.310 nan 0.000 0.512 753 S N 1.792 117.495 115.700 0.006 0.000 2.539 753 S HA 0.533 5.001 4.470 -0.004 0.000 0.226 753 S C 0.745 175.347 174.600 0.003 0.000 1.054 753 S CA 0.061 58.260 58.200 -0.002 0.000 0.910 753 S CB 0.526 63.720 63.200 -0.010 0.000 0.818 753 S HN 1.276 nan 8.310 nan 0.000 0.490 754 G N 0.623 109.435 108.800 0.020 0.000 2.441 754 G HA2 0.585 4.543 3.960 -0.004 0.000 0.294 754 G HA3 0.585 4.543 3.960 -0.004 0.000 0.294 754 G C -2.163 172.770 174.900 0.056 0.000 1.393 754 G CA -0.801 44.322 45.100 0.038 0.000 0.796 754 G HN 0.142 nan 8.290 nan 0.000 0.494 755 I N 0.393 121.010 120.570 0.077 0.000 2.533 755 I HA 0.375 4.543 4.170 -0.004 0.000 0.290 755 I C -0.039 176.155 176.117 0.127 0.000 1.056 755 I CA -1.154 60.200 61.300 0.091 0.000 1.057 755 I CB 2.268 40.315 38.000 0.078 0.000 1.240 755 I HN 0.226 nan 8.210 nan 0.000 0.423 756 V N 5.005 125.001 119.914 0.137 0.000 2.572 756 V HA 0.295 4.413 4.120 -0.004 0.000 0.291 756 V C 1.014 177.269 176.094 0.269 0.000 1.039 756 V CA 0.068 62.466 62.300 0.164 0.000 1.055 756 V CB 0.900 32.801 31.823 0.129 0.000 0.969 756 V HN 0.955 nan 8.190 nan 0.000 0.482 757 G N 2.712 111.659 108.800 0.245 0.000 2.531 757 G HA2 0.311 4.269 3.960 -0.004 0.000 0.281 757 G HA3 0.311 4.269 3.960 -0.004 0.000 0.281 757 G C 0.484 175.391 174.900 0.012 0.000 1.382 757 G CA 0.186 45.438 45.100 0.254 0.000 1.045 757 G HN 0.805 nan 8.290 nan 0.000 0.533 758 D N -2.148 117.948 120.400 -0.506 0.000 2.363 758 D HA -0.058 4.580 4.640 -0.004 0.000 0.220 758 D C 1.013 177.146 176.300 -0.279 0.000 0.994 758 D CA 0.399 53.937 54.000 -0.770 0.000 0.890 758 D CB -0.251 39.879 40.800 -1.117 0.000 0.906 758 D HN 0.387 nan 8.370 nan 0.000 0.530 759 N N -0.339 118.289 118.700 -0.121 0.000 2.238 759 N HA 0.066 4.804 4.740 -0.004 0.000 0.222 759 N C -0.445 175.132 175.510 0.111 0.000 1.133 759 N CA 0.036 53.079 53.050 -0.012 0.000 0.854 759 N CB 0.477 38.957 38.487 -0.012 0.000 1.041 759 N HN -0.053 nan 8.380 nan 0.000 0.510 760 S N -0.249 115.491 115.700 0.068 0.000 3.641 760 S HA -0.137 4.331 4.470 -0.004 0.000 0.346 760 S C 0.154 174.814 174.600 0.101 0.000 1.074 760 S CA 0.504 58.739 58.200 0.057 0.000 1.026 760 S CB -1.411 61.779 63.200 -0.017 0.000 0.908 760 S HN 0.617 nan 8.310 nan 0.000 0.479 761 G N -0.582 108.315 108.800 0.162 0.000 2.569 761 G HA2 0.722 4.680 3.960 -0.004 0.000 0.300 761 G HA3 0.722 4.680 3.960 -0.004 0.000 0.300 761 G C -1.069 173.939 174.900 0.181 0.000 1.269 761 G CA -0.041 45.180 45.100 0.202 0.000 0.959 761 G HN 1.011 nan 8.290 nan 0.000 0.478 762 V N 0.228 120.252 119.914 0.185 0.000 2.925 762 V HA 0.728 4.845 4.120 -0.004 0.000 0.311 762 V C -1.899 174.297 176.094 0.169 0.000 1.104 762 V CA -1.022 61.374 62.300 0.160 0.000 0.954 762 V CB 2.047 33.931 31.823 0.102 0.000 1.022 762 V HN 0.777 nan 8.190 nan 0.000 0.427 763 Y N 6.022 126.308 120.300 -0.024 0.000 2.331 763 Y HA 0.781 5.330 4.550 -0.003 0.000 0.338 763 Y C -0.904 174.918 175.900 -0.130 0.000 0.992 763 Y CA -0.664 57.322 58.100 -0.190 0.000 1.121 763 Y CB 1.394 39.655 38.460 -0.331 0.000 1.184 763 Y HN 0.625 nan 8.280 nan 0.000 0.469 764 L N 5.503 126.338 121.223 -0.647 0.000 2.370 764 L HA 0.729 5.067 4.340 -0.004 0.000 0.266 764 L C -0.343 176.165 176.870 -0.604 0.000 1.002 764 L CA -0.882 53.691 54.840 -0.444 0.000 0.818 764 L CB 2.651 44.578 42.059 -0.219 0.000 1.325 764 L HN 0.734 nan 8.230 nan 0.000 0.418 765 T N -2.768 111.569 114.554 -0.361 0.000 2.887 765 T HA 0.631 4.979 4.350 -0.004 0.000 0.292 765 T C 0.572 175.192 174.700 -0.133 0.000 1.087 765 T CA -0.089 61.851 62.100 -0.267 0.000 1.009 765 T CB 1.815 70.565 68.868 -0.198 0.000 1.203 765 T HN 1.030 nan 8.240 nan 0.000 0.518 766 G N 0.568 109.316 108.800 -0.086 0.000 2.198 766 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.260 766 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.260 766 G C -0.050 174.824 174.900 -0.043 0.000 1.025 766 G CA 0.312 45.383 45.100 -0.048 0.000 0.769 766 G HN 0.929 nan 8.290 nan 0.000 0.507 767 L N 1.501 122.694 121.223 -0.050 0.000 2.380 767 L HA 0.406 4.744 4.340 -0.004 0.000 0.273 767 L C -0.535 176.322 176.870 -0.022 0.000 1.138 767 L CA -1.790 53.026 54.840 -0.039 0.000 0.832 767 L CB 0.579 42.609 42.059 -0.047 0.000 1.124 767 L HN 0.093 nan 8.230 nan 0.000 0.454 768 P HA 0.101 nan 4.420 nan 0.000 0.289 768 P C 0.106 177.394 177.300 -0.020 0.000 1.299 768 P CA -0.647 62.444 63.100 -0.015 0.000 0.766 768 P CB 0.980 32.672 31.700 -0.015 0.000 1.226 769 K N -0.322 120.067 120.400 -0.019 0.000 2.057 769 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 769 K C 0.291 176.869 176.600 -0.036 0.000 1.049 769 K CA 1.387 57.656 56.287 -0.029 0.000 0.931 769 K CB -0.008 32.478 32.500 -0.023 0.000 0.714 769 K HN 0.336 nan 8.250 nan 0.000 0.440 770 K N 0.678 121.062 120.400 -0.027 0.000 2.426 770 K HA 0.271 4.589 4.320 -0.004 0.000 0.254 770 K C -1.323 175.264 176.600 -0.022 0.000 0.936 770 K CA -0.608 55.664 56.287 -0.026 0.000 0.801 770 K CB 2.245 34.732 32.500 -0.021 0.000 1.139 770 K HN -0.045 nan 8.250 nan 0.000 0.424 771 S N 1.561 117.248 115.700 -0.022 0.000 2.685 771 S HA 0.509 4.977 4.470 -0.004 0.000 0.282 771 S C -1.366 173.225 174.600 -0.015 0.000 1.159 771 S CA -1.006 57.183 58.200 -0.019 0.000 0.833 771 S CB 2.152 65.340 63.200 -0.022 0.000 1.151 771 S HN 0.488 nan 8.310 nan 0.000 0.485 772 K N 1.366 121.759 120.400 -0.012 0.000 2.422 772 K HA 0.657 4.974 4.320 -0.004 0.000 0.251 772 K C -1.501 175.096 176.600 -0.006 0.000 0.933 772 K CA -0.753 55.529 56.287 -0.008 0.000 0.798 772 K CB 1.138 33.634 32.500 -0.008 0.000 1.238 772 K HN 0.742 nan 8.250 nan 0.000 0.428 773 I N 1.396 121.966 120.570 0.001 0.000 2.530 773 I HA 0.498 4.666 4.170 -0.004 0.000 0.297 773 I C -1.160 174.964 176.117 0.011 0.000 1.011 773 I CA -1.287 60.017 61.300 0.006 0.000 1.107 773 I CB 1.576 39.584 38.000 0.013 0.000 1.285 773 I HN 0.414 nan 8.210 nan 0.000 0.436 774 L N 6.707 127.934 121.223 0.008 0.000 2.309 774 L HA 0.714 5.051 4.340 -0.004 0.000 0.282 774 L C -0.905 175.981 176.870 0.026 0.000 1.036 774 L CA -0.292 54.551 54.840 0.004 0.000 0.806 774 L CB 1.705 43.754 42.059 -0.017 0.000 1.220 774 L HN 0.556 nan 8.230 nan 0.000 0.429 775 V N 5.067 125.009 119.914 0.046 0.000 2.531 775 V HA 0.580 4.697 4.120 -0.004 0.000 0.301 775 V C -0.514 175.629 176.094 0.083 0.000 1.034 775 V CA -0.769 61.607 62.300 0.126 0.000 0.865 775 V CB 1.604 33.559 31.823 0.221 0.000 0.995 775 V HN 0.799 nan 8.190 nan 0.000 0.424 776 K N 3.618 124.074 120.400 0.093 0.000 2.468 776 K HA 0.450 4.767 4.320 -0.004 0.000 0.252 776 K C -0.681 175.972 176.600 0.088 0.000 0.932 776 K CA -0.580 55.633 56.287 -0.124 0.000 0.794 776 K CB 1.929 34.345 32.500 -0.140 0.000 1.241 776 K HN 0.756 nan 8.250 nan 0.000 0.428 777 W N 2.158 123.455 121.300 -0.005 0.000 2.324 777 W HA 0.497 5.156 4.660 -0.002 0.000 0.316 777 W C 0.105 176.618 176.519 -0.010 0.000 0.927 777 W CA -0.177 57.163 57.345 -0.008 0.000 1.438 777 W CB 0.713 30.171 29.460 -0.003 0.000 1.085 777 W HN 0.660 nan 8.180 nan 0.000 0.532 778 G N 1.265 109.901 108.800 -0.274 0.000 2.495 778 G HA2 0.313 4.271 3.960 -0.004 0.000 0.294 778 G HA3 0.313 4.271 3.960 -0.004 0.000 0.294 778 G C -0.196 174.580 174.900 -0.208 0.000 1.397 778 G CA -0.511 44.494 45.100 -0.158 0.000 0.790 778 G HN 0.136 nan 8.290 nan 0.000 0.486 779 R N -0.833 119.592 120.500 -0.125 0.000 2.312 779 R HA 0.285 4.623 4.340 -0.004 0.000 0.205 779 R C -0.409 175.825 176.300 -0.110 0.000 0.904 779 R CA 0.084 56.116 56.100 -0.113 0.000 1.052 779 R CB 0.229 30.488 30.300 -0.069 0.000 1.014 779 R HN 0.345 nan 8.270 nan 0.000 0.503 780 D N 1.412 121.745 120.400 -0.111 0.000 2.437 780 D HA 0.173 4.810 4.640 -0.004 0.000 0.259 780 D C -0.318 175.922 176.300 -0.100 0.000 1.118 780 D CA -0.560 53.391 54.000 -0.081 0.000 1.017 780 D CB 0.944 41.718 40.800 -0.043 0.000 1.120 780 D HN -0.098 nan 8.370 nan 0.000 0.541 781 K N 1.075 121.437 120.400 -0.063 0.000 2.485 781 K HA -0.057 4.261 4.320 -0.004 0.000 0.277 781 K C 0.406 176.979 176.600 -0.045 0.000 0.990 781 K CA 0.326 56.579 56.287 -0.055 0.000 0.994 781 K CB 0.094 32.578 32.500 -0.028 0.000 0.906 781 K HN 0.480 nan 8.250 nan 0.000 0.488 782 N N 1.177 119.848 118.700 -0.047 0.000 2.850 782 N HA -0.188 4.550 4.740 -0.004 0.000 0.249 782 N C -0.294 175.217 175.510 0.001 0.000 1.060 782 N CA 1.215 54.272 53.050 0.012 0.000 0.825 782 N CB -0.771 37.756 38.487 0.067 0.000 1.132 782 N HN 0.645 nan 8.380 nan 0.000 0.564 783 Q N -0.972 118.664 119.800 -0.273 0.000 2.179 783 Q HA 0.260 4.598 4.340 -0.004 0.000 0.213 783 Q C -0.233 174.796 176.000 -1.619 0.000 0.833 783 Q CA 0.460 55.788 55.803 -0.791 0.000 0.990 783 Q CB 0.775 29.209 28.738 -0.507 0.000 1.132 783 Q HN 0.506 nan 8.270 nan 0.000 0.493 784 S N -0.730 114.372 115.700 -0.997 0.000 2.638 784 S HA 0.784 5.252 4.470 -0.004 0.000 0.274 784 S C -0.579 173.836 174.600 -0.307 0.000 1.157 784 S CA -0.813 56.874 58.200 -0.856 0.000 0.826 784 S CB 1.970 64.898 63.200 -0.452 0.000 1.139 784 S HN 0.309 nan 8.310 nan 0.000 0.474 785 c N -0.403 118.149 118.600 -0.080 0.000 3.311 785 c HA 0.960 5.528 4.570 -0.004 0.000 0.325 785 c C -0.734 173.384 174.090 0.047 0.000 1.352 785 c CA -0.606 55.762 56.329 0.064 0.000 1.308 785 c CB 0.866 43.506 42.510 0.216 0.000 1.619 785 c HN 1.005 nan 8.230 nan 0.000 0.469 786 S N 0.639 116.362 115.700 0.039 0.000 2.548 786 S HA 0.925 5.393 4.470 -0.004 0.000 0.286 786 S C -0.835 173.781 174.600 0.027 0.000 1.098 786 S CA -0.489 57.727 58.200 0.026 0.000 0.930 786 S CB 1.914 65.118 63.200 0.006 0.000 1.070 786 S HN 1.039 nan 8.310 nan 0.000 0.480 787 S N 1.738 117.451 115.700 0.022 0.000 2.546 787 S HA 0.497 4.965 4.470 -0.004 0.000 0.274 787 S C -0.990 173.614 174.600 0.007 0.000 1.121 787 S CA -1.070 57.140 58.200 0.016 0.000 0.887 787 S CB 1.009 64.220 63.200 0.018 0.000 1.094 787 S HN 0.630 nan 8.310 nan 0.000 0.474 788 N N 1.038 119.739 118.700 0.002 0.000 2.508 788 N HA 0.395 5.132 4.740 -0.004 0.000 0.264 788 N C -0.972 174.534 175.510 -0.007 0.000 1.216 788 N CA -0.100 52.947 53.050 -0.004 0.000 0.943 788 N CB 0.973 39.456 38.487 -0.006 0.000 1.113 788 N HN 0.375 nan 8.380 nan 0.000 0.447 789 V N 2.224 122.130 119.914 -0.013 0.000 2.409 789 V HA 0.317 4.435 4.120 -0.004 0.000 0.290 789 V C -0.256 175.817 176.094 -0.034 0.000 1.017 789 V CA -0.753 61.535 62.300 -0.020 0.000 0.841 789 V CB 1.716 33.529 31.823 -0.018 0.000 1.003 789 V HN 0.271 nan 8.190 nan 0.000 0.426 790 V N 6.362 126.249 119.914 -0.046 0.000 2.448 790 V HA 0.521 4.639 4.120 -0.004 0.000 0.295 790 V C -0.120 175.908 176.094 -0.110 0.000 1.025 790 V CA -0.503 61.759 62.300 -0.063 0.000 0.859 790 V CB 1.881 33.674 31.823 -0.050 0.000 0.988 790 V HN 0.630 nan 8.190 nan 0.000 0.431 791 L N 5.626 126.769 121.223 -0.134 0.000 2.344 791 L HA 0.547 4.884 4.340 -0.004 0.000 0.272 791 L C -2.166 174.562 176.870 -0.237 0.000 1.035 791 L CA -1.828 52.863 54.840 -0.249 0.000 0.807 791 L CB 1.863 43.807 42.059 -0.192 0.000 1.237 791 L HN 0.413 nan 8.230 nan 0.000 0.442 792 P HA -0.030 nan 4.420 nan 0.000 0.269 792 P C 0.200 177.457 177.300 -0.071 0.000 1.217 792 P CA -0.190 62.801 63.100 -0.182 0.000 0.783 792 P CB 0.411 32.008 31.700 -0.171 0.000 0.898 793 E N 1.395 121.583 120.200 -0.019 0.000 2.347 793 E HA -0.138 4.210 4.350 -0.004 0.000 0.196 793 E C 0.450 177.075 176.600 0.041 0.000 1.008 793 E CA 0.351 56.755 56.400 0.007 0.000 0.852 793 E CB -0.167 29.536 29.700 0.005 0.000 0.783 793 E HN 0.315 nan 8.360 nan 0.000 0.505 794 K N 2.560 123.005 120.400 0.075 0.000 2.472 794 K HA -0.018 4.300 4.320 -0.004 0.000 0.280 794 K C -0.246 176.412 176.600 0.097 0.000 1.028 794 K CA 0.539 56.881 56.287 0.092 0.000 1.045 794 K CB 0.467 33.041 32.500 0.123 0.000 0.902 794 K HN 0.165 nan 8.250 nan 0.000 0.478 795 T N 0.815 115.406 114.554 0.062 0.000 2.948 795 T HA 0.204 4.552 4.350 -0.004 0.000 0.285 795 T C -0.112 174.612 174.700 0.041 0.000 1.019 795 T CA -0.506 61.625 62.100 0.052 0.000 1.013 795 T CB 1.211 70.100 68.868 0.035 0.000 1.117 795 T HN 0.743 nan 8.240 nan 0.000 0.533 796 D N -0.343 120.077 120.400 0.033 0.000 2.718 796 D HA -0.152 4.486 4.640 -0.004 0.000 0.242 796 D C -0.230 176.081 176.300 0.018 0.000 1.123 796 D CA 0.996 55.010 54.000 0.022 0.000 0.690 796 D CB -1.832 38.979 40.800 0.019 0.000 1.059 796 D HN 0.860 nan 8.370 nan 0.000 0.429 797 I N -3.229 117.351 120.570 0.016 0.000 2.740 797 I HA 0.615 4.783 4.170 -0.004 0.000 0.303 797 I C 1.238 177.351 176.117 -0.007 0.000 1.044 797 I CA -0.344 60.954 61.300 -0.004 0.000 1.064 797 I CB 2.088 40.072 38.000 -0.027 0.000 1.249 797 I HN -0.055 nan 8.210 nan 0.000 0.433 798 S N 1.771 117.463 115.700 -0.012 0.000 2.517 798 S HA 0.331 4.799 4.470 -0.004 0.000 0.214 798 S C 0.901 175.501 174.600 0.001 0.000 0.991 798 S CA 0.079 58.279 58.200 0.000 0.000 0.906 798 S CB -0.136 63.067 63.200 0.005 0.000 0.789 798 S HN 0.966 nan 8.310 nan 0.000 0.513 799 G N 0.974 109.754 108.800 -0.033 0.000 2.509 799 G HA2 0.685 4.643 3.960 -0.004 0.000 0.269 799 G HA3 0.685 4.643 3.960 -0.004 0.000 0.269 799 G C -0.595 174.286 174.900 -0.032 0.000 1.416 799 G CA -0.489 44.594 45.100 -0.029 0.000 1.052 799 G HN 0.837 nan 8.290 nan 0.000 0.542 800 A N -1.653 121.165 122.820 -0.003 0.000 2.427 800 A HA 0.648 4.966 4.320 -0.004 0.000 0.298 800 A C -1.317 176.311 177.584 0.073 0.000 1.036 800 A CA -0.665 51.431 52.037 0.097 0.000 0.701 800 A CB 0.825 20.052 19.000 0.378 0.000 1.250 800 A HN 0.489 nan 8.150 nan 0.000 0.412 801 Y N 0.491 120.907 120.300 0.193 0.000 2.357 801 Y HA 0.475 5.023 4.550 -0.004 0.000 0.340 801 Y C 1.065 177.125 175.900 0.267 0.000 1.260 801 Y CA 0.705 58.908 58.100 0.173 0.000 1.425 801 Y CB 0.683 39.206 38.460 0.104 0.000 1.326 801 Y HN 0.711 nan 8.280 nan 0.000 0.580 802 R N 2.667 123.387 120.500 0.367 0.000 2.407 802 R HA 0.515 4.853 4.340 -0.004 0.000 0.298 802 R C -2.209 174.217 176.300 0.210 0.000 1.166 802 R CA -0.041 56.224 56.100 0.275 0.000 1.006 802 R CB -0.197 30.175 30.300 0.120 0.000 1.145 802 R HN 0.707 nan 8.270 nan 0.000 0.538 803 L N 1.468 122.819 121.223 0.213 0.000 2.323 803 L HA 0.677 5.015 4.340 -0.004 0.000 0.265 803 L C -0.318 176.644 176.870 0.154 0.000 1.012 803 L CA -1.208 53.720 54.840 0.146 0.000 0.820 803 L CB 2.495 44.614 42.059 0.100 0.000 1.334 803 L HN 0.492 nan 8.230 nan 0.000 0.427 804 S N -0.327 115.447 115.700 0.124 0.000 2.542 804 S HA 0.746 5.214 4.470 -0.004 0.000 0.293 804 S C -0.627 174.021 174.600 0.080 0.000 1.089 804 S CA -0.516 57.770 58.200 0.143 0.000 0.961 804 S CB 2.339 65.650 63.200 0.186 0.000 1.062 804 S HN 0.675 nan 8.310 nan 0.000 0.483 805 T N 0.895 115.479 114.554 0.050 0.000 2.821 805 T HA 0.507 4.855 4.350 -0.004 0.000 0.306 805 T C -1.066 173.633 174.700 -0.001 0.000 1.313 805 T CA -0.361 61.753 62.100 0.023 0.000 1.012 805 T CB 1.519 70.398 68.868 0.018 0.000 1.298 805 T HN 0.468 nan 8.240 nan 0.000 0.502 806 T N 1.944 116.502 114.554 0.006 0.000 2.869 806 T HA 0.350 4.698 4.350 -0.004 0.000 0.295 806 T C -0.179 174.528 174.700 0.011 0.000 0.987 806 T CA -0.161 61.941 62.100 0.003 0.000 1.109 806 T CB 0.174 69.049 68.868 0.012 0.000 0.932 806 T HN 0.686 nan 8.240 nan 0.000 0.518 807 c N 6.273 124.884 118.600 0.017 0.000 2.246 807 c HA 0.501 5.069 4.570 -0.004 0.000 0.329 807 c C 0.379 174.507 174.090 0.063 0.000 1.221 807 c CA -1.033 55.325 56.329 0.048 0.000 1.697 807 c CB -1.904 40.650 42.510 0.073 0.000 2.312 807 c HN 0.786 nan 8.230 nan 0.000 0.509 808 I N 7.272 127.872 120.570 0.050 0.000 2.436 808 I HA 0.132 4.300 4.170 -0.004 0.000 0.289 808 I C 0.326 176.477 176.117 0.056 0.000 1.083 808 I CA 0.142 61.468 61.300 0.045 0.000 1.372 808 I CB 0.552 38.568 38.000 0.026 0.000 1.408 808 I HN 0.500 nan 8.210 nan 0.000 0.516 809 L N 7.455 128.721 121.223 0.071 0.000 2.456 809 L HA 0.050 4.388 4.340 -0.004 0.000 0.272 809 L C 0.493 177.380 176.870 0.028 0.000 1.189 809 L CA 0.084 54.972 54.840 0.080 0.000 0.846 809 L CB -0.005 42.116 42.059 0.103 0.000 1.111 809 L HN 0.572 nan 8.230 nan 0.000 0.475 810 N N 3.255 121.951 118.700 -0.007 0.000 2.521 810 N HA 0.203 4.941 4.740 -0.004 0.000 0.236 810 N C -0.785 174.705 175.510 -0.033 0.000 1.067 810 N CA -0.156 52.875 53.050 -0.033 0.000 0.939 810 N CB 0.685 39.132 38.487 -0.066 0.000 1.201 810 N HN 0.535 nan 8.380 nan 0.000 0.511 811 N N 0.000 118.693 118.700 -0.012 0.000 1.763 811 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 811 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 811 N CB 0.000 38.495 38.487 0.014 0.000 1.341 811 N HN 0.000 nan 8.380 nan 0.000 0.667