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 2w4f_1_A DATA FIRST_RESID 725 DATA SEQUENCE EELTLTILRQ TGGLGISIAG GKGSTPYKGD DEGIFISRVS EEGPAARAGV DATA SEQUENCE RVGDKLLEVN GVALQGAEHH EAVEALRGAG TAVQMRVWRE RETSV 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 725 E HA 0.000 nan 4.350 nan 0.000 0.291 725 E C 0.000 176.243 176.600 -0.594 0.000 1.382 725 E CA 0.000 55.939 56.400 -0.768 0.000 0.976 725 E CB 0.000 28.708 29.700 -1.653 0.000 0.812 726 E N 1.739 121.761 120.200 -0.298 0.000 2.197 726 E HA 0.587 4.928 4.350 -0.015 0.000 0.281 726 E C -0.821 175.733 176.600 -0.075 0.000 0.995 726 E CA -0.335 56.007 56.400 -0.097 0.000 0.808 726 E CB 1.642 31.358 29.700 0.026 0.000 1.093 726 E HN -0.063 nan 8.360 nan 0.000 0.394 727 L N 1.606 122.801 121.223 -0.047 0.000 2.422 727 L HA 0.379 4.710 4.340 -0.015 0.000 0.264 727 L C -0.342 176.517 176.870 -0.018 0.000 0.984 727 L CA -0.578 54.239 54.840 -0.038 0.000 0.819 727 L CB 2.307 44.338 42.059 -0.046 0.000 1.330 727 L HN 0.363 nan 8.230 nan 0.000 0.410 728 T N 3.460 118.004 114.554 -0.016 0.000 2.770 728 T HA 0.766 5.107 4.350 -0.015 0.000 0.283 728 T C -0.433 174.258 174.700 -0.014 0.000 0.988 728 T CA -0.341 61.752 62.100 -0.012 0.000 0.957 728 T CB 0.536 69.399 68.868 -0.009 0.000 0.930 728 T HN 0.263 nan 8.240 nan 0.000 0.443 729 L N 2.462 123.676 121.223 -0.015 0.000 2.341 729 L HA 0.708 5.039 4.340 -0.015 0.000 0.267 729 L C -0.082 176.780 176.870 -0.014 0.000 1.009 729 L CA -0.992 53.839 54.840 -0.015 0.000 0.819 729 L CB 2.398 44.447 42.059 -0.016 0.000 1.323 729 L HN 0.514 nan 8.230 nan 0.000 0.425 730 T N 2.242 116.788 114.554 -0.013 0.000 2.847 730 T HA 0.590 4.931 4.350 -0.015 0.000 0.291 730 T C -0.594 174.099 174.700 -0.012 0.000 0.998 730 T CA -0.348 61.745 62.100 -0.013 0.000 0.967 730 T CB 1.248 70.109 68.868 -0.011 0.000 0.954 730 T HN 0.088 nan 8.240 nan 0.000 0.441 731 I N 3.329 123.891 120.570 -0.013 0.000 2.377 731 I HA 0.369 4.530 4.170 -0.015 0.000 0.293 731 I C -0.135 175.975 176.117 -0.012 0.000 0.987 731 I CA -0.891 60.401 61.300 -0.013 0.000 1.185 731 I CB 1.219 39.210 38.000 -0.015 0.000 1.341 731 I HN 0.501 nan 8.210 nan 0.000 0.455 732 L N 5.961 127.178 121.223 -0.010 0.000 2.255 732 L HA 0.458 4.789 4.340 -0.015 0.000 0.289 732 L C 0.694 177.559 176.870 -0.009 0.000 1.046 732 L CA -0.638 54.196 54.840 -0.009 0.000 0.816 732 L CB 0.429 42.484 42.059 -0.008 0.000 1.197 732 L HN 0.595 nan 8.230 nan 0.000 0.427 733 R N 2.155 122.649 120.500 -0.010 0.000 2.623 733 R HA 0.123 4.454 4.340 -0.015 0.000 0.271 733 R C -0.428 175.867 176.300 -0.008 0.000 1.043 733 R CA 0.207 56.301 56.100 -0.010 0.000 1.083 733 R CB 0.701 30.994 30.300 -0.011 0.000 0.974 733 R HN 0.560 nan 8.270 nan 0.000 0.436 734 Q N 0.914 120.709 119.800 -0.007 0.000 2.572 734 Q HA 0.100 4.431 4.340 -0.015 0.000 0.284 734 Q C 1.074 177.071 176.000 -0.005 0.000 1.091 734 Q CA -0.080 55.720 55.803 -0.005 0.000 0.840 734 Q CB 1.320 30.056 28.738 -0.004 0.000 1.433 734 Q HN 0.882 nan 8.270 nan 0.000 0.471 735 T N -0.130 114.422 114.554 -0.004 0.000 2.685 735 T HA -0.206 4.135 4.350 -0.015 0.000 0.268 735 T C 1.681 176.379 174.700 -0.003 0.000 1.034 735 T CA 2.499 64.597 62.100 -0.003 0.000 1.149 735 T CB -0.822 68.045 68.868 -0.002 0.000 0.860 735 T HN 0.783 nan 8.240 nan 0.000 0.449 736 G N -0.503 108.295 108.800 -0.003 0.000 2.598 736 G HA2 0.428 4.379 3.960 -0.015 0.000 0.215 736 G HA3 0.428 4.379 3.960 -0.015 0.000 0.215 736 G C 0.922 175.819 174.900 -0.004 0.000 1.131 736 G CA 0.373 45.471 45.100 -0.002 0.000 0.785 736 G HN 1.133 nan 8.290 nan 0.000 0.539 737 G N -0.741 108.055 108.800 -0.006 0.000 2.378 737 G HA2 -0.170 3.780 3.960 -0.015 0.000 0.198 737 G HA3 -0.170 3.780 3.960 -0.015 0.000 0.198 737 G C 0.522 175.416 174.900 -0.010 0.000 1.223 737 G CA -0.199 44.895 45.100 -0.009 0.000 1.088 737 G HN 0.346 nan 8.290 nan 0.000 0.530 738 L N 1.670 122.886 121.223 -0.013 0.000 2.509 738 L HA 0.402 4.733 4.340 -0.015 0.000 0.222 738 L C 2.144 179.008 176.870 -0.010 0.000 1.123 738 L CA 1.004 55.835 54.840 -0.014 0.000 0.856 738 L CB -0.244 41.803 42.059 -0.020 0.000 0.985 738 L HN 2.149 nan 8.230 nan 0.000 0.456 739 G N 1.907 110.702 108.800 -0.007 0.000 2.182 739 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.248 739 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.248 739 G C 0.038 174.937 174.900 -0.003 0.000 1.042 739 G CA 0.577 45.675 45.100 -0.003 0.000 0.775 739 G HN 0.481 nan 8.290 nan 0.000 0.501 740 I N -3.815 116.751 120.570 -0.006 0.000 3.074 740 I HA 0.903 5.064 4.170 -0.015 0.000 0.310 740 I C -0.196 175.920 176.117 -0.002 0.000 1.153 740 I CA -1.333 59.964 61.300 -0.005 0.000 0.993 740 I CB 2.209 40.200 38.000 -0.015 0.000 1.237 740 I HN -0.005 nan 8.210 nan 0.000 0.443 741 S N 3.226 118.929 115.700 0.004 0.000 2.566 741 S HA 0.784 5.245 4.470 -0.015 0.000 0.298 741 S C -0.462 174.142 174.600 0.006 0.000 1.083 741 S CA -0.689 57.520 58.200 0.015 0.000 0.978 741 S CB 1.954 65.177 63.200 0.037 0.000 1.073 741 S HN 0.695 nan 8.310 nan 0.000 0.491 742 I N -0.604 119.977 120.570 0.018 0.000 2.603 742 I HA 1.010 5.171 4.170 -0.015 0.000 0.300 742 I C -0.513 175.696 176.117 0.154 0.000 1.017 742 I CA -1.094 60.215 61.300 0.014 0.000 1.098 742 I CB 1.794 39.752 38.000 -0.070 0.000 1.279 742 I HN 0.649 nan 8.210 nan 0.000 0.437 743 A N 3.319 126.230 122.820 0.152 0.000 2.454 743 A HA 1.003 5.314 4.320 -0.015 0.000 0.302 743 A C 0.053 177.827 177.584 0.316 0.000 1.079 743 A CA -0.168 52.030 52.037 0.267 0.000 0.731 743 A CB 1.037 20.178 19.000 0.236 0.000 1.299 743 A HN 2.064 nan 8.150 nan 0.000 0.413 744 G N -0.536 108.470 108.800 0.343 0.000 2.582 744 G HA2 0.605 4.556 3.960 -0.015 0.000 0.222 744 G HA3 0.605 4.556 3.960 -0.015 0.000 0.222 744 G C 0.886 175.978 174.900 0.319 0.000 1.311 744 G CA 0.533 45.821 45.100 0.313 0.000 0.915 744 G HN 3.128 nan 8.290 nan 0.000 0.528 745 G N -1.324 107.607 108.800 0.219 0.000 2.576 745 G HA2 0.451 4.402 3.960 -0.015 0.000 0.686 745 G HA3 0.451 4.402 3.960 -0.015 0.000 0.686 745 G C -0.218 174.758 174.900 0.126 0.000 1.242 745 G CA 0.443 45.641 45.100 0.164 0.000 0.819 745 G HN 1.657 nan 8.290 nan 0.000 0.655 746 K N 0.478 120.933 120.400 0.091 0.000 2.453 746 K HA 0.430 4.741 4.320 -0.015 0.000 0.280 746 K C 1.577 178.216 176.600 0.064 0.000 1.045 746 K CA 1.556 57.883 56.287 0.067 0.000 1.059 746 K CB -0.174 32.354 32.500 0.047 0.000 0.901 746 K HN 2.393 nan 8.250 nan 0.000 0.475 747 G N 2.325 111.156 108.800 0.051 0.000 2.199 747 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.254 747 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.254 747 G C -0.092 174.828 174.900 0.034 0.000 0.982 747 G CA 0.289 45.412 45.100 0.038 0.000 0.632 747 G HN 0.624 nan 8.290 nan 0.000 0.529 748 S N 0.133 115.861 115.700 0.047 0.000 2.713 748 S HA 0.654 5.115 4.470 -0.015 0.000 0.283 748 S C 0.494 175.110 174.600 0.027 0.000 1.161 748 S CA 0.004 58.216 58.200 0.019 0.000 0.999 748 S CB 1.369 64.578 63.200 0.015 0.000 1.039 748 S HN 0.408 nan 8.310 nan 0.000 0.548 749 T N 4.674 119.231 114.554 0.006 0.000 2.867 749 T HA 0.184 4.525 4.350 -0.015 0.000 0.297 749 T C -2.098 172.635 174.700 0.054 0.000 0.989 749 T CA -0.539 61.572 62.100 0.018 0.000 1.159 749 T CB -0.187 68.682 68.868 0.001 0.000 0.928 749 T HN 0.375 nan 8.240 nan 0.000 0.538 750 P HA 0.071 nan 4.420 nan 0.000 0.274 750 P C 0.210 177.567 177.300 0.096 0.000 1.231 750 P CA -0.513 62.647 63.100 0.099 0.000 0.790 750 P CB 0.703 32.441 31.700 0.063 0.000 0.951 751 Y N 2.517 122.807 120.300 -0.017 0.000 2.242 751 Y HA -0.083 4.458 4.550 -0.015 0.000 0.291 751 Y C 0.928 176.696 175.900 -0.220 0.000 1.137 751 Y CA 1.438 59.463 58.100 -0.125 0.000 1.181 751 Y CB 0.264 38.594 38.460 -0.217 0.000 0.989 751 Y HN 0.333 nan 8.280 nan 0.000 0.527 752 K N -2.563 117.674 120.400 -0.272 0.000 2.536 752 K HA 0.494 4.805 4.320 -0.015 0.000 0.269 752 K C 0.873 177.395 176.600 -0.130 0.000 0.965 752 K CA -0.354 55.754 56.287 -0.297 0.000 0.860 752 K CB 0.976 33.245 32.500 -0.383 0.000 1.423 752 K HN -0.085 nan 8.250 nan 0.000 0.438 753 G N 1.028 109.764 108.800 -0.105 0.000 2.442 753 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.219 753 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.219 753 G C 0.748 175.635 174.900 -0.021 0.000 1.141 753 G CA 1.450 46.518 45.100 -0.053 0.000 0.763 753 G HN 0.877 nan 8.290 nan 0.000 0.554 754 D N -0.902 119.488 120.400 -0.017 0.000 2.328 754 D HA 0.106 4.737 4.640 -0.015 0.000 0.221 754 D C -0.160 176.165 176.300 0.041 0.000 1.072 754 D CA -0.162 53.843 54.000 0.009 0.000 0.850 754 D CB 0.414 41.218 40.800 0.006 0.000 0.922 754 D HN 0.139 nan 8.370 nan 0.000 0.516 755 D N -0.778 119.663 120.400 0.069 0.000 2.891 755 D HA 0.251 4.882 4.640 -0.015 0.000 0.224 755 D C 0.165 176.588 176.300 0.205 0.000 1.321 755 D CA -0.136 53.958 54.000 0.157 0.000 0.929 755 D CB 1.500 42.471 40.800 0.285 0.000 1.551 755 D HN 0.023 nan 8.370 nan 0.000 0.574 756 E N 1.779 122.077 120.200 0.163 0.000 2.489 756 E HA 0.314 4.655 4.350 -0.015 0.000 0.193 756 E C 1.014 177.731 176.600 0.196 0.000 1.057 756 E CA 0.299 56.792 56.400 0.156 0.000 0.866 756 E CB 0.069 29.824 29.700 0.092 0.000 0.916 756 E HN 0.522 nan 8.360 nan 0.000 0.500 757 G N 0.114 109.058 108.800 0.239 0.000 2.588 757 G HA2 0.447 4.398 3.960 -0.015 0.000 0.278 757 G HA3 0.447 4.398 3.960 -0.015 0.000 0.278 757 G C 0.170 175.144 174.900 0.125 0.000 1.307 757 G CA -0.472 44.690 45.100 0.103 0.000 1.016 757 G HN 0.252 nan 8.290 nan 0.000 0.503 758 I N 0.389 120.902 120.570 -0.095 0.000 2.371 758 I HA 0.347 4.508 4.170 -0.015 0.000 0.290 758 I C -0.712 175.201 176.117 -0.340 0.000 1.028 758 I CA -0.150 61.098 61.300 -0.086 0.000 1.345 758 I CB 0.261 38.192 38.000 -0.115 0.000 1.407 758 I HN 0.098 nan 8.210 nan 0.000 0.501 759 F N 5.450 125.327 119.950 -0.122 0.000 2.577 759 F HA 0.508 5.036 4.527 0.002 0.000 0.318 759 F C 0.496 176.111 175.800 -0.308 0.000 1.065 759 F CA -0.780 57.059 58.000 -0.267 0.000 0.929 759 F CB 1.608 40.255 39.000 -0.590 0.000 1.237 759 F HN 0.167 nan 8.300 nan 0.000 0.468 760 I N 2.108 122.628 120.570 -0.084 0.000 2.347 760 I HA 0.088 4.249 4.170 -0.015 0.000 0.294 760 I C 0.723 176.750 176.117 -0.150 0.000 1.090 760 I CA 0.137 61.385 61.300 -0.086 0.000 1.314 760 I CB 0.797 38.774 38.000 -0.037 0.000 1.423 760 I HN 0.724 nan 8.210 nan 0.000 0.503 761 S N 5.851 121.469 115.700 -0.136 0.000 2.517 761 S HA 0.188 4.649 4.470 -0.015 0.000 0.214 761 S C 0.709 175.340 174.600 0.051 0.000 0.991 761 S CA -0.261 57.897 58.200 -0.071 0.000 0.906 761 S CB 0.392 63.604 63.200 0.020 0.000 0.789 761 S HN 0.699 nan 8.310 nan 0.000 0.513 762 R N 0.163 120.679 120.500 0.027 0.000 2.604 762 R HA 0.604 4.935 4.340 -0.015 0.000 0.270 762 R C -2.403 173.909 176.300 0.020 0.000 1.052 762 R CA -0.437 55.685 56.100 0.036 0.000 0.902 762 R CB 2.158 32.481 30.300 0.039 0.000 1.233 762 R HN 0.131 nan 8.270 nan 0.000 0.455 763 V N 2.550 122.477 119.914 0.021 0.000 2.482 763 V HA 0.281 4.392 4.120 -0.015 0.000 0.295 763 V C -0.243 175.859 176.094 0.013 0.000 1.026 763 V CA -0.837 61.471 62.300 0.013 0.000 0.856 763 V CB 1.952 33.782 31.823 0.013 0.000 1.001 763 V HN 0.816 nan 8.190 nan 0.000 0.424 764 S N 3.024 118.730 115.700 0.010 0.000 2.515 764 S HA 0.011 4.472 4.470 -0.015 0.000 0.285 764 S C 1.271 175.876 174.600 0.008 0.000 1.265 764 S CA 0.038 58.244 58.200 0.009 0.000 1.079 764 S CB 0.655 63.859 63.200 0.006 0.000 0.877 764 S HN 0.915 nan 8.310 nan 0.000 0.493 765 E N 3.216 123.422 120.200 0.009 0.000 2.118 765 E HA -0.199 4.141 4.350 -0.015 0.000 0.195 765 E C 1.676 178.279 176.600 0.005 0.000 0.992 765 E CA 1.458 57.863 56.400 0.008 0.000 0.804 765 E CB 0.061 29.766 29.700 0.008 0.000 0.741 765 E HN 0.842 nan 8.360 nan 0.000 0.458 766 E N 0.363 120.566 120.200 0.004 0.000 2.451 766 E HA 0.260 4.601 4.350 -0.015 0.000 0.194 766 E C 0.295 176.896 176.600 0.001 0.000 1.027 766 E CA 0.311 56.713 56.400 0.003 0.000 0.914 766 E CB 0.556 30.258 29.700 0.003 0.000 1.054 766 E HN 0.366 nan 8.360 nan 0.000 0.461 767 G N 0.175 108.976 108.800 0.001 0.000 2.613 767 G HA2 0.479 4.430 3.960 -0.015 0.000 0.303 767 G HA3 0.479 4.430 3.960 -0.015 0.000 0.303 767 G C -1.718 173.181 174.900 -0.002 0.000 1.312 767 G CA -0.652 44.448 45.100 -0.000 0.000 1.036 767 G HN 0.004 nan 8.290 nan 0.000 0.513 768 P HA -0.045 nan 4.420 nan 0.000 0.216 768 P C 1.974 179.271 177.300 -0.006 0.000 1.153 768 P CA 1.987 65.084 63.100 -0.005 0.000 0.848 768 P CB 0.115 31.811 31.700 -0.007 0.000 0.787 769 A N 0.196 123.012 122.820 -0.007 0.000 1.898 769 A HA -0.039 4.272 4.320 -0.015 0.000 0.216 769 A C 2.378 179.959 177.584 -0.005 0.000 1.181 769 A CA 2.007 54.039 52.037 -0.008 0.000 0.620 769 A CB -1.565 17.430 19.000 -0.009 0.000 0.819 769 A HN 0.180 nan 8.150 nan 0.000 0.442 770 A N 0.045 122.864 122.820 -0.003 0.000 1.883 770 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 770 A C 2.244 179.826 177.584 -0.003 0.000 1.186 770 A CA 1.695 53.731 52.037 -0.001 0.000 0.624 770 A CB -0.547 18.454 19.000 0.001 0.000 0.822 770 A HN 0.545 nan 8.150 nan 0.000 0.444 771 R N -0.719 119.778 120.500 -0.004 0.000 2.105 771 R HA -0.102 4.228 4.340 -0.015 0.000 0.239 771 R C 2.253 178.549 176.300 -0.006 0.000 1.135 771 R CA 1.182 57.279 56.100 -0.004 0.000 0.967 771 R CB -0.432 29.866 30.300 -0.004 0.000 0.861 771 R HN 0.520 nan 8.270 nan 0.000 0.442 772 A N -0.194 122.621 122.820 -0.007 0.000 2.168 772 A HA 0.128 4.439 4.320 -0.015 0.000 0.215 772 A C 1.470 179.048 177.584 -0.010 0.000 1.152 772 A CA 1.079 53.111 52.037 -0.009 0.000 0.716 772 A CB -0.069 18.925 19.000 -0.010 0.000 0.794 772 A HN 0.493 nan 8.150 nan 0.000 0.465 773 G N -1.941 106.854 108.800 -0.009 0.000 2.159 773 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.227 773 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.227 773 G C 0.140 175.034 174.900 -0.010 0.000 0.986 773 G CA -0.032 45.062 45.100 -0.010 0.000 0.651 773 G HN 0.747 nan 8.290 nan 0.000 0.523 774 V N 2.022 121.931 119.914 -0.008 0.000 2.715 774 V HA 0.547 4.658 4.120 -0.015 0.000 0.299 774 V C 0.723 176.817 176.094 0.001 0.000 1.054 774 V CA -0.095 62.202 62.300 -0.006 0.000 1.077 774 V CB 1.152 32.970 31.823 -0.008 0.000 0.972 774 V HN 0.373 nan 8.190 nan 0.000 0.484 775 R N 2.347 122.852 120.500 0.008 0.000 2.750 775 R HA 0.537 4.868 4.340 -0.015 0.000 0.281 775 R C -1.032 175.289 176.300 0.034 0.000 0.972 775 R CA -0.956 55.155 56.100 0.019 0.000 0.912 775 R CB 1.880 32.191 30.300 0.018 0.000 1.187 775 R HN 0.461 nan 8.270 nan 0.000 0.464 776 V N 1.535 121.475 119.914 0.044 0.000 2.694 776 V HA 0.142 4.253 4.120 -0.015 0.000 0.306 776 V C 1.560 177.715 176.094 0.102 0.000 1.054 776 V CA 1.786 64.124 62.300 0.064 0.000 1.161 776 V CB 0.693 32.561 31.823 0.076 0.000 0.916 776 V HN 1.096 nan 8.190 nan 0.000 0.490 777 G N 3.357 112.227 108.800 0.118 0.000 2.195 777 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.246 777 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.246 777 G C -0.040 175.025 174.900 0.275 0.000 0.984 777 G CA 0.051 45.286 45.100 0.225 0.000 0.633 777 G HN 0.698 nan 8.290 nan 0.000 0.525 778 D N 0.894 121.386 120.400 0.153 0.000 2.488 778 D HA 0.334 4.965 4.640 -0.015 0.000 0.238 778 D C 0.648 177.010 176.300 0.104 0.000 1.138 778 D CA 0.452 54.528 54.000 0.126 0.000 0.873 778 D CB 0.882 41.707 40.800 0.042 0.000 1.183 778 D HN 0.452 nan 8.370 nan 0.000 0.458 779 K N 2.299 122.726 120.400 0.045 0.000 2.258 779 K HA 0.216 4.527 4.320 -0.015 0.000 0.284 779 K C -0.683 175.785 176.600 -0.220 0.000 1.051 779 K CA -0.752 55.312 56.287 -0.370 0.000 0.923 779 K CB 0.553 32.853 32.500 -0.334 0.000 1.046 779 K HN 0.178 nan 8.250 nan 0.000 0.474 780 L N 7.057 128.108 121.223 -0.286 0.000 2.295 780 L HA 0.163 4.493 4.340 -0.015 0.000 0.288 780 L C 0.290 177.076 176.870 -0.141 0.000 1.079 780 L CA 0.342 55.087 54.840 -0.158 0.000 0.830 780 L CB 0.464 42.438 42.059 -0.141 0.000 1.200 780 L HN 0.839 nan 8.230 nan 0.000 0.438 781 L N 2.990 124.166 121.223 -0.078 0.000 2.168 781 L HA 0.235 4.566 4.340 -0.015 0.000 0.203 781 L C 0.366 177.208 176.870 -0.047 0.000 1.078 781 L CA 0.484 55.290 54.840 -0.057 0.000 0.780 781 L CB -0.013 42.042 42.059 -0.007 0.000 0.939 781 L HN 0.584 nan 8.230 nan 0.000 0.451 782 E N -0.917 119.261 120.200 -0.037 0.000 2.383 782 E HA 0.508 4.849 4.350 -0.015 0.000 0.275 782 E C -1.492 175.088 176.600 -0.035 0.000 0.918 782 E CA -0.569 55.812 56.400 -0.032 0.000 0.764 782 E CB 3.268 32.956 29.700 -0.019 0.000 1.252 782 E HN -0.279 nan 8.360 nan 0.000 0.449 783 V N 2.738 122.632 119.914 -0.034 0.000 2.483 783 V HA 0.213 4.324 4.120 -0.015 0.000 0.297 783 V C -0.309 175.769 176.094 -0.026 0.000 1.027 783 V CA -0.977 61.302 62.300 -0.034 0.000 0.855 783 V CB 1.260 33.058 31.823 -0.042 0.000 0.995 783 V HN 0.749 nan 8.190 nan 0.000 0.424 784 N N 4.050 122.737 118.700 -0.022 0.000 2.714 784 N HA -0.219 4.512 4.740 -0.015 0.000 0.252 784 N C 1.211 176.712 175.510 -0.015 0.000 1.014 784 N CA 1.738 54.778 53.050 -0.017 0.000 0.735 784 N CB -1.022 37.455 38.487 -0.017 0.000 0.924 784 N HN 1.529 nan 8.380 nan 0.000 0.540 785 G N -3.321 105.470 108.800 -0.014 0.000 2.179 785 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.260 785 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.260 785 G C 0.017 174.909 174.900 -0.013 0.000 0.977 785 G CA 0.319 45.412 45.100 -0.012 0.000 0.641 785 G HN 0.540 nan 8.290 nan 0.000 0.533 786 V N 1.441 121.345 119.914 -0.017 0.000 2.383 786 V HA 0.725 4.836 4.120 -0.015 0.000 0.275 786 V C 0.914 176.995 176.094 -0.022 0.000 1.036 786 V CA -0.405 61.885 62.300 -0.018 0.000 0.889 786 V CB 1.237 33.049 31.823 -0.018 0.000 0.985 786 V HN 1.049 nan 8.190 nan 0.000 0.459 787 A N 5.251 128.059 122.820 -0.021 0.000 2.440 787 A HA 0.498 4.809 4.320 -0.015 0.000 0.251 787 A C 0.717 178.282 177.584 -0.031 0.000 1.089 787 A CA -0.150 51.872 52.037 -0.026 0.000 0.779 787 A CB 0.129 19.116 19.000 -0.022 0.000 1.022 787 A HN 0.921 nan 8.150 nan 0.000 0.492 788 L N 1.489 122.686 121.223 -0.043 0.000 2.607 788 L HA 0.106 4.437 4.340 -0.015 0.000 0.228 788 L C 1.316 178.158 176.870 -0.046 0.000 1.123 788 L CA 0.039 54.850 54.840 -0.048 0.000 0.890 788 L CB -0.320 41.698 42.059 -0.068 0.000 1.103 788 L HN 0.889 nan 8.230 nan 0.000 0.468 789 Q N 0.982 120.755 119.800 -0.045 0.000 2.269 789 Q HA 0.084 4.415 4.340 -0.015 0.000 0.300 789 Q C 1.250 177.235 176.000 -0.024 0.000 1.070 789 Q CA 1.098 56.876 55.803 -0.041 0.000 0.957 789 Q CB 0.388 29.102 28.738 -0.041 0.000 1.131 789 Q HN 0.401 nan 8.270 nan 0.000 0.377 790 G N 2.228 111.019 108.800 -0.016 0.000 2.184 790 G HA2 -0.325 3.626 3.960 -0.015 0.000 0.264 790 G HA3 -0.325 3.626 3.960 -0.015 0.000 0.264 790 G C 0.155 175.059 174.900 0.008 0.000 0.975 790 G CA 0.075 45.174 45.100 -0.001 0.000 0.642 790 G HN 0.992 nan 8.290 nan 0.000 0.536 791 A N -0.020 122.802 122.820 0.003 0.000 2.371 791 A HA 0.618 4.929 4.320 -0.015 0.000 0.257 791 A C 0.557 178.163 177.584 0.036 0.000 1.089 791 A CA 0.050 52.094 52.037 0.011 0.000 0.794 791 A CB 0.388 19.384 19.000 -0.007 0.000 1.029 791 A HN 0.490 nan 8.150 nan 0.000 0.488 792 E N -0.342 119.890 120.200 0.053 0.000 2.374 792 E HA 0.087 4.428 4.350 -0.015 0.000 0.260 792 E C 0.545 177.218 176.600 0.121 0.000 1.101 792 E CA -0.098 56.359 56.400 0.095 0.000 0.907 792 E CB 0.625 30.385 29.700 0.100 0.000 1.014 792 E HN 0.860 nan 8.360 nan 0.000 0.427 793 H N 1.229 120.340 119.070 0.069 0.000 2.319 793 H HA -0.227 4.318 4.556 -0.018 0.000 0.297 793 H C 2.007 177.382 175.328 0.077 0.000 1.097 793 H CA 2.534 58.622 56.048 0.067 0.000 1.285 793 H CB 0.011 29.818 29.762 0.074 0.000 1.368 793 H HN 0.678 nan 8.280 nan 0.000 0.495 794 H N -0.099 119.049 119.070 0.131 0.000 2.353 794 H HA -0.087 4.455 4.556 -0.023 0.000 0.300 794 H C 2.069 177.393 175.328 -0.006 0.000 1.090 794 H CA 1.997 58.086 56.048 0.069 0.000 1.327 794 H CB 0.169 29.978 29.762 0.079 0.000 1.383 794 H HN 0.584 nan 8.280 nan 0.000 0.508 795 E N -0.156 120.122 120.200 0.132 0.000 2.106 795 E HA -0.137 4.204 4.350 -0.015 0.000 0.192 795 E C 2.390 178.965 176.600 -0.041 0.000 0.984 795 E CA 0.681 57.112 56.400 0.051 0.000 0.806 795 E CB -0.097 29.635 29.700 0.053 0.000 0.750 795 E HN 0.602 nan 8.360 nan 0.000 0.458 796 A N 1.110 123.883 122.820 -0.080 0.000 1.902 796 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 796 A C 2.524 180.007 177.584 -0.169 0.000 1.181 796 A CA 1.104 53.064 52.037 -0.128 0.000 0.623 796 A CB -0.683 18.220 19.000 -0.161 0.000 0.818 796 A HN 0.113 nan 8.150 nan 0.000 0.443 797 V N 0.202 119.972 119.914 -0.240 0.000 2.287 797 V HA -0.300 3.811 4.120 -0.015 0.000 0.248 797 V C 2.418 178.410 176.094 -0.169 0.000 1.053 797 V CA 2.389 64.554 62.300 -0.225 0.000 1.027 797 V CB -0.900 30.768 31.823 -0.259 0.000 0.646 797 V HN 0.651 nan 8.190 nan 0.000 0.447 798 E N 0.203 120.296 120.200 -0.177 0.000 2.077 798 E HA -0.213 4.128 4.350 -0.015 0.000 0.193 798 E C 2.337 178.891 176.600 -0.076 0.000 0.989 798 E CA 1.322 57.650 56.400 -0.121 0.000 0.800 798 E CB -0.370 29.277 29.700 -0.088 0.000 0.746 798 E HN 0.611 nan 8.360 nan 0.000 0.452 799 A N 1.082 123.859 122.820 -0.070 0.000 1.908 799 A HA -0.183 4.128 4.320 -0.015 0.000 0.218 799 A C 2.190 179.741 177.584 -0.055 0.000 1.181 799 A CA 1.208 53.213 52.037 -0.054 0.000 0.627 799 A CB -0.636 18.333 19.000 -0.051 0.000 0.818 799 A HN 0.129 nan 8.150 nan 0.000 0.445 800 L N -1.130 120.051 121.223 -0.070 0.000 2.056 800 L HA -0.147 4.184 4.340 -0.015 0.000 0.207 800 L C 2.823 179.662 176.870 -0.053 0.000 1.078 800 L CA 1.306 56.109 54.840 -0.062 0.000 0.749 800 L CB -0.428 41.588 42.059 -0.073 0.000 0.901 800 L HN 0.316 nan 8.230 nan 0.000 0.433 801 R N -0.204 120.260 120.500 -0.060 0.000 2.120 801 R HA -0.079 4.252 4.340 -0.015 0.000 0.234 801 R C 1.924 178.202 176.300 -0.036 0.000 1.123 801 R CA 1.224 57.295 56.100 -0.048 0.000 0.975 801 R CB -0.488 29.778 30.300 -0.057 0.000 0.866 801 R HN 0.407 nan 8.270 nan 0.000 0.446 802 G N -0.428 108.350 108.800 -0.036 0.000 3.189 802 G HA2 0.144 4.095 3.960 -0.015 0.000 0.225 802 G HA3 0.144 4.095 3.960 -0.015 0.000 0.225 802 G C 1.009 175.895 174.900 -0.023 0.000 1.159 802 G CA 0.244 45.328 45.100 -0.026 0.000 0.763 802 G HN 0.284 nan 8.290 nan 0.000 0.549 803 A N -0.273 122.532 122.820 -0.026 0.000 2.238 803 A HA 0.557 4.868 4.320 -0.015 0.000 0.208 803 A C 1.583 179.156 177.584 -0.019 0.000 1.177 803 A CA 1.209 53.232 52.037 -0.023 0.000 0.804 803 A CB -0.404 18.579 19.000 -0.028 0.000 0.823 803 A HN 1.658 nan 8.150 nan 0.000 0.482 804 G N -1.435 107.355 108.800 -0.017 0.000 2.660 804 G HA2 -0.131 3.820 3.960 -0.015 0.000 0.247 804 G HA3 -0.131 3.820 3.960 -0.015 0.000 0.247 804 G C 0.696 175.588 174.900 -0.013 0.000 1.328 804 G CA 0.434 45.526 45.100 -0.014 0.000 0.884 804 G HN 1.120 nan 8.290 nan 0.000 0.531 805 T N -1.838 112.710 114.554 -0.011 0.000 3.067 805 T HA 0.570 4.911 4.350 -0.015 0.000 0.261 805 T C 1.022 175.716 174.700 -0.011 0.000 1.110 805 T CA 1.931 64.025 62.100 -0.010 0.000 1.113 805 T CB 0.169 69.032 68.868 -0.008 0.000 0.917 805 T HN 2.239 nan 8.240 nan 0.000 0.499 806 A N 0.936 123.750 122.820 -0.011 0.000 2.343 806 A HA 0.701 5.012 4.320 -0.015 0.000 0.308 806 A C -0.925 176.650 177.584 -0.014 0.000 1.092 806 A CA -0.710 51.321 52.037 -0.011 0.000 0.751 806 A CB 1.849 20.843 19.000 -0.010 0.000 1.203 806 A HN 0.252 nan 8.150 nan 0.000 0.452 807 V N 3.037 122.942 119.914 -0.015 0.000 2.407 807 V HA 0.340 4.450 4.120 -0.015 0.000 0.291 807 V C 0.089 176.172 176.094 -0.018 0.000 1.018 807 V CA -0.478 61.811 62.300 -0.018 0.000 0.842 807 V CB 1.420 33.230 31.823 -0.022 0.000 0.996 807 V HN 0.967 nan 8.190 nan 0.000 0.426 808 Q N 5.424 125.214 119.800 -0.017 0.000 2.295 808 Q HA 0.452 4.783 4.340 -0.015 0.000 0.259 808 Q C -1.001 174.988 176.000 -0.019 0.000 0.976 808 Q CA -0.289 55.504 55.803 -0.016 0.000 0.923 808 Q CB 0.806 29.536 28.738 -0.014 0.000 1.185 808 Q HN 0.624 nan 8.270 nan 0.000 0.410 809 M N 4.252 123.840 119.600 -0.019 0.000 2.243 809 M HA 0.463 4.934 4.480 -0.015 0.000 0.324 809 M C -0.694 175.595 176.300 -0.017 0.000 1.031 809 M CA -0.354 54.932 55.300 -0.023 0.000 0.949 809 M CB 1.645 34.229 32.600 -0.026 0.000 1.615 809 M HN 0.465 nan 8.290 nan 0.000 0.430 810 R N 2.159 122.650 120.500 -0.015 0.000 2.294 810 R HA 0.719 5.050 4.340 -0.015 0.000 0.319 810 R C -0.459 175.841 176.300 0.001 0.000 0.984 810 R CA -0.598 55.500 56.100 -0.004 0.000 0.861 810 R CB 1.807 32.109 30.300 0.003 0.000 1.104 810 R HN 0.657 nan 8.270 nan 0.000 0.451 811 V N -0.445 119.477 119.914 0.014 0.000 3.001 811 V HA 0.609 4.720 4.120 -0.015 0.000 0.314 811 V C -0.897 175.255 176.094 0.098 0.000 1.099 811 V CA -1.105 61.214 62.300 0.032 0.000 0.989 811 V CB 2.734 34.561 31.823 0.007 0.000 1.040 811 V HN 0.829 nan 8.190 nan 0.000 0.434 812 W N 4.163 125.432 121.300 -0.051 0.000 2.417 812 W HA 0.674 5.330 4.660 -0.006 0.000 0.315 812 W C -0.702 175.825 176.519 0.013 0.000 1.045 812 W CA -0.628 56.706 57.345 -0.019 0.000 1.221 812 W CB 1.795 31.241 29.460 -0.022 0.000 1.309 812 W HN 0.901 nan 8.180 nan 0.000 0.453 813 R N 4.803 125.097 120.500 -0.344 0.000 2.439 813 R HA 0.231 4.562 4.340 -0.015 0.000 0.310 813 R C -0.385 175.721 176.300 -0.322 0.000 0.955 813 R CA -0.395 55.590 56.100 -0.192 0.000 0.853 813 R CB 1.365 31.581 30.300 -0.141 0.000 1.171 813 R HN 0.511 nan 8.270 nan 0.000 0.449 814 E N 3.418 123.589 120.200 -0.049 0.000 2.344 814 E HA 0.019 4.359 4.350 -0.015 0.000 0.270 814 E C 0.487 177.068 176.600 -0.033 0.000 1.021 814 E CA 0.012 56.418 56.400 0.009 0.000 0.887 814 E CB 1.224 31.013 29.700 0.148 0.000 0.997 814 E HN 0.493 nan 8.360 nan 0.000 0.429 815 R N 2.034 122.503 120.500 -0.052 0.000 2.148 815 R HA -0.067 4.264 4.340 -0.015 0.000 0.223 815 R C 0.540 176.839 176.300 -0.002 0.000 1.088 815 R CA 0.979 57.056 56.100 -0.039 0.000 0.985 815 R CB 0.063 30.334 30.300 -0.049 0.000 0.880 815 R HN 0.662 nan 8.270 nan 0.000 0.451 816 E N -1.105 119.108 120.200 0.021 0.000 2.409 816 E HA 0.229 4.570 4.350 -0.015 0.000 0.280 816 E C -1.536 175.094 176.600 0.050 0.000 1.079 816 E CA -0.850 55.568 56.400 0.030 0.000 0.840 816 E CB 1.490 31.203 29.700 0.021 0.000 1.309 816 E HN -0.259 nan 8.360 nan 0.000 0.447 817 T N 1.107 115.687 114.554 0.044 0.000 2.809 817 T HA 0.326 4.667 4.350 -0.015 0.000 0.284 817 T C -0.559 174.161 174.700 0.035 0.000 0.992 817 T CA -0.659 61.471 62.100 0.049 0.000 0.957 817 T CB 1.459 70.352 68.868 0.041 0.000 0.942 817 T HN 0.450 nan 8.240 nan 0.000 0.439 818 S N 3.018 118.741 115.700 0.039 0.000 2.505 818 S HA 0.545 5.006 4.470 -0.015 0.000 0.276 818 S C 0.263 174.874 174.600 0.019 0.000 1.274 818 S CA -0.537 57.681 58.200 0.029 0.000 1.053 818 S CB -0.289 62.931 63.200 0.034 0.000 0.919 818 S HN 0.663 nan 8.310 nan 0.000 0.490 819 V N 0.000 119.921 119.914 0.012 0.000 2.409 819 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 819 V CA 0.000 62.303 62.300 0.004 0.000 1.235 819 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 819 V HN 0.000 nan 8.190 nan 0.000 0.556