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_B 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 3.961 3.960 0.001 0.000 0.244 728 G C 0.000 174.919 174.900 0.032 0.000 0.946 728 G CA 0.000 45.116 45.100 0.026 0.000 0.502 729 K N 0.776 121.198 120.400 0.037 0.000 2.208 729 K HA 0.532 4.853 4.320 0.001 0.000 0.247 729 K C 0.031 176.668 176.600 0.061 0.000 0.953 729 K CA -0.794 55.520 56.287 0.045 0.000 0.837 729 K CB 2.392 34.918 32.500 0.042 0.000 1.131 729 K HN 0.560 nan 8.250 nan 0.000 0.431 730 R N 1.408 121.953 120.500 0.075 0.000 2.410 730 R HA 0.498 4.839 4.340 0.001 0.000 0.288 730 R C -0.211 176.161 176.300 0.119 0.000 1.051 730 R CA -0.449 55.716 56.100 0.109 0.000 1.021 730 R CB 0.578 30.951 30.300 0.121 0.000 1.032 730 R HN 0.381 nan 8.270 nan 0.000 0.481 731 L N 2.683 123.992 121.223 0.145 0.000 2.422 731 L HA 0.429 4.770 4.340 0.001 0.000 0.264 731 L C -1.127 175.858 176.870 0.192 0.000 0.984 731 L CA -0.949 53.971 54.840 0.133 0.000 0.819 731 L CB 1.920 44.019 42.059 0.068 0.000 1.330 731 L HN 0.461 nan 8.230 nan 0.000 0.410 732 F N 2.610 122.545 119.950 -0.025 0.000 2.371 732 F HA 0.651 5.178 4.527 0.001 0.000 0.363 732 F C 0.215 175.924 175.800 -0.152 0.000 1.122 732 F CA -0.805 57.094 58.000 -0.168 0.000 1.129 732 F CB 1.117 39.985 39.000 -0.221 0.000 1.173 732 F HN 0.414 nan 8.300 nan 0.000 0.489 733 A N 6.759 129.211 122.820 -0.613 0.000 2.276 733 A HA 0.666 4.987 4.320 0.001 0.000 0.316 733 A C -0.932 176.283 177.584 -0.614 0.000 1.229 733 A CA -0.562 51.206 52.037 -0.448 0.000 0.851 733 A CB 0.147 18.997 19.000 -0.250 0.000 1.165 733 A HN 0.579 nan 8.150 nan 0.000 0.513 734 I N 3.446 123.775 120.570 -0.401 0.000 2.287 734 I HA 0.213 4.384 4.170 0.001 0.000 0.290 734 I C -0.285 175.719 176.117 -0.188 0.000 1.069 734 I CA 0.201 61.315 61.300 -0.310 0.000 1.237 734 I CB 0.648 38.525 38.000 -0.206 0.000 1.418 734 I HN 0.489 nan 8.210 nan 0.000 0.481 735 L N 7.171 128.290 121.223 -0.174 0.000 2.265 735 L HA 0.560 4.901 4.340 0.001 0.000 0.288 735 L C 0.072 176.900 176.870 -0.069 0.000 1.058 735 L CA -0.546 54.234 54.840 -0.099 0.000 0.809 735 L CB 0.286 42.298 42.059 -0.078 0.000 1.179 735 L HN 0.410 nan 8.230 nan 0.000 0.429 736 R N 3.374 123.850 120.500 -0.040 0.000 2.621 736 R HA 0.547 4.888 4.340 0.001 0.000 0.284 736 R C -0.848 175.456 176.300 0.006 0.000 0.998 736 R CA -1.103 54.984 56.100 -0.022 0.000 0.895 736 R CB 1.963 32.246 30.300 -0.028 0.000 1.195 736 R HN 0.322 nan 8.270 nan 0.000 0.450 737 L N 1.244 122.483 121.223 0.026 0.000 2.476 737 L HA 0.220 4.560 4.340 0.001 0.000 0.255 737 L C 1.812 178.697 176.870 0.025 0.000 1.218 737 L CA 0.608 55.476 54.840 0.046 0.000 0.819 737 L CB 0.331 42.437 42.059 0.078 0.000 1.119 737 L HN 0.885 nan 8.230 nan 0.000 0.485 738 A N 0.504 123.339 122.820 0.025 0.000 1.978 738 A HA -0.194 4.127 4.320 0.001 0.000 0.220 738 A C 1.508 179.099 177.584 0.012 0.000 1.170 738 A CA 1.745 53.790 52.037 0.014 0.000 0.636 738 A CB -0.826 18.182 19.000 0.013 0.000 0.810 738 A HN 0.903 nan 8.150 nan 0.000 0.448 739 D N -2.630 117.781 120.400 0.018 0.000 2.340 739 D HA 0.275 4.916 4.640 0.001 0.000 0.220 739 D C 1.176 177.482 176.300 0.009 0.000 1.039 739 D CA 1.037 55.045 54.000 0.014 0.000 0.866 739 D CB -0.439 40.373 40.800 0.019 0.000 0.913 739 D HN 0.824 nan 8.370 nan 0.000 0.523 740 G N 0.048 108.852 108.800 0.008 0.000 2.176 740 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 740 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 740 G C 0.450 175.347 174.900 -0.005 0.000 0.986 740 G CA 0.316 45.416 45.100 -0.001 0.000 0.643 740 G HN 0.762 nan 8.290 nan 0.000 0.522 741 S N -0.471 115.231 115.700 0.004 0.000 2.634 741 S HA 0.670 5.141 4.470 0.001 0.000 0.261 741 S C 0.019 174.606 174.600 -0.022 0.000 1.271 741 S CA -0.128 58.069 58.200 -0.006 0.000 0.985 741 S CB 1.248 64.454 63.200 0.011 0.000 0.968 741 S HN 0.534 nan 8.310 nan 0.000 0.568 742 Q N 0.678 120.444 119.800 -0.057 0.000 2.312 742 Q HA 0.483 4.824 4.340 0.001 0.000 0.263 742 Q C -2.700 173.180 176.000 -0.200 0.000 0.995 742 Q CA -2.187 53.557 55.803 -0.098 0.000 0.853 742 Q CB 1.238 29.916 28.738 -0.100 0.000 1.300 742 Q HN 0.453 nan 8.270 nan 0.000 0.448 743 P HA 0.074 nan 4.420 nan 0.000 0.269 743 P C -2.488 174.490 177.300 -0.537 0.000 1.209 743 P CA -0.930 61.833 63.100 -0.563 0.000 0.776 743 P CB -0.119 31.450 31.700 -0.219 0.000 0.876 744 P HA 0.146 nan 4.420 nan 0.000 0.274 744 P C -0.447 176.720 177.300 -0.222 0.000 1.231 744 P CA -0.463 62.358 63.100 -0.465 0.000 0.790 744 P CB 0.275 31.605 31.700 -0.617 0.000 0.951 745 F N 1.741 121.582 119.950 -0.182 0.000 2.623 745 F HA 0.263 4.791 4.527 0.001 0.000 0.383 745 F C 1.404 177.162 175.800 -0.070 0.000 1.077 745 F CA 1.637 59.580 58.000 -0.094 0.000 1.268 745 F CB -0.152 38.814 39.000 -0.057 0.000 1.053 745 F HN 0.680 nan 8.300 nan 0.000 0.571 746 G N 3.244 111.605 108.800 -0.732 0.000 2.213 746 G HA2 -0.156 3.804 3.960 0.001 0.000 0.236 746 G HA3 -0.156 3.804 3.960 0.001 0.000 0.236 746 G C 0.261 175.017 174.900 -0.240 0.000 0.991 746 G CA -0.112 44.579 45.100 -0.681 0.000 0.629 746 G HN 1.397 nan 8.290 nan 0.000 0.517 747 A N 0.265 123.007 122.820 -0.130 0.000 2.466 747 A HA 0.684 5.005 4.320 0.001 0.000 0.238 747 A C 0.908 178.524 177.584 0.054 0.000 1.074 747 A CA 1.212 53.283 52.037 0.057 0.000 0.774 747 A CB 0.391 19.463 19.000 0.120 0.000 1.015 747 A HN 2.031 nan 8.150 nan 0.000 0.498 748 S N 0.126 115.883 115.700 0.095 0.000 2.532 748 S HA 0.661 5.131 4.470 0.001 0.000 0.301 748 S C -0.770 173.875 174.600 0.074 0.000 1.083 748 S CA -0.674 57.565 58.200 0.065 0.000 1.025 748 S CB 1.501 64.728 63.200 0.044 0.000 1.056 748 S HN 0.852 nan 8.310 nan 0.000 0.494 749 V N 3.036 122.985 119.914 0.058 0.000 2.384 749 V HA 0.649 4.770 4.120 0.001 0.000 0.287 749 V C 0.305 176.422 176.094 0.038 0.000 1.020 749 V CA -0.444 61.886 62.300 0.049 0.000 0.850 749 V CB 1.065 32.913 31.823 0.043 0.000 0.987 749 V HN 1.133 nan 8.190 nan 0.000 0.436 750 T N 0.933 115.503 114.554 0.028 0.000 2.885 750 T HA 0.660 5.011 4.350 0.001 0.000 0.285 750 T C 0.146 174.855 174.700 0.015 0.000 1.019 750 T CA -0.466 61.646 62.100 0.020 0.000 1.010 750 T CB 1.778 70.654 68.868 0.013 0.000 1.022 750 T HN 0.754 nan 8.240 nan 0.000 0.466 751 S N 1.343 117.052 115.700 0.015 0.000 2.634 751 S HA 0.223 4.694 4.470 0.001 0.000 0.261 751 S C 1.074 175.678 174.600 0.007 0.000 1.271 751 S CA -0.649 57.558 58.200 0.012 0.000 0.985 751 S CB 0.266 63.474 63.200 0.015 0.000 0.968 751 S HN 0.797 nan 8.310 nan 0.000 0.568 752 E N 0.553 120.756 120.200 0.005 0.000 2.160 752 E HA -0.128 4.223 4.350 0.001 0.000 0.195 752 E C 1.420 178.021 176.600 0.001 0.000 0.991 752 E CA 1.009 57.410 56.400 0.001 0.000 0.810 752 E CB -0.166 29.535 29.700 0.001 0.000 0.742 752 E HN 0.589 nan 8.360 nan 0.000 0.466 753 K N -0.425 119.978 120.400 0.004 0.000 2.444 753 K HA 0.059 4.380 4.320 0.001 0.000 0.193 753 K C 0.931 177.533 176.600 0.003 0.000 1.024 753 K CA 0.490 56.779 56.287 0.003 0.000 1.077 753 K CB 0.692 33.196 32.500 0.005 0.000 0.833 753 K HN 0.235 nan 8.250 nan 0.000 0.517 754 G N 1.713 110.515 108.800 0.003 0.000 2.159 754 G HA2 -0.287 3.674 3.960 0.001 0.000 0.256 754 G HA3 -0.287 3.674 3.960 0.001 0.000 0.256 754 G C 0.083 174.987 174.900 0.007 0.000 0.977 754 G CA 0.310 45.412 45.100 0.003 0.000 0.652 754 G HN 0.254 nan 8.290 nan 0.000 0.531 755 R N 0.592 121.098 120.500 0.011 0.000 2.390 755 R HA 0.532 4.873 4.340 0.001 0.000 0.291 755 R C 0.434 176.746 176.300 0.020 0.000 1.070 755 R CA 0.277 56.386 56.100 0.015 0.000 1.014 755 R CB 0.884 31.193 30.300 0.016 0.000 1.007 755 R HN 0.568 nan 8.270 nan 0.000 0.466 756 E N 3.264 123.477 120.200 0.023 0.000 2.299 756 E HA 0.046 4.397 4.350 0.001 0.000 0.272 756 E C 0.428 177.051 176.600 0.038 0.000 1.043 756 E CA -0.005 56.413 56.400 0.030 0.000 0.895 756 E CB 0.508 30.225 29.700 0.029 0.000 1.011 756 E HN 0.710 nan 8.360 nan 0.000 0.432 757 L N 3.630 124.880 121.223 0.045 0.000 2.590 757 L HA 0.389 4.730 4.340 0.001 0.000 0.227 757 L C 0.966 177.883 176.870 0.079 0.000 1.099 757 L CA 0.255 55.128 54.840 0.056 0.000 0.872 757 L CB 0.326 42.416 42.059 0.051 0.000 1.088 757 L HN 0.668 nan 8.230 nan 0.000 0.479 758 G N -0.359 108.489 108.800 0.080 0.000 2.325 758 G HA2 0.380 4.341 3.960 0.001 0.000 0.297 758 G HA3 0.380 4.341 3.960 0.001 0.000 0.297 758 G C -1.549 173.408 174.900 0.096 0.000 1.448 758 G CA -0.738 44.428 45.100 0.110 0.000 0.838 758 G HN -0.258 nan 8.290 nan 0.000 0.579 759 M N 0.397 120.070 119.600 0.122 0.000 2.598 759 M HA 0.520 5.000 4.480 0.001 0.000 0.317 759 M C 0.024 176.395 176.300 0.119 0.000 1.179 759 M CA -1.027 54.331 55.300 0.098 0.000 0.936 759 M CB 1.638 34.292 32.600 0.090 0.000 1.713 759 M HN 0.298 nan 8.290 nan 0.000 0.460 760 V N 2.175 122.134 119.914 0.074 0.000 2.461 760 V HA 0.492 4.613 4.120 0.001 0.000 0.275 760 V C 0.818 177.027 176.094 0.192 0.000 1.047 760 V CA -0.439 61.905 62.300 0.072 0.000 0.955 760 V CB 0.518 32.344 31.823 0.004 0.000 0.988 760 V HN 1.045 nan 8.190 nan 0.000 0.471 761 A N 4.156 127.106 122.820 0.217 0.000 2.768 761 A HA 0.384 4.705 4.320 0.001 0.000 0.239 761 A C 0.303 178.008 177.584 0.201 0.000 1.794 761 A CA -0.143 52.078 52.037 0.307 0.000 0.853 761 A CB -0.023 19.117 19.000 0.234 0.000 1.725 761 A HN 0.765 nan 8.150 nan 0.000 0.648 762 D N -1.632 118.804 120.400 0.061 0.000 2.354 762 D HA 0.322 4.963 4.640 0.001 0.000 0.247 762 D C -0.131 176.158 176.300 -0.018 0.000 1.138 762 D CA 0.679 54.678 54.000 -0.001 0.000 0.958 762 D CB 0.383 41.141 40.800 -0.069 0.000 1.144 762 D HN 0.555 nan 8.370 nan 0.000 0.458 763 E N -0.184 119.994 120.200 -0.037 0.000 2.971 763 E HA -0.219 4.132 4.350 0.001 0.000 0.278 763 E C 0.724 177.275 176.600 -0.082 0.000 1.009 763 E CA 0.499 56.867 56.400 -0.053 0.000 0.862 763 E CB -1.760 27.916 29.700 -0.040 0.000 1.436 763 E HN 0.817 nan 8.360 nan 0.000 0.434 764 G N 0.114 108.862 108.800 -0.088 0.000 2.225 764 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 764 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 764 G C 0.189 174.982 174.900 -0.179 0.000 1.024 764 G CA 0.829 45.858 45.100 -0.117 0.000 0.784 764 G HN 0.294 nan 8.290 nan 0.000 0.507 765 L N -0.229 120.875 121.223 -0.198 0.000 2.325 765 L HA 0.765 5.106 4.340 0.001 0.000 0.279 765 L C 0.495 177.151 176.870 -0.357 0.000 1.054 765 L CA -0.251 54.347 54.840 -0.403 0.000 0.804 765 L CB 1.889 43.747 42.059 -0.335 0.000 1.200 765 L HN 0.393 nan 8.230 nan 0.000 0.436 766 A N 2.896 125.376 122.820 -0.567 0.000 2.459 766 A HA 0.482 4.802 4.320 0.001 0.000 0.296 766 A C -1.549 175.899 177.584 -0.226 0.000 1.039 766 A CA -0.563 51.328 52.037 -0.242 0.000 0.698 766 A CB 0.980 19.922 19.000 -0.097 0.000 1.261 766 A HN 0.652 nan 8.150 nan 0.000 0.405 767 W N 3.370 124.784 121.300 0.191 0.000 2.345 767 W HA 0.466 5.126 4.660 0.001 0.000 0.308 767 W C -0.742 175.848 176.519 0.118 0.000 1.273 767 W CA 0.010 57.500 57.345 0.241 0.000 1.243 767 W CB 0.924 30.516 29.460 0.220 0.000 1.260 767 W HN 0.472 nan 8.180 nan 0.000 0.509 768 L N 3.713 125.097 121.223 0.268 0.000 2.334 768 L HA 0.511 4.852 4.340 0.001 0.000 0.273 768 L C 0.406 177.372 176.870 0.160 0.000 1.013 768 L CA -0.620 54.320 54.840 0.167 0.000 0.816 768 L CB 1.791 43.904 42.059 0.090 0.000 1.278 768 L HN 0.281 nan 8.230 nan 0.000 0.431 769 S N -0.614 115.157 115.700 0.119 0.000 2.595 769 S HA 0.745 5.215 4.470 0.001 0.000 0.281 769 S C 0.352 174.991 174.600 0.065 0.000 1.117 769 S CA -0.135 58.120 58.200 0.093 0.000 0.873 769 S CB 1.862 65.114 63.200 0.085 0.000 1.108 769 S HN 1.134 nan 8.310 nan 0.000 0.477 770 G N 0.220 109.052 108.800 0.053 0.000 2.221 770 G HA2 -0.192 3.768 3.960 0.001 0.000 0.265 770 G HA3 -0.192 3.768 3.960 0.001 0.000 0.265 770 G C -0.073 174.849 174.900 0.037 0.000 1.041 770 G CA 0.047 45.171 45.100 0.040 0.000 0.807 770 G HN 1.264 nan 8.290 nan 0.000 0.502 771 V N 0.821 120.760 119.914 0.041 0.000 2.530 771 V HA 0.459 4.579 4.120 0.001 0.000 0.282 771 V C 0.952 177.063 176.094 0.028 0.000 1.048 771 V CA 0.345 62.666 62.300 0.035 0.000 0.997 771 V CB 1.463 33.309 31.823 0.038 0.000 0.987 771 V HN 0.343 nan 8.190 nan 0.000 0.477 772 T N 7.911 122.478 114.554 0.022 0.000 2.733 772 T HA 0.319 4.669 4.350 0.001 0.000 0.294 772 T C -2.444 172.266 174.700 0.015 0.000 0.956 772 T CA -1.110 61.001 62.100 0.018 0.000 0.987 772 T CB 1.167 70.044 68.868 0.014 0.000 0.920 772 T HN 0.457 nan 8.240 nan 0.000 0.470 773 P HA 0.189 nan 4.420 nan 0.000 0.265 773 P C 1.155 178.461 177.300 0.010 0.000 1.187 773 P CA 0.857 63.965 63.100 0.013 0.000 0.766 773 P CB 0.323 32.032 31.700 0.014 0.000 0.820 774 G N 1.210 110.014 108.800 0.008 0.000 2.225 774 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 774 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 774 G C 0.191 175.094 174.900 0.005 0.000 0.988 774 G CA 0.427 45.531 45.100 0.006 0.000 0.625 774 G HN 0.721 nan 8.290 nan 0.000 0.527 775 E N 0.495 120.699 120.200 0.006 0.000 2.314 775 E HA 0.630 4.981 4.350 0.001 0.000 0.262 775 E C -0.432 176.170 176.600 0.003 0.000 1.093 775 E CA -0.172 56.231 56.400 0.005 0.000 0.908 775 E CB 0.819 30.523 29.700 0.007 0.000 1.091 775 E HN 0.069 nan 8.360 nan 0.000 0.425 776 T N 2.181 116.736 114.554 0.002 0.000 2.799 776 T HA 0.366 4.716 4.350 0.001 0.000 0.286 776 T C -0.130 174.571 174.700 0.001 0.000 0.973 776 T CA -0.608 61.492 62.100 -0.000 0.000 1.035 776 T CB 0.325 69.191 68.868 -0.003 0.000 0.932 776 T HN 0.310 nan 8.240 nan 0.000 0.469 777 L N 2.173 123.397 121.223 0.002 0.000 2.334 777 L HA 0.559 4.900 4.340 0.001 0.000 0.275 777 L C 0.355 177.227 176.870 0.003 0.000 1.036 777 L CA -0.835 54.008 54.840 0.006 0.000 0.807 777 L CB 1.611 43.676 42.059 0.010 0.000 1.231 777 L HN 0.549 nan 8.230 nan 0.000 0.438 778 S N 1.224 116.925 115.700 0.003 0.000 2.451 778 S HA 0.508 4.979 4.470 0.001 0.000 0.301 778 S C -0.314 174.295 174.600 0.015 0.000 1.116 778 S CA -0.598 57.600 58.200 -0.004 0.000 1.093 778 S CB 1.868 65.057 63.200 -0.018 0.000 1.017 778 S HN 0.272 nan 8.310 nan 0.000 0.482 779 V N 4.320 124.249 119.914 0.026 0.000 2.370 779 V HA 0.380 4.500 4.120 0.001 0.000 0.279 779 V C -0.491 175.635 176.094 0.053 0.000 1.029 779 V CA -0.826 61.531 62.300 0.094 0.000 0.870 779 V CB 0.787 32.723 31.823 0.188 0.000 0.984 779 V HN 0.844 nan 8.190 nan 0.000 0.451 780 N N 4.605 123.361 118.700 0.093 0.000 2.321 780 N HA 0.829 5.569 4.740 0.001 0.000 0.299 780 N C -1.079 174.548 175.510 0.194 0.000 1.048 780 N CA -0.750 52.305 53.050 0.008 0.000 0.836 780 N CB 1.903 40.385 38.487 -0.009 0.000 1.269 780 N HN 0.783 nan 8.380 nan 0.000 0.486 781 W N -0.476 120.806 121.300 -0.030 0.000 3.137 781 W HA 0.526 5.186 4.660 0.001 0.000 0.324 781 W C -1.317 175.185 176.519 -0.030 0.000 1.253 781 W CA -0.785 56.537 57.345 -0.037 0.000 1.183 781 W CB 0.618 30.053 29.460 -0.042 0.000 1.424 781 W HN 0.360 nan 8.180 nan 0.000 0.566 782 D N 1.494 122.019 120.400 0.209 0.000 2.772 782 D HA -0.071 4.570 4.640 0.001 0.000 0.233 782 D C 1.285 177.582 176.300 -0.005 0.000 1.143 782 D CA 2.825 56.883 54.000 0.097 0.000 0.700 782 D CB -1.353 39.525 40.800 0.130 0.000 1.076 782 D HN 1.817 nan 8.370 nan 0.000 0.430 783 G N -1.356 107.438 108.800 -0.010 0.000 2.147 783 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 783 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 783 G C 0.101 174.960 174.900 -0.068 0.000 1.005 783 G CA 1.267 46.348 45.100 -0.031 0.000 0.713 783 G HN 1.234 nan 8.290 nan 0.000 0.515 784 K N -1.450 118.878 120.400 -0.120 0.000 2.575 784 K HA 0.731 5.052 4.320 0.001 0.000 0.279 784 K C -0.090 176.377 176.600 -0.221 0.000 0.969 784 K CA -0.672 55.521 56.287 -0.155 0.000 0.868 784 K CB 0.825 33.226 32.500 -0.166 0.000 1.457 784 K HN 0.778 nan 8.250 nan 0.000 0.426 785 I N 2.902 123.364 120.570 -0.181 0.000 2.581 785 I HA 0.036 4.207 4.170 0.001 0.000 0.285 785 I C 1.348 177.284 176.117 -0.301 0.000 1.129 785 I CA -0.136 61.047 61.300 -0.196 0.000 1.397 785 I CB 0.720 38.647 38.000 -0.121 0.000 1.399 785 I HN 0.624 nan 8.210 nan 0.000 0.537 786 Q N 5.276 124.798 119.800 -0.463 0.000 2.349 786 Q HA 0.118 4.459 4.340 0.001 0.000 0.209 786 Q C 0.358 176.166 176.000 -0.319 0.000 0.920 786 Q CA 0.568 55.993 55.803 -0.629 0.000 0.901 786 Q CB 0.711 28.483 28.738 -1.609 0.000 1.021 786 Q HN 0.903 nan 8.270 nan 0.000 0.519 787 c N -1.506 116.979 118.600 -0.190 0.000 3.292 787 c HA 0.678 5.249 4.570 0.001 0.000 0.338 787 c C -1.345 172.728 174.090 -0.029 0.000 1.323 787 c CA -1.114 55.176 56.329 -0.065 0.000 1.232 787 c CB 1.500 44.016 42.510 0.010 0.000 1.517 787 c HN 0.223 nan 8.230 nan 0.000 0.470 788 Q N 0.597 120.388 119.800 -0.014 0.000 2.413 788 Q HA 0.790 5.131 4.340 0.001 0.000 0.276 788 Q C -0.773 175.228 176.000 0.002 0.000 1.099 788 Q CA -0.786 55.013 55.803 -0.007 0.000 0.814 788 Q CB 2.701 31.430 28.738 -0.015 0.000 1.379 788 Q HN 1.243 nan 8.270 nan 0.000 0.436 789 V N -0.784 119.131 119.914 0.002 0.000 2.823 789 V HA 0.611 4.732 4.120 0.001 0.000 0.312 789 V C -1.233 174.860 176.094 -0.002 0.000 1.072 789 V CA -0.849 61.452 62.300 0.000 0.000 0.937 789 V CB 2.145 33.968 31.823 -0.001 0.000 1.013 789 V HN 0.695 nan 8.190 nan 0.000 0.430 790 N N 2.883 121.582 118.700 -0.003 0.000 2.457 790 N HA 0.433 5.173 4.740 0.001 0.000 0.250 790 N C -0.545 174.964 175.510 -0.002 0.000 0.982 790 N CA -0.226 52.823 53.050 -0.002 0.000 0.941 790 N CB 1.723 40.208 38.487 -0.002 0.000 1.120 790 N HN 0.674 nan 8.380 nan 0.000 0.505 791 V N 4.692 124.606 119.914 0.000 0.000 2.470 791 V HA 0.157 4.277 4.120 0.001 0.000 0.276 791 V C -1.799 174.297 176.094 0.003 0.000 1.040 791 V CA -1.309 60.992 62.300 0.002 0.000 1.008 791 V CB 0.582 32.408 31.823 0.006 0.000 0.990 791 V HN 0.452 nan 8.190 nan 0.000 0.477 792 P HA 0.025 nan 4.420 nan 0.000 0.266 792 P C 0.868 178.172 177.300 0.007 0.000 1.193 792 P CA 0.049 63.151 63.100 0.004 0.000 0.770 792 P CB 0.557 32.259 31.700 0.004 0.000 0.836 793 E N 0.934 121.138 120.200 0.006 0.000 2.265 793 E HA -0.111 4.240 4.350 0.001 0.000 0.196 793 E C 1.245 177.850 176.600 0.009 0.000 0.996 793 E CA 1.662 58.066 56.400 0.007 0.000 0.832 793 E CB -0.549 29.155 29.700 0.006 0.000 0.756 793 E HN 0.595 nan 8.360 nan 0.000 0.491 794 T N -1.804 112.756 114.554 0.009 0.000 3.122 794 T HA 0.416 4.767 4.350 0.001 0.000 0.250 794 T C 0.770 175.478 174.700 0.013 0.000 1.067 794 T CA 0.052 62.158 62.100 0.010 0.000 0.966 794 T CB 0.202 69.075 68.868 0.009 0.000 1.002 794 T HN 0.070 nan 8.240 nan 0.000 0.542 795 A N 2.432 125.261 122.820 0.014 0.000 2.520 795 A HA 0.586 4.906 4.320 0.001 0.000 0.245 795 A C 0.469 178.067 177.584 0.023 0.000 1.072 795 A CA -0.666 51.383 52.037 0.019 0.000 0.761 795 A CB -0.440 18.571 19.000 0.019 0.000 1.004 795 A HN 0.826 nan 8.150 nan 0.000 0.499 796 I N -0.403 120.184 120.570 0.027 0.000 3.067 796 I HA 0.652 4.823 4.170 0.001 0.000 0.312 796 I C 0.218 176.359 176.117 0.039 0.000 1.073 796 I CA -0.845 60.472 61.300 0.030 0.000 1.016 796 I CB 1.856 39.871 38.000 0.026 0.000 1.227 796 I HN 0.435 nan 8.210 nan 0.000 0.456 797 S N 1.641 117.365 115.700 0.040 0.000 2.549 797 S HA 0.059 4.530 4.470 0.001 0.000 0.286 797 S C 0.191 174.827 174.600 0.060 0.000 1.314 797 S CA 0.609 58.840 58.200 0.051 0.000 1.062 797 S CB -0.354 62.873 63.200 0.044 0.000 0.865 797 S HN 0.888 nan 8.310 nan 0.000 0.498 798 D N 0.968 121.418 120.400 0.082 0.000 3.059 798 D HA -0.166 4.475 4.640 0.001 0.000 0.220 798 D C 0.048 176.402 176.300 0.090 0.000 1.169 798 D CA 1.100 55.158 54.000 0.096 0.000 0.902 798 D CB -1.071 39.774 40.800 0.074 0.000 1.116 798 D HN 0.778 nan 8.370 nan 0.000 0.417 799 Q N 0.431 120.280 119.800 0.081 0.000 2.293 799 Q HA 0.219 4.560 4.340 0.001 0.000 0.251 799 Q C 0.022 176.079 176.000 0.096 0.000 0.930 799 Q CA -0.221 55.625 55.803 0.071 0.000 0.893 799 Q CB 0.863 29.631 28.738 0.050 0.000 1.215 799 Q HN 0.262 nan 8.270 nan 0.000 0.425 800 Q N 4.008 123.866 119.800 0.096 0.000 2.257 800 Q HA 0.510 4.851 4.340 0.001 0.000 0.255 800 Q C -1.623 174.404 176.000 0.044 0.000 0.920 800 Q CA -0.411 55.461 55.803 0.115 0.000 0.927 800 Q CB 0.817 29.657 28.738 0.170 0.000 1.229 800 Q HN 0.669 nan 8.270 nan 0.000 0.433 801 L N 3.896 125.116 121.223 -0.003 0.000 2.431 801 L HA 0.392 4.733 4.340 0.001 0.000 0.266 801 L C -0.970 175.861 176.870 -0.064 0.000 0.978 801 L CA -1.169 53.656 54.840 -0.025 0.000 0.822 801 L CB 2.003 44.052 42.059 -0.018 0.000 1.310 801 L HN 0.644 nan 8.230 nan 0.000 0.409 802 L N 4.134 125.329 121.223 -0.048 0.000 2.418 802 L HA 0.268 4.609 4.340 0.001 0.000 0.274 802 L C -0.900 175.940 176.870 -0.049 0.000 1.135 802 L CA 0.683 55.489 54.840 -0.057 0.000 0.870 802 L CB 0.135 42.172 42.059 -0.037 0.000 1.154 802 L HN 0.426 nan 8.230 nan 0.000 0.462 803 L N 8.170 129.356 121.223 -0.061 0.000 2.356 803 L HA 0.423 4.764 4.340 0.001 0.000 0.264 803 L C -2.168 174.684 176.870 -0.030 0.000 1.029 803 L CA -1.884 52.931 54.840 -0.043 0.000 0.897 803 L CB 1.083 43.112 42.059 -0.050 0.000 1.256 803 L HN 0.505 nan 8.230 nan 0.000 0.444 804 P HA -0.055 nan 4.420 nan 0.000 0.263 804 P C -0.480 176.820 177.300 0.001 0.000 1.195 804 P CA -0.051 63.044 63.100 -0.008 0.000 0.762 804 P CB 0.473 32.169 31.700 -0.006 0.000 0.799 805 c N 4.749 123.358 118.600 0.014 0.000 2.251 805 c HA 0.426 4.997 4.570 0.001 0.000 0.323 805 c C 0.384 174.492 174.090 0.030 0.000 1.241 805 c CA -0.007 56.339 56.329 0.030 0.000 1.601 805 c CB -1.004 41.544 42.510 0.063 0.000 2.251 805 c HN 0.651 nan 8.230 nan 0.000 0.488 806 T N 5.206 119.769 114.554 0.014 0.000 2.744 806 T HA 0.495 4.846 4.350 0.001 0.000 0.291 806 T C -2.417 172.282 174.700 -0.003 0.000 0.957 806 T CA -1.530 60.574 62.100 0.007 0.000 1.002 806 T CB 1.170 70.038 68.868 0.000 0.000 0.919 806 T HN 0.436 nan 8.240 nan 0.000 0.468 807 P HA 0.000 nan 4.420 nan 0.000 0.216 807 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 807 P CB 0.000 31.692 31.700 -0.014 0.000 0.726