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 3l48_1_D DATA FIRST_RESID 728 DATA SEQUENCE GKRLFAILRL ADGSQPPFGA SVTSEKGREL GMVADEGLAW LSGVTPGETL DATA SEQUENCE SVNWDGKIQC QVNVPETAIS DQQLLLPCTP 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 728 G HA2 0.000 nan 3.960 nan 0.000 0.244 728 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 728 G C 0.000 174.883 174.900 -0.028 0.000 0.946 728 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 729 K N 0.656 121.032 120.400 -0.041 0.000 2.138 729 K HA 0.492 4.809 4.320 -0.006 0.000 0.263 729 K C -0.263 176.277 176.600 -0.099 0.000 0.965 729 K CA -0.724 55.524 56.287 -0.065 0.000 0.868 729 K CB 2.280 34.741 32.500 -0.064 0.000 1.083 729 K HN 0.617 nan 8.250 nan 0.000 0.443 730 R N 3.388 123.798 120.500 -0.150 0.000 2.254 730 R HA 0.369 4.705 4.340 -0.006 0.000 0.318 730 R C -0.804 175.242 176.300 -0.424 0.000 1.031 730 R CA -0.333 55.606 56.100 -0.269 0.000 0.905 730 R CB 0.369 30.488 30.300 -0.302 0.000 1.050 730 R HN 0.494 nan 8.270 nan 0.000 0.456 731 L N 5.185 126.140 121.223 -0.447 0.000 2.365 731 L HA 0.460 4.796 4.340 -0.006 0.000 0.273 731 L C -0.916 175.603 176.870 -0.585 0.000 1.000 731 L CA -0.957 53.625 54.840 -0.429 0.000 0.819 731 L CB 1.829 43.775 42.059 -0.188 0.000 1.284 731 L HN 0.624 nan 8.230 nan 0.000 0.418 732 F N 2.075 121.888 119.950 -0.228 0.000 2.406 732 F HA 0.423 4.946 4.527 -0.006 0.000 0.358 732 F C 0.834 176.567 175.800 -0.111 0.000 1.161 732 F CA -0.518 57.346 58.000 -0.226 0.000 1.185 732 F CB 0.583 39.422 39.000 -0.270 0.000 1.421 732 F HN 0.421 nan 8.300 nan 0.000 0.576 733 A N 4.575 127.421 122.820 0.044 0.000 2.320 733 A HA 0.608 4.924 4.320 -0.006 0.000 0.287 733 A C -0.013 177.600 177.584 0.049 0.000 1.181 733 A CA -0.501 51.556 52.037 0.034 0.000 0.831 733 A CB 0.043 19.052 19.000 0.013 0.000 1.102 733 A HN 0.682 nan 8.150 nan 0.000 0.513 734 I N 4.166 124.759 120.570 0.039 0.000 2.287 734 I HA 0.157 4.323 4.170 -0.006 0.000 0.290 734 I C -0.571 175.561 176.117 0.025 0.000 1.069 734 I CA -0.003 61.315 61.300 0.031 0.000 1.237 734 I CB 0.497 38.511 38.000 0.024 0.000 1.418 734 I HN 0.493 nan 8.210 nan 0.000 0.481 735 L N 7.291 128.529 121.223 0.024 0.000 2.290 735 L HA 0.483 4.819 4.340 -0.006 0.000 0.284 735 L C 0.163 177.045 176.870 0.021 0.000 1.078 735 L CA -0.400 54.456 54.840 0.026 0.000 0.815 735 L CB 0.419 42.495 42.059 0.029 0.000 1.162 735 L HN 0.499 nan 8.230 nan 0.000 0.435 736 R N 3.454 123.972 120.500 0.030 0.000 2.574 736 R HA 0.493 4.829 4.340 -0.006 0.000 0.288 736 R C -0.992 175.337 176.300 0.047 0.000 1.004 736 R CA -1.104 55.014 56.100 0.029 0.000 0.895 736 R CB 2.326 32.639 30.300 0.022 0.000 1.191 736 R HN 0.353 nan 8.270 nan 0.000 0.444 737 L N 1.439 122.698 121.223 0.060 0.000 2.472 737 L HA 0.155 4.491 4.340 -0.006 0.000 0.260 737 L C 1.766 178.670 176.870 0.055 0.000 1.209 737 L CA 0.634 55.522 54.840 0.080 0.000 0.817 737 L CB 0.563 42.690 42.059 0.113 0.000 1.106 737 L HN 0.850 nan 8.230 nan 0.000 0.479 738 A N 0.869 123.720 122.820 0.052 0.000 2.024 738 A HA -0.200 4.116 4.320 -0.006 0.000 0.220 738 A C 1.534 179.139 177.584 0.034 0.000 1.164 738 A CA 1.707 53.766 52.037 0.037 0.000 0.643 738 A CB -0.815 18.205 19.000 0.032 0.000 0.806 738 A HN 0.916 nan 8.150 nan 0.000 0.451 739 D N -2.592 117.833 120.400 0.041 0.000 2.355 739 D HA 0.267 4.904 4.640 -0.006 0.000 0.218 739 D C 1.189 177.507 176.300 0.031 0.000 1.004 739 D CA 1.067 55.089 54.000 0.035 0.000 0.880 739 D CB -0.450 40.374 40.800 0.041 0.000 0.911 739 D HN 0.811 nan 8.370 nan 0.000 0.528 740 G N -0.111 108.708 108.800 0.031 0.000 2.179 740 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.220 740 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.220 740 G C 0.420 175.332 174.900 0.021 0.000 0.990 740 G CA 0.314 45.428 45.100 0.023 0.000 0.646 740 G HN 0.787 nan 8.290 nan 0.000 0.517 741 S N -0.482 115.235 115.700 0.027 0.000 2.655 741 S HA 0.718 5.184 4.470 -0.006 0.000 0.265 741 S C -0.061 174.538 174.600 -0.000 0.000 1.240 741 S CA -0.292 57.917 58.200 0.016 0.000 0.986 741 S CB 1.491 64.708 63.200 0.028 0.000 0.985 741 S HN 0.487 nan 8.310 nan 0.000 0.562 742 Q N 0.810 120.588 119.800 -0.038 0.000 2.312 742 Q HA 0.468 4.805 4.340 -0.006 0.000 0.263 742 Q C -2.663 173.220 176.000 -0.195 0.000 0.995 742 Q CA -2.170 53.588 55.803 -0.076 0.000 0.853 742 Q CB 1.240 29.941 28.738 -0.062 0.000 1.300 742 Q HN 0.464 nan 8.270 nan 0.000 0.448 743 P HA 0.065 nan 4.420 nan 0.000 0.266 743 P C -2.489 174.505 177.300 -0.511 0.000 1.195 743 P CA -0.909 61.830 63.100 -0.602 0.000 0.768 743 P CB -0.112 31.396 31.700 -0.320 0.000 0.838 744 P HA 0.136 nan 4.420 nan 0.000 0.274 744 P C -0.468 176.734 177.300 -0.163 0.000 1.231 744 P CA -0.417 62.451 63.100 -0.385 0.000 0.790 744 P CB 0.271 31.680 31.700 -0.485 0.000 0.951 745 F N 2.011 121.870 119.950 -0.152 0.000 2.612 745 F HA 0.276 4.799 4.527 -0.006 0.000 0.389 745 F C 1.499 177.266 175.800 -0.056 0.000 1.055 745 F CA 2.157 60.109 58.000 -0.079 0.000 1.232 745 F CB -0.480 38.488 39.000 -0.052 0.000 1.044 745 F HN 0.672 nan 8.300 nan 0.000 0.560 746 G N 3.391 111.996 108.800 -0.325 0.000 2.195 746 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.224 746 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.224 746 G C 0.224 175.104 174.900 -0.034 0.000 0.990 746 G CA -0.200 44.828 45.100 -0.121 0.000 0.639 746 G HN 1.338 nan 8.290 nan 0.000 0.514 747 A N 0.809 123.611 122.820 -0.029 0.000 2.520 747 A HA 0.589 4.906 4.320 -0.006 0.000 0.245 747 A C 1.022 178.645 177.584 0.065 0.000 1.072 747 A CA 1.160 53.260 52.037 0.105 0.000 0.761 747 A CB 0.174 19.248 19.000 0.124 0.000 1.004 747 A HN 1.988 nan 8.150 nan 0.000 0.499 748 S N 1.749 117.510 115.700 0.102 0.000 2.537 748 S HA 0.544 5.011 4.470 -0.006 0.000 0.275 748 S C -0.387 174.254 174.600 0.068 0.000 1.272 748 S CA -0.657 57.577 58.200 0.057 0.000 1.050 748 S CB 1.184 64.412 63.200 0.048 0.000 0.961 748 S HN 0.767 nan 8.310 nan 0.000 0.496 749 V N 3.575 123.515 119.914 0.042 0.000 2.357 749 V HA 0.633 4.749 4.120 -0.006 0.000 0.284 749 V C 0.401 176.511 176.094 0.027 0.000 1.018 749 V CA -0.446 61.879 62.300 0.042 0.000 0.841 749 V CB 1.044 32.889 31.823 0.037 0.000 0.991 749 V HN 1.128 nan 8.190 nan 0.000 0.437 750 T N 1.087 115.656 114.554 0.024 0.000 2.841 750 T HA 0.638 4.985 4.350 -0.006 0.000 0.283 750 T C 0.208 174.913 174.700 0.009 0.000 1.000 750 T CA -0.248 61.861 62.100 0.014 0.000 0.977 750 T CB 1.796 70.670 68.868 0.011 0.000 0.979 750 T HN 0.754 nan 8.240 nan 0.000 0.446 751 S N 2.203 117.907 115.700 0.005 0.000 2.625 751 S HA 0.217 4.683 4.470 -0.006 0.000 0.258 751 S C 0.644 175.244 174.600 0.000 0.000 1.256 751 S CA -0.708 57.493 58.200 0.002 0.000 0.983 751 S CB -0.093 63.107 63.200 -0.000 0.000 1.032 751 S HN 0.816 nan 8.310 nan 0.000 0.572 752 E N 0.085 120.284 120.200 -0.001 0.000 2.359 752 E HA 0.121 4.468 4.350 -0.006 0.000 0.187 752 E C 0.257 176.856 176.600 -0.003 0.000 1.081 752 E CA 0.045 56.443 56.400 -0.002 0.000 0.929 752 E CB -0.104 29.594 29.700 -0.003 0.000 1.086 752 E HN 0.497 nan 8.360 nan 0.000 0.462 753 K N -0.557 119.842 120.400 -0.002 0.000 2.483 753 K HA 0.144 4.461 4.320 -0.006 0.000 0.206 753 K C 0.781 177.381 176.600 -0.001 0.000 1.086 753 K CA 0.244 56.530 56.287 -0.002 0.000 1.052 753 K CB 1.441 33.940 32.500 -0.002 0.000 0.904 753 K HN 0.201 nan 8.250 nan 0.000 0.557 754 G N 2.637 111.436 108.800 -0.001 0.000 2.153 754 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.252 754 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.252 754 G C -0.225 174.675 174.900 0.001 0.000 0.994 754 G CA 0.090 45.190 45.100 -0.000 0.000 0.698 754 G HN 0.190 nan 8.290 nan 0.000 0.521 755 R N 0.441 120.942 120.500 0.002 0.000 2.265 755 R HA 0.299 4.635 4.340 -0.006 0.000 0.319 755 R C 0.164 176.467 176.300 0.005 0.000 1.006 755 R CA -0.680 55.422 56.100 0.002 0.000 0.880 755 R CB 1.157 31.458 30.300 0.001 0.000 1.077 755 R HN 0.469 nan 8.270 nan 0.000 0.454 756 E N 4.098 124.301 120.200 0.005 0.000 2.161 756 E HA -0.045 4.302 4.350 -0.006 0.000 0.263 756 E C 0.672 177.277 176.600 0.008 0.000 1.185 756 E CA -0.052 56.352 56.400 0.007 0.000 0.938 756 E CB 0.361 30.063 29.700 0.004 0.000 1.023 756 E HN 0.516 nan 8.360 nan 0.000 0.433 757 L N 3.548 124.778 121.223 0.011 0.000 2.478 757 L HA 0.189 4.526 4.340 -0.006 0.000 0.223 757 L C 1.114 178.000 176.870 0.027 0.000 1.140 757 L CA 0.561 55.410 54.840 0.015 0.000 0.842 757 L CB -0.247 41.818 42.059 0.010 0.000 0.953 757 L HN 0.686 nan 8.230 nan 0.000 0.452 758 G N 0.039 108.851 108.800 0.021 0.000 2.337 758 G HA2 0.307 4.263 3.960 -0.006 0.000 0.298 758 G HA3 0.307 4.263 3.960 -0.006 0.000 0.298 758 G C -1.345 173.556 174.900 0.001 0.000 1.335 758 G CA -0.592 44.522 45.100 0.022 0.000 0.875 758 G HN -0.038 nan 8.290 nan 0.000 0.579 759 M N -0.827 118.756 119.600 -0.028 0.000 2.593 759 M HA 0.796 5.273 4.480 -0.006 0.000 0.290 759 M C -0.466 175.759 176.300 -0.124 0.000 1.244 759 M CA -1.207 54.050 55.300 -0.072 0.000 0.857 759 M CB 2.048 34.581 32.600 -0.110 0.000 1.738 759 M HN 0.405 nan 8.290 nan 0.000 0.461 760 V N 2.189 122.013 119.914 -0.150 0.000 2.572 760 V HA 0.448 4.564 4.120 -0.006 0.000 0.291 760 V C 0.786 176.639 176.094 -0.401 0.000 1.039 760 V CA 0.377 62.572 62.300 -0.175 0.000 1.055 760 V CB 0.201 31.943 31.823 -0.135 0.000 0.969 760 V HN 1.020 nan 8.190 nan 0.000 0.482 761 A N 4.788 127.448 122.820 -0.267 0.000 3.748 761 A HA 0.375 4.692 4.320 -0.006 0.000 0.180 761 A C 0.364 178.037 177.584 0.150 0.000 1.758 761 A CA -0.337 51.531 52.037 -0.283 0.000 1.736 761 A CB -0.058 18.946 19.000 0.006 0.000 1.559 761 A HN 0.750 nan 8.150 nan 0.000 0.575 762 D N 0.510 121.074 120.400 0.274 0.000 2.312 762 D HA 0.308 4.944 4.640 -0.006 0.000 0.248 762 D C -0.557 175.802 176.300 0.097 0.000 1.086 762 D CA -0.009 54.117 54.000 0.210 0.000 0.948 762 D CB 0.622 41.519 40.800 0.162 0.000 1.162 762 D HN 0.415 nan 8.370 nan 0.000 0.446 763 E N 0.346 120.581 120.200 0.059 0.000 2.440 763 E HA -0.231 4.116 4.350 -0.006 0.000 0.246 763 E C 0.853 177.462 176.600 0.015 0.000 1.165 763 E CA 0.912 57.328 56.400 0.027 0.000 0.726 763 E CB -1.797 27.920 29.700 0.029 0.000 1.271 763 E HN 0.995 nan 8.360 nan 0.000 0.397 764 G N -0.188 108.611 108.800 -0.002 0.000 2.203 764 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.263 764 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.263 764 G C 0.360 175.264 174.900 0.008 0.000 1.012 764 G CA 0.741 45.829 45.100 -0.019 0.000 0.749 764 G HN 0.326 nan 8.290 nan 0.000 0.512 765 L N 0.026 121.267 121.223 0.030 0.000 2.305 765 L HA 0.667 5.003 4.340 -0.006 0.000 0.281 765 L C 0.590 177.500 176.870 0.067 0.000 1.085 765 L CA -0.125 54.752 54.840 0.061 0.000 0.813 765 L CB 1.669 43.781 42.059 0.088 0.000 1.157 765 L HN 0.304 nan 8.230 nan 0.000 0.436 766 A N 3.967 126.839 122.820 0.086 0.000 2.357 766 A HA 0.328 4.644 4.320 -0.006 0.000 0.295 766 A C -1.216 176.467 177.584 0.163 0.000 1.121 766 A CA -0.472 51.623 52.037 0.097 0.000 0.742 766 A CB 0.938 19.966 19.000 0.046 0.000 1.181 766 A HN 0.785 nan 8.150 nan 0.000 0.454 767 W N 6.055 127.363 121.300 0.014 0.000 2.507 767 W HA 0.488 5.144 4.660 -0.007 0.000 0.334 767 W C -1.695 174.779 176.519 -0.075 0.000 1.165 767 W CA -0.433 56.914 57.345 0.002 0.000 1.460 767 W CB 0.317 29.810 29.460 0.055 0.000 1.404 767 W HN 0.527 nan 8.180 nan 0.000 0.435 768 L N 6.296 127.545 121.223 0.044 0.000 2.325 768 L HA 0.427 4.764 4.340 -0.006 0.000 0.278 768 L C 0.612 177.474 176.870 -0.012 0.000 1.023 768 L CA -0.533 54.325 54.840 0.031 0.000 0.811 768 L CB 1.671 43.714 42.059 -0.027 0.000 1.249 768 L HN 0.332 nan 8.230 nan 0.000 0.431 769 S N -0.184 115.540 115.700 0.040 0.000 2.599 769 S HA 0.754 5.220 4.470 -0.006 0.000 0.294 769 S C 0.422 175.022 174.600 -0.001 0.000 1.094 769 S CA -0.125 58.084 58.200 0.015 0.000 0.931 769 S CB 1.880 65.126 63.200 0.075 0.000 1.093 769 S HN 1.091 nan 8.310 nan 0.000 0.488 770 G N 0.211 109.004 108.800 -0.013 0.000 2.221 770 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.265 770 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.265 770 G C -0.098 174.792 174.900 -0.017 0.000 1.041 770 G CA 0.069 45.162 45.100 -0.011 0.000 0.807 770 G HN 1.195 nan 8.290 nan 0.000 0.502 771 V N 0.654 120.550 119.914 -0.030 0.000 2.546 771 V HA 0.523 4.639 4.120 -0.006 0.000 0.284 771 V C 0.920 176.998 176.094 -0.026 0.000 1.050 771 V CA 0.229 62.512 62.300 -0.029 0.000 0.981 771 V CB 1.606 33.403 31.823 -0.043 0.000 0.990 771 V HN 0.348 nan 8.190 nan 0.000 0.474 772 T N 7.409 121.952 114.554 -0.018 0.000 2.744 772 T HA 0.351 4.697 4.350 -0.006 0.000 0.291 772 T C -2.540 172.150 174.700 -0.015 0.000 0.957 772 T CA -1.157 60.934 62.100 -0.015 0.000 1.002 772 T CB 1.321 70.183 68.868 -0.011 0.000 0.919 772 T HN 0.448 nan 8.240 nan 0.000 0.468 773 P HA 0.268 nan 4.420 nan 0.000 0.268 773 P C 1.112 178.406 177.300 -0.010 0.000 1.204 773 P CA 0.675 63.766 63.100 -0.015 0.000 0.768 773 P CB 0.453 32.144 31.700 -0.015 0.000 0.842 774 G N 1.612 110.407 108.800 -0.009 0.000 2.241 774 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.244 774 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.244 774 G C 0.234 175.131 174.900 -0.005 0.000 0.998 774 G CA 0.340 45.437 45.100 -0.006 0.000 0.621 774 G HN 0.695 nan 8.290 nan 0.000 0.519 775 E N 0.418 120.615 120.200 -0.006 0.000 2.376 775 E HA 0.611 4.958 4.350 -0.006 0.000 0.254 775 E C -0.519 176.080 176.600 -0.002 0.000 1.213 775 E CA -0.040 56.358 56.400 -0.004 0.000 0.945 775 E CB 0.699 30.396 29.700 -0.005 0.000 1.057 775 E HN 0.063 nan 8.360 nan 0.000 0.479 776 T N 1.523 116.076 114.554 -0.001 0.000 2.771 776 T HA 0.387 4.734 4.350 -0.006 0.000 0.281 776 T C -0.256 174.445 174.700 0.003 0.000 0.982 776 T CA -0.620 61.481 62.100 0.001 0.000 0.978 776 T CB 0.413 69.281 68.868 0.000 0.000 0.930 776 T HN 0.304 nan 8.240 nan 0.000 0.447 777 L N 2.125 123.352 121.223 0.007 0.000 2.344 777 L HA 0.593 4.929 4.340 -0.006 0.000 0.272 777 L C 0.329 177.209 176.870 0.015 0.000 1.035 777 L CA -0.788 54.059 54.840 0.011 0.000 0.807 777 L CB 1.679 43.747 42.059 0.015 0.000 1.237 777 L HN 0.545 nan 8.230 nan 0.000 0.442 778 S N 1.062 116.771 115.700 0.016 0.000 2.454 778 S HA 0.550 5.017 4.470 -0.006 0.000 0.306 778 S C -0.431 174.191 174.600 0.037 0.000 1.100 778 S CA -0.583 57.626 58.200 0.015 0.000 1.087 778 S CB 1.923 65.122 63.200 -0.002 0.000 1.019 778 S HN 0.253 nan 8.310 nan 0.000 0.480 779 V N 4.321 124.270 119.914 0.058 0.000 2.398 779 V HA 0.501 4.617 4.120 -0.006 0.000 0.286 779 V C -0.009 176.146 176.094 0.102 0.000 1.026 779 V CA -0.808 61.572 62.300 0.133 0.000 0.868 779 V CB 1.422 33.389 31.823 0.240 0.000 0.982 779 V HN 0.817 nan 8.190 nan 0.000 0.443 780 N N 4.437 123.228 118.700 0.151 0.000 2.314 780 N HA 0.563 5.300 4.740 -0.006 0.000 0.294 780 N C -1.412 174.253 175.510 0.259 0.000 1.029 780 N CA -0.479 52.608 53.050 0.062 0.000 0.845 780 N CB 2.656 41.158 38.487 0.025 0.000 1.321 780 N HN 0.795 nan 8.380 nan 0.000 0.481 781 W N 1.831 123.136 121.300 0.007 0.000 3.146 781 W HA 0.422 5.082 4.660 0.000 0.000 0.319 781 W C -1.050 175.477 176.519 0.014 0.000 1.258 781 W CA -0.663 56.690 57.345 0.013 0.000 1.189 781 W CB 0.120 29.591 29.460 0.018 0.000 1.412 781 W HN 0.405 nan 8.180 nan 0.000 0.567 782 D N 1.586 122.120 120.400 0.224 0.000 2.708 782 D HA -0.044 4.593 4.640 -0.006 0.000 0.236 782 D C 1.285 177.579 176.300 -0.010 0.000 1.146 782 D CA 2.850 56.908 54.000 0.097 0.000 0.662 782 D CB -1.326 39.534 40.800 0.100 0.000 1.059 782 D HN 1.792 nan 8.370 nan 0.000 0.428 783 G N -0.108 108.694 108.800 0.003 0.000 2.198 783 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.260 783 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.260 783 G C 0.149 175.012 174.900 -0.061 0.000 1.025 783 G CA 1.017 46.106 45.100 -0.018 0.000 0.769 783 G HN 0.882 nan 8.290 nan 0.000 0.507 784 K N -1.369 118.962 120.400 -0.115 0.000 2.625 784 K HA 0.582 4.899 4.320 -0.006 0.000 0.284 784 K C -0.397 176.078 176.600 -0.208 0.000 0.984 784 K CA -1.457 54.744 56.287 -0.144 0.000 0.865 784 K CB 1.013 33.422 32.500 -0.152 0.000 1.468 784 K HN 0.103 nan 8.250 nan 0.000 0.407 785 I N 3.295 123.769 120.570 -0.160 0.000 2.671 785 I HA -0.089 4.078 4.170 -0.006 0.000 0.285 785 I C 1.202 177.161 176.117 -0.264 0.000 1.148 785 I CA 0.013 61.212 61.300 -0.169 0.000 1.386 785 I CB 0.574 38.516 38.000 -0.097 0.000 1.406 785 I HN 0.571 nan 8.210 nan 0.000 0.540 786 Q N 5.269 124.815 119.800 -0.423 0.000 2.259 786 Q HA 0.084 4.420 4.340 -0.006 0.000 0.201 786 Q C 0.371 176.216 176.000 -0.258 0.000 0.938 786 Q CA 0.652 56.118 55.803 -0.563 0.000 0.872 786 Q CB 0.559 28.418 28.738 -1.464 0.000 0.971 786 Q HN 0.886 nan 8.270 nan 0.000 0.494 787 C N -1.663 117.557 119.300 -0.134 0.000 3.306 787 C HA 0.678 5.134 4.460 -0.006 0.000 0.335 787 C C -1.042 173.954 174.990 0.010 0.000 1.382 787 C CA -1.186 57.821 59.018 -0.018 0.000 1.254 787 C CB 1.571 29.350 27.740 0.065 0.000 1.555 787 C HN 0.196 nan 8.230 nan 0.000 0.463 788 Q N 0.185 119.995 119.800 0.017 0.000 2.399 788 Q HA 0.854 5.191 4.340 -0.006 0.000 0.276 788 Q C -1.386 174.631 176.000 0.028 0.000 1.098 788 Q CA -0.767 55.047 55.803 0.019 0.000 0.827 788 Q CB 2.721 31.461 28.738 0.004 0.000 1.386 788 Q HN 0.646 nan 8.270 nan 0.000 0.443 789 V N 1.791 121.719 119.914 0.025 0.000 2.789 789 V HA 0.350 4.467 4.120 -0.006 0.000 0.311 789 V C -1.060 175.041 176.094 0.013 0.000 1.073 789 V CA -0.962 61.352 62.300 0.023 0.000 0.921 789 V CB 2.199 34.039 31.823 0.028 0.000 1.009 789 V HN 0.673 nan 8.190 nan 0.000 0.426 790 N N 2.699 121.406 118.700 0.011 0.000 2.485 790 N HA 0.362 5.099 4.740 -0.006 0.000 0.243 790 N C -0.500 175.012 175.510 0.003 0.000 0.987 790 N CA -0.224 52.829 53.050 0.005 0.000 0.940 790 N CB 1.739 40.229 38.487 0.005 0.000 1.122 790 N HN 0.405 nan 8.380 nan 0.000 0.509 791 V N 4.680 124.594 119.914 -0.000 0.000 2.479 791 V HA 0.154 4.270 4.120 -0.006 0.000 0.281 791 V C -1.769 174.322 176.094 -0.006 0.000 1.031 791 V CA -1.260 61.037 62.300 -0.005 0.000 1.038 791 V CB 0.420 32.237 31.823 -0.010 0.000 0.981 791 V HN 0.455 nan 8.190 nan 0.000 0.478 792 P HA 0.029 nan 4.420 nan 0.000 0.267 792 P C 0.824 178.120 177.300 -0.008 0.000 1.201 792 P CA 0.016 63.113 63.100 -0.005 0.000 0.775 792 P CB 0.569 32.266 31.700 -0.005 0.000 0.854 793 E N 0.579 120.776 120.200 -0.006 0.000 2.347 793 E HA -0.081 4.266 4.350 -0.006 0.000 0.196 793 E C 1.146 177.741 176.600 -0.008 0.000 1.008 793 E CA 1.388 57.784 56.400 -0.007 0.000 0.852 793 E CB -0.483 29.214 29.700 -0.005 0.000 0.783 793 E HN 0.588 nan 8.360 nan 0.000 0.505 794 T N -1.839 112.710 114.554 -0.008 0.000 3.122 794 T HA 0.397 4.744 4.350 -0.006 0.000 0.250 794 T C 0.795 175.488 174.700 -0.011 0.000 1.067 794 T CA -0.039 62.056 62.100 -0.008 0.000 0.966 794 T CB 0.236 69.101 68.868 -0.006 0.000 1.002 794 T HN 0.051 nan 8.240 nan 0.000 0.542 795 A N 2.524 125.336 122.820 -0.015 0.000 2.491 795 A HA 0.597 4.914 4.320 -0.006 0.000 0.261 795 A C 0.464 178.032 177.584 -0.026 0.000 1.101 795 A CA -0.711 51.313 52.037 -0.021 0.000 0.772 795 A CB -0.533 18.452 19.000 -0.026 0.000 1.043 795 A HN 0.812 nan 8.150 nan 0.000 0.501 796 I N -0.400 120.153 120.570 -0.028 0.000 3.170 796 I HA 0.656 4.823 4.170 -0.006 0.000 0.312 796 I C 0.227 176.316 176.117 -0.047 0.000 1.085 796 I CA -0.911 60.371 61.300 -0.031 0.000 0.999 796 I CB 1.768 39.757 38.000 -0.019 0.000 1.233 796 I HN 0.392 nan 8.210 nan 0.000 0.467 797 S N 1.287 116.958 115.700 -0.049 0.000 2.549 797 S HA 0.106 4.572 4.470 -0.006 0.000 0.283 797 S C 0.010 174.571 174.600 -0.066 0.000 1.320 797 S CA 0.619 58.774 58.200 -0.076 0.000 1.058 797 S CB -0.362 62.805 63.200 -0.056 0.000 0.882 797 S HN 0.876 nan 8.310 nan 0.000 0.498 798 D N 0.839 121.156 120.400 -0.140 0.000 3.090 798 D HA -0.159 4.477 4.640 -0.006 0.000 0.215 798 D C -0.019 176.354 176.300 0.121 0.000 1.140 798 D CA 1.123 55.109 54.000 -0.022 0.000 0.937 798 D CB -1.064 39.793 40.800 0.094 0.000 1.108 798 D HN 0.740 nan 8.370 nan 0.000 0.420 799 Q N 0.700 120.508 119.800 0.014 0.000 2.267 799 Q HA 0.209 4.545 4.340 -0.006 0.000 0.255 799 Q C -0.033 176.030 176.000 0.105 0.000 0.923 799 Q CA -0.315 55.520 55.803 0.053 0.000 0.925 799 Q CB 0.887 29.625 28.738 0.001 0.000 1.195 799 Q HN 0.295 nan 8.270 nan 0.000 0.417 800 Q N 5.112 124.992 119.800 0.134 0.000 2.261 800 Q HA 0.531 4.867 4.340 -0.006 0.000 0.252 800 Q C -1.322 174.705 176.000 0.045 0.000 0.915 800 Q CA -0.448 55.423 55.803 0.114 0.000 0.915 800 Q CB 0.705 29.475 28.738 0.054 0.000 1.204 800 Q HN 0.689 nan 8.270 nan 0.000 0.421 801 L N 1.395 122.639 121.223 0.035 0.000 2.582 801 L HA 0.546 4.882 4.340 -0.006 0.000 0.257 801 L C -1.737 175.144 176.870 0.017 0.000 0.974 801 L CA -1.353 53.497 54.840 0.017 0.000 0.851 801 L CB 1.224 43.287 42.059 0.007 0.000 1.424 801 L HN 0.592 nan 8.230 nan 0.000 0.412 802 L N 2.578 123.809 121.223 0.013 0.000 2.410 802 L HA 0.423 4.759 4.340 -0.006 0.000 0.273 802 L C -0.918 175.961 176.870 0.014 0.000 1.152 802 L CA 0.449 55.297 54.840 0.014 0.000 0.855 802 L CB 0.517 42.583 42.059 0.012 0.000 1.129 802 L HN 0.589 nan 8.230 nan 0.000 0.463 803 L N 7.767 129.001 121.223 0.018 0.000 2.384 803 L HA 0.416 4.752 4.340 -0.006 0.000 0.261 803 L C -2.224 174.662 176.870 0.027 0.000 1.024 803 L CA -1.848 53.004 54.840 0.020 0.000 0.899 803 L CB 1.180 43.251 42.059 0.020 0.000 1.243 803 L HN 0.501 nan 8.230 nan 0.000 0.449 804 P HA -0.006 nan 4.420 nan 0.000 0.263 804 P C -0.660 176.663 177.300 0.038 0.000 1.195 804 P CA -0.142 62.976 63.100 0.030 0.000 0.762 804 P CB 0.324 32.038 31.700 0.023 0.000 0.799 805 C N 4.035 123.367 119.300 0.053 0.000 2.265 805 C HA 0.387 4.843 4.460 -0.006 0.000 0.332 805 C C 0.645 175.672 174.990 0.061 0.000 1.248 805 C CA -0.030 59.029 59.018 0.069 0.000 1.727 805 C CB -0.448 27.360 27.740 0.112 0.000 2.348 805 C HN 0.474 nan 8.230 nan 0.000 0.519 806 T N 5.879 120.459 114.554 0.043 0.000 2.797 806 T HA 0.380 4.727 4.350 -0.006 0.000 0.279 806 T C -2.248 172.463 174.700 0.019 0.000 0.991 806 T CA -0.705 61.414 62.100 0.031 0.000 0.979 806 T CB 1.472 70.352 68.868 0.020 0.000 0.943 806 T HN 0.343 nan 8.240 nan 0.000 0.444 807 P HA 0.000 nan 4.420 nan 0.000 0.216 807 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 807 P CB 0.000 31.696 31.700 -0.006 0.000 0.726