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 1f2u_1_B DATA FIRST_RESID 738 DATA SEQUENCE ALAREAALSK IGELASEIFA EFTEGKYSEV VVRAEENKVR LFVVWEGKER DATA SEQUENCE PLTFLSGGER IALGLAFRLA MSLYLAGEIS LLILDEPTPY LDEERRRKLI DATA SEQUENCE TIMERYLKKI PQVILVSHDE ELKDAADHVI RISLENGSSK VEVVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 738 A HA 0.000 nan 4.320 nan 0.000 0.244 738 A C 0.000 177.589 177.584 0.009 0.000 1.274 738 A CA 0.000 52.041 52.037 0.007 0.000 0.836 738 A CB 0.000 19.003 19.000 0.005 0.000 0.831 739 L N 0.558 121.788 121.223 0.011 0.000 2.341 739 L HA 0.100 4.442 4.340 0.005 0.000 0.214 739 L C 2.730 179.612 176.870 0.019 0.000 1.115 739 L CA 1.041 55.889 54.840 0.013 0.000 0.820 739 L CB -0.207 41.860 42.059 0.014 0.000 0.944 739 L HN 0.524 nan 8.230 nan 0.000 0.452 740 A N 0.229 123.063 122.820 0.022 0.000 2.014 740 A HA -0.189 4.134 4.320 0.005 0.000 0.218 740 A C 2.329 179.933 177.584 0.033 0.000 1.163 740 A CA 1.213 53.270 52.037 0.033 0.000 0.652 740 A CB -0.308 18.714 19.000 0.037 0.000 0.808 740 A HN 0.258 nan 8.150 nan 0.000 0.449 741 R N 0.203 120.715 120.500 0.020 0.000 2.153 741 R HA -0.011 4.332 4.340 0.005 0.000 0.218 741 R C 1.904 178.201 176.300 -0.006 0.000 1.072 741 R CA 1.517 57.622 56.100 0.008 0.000 0.990 741 R CB -0.352 29.950 30.300 0.002 0.000 0.889 741 R HN 0.672 nan 8.270 nan 0.000 0.452 742 E N -0.600 119.601 120.200 0.002 0.000 2.106 742 E HA -0.135 4.218 4.350 0.005 0.000 0.192 742 E C 1.552 178.151 176.600 -0.002 0.000 0.984 742 E CA 1.023 57.423 56.400 0.000 0.000 0.806 742 E CB -0.028 29.677 29.700 0.007 0.000 0.750 742 E HN 0.437 nan 8.360 nan 0.000 0.458 743 A N 1.247 124.073 122.820 0.010 0.000 1.872 743 A HA -0.019 4.304 4.320 0.005 0.000 0.214 743 A C 2.361 179.938 177.584 -0.011 0.000 1.187 743 A CA 1.537 53.586 52.037 0.021 0.000 0.614 743 A CB -0.672 18.358 19.000 0.051 0.000 0.826 743 A HN 0.377 nan 8.150 nan 0.000 0.442 744 A N 0.154 122.954 122.820 -0.033 0.000 1.835 744 A HA -0.090 4.233 4.320 0.005 0.000 0.215 744 A C 2.176 179.557 177.584 -0.337 0.000 1.199 744 A CA 1.586 53.490 52.037 -0.223 0.000 0.615 744 A CB -0.886 18.047 19.000 -0.111 0.000 0.838 744 A HN 0.465 nan 8.150 nan 0.000 0.444 745 L N -0.453 120.673 121.223 -0.162 0.000 1.997 745 L HA -0.249 4.094 4.340 0.005 0.000 0.216 745 L C 2.937 179.771 176.870 -0.060 0.000 1.074 745 L CA 1.859 56.642 54.840 -0.094 0.000 0.763 745 L CB -0.749 41.289 42.059 -0.036 0.000 0.890 745 L HN 0.545 nan 8.230 nan 0.000 0.434 746 S N -0.146 115.529 115.700 -0.042 0.000 2.374 746 S HA -0.264 4.209 4.470 0.005 0.000 0.227 746 S C 2.043 176.626 174.600 -0.029 0.000 1.037 746 S CA 2.000 60.193 58.200 -0.012 0.000 1.024 746 S CB -0.107 63.093 63.200 0.001 0.000 0.861 746 S HN 0.253 nan 8.310 nan 0.000 0.456 747 K N 1.278 121.632 120.400 -0.076 0.000 2.025 747 K HA 0.121 4.444 4.320 0.005 0.000 0.207 747 K C 1.849 178.397 176.600 -0.086 0.000 1.049 747 K CA 1.668 57.921 56.287 -0.057 0.000 0.933 747 K CB -0.784 31.699 32.500 -0.029 0.000 0.714 747 K HN 0.537 nan 8.250 nan 0.000 0.438 748 I N 0.102 120.557 120.570 -0.192 0.000 2.361 748 I HA -0.160 4.012 4.170 0.005 0.000 0.251 748 I C 2.203 178.256 176.117 -0.106 0.000 1.133 748 I CA 1.345 62.571 61.300 -0.123 0.000 1.413 748 I CB -0.483 37.457 38.000 -0.100 0.000 1.073 748 I HN 0.376 nan 8.210 nan 0.000 0.424 749 G N 0.251 109.024 108.800 -0.044 0.000 2.408 749 G HA2 -0.181 3.782 3.960 0.005 0.000 0.217 749 G HA3 -0.181 3.782 3.960 0.005 0.000 0.217 749 G C 1.510 176.352 174.900 -0.096 0.000 1.150 749 G CA 0.358 45.416 45.100 -0.069 0.000 0.776 749 G HN 0.403 nan 8.290 nan 0.000 0.542 750 E N 0.008 120.183 120.200 -0.041 0.000 2.106 750 E HA -0.016 4.336 4.350 0.005 0.000 0.192 750 E C 2.510 179.092 176.600 -0.029 0.000 0.984 750 E CA 0.363 56.754 56.400 -0.014 0.000 0.806 750 E CB -0.127 29.582 29.700 0.015 0.000 0.750 750 E HN 0.377 nan 8.360 nan 0.000 0.458 751 L N 0.575 121.768 121.223 -0.051 0.000 2.027 751 L HA -0.140 4.202 4.340 0.005 0.000 0.206 751 L C 2.594 179.371 176.870 -0.154 0.000 1.074 751 L CA 1.005 55.813 54.840 -0.053 0.000 0.745 751 L CB -0.386 41.662 42.059 -0.019 0.000 0.898 751 L HN 0.126 nan 8.230 nan 0.000 0.433 752 A N -0.660 121.980 122.820 -0.300 0.000 1.902 752 A HA -0.204 4.119 4.320 0.005 0.000 0.217 752 A C 2.472 179.924 177.584 -0.221 0.000 1.181 752 A CA 2.054 53.816 52.037 -0.458 0.000 0.623 752 A CB -0.670 17.636 19.000 -1.156 0.000 0.818 752 A HN 0.396 nan 8.150 nan 0.000 0.443 753 S N -0.567 115.053 115.700 -0.133 0.000 2.374 753 S HA -0.232 4.241 4.470 0.005 0.000 0.227 753 S C 1.938 176.581 174.600 0.070 0.000 1.037 753 S CA 1.624 59.840 58.200 0.027 0.000 1.024 753 S CB -0.302 62.920 63.200 0.037 0.000 0.861 753 S HN 0.776 nan 8.310 nan 0.000 0.456 754 E N 0.880 121.094 120.200 0.022 0.000 2.028 754 E HA -0.121 4.232 4.350 0.005 0.000 0.191 754 E C 1.982 178.596 176.600 0.024 0.000 0.988 754 E CA 1.135 57.563 56.400 0.048 0.000 0.799 754 E CB -0.197 29.547 29.700 0.073 0.000 0.755 754 E HN 0.504 nan 8.360 nan 0.000 0.447 755 I N 0.329 120.833 120.570 -0.110 0.000 2.226 755 I HA -0.218 3.955 4.170 0.005 0.000 0.245 755 I C 2.291 178.480 176.117 0.121 0.000 1.100 755 I CA 0.773 61.956 61.300 -0.194 0.000 1.374 755 I CB -0.290 37.477 38.000 -0.388 0.000 1.057 755 I HN 0.188 nan 8.210 nan 0.000 0.413 756 F N 1.814 121.764 119.950 0.001 0.000 2.186 756 F HA -0.124 4.406 4.527 0.004 0.000 0.299 756 F C 2.441 178.333 175.800 0.152 0.000 1.090 756 F CA 1.026 59.083 58.000 0.095 0.000 1.307 756 F CB -0.433 38.571 39.000 0.006 0.000 1.019 756 F HN -0.009 nan 8.300 nan 0.000 0.489 757 A N -0.298 122.575 122.820 0.089 0.000 1.933 757 A HA -0.217 4.106 4.320 0.005 0.000 0.218 757 A C 2.170 179.763 177.584 0.014 0.000 1.175 757 A CA 1.785 53.826 52.037 0.007 0.000 0.628 757 A CB -0.884 18.151 19.000 0.059 0.000 0.814 757 A HN 0.507 nan 8.150 nan 0.000 0.444 758 E N -1.354 118.889 120.200 0.072 0.000 2.028 758 E HA -0.159 4.194 4.350 0.005 0.000 0.191 758 E C 1.728 178.404 176.600 0.126 0.000 0.988 758 E CA 1.130 57.582 56.400 0.087 0.000 0.799 758 E CB -0.322 29.443 29.700 0.108 0.000 0.755 758 E HN 0.437 nan 8.360 nan 0.000 0.447 759 F N 1.335 121.275 119.950 -0.017 0.000 2.120 759 F HA -0.153 4.376 4.527 0.004 0.000 0.300 759 F C 2.220 177.986 175.800 -0.056 0.000 1.095 759 F CA 1.902 59.899 58.000 -0.005 0.000 1.249 759 F CB -0.629 38.405 39.000 0.056 0.000 0.995 759 F HN 0.166 nan 8.300 nan 0.000 0.480 760 T N -2.798 111.779 114.554 0.037 0.000 3.186 760 T HA 0.119 4.471 4.350 0.005 0.000 0.257 760 T C 0.259 174.939 174.700 -0.033 0.000 1.029 760 T CA 0.065 62.125 62.100 -0.066 0.000 0.916 760 T CB -0.246 68.463 68.868 -0.265 0.000 1.041 760 T HN 0.240 nan 8.240 nan 0.000 0.562 761 E N 0.847 121.053 120.200 0.010 0.000 2.297 761 E HA -0.249 4.104 4.350 0.005 0.000 0.228 761 E C 1.191 177.771 176.600 -0.032 0.000 1.213 761 E CA 0.815 57.216 56.400 0.002 0.000 0.712 761 E CB -2.213 27.493 29.700 0.009 0.000 1.202 761 E HN 1.073 nan 8.360 nan 0.000 0.376 762 G N 0.386 109.160 108.800 -0.043 0.000 2.196 762 G HA2 -0.485 3.478 3.960 0.005 0.000 0.268 762 G HA3 -0.485 3.478 3.960 0.005 0.000 0.268 762 G C 0.943 175.779 174.900 -0.108 0.000 0.975 762 G CA 1.442 46.508 45.100 -0.056 0.000 0.648 762 G HN 0.489 nan 8.290 nan 0.000 0.538 763 K N -0.743 119.564 120.400 -0.154 0.000 2.074 763 K HA -0.083 4.240 4.320 0.005 0.000 0.209 763 K C 0.237 176.587 176.600 -0.417 0.000 1.048 763 K CA 1.276 57.396 56.287 -0.278 0.000 0.926 763 K CB -0.124 32.181 32.500 -0.327 0.000 0.713 763 K HN 0.444 nan 8.250 nan 0.000 0.444 764 Y N 0.462 120.758 120.300 -0.007 0.000 2.356 764 Y HA 0.135 4.688 4.550 0.005 0.000 0.334 764 Y C 0.983 176.899 175.900 0.026 0.000 0.958 764 Y CA -0.674 57.471 58.100 0.074 0.000 1.196 764 Y CB 1.884 40.411 38.460 0.113 0.000 1.137 764 Y HN 0.077 nan 8.280 nan 0.000 0.485 765 S N 0.520 116.307 115.700 0.144 0.000 2.522 765 S HA 0.075 4.548 4.470 0.005 0.000 0.227 765 S C 0.319 174.995 174.600 0.127 0.000 0.986 765 S CA 0.410 58.664 58.200 0.089 0.000 0.929 765 S CB 0.287 63.505 63.200 0.029 0.000 0.769 765 S HN 0.758 nan 8.310 nan 0.000 0.529 766 E N -0.622 119.696 120.200 0.196 0.000 2.388 766 E HA 0.469 4.822 4.350 0.005 0.000 0.280 766 E C -2.184 174.542 176.600 0.211 0.000 1.019 766 E CA -0.675 55.826 56.400 0.167 0.000 0.806 766 E CB 2.108 31.875 29.700 0.110 0.000 1.246 766 E HN 0.038 nan 8.360 nan 0.000 0.443 767 V N 2.968 122.972 119.914 0.151 0.000 2.417 767 V HA 0.407 4.529 4.120 0.005 0.000 0.291 767 V C -0.314 175.857 176.094 0.127 0.000 1.024 767 V CA -0.649 61.725 62.300 0.123 0.000 0.861 767 V CB 1.560 33.381 31.823 -0.004 0.000 0.985 767 V HN 0.457 nan 8.190 nan 0.000 0.436 768 V N 5.481 125.505 119.914 0.183 0.000 2.547 768 V HA 0.560 4.683 4.120 0.005 0.000 0.299 768 V C -0.265 175.974 176.094 0.242 0.000 1.040 768 V CA -0.646 61.770 62.300 0.193 0.000 0.913 768 V CB 1.948 33.884 31.823 0.187 0.000 0.992 768 V HN 0.577 nan 8.190 nan 0.000 0.449 769 V N 4.786 124.812 119.914 0.186 0.000 2.376 769 V HA 0.564 4.686 4.120 0.005 0.000 0.287 769 V C -0.098 176.071 176.094 0.124 0.000 1.015 769 V CA -0.618 61.779 62.300 0.162 0.000 0.834 769 V CB 1.368 33.279 31.823 0.147 0.000 1.001 769 V HN 0.857 nan 8.190 nan 0.000 0.428 770 R N 2.610 123.199 120.500 0.148 0.000 2.832 770 R HA 0.902 5.245 4.340 0.005 0.000 0.271 770 R C -0.484 175.857 176.300 0.068 0.000 0.996 770 R CA -0.294 55.867 56.100 0.102 0.000 0.977 770 R CB 2.121 32.490 30.300 0.114 0.000 1.168 770 R HN 0.815 nan 8.270 nan 0.000 0.482 771 A N 2.172 125.016 122.820 0.041 0.000 2.702 771 A HA 0.287 4.609 4.320 0.005 0.000 0.305 771 A C -1.201 176.393 177.584 0.018 0.000 1.213 771 A CA -0.568 51.483 52.037 0.023 0.000 0.745 771 A CB 0.660 19.667 19.000 0.011 0.000 1.161 771 A HN 0.753 nan 8.150 nan 0.000 0.445 772 E N 1.884 122.097 120.200 0.021 0.000 1.998 772 E HA 0.346 4.699 4.350 0.005 0.000 0.257 772 E C -0.965 175.640 176.600 0.008 0.000 1.038 772 E CA -0.335 56.074 56.400 0.014 0.000 0.869 772 E CB 0.261 29.972 29.700 0.019 0.000 1.135 772 E HN 0.635 nan 8.360 nan 0.000 0.430 773 E N 2.694 122.896 120.200 0.004 0.000 2.613 773 E HA -0.240 4.112 4.350 0.005 0.000 0.161 773 E C -0.332 176.266 176.600 -0.003 0.000 1.664 773 E CA 0.248 56.649 56.400 0.001 0.000 0.661 773 E CB -1.286 28.414 29.700 0.001 0.000 1.098 773 E HN 0.651 nan 8.360 nan 0.000 0.364 774 N N -1.307 117.391 118.700 -0.004 0.000 2.717 774 N HA -0.273 4.470 4.740 0.005 0.000 0.248 774 N C 0.097 175.598 175.510 -0.016 0.000 1.099 774 N CA 1.847 54.890 53.050 -0.010 0.000 0.843 774 N CB -0.425 38.056 38.487 -0.010 0.000 1.155 774 N HN 0.430 nan 8.380 nan 0.000 0.580 775 K N 1.307 121.701 120.400 -0.011 0.000 2.316 775 K HA 0.427 4.750 4.320 0.005 0.000 0.267 775 K C -0.742 175.850 176.600 -0.013 0.000 1.025 775 K CA -0.406 55.871 56.287 -0.016 0.000 0.896 775 K CB 1.118 33.614 32.500 -0.007 0.000 1.124 775 K HN -0.090 nan 8.250 nan 0.000 0.451 776 V N 6.158 126.051 119.914 -0.036 0.000 2.408 776 V HA 0.414 4.537 4.120 0.005 0.000 0.267 776 V C 0.125 176.183 176.094 -0.061 0.000 1.047 776 V CA -0.594 61.680 62.300 -0.043 0.000 0.937 776 V CB 0.760 32.534 31.823 -0.082 0.000 0.999 776 V HN 0.625 nan 8.190 nan 0.000 0.472 777 R N 4.967 125.464 120.500 -0.006 0.000 2.637 777 R HA 0.699 5.042 4.340 0.005 0.000 0.291 777 R C -0.999 175.248 176.300 -0.088 0.000 0.963 777 R CA -0.737 55.329 56.100 -0.058 0.000 0.901 777 R CB 2.131 32.504 30.300 0.122 0.000 1.160 777 R HN 0.573 nan 8.270 nan 0.000 0.457 778 L N 2.983 123.980 121.223 -0.376 0.000 2.346 778 L HA 0.615 4.958 4.340 0.005 0.000 0.276 778 L C -0.809 175.657 176.870 -0.672 0.000 1.006 778 L CA -0.653 54.009 54.840 -0.297 0.000 0.817 778 L CB 1.056 42.964 42.059 -0.252 0.000 1.272 778 L HN 0.357 nan 8.230 nan 0.000 0.421 779 F N 1.248 121.199 119.950 0.001 0.000 2.599 779 F HA 0.626 5.157 4.527 0.007 0.000 0.311 779 F C -0.184 175.626 175.800 0.018 0.000 1.076 779 F CA -1.058 56.942 58.000 -0.001 0.000 0.937 779 F CB 2.204 41.208 39.000 0.006 0.000 1.282 779 F HN 0.104 nan 8.300 nan 0.000 0.460 780 V N 0.106 120.124 119.914 0.172 0.000 2.495 780 V HA 0.741 4.863 4.120 0.005 0.000 0.298 780 V C -0.738 175.503 176.094 0.245 0.000 1.031 780 V CA -0.970 61.446 62.300 0.193 0.000 0.871 780 V CB 1.144 33.022 31.823 0.090 0.000 0.988 780 V HN 0.519 nan 8.190 nan 0.000 0.432 781 V N 5.127 125.204 119.914 0.272 0.000 2.455 781 V HA 0.332 4.455 4.120 0.005 0.000 0.273 781 V C -0.453 175.817 176.094 0.293 0.000 1.045 781 V CA 0.055 62.481 62.300 0.210 0.000 0.976 781 V CB 0.597 32.504 31.823 0.138 0.000 0.993 781 V HN 1.028 nan 8.190 nan 0.000 0.475 782 W N 4.318 125.606 121.300 -0.020 0.000 2.781 782 W HA 0.489 5.153 4.660 0.006 0.000 0.333 782 W C 0.402 176.866 176.519 -0.090 0.000 1.047 782 W CA -0.702 56.592 57.345 -0.085 0.000 1.236 782 W CB 1.131 30.447 29.460 -0.241 0.000 1.394 782 W HN 0.766 nan 8.180 nan 0.000 0.466 783 E N 4.190 123.968 120.200 -0.703 0.000 2.199 783 E HA -0.258 4.095 4.350 0.005 0.000 0.208 783 E C 1.154 177.605 176.600 -0.249 0.000 1.310 783 E CA 1.341 57.356 56.400 -0.641 0.000 0.709 783 E CB -1.197 27.894 29.700 -1.016 0.000 1.127 783 E HN 1.176 nan 8.360 nan 0.000 0.354 784 G N -0.201 108.508 108.800 -0.151 0.000 2.245 784 G HA2 -0.367 3.596 3.960 0.005 0.000 0.264 784 G HA3 -0.367 3.596 3.960 0.005 0.000 0.264 784 G C 0.242 175.129 174.900 -0.022 0.000 0.985 784 G CA 1.086 46.144 45.100 -0.071 0.000 0.625 784 G HN 0.338 nan 8.290 nan 0.000 0.536 785 K N 0.190 120.596 120.400 0.010 0.000 2.395 785 K HA 0.530 4.853 4.320 0.005 0.000 0.247 785 K C -0.389 176.236 176.600 0.042 0.000 0.973 785 K CA -0.902 55.399 56.287 0.023 0.000 0.828 785 K CB 1.916 34.435 32.500 0.031 0.000 1.272 785 K HN 0.213 nan 8.250 nan 0.000 0.439 786 E N 2.074 122.284 120.200 0.016 0.000 2.360 786 E HA 0.079 4.432 4.350 0.005 0.000 0.269 786 E C -0.491 176.163 176.600 0.091 0.000 1.022 786 E CA -0.046 56.383 56.400 0.049 0.000 0.887 786 E CB 0.621 30.256 29.700 -0.109 0.000 0.990 786 E HN 0.110 nan 8.360 nan 0.000 0.426 787 R N 3.443 124.031 120.500 0.148 0.000 2.686 787 R HA 0.417 4.760 4.340 0.005 0.000 0.286 787 R C -2.506 173.930 176.300 0.228 0.000 0.969 787 R CA -2.483 53.657 56.100 0.066 0.000 0.898 787 R CB 1.018 31.060 30.300 -0.429 0.000 1.183 787 R HN 0.419 nan 8.270 nan 0.000 0.456 788 P HA 0.130 nan 4.420 nan 0.000 0.272 788 P C 0.882 178.147 177.300 -0.058 0.000 1.240 788 P CA -0.421 62.673 63.100 -0.009 0.000 0.791 788 P CB 0.910 32.639 31.700 0.048 0.000 0.978 789 L N 0.492 121.596 121.223 -0.199 0.000 2.353 789 L HA -0.137 4.206 4.340 0.005 0.000 0.220 789 L C 2.220 179.044 176.870 -0.077 0.000 1.133 789 L CA 2.083 56.830 54.840 -0.155 0.000 0.798 789 L CB -1.382 40.545 42.059 -0.221 0.000 0.922 789 L HN 0.510 nan 8.230 nan 0.000 0.445 790 T N -3.752 110.775 114.554 -0.045 0.000 3.051 790 T HA -0.196 4.157 4.350 0.005 0.000 0.269 790 T C 1.549 176.249 174.700 0.000 0.000 1.127 790 T CA 0.447 62.526 62.100 -0.036 0.000 1.107 790 T CB -0.499 68.351 68.868 -0.031 0.000 0.898 790 T HN 0.220 nan 8.240 nan 0.000 0.517 791 F N 1.772 121.662 119.950 -0.100 0.000 2.293 791 F HA 0.297 4.827 4.527 0.005 0.000 0.300 791 F C 0.824 176.558 175.800 -0.110 0.000 1.086 791 F CA 0.054 57.992 58.000 -0.103 0.000 1.375 791 F CB -0.233 38.723 39.000 -0.074 0.000 1.045 791 F HN 0.072 nan 8.300 nan 0.000 0.516 792 L N 0.519 121.778 121.223 0.059 0.000 2.464 792 L HA 0.129 4.472 4.340 0.005 0.000 0.264 792 L C 0.990 177.820 176.870 -0.066 0.000 1.199 792 L CA -0.349 54.482 54.840 -0.014 0.000 0.818 792 L CB 0.391 42.397 42.059 -0.090 0.000 1.102 792 L HN 0.080 nan 8.230 nan 0.000 0.473 793 S N 0.452 116.133 115.700 -0.032 0.000 2.681 793 S HA 0.291 4.764 4.470 0.005 0.000 0.270 793 S C 1.102 175.664 174.600 -0.064 0.000 1.209 793 S CA -0.237 57.934 58.200 -0.049 0.000 0.988 793 S CB 1.400 64.596 63.200 -0.007 0.000 1.006 793 S HN 0.752 nan 8.310 nan 0.000 0.558 794 G N 0.426 109.180 108.800 -0.076 0.000 2.421 794 G HA2 0.020 3.983 3.960 0.005 0.000 0.216 794 G HA3 0.020 3.983 3.960 0.005 0.000 0.216 794 G C 1.367 176.207 174.900 -0.100 0.000 1.171 794 G CA 0.613 45.631 45.100 -0.136 0.000 0.775 794 G HN 1.011 nan 8.290 nan 0.000 0.543 795 G N 0.570 109.369 108.800 -0.001 0.000 2.418 795 G HA2 -0.130 3.833 3.960 0.005 0.000 0.217 795 G HA3 -0.130 3.833 3.960 0.005 0.000 0.217 795 G C 1.624 176.514 174.900 -0.017 0.000 1.158 795 G CA 1.111 46.234 45.100 0.039 0.000 0.771 795 G HN 0.528 nan 8.290 nan 0.000 0.545 796 E N -0.201 119.999 120.200 -0.001 0.000 2.110 796 E HA -0.116 4.236 4.350 0.005 0.000 0.193 796 E C 2.482 179.069 176.600 -0.022 0.000 0.988 796 E CA 0.737 57.159 56.400 0.037 0.000 0.804 796 E CB -0.133 29.634 29.700 0.112 0.000 0.745 796 E HN 0.421 nan 8.360 nan 0.000 0.458 797 R N 0.746 121.193 120.500 -0.088 0.000 2.096 797 R HA -0.172 4.171 4.340 0.005 0.000 0.235 797 R C 2.043 178.265 176.300 -0.131 0.000 1.127 797 R CA 1.157 57.171 56.100 -0.144 0.000 0.968 797 R CB -0.119 30.085 30.300 -0.161 0.000 0.861 797 R HN 0.076 nan 8.270 nan 0.000 0.440 798 I N 1.268 121.779 120.570 -0.099 0.000 2.315 798 I HA -0.144 4.029 4.170 0.005 0.000 0.248 798 I C 2.399 178.477 176.117 -0.065 0.000 1.117 798 I CA 1.444 62.718 61.300 -0.043 0.000 1.404 798 I CB -0.617 37.414 38.000 0.051 0.000 1.071 798 I HN 0.285 nan 8.210 nan 0.000 0.419 799 A N -0.239 122.473 122.820 -0.181 0.000 1.933 799 A HA -0.186 4.137 4.320 0.005 0.000 0.218 799 A C 2.251 179.755 177.584 -0.133 0.000 1.175 799 A CA 1.577 53.344 52.037 -0.450 0.000 0.628 799 A CB -0.924 17.516 19.000 -0.933 0.000 0.814 799 A HN 0.389 nan 8.150 nan 0.000 0.444 800 L N 0.062 121.163 121.223 -0.204 0.000 2.093 800 L HA 0.044 4.387 4.340 0.005 0.000 0.208 800 L C 2.325 179.117 176.870 -0.131 0.000 1.085 800 L CA 2.120 56.665 54.840 -0.492 0.000 0.755 800 L CB -1.001 40.581 42.059 -0.796 0.000 0.904 800 L HN 0.282 nan 8.230 nan 0.000 0.435 801 G N -0.395 108.367 108.800 -0.062 0.000 2.418 801 G HA2 -0.232 3.731 3.960 0.005 0.000 0.217 801 G HA3 -0.232 3.731 3.960 0.005 0.000 0.217 801 G C 1.607 176.558 174.900 0.085 0.000 1.158 801 G CA 1.053 46.166 45.100 0.022 0.000 0.771 801 G HN 0.425 nan 8.290 nan 0.000 0.545 802 L N 0.657 121.941 121.223 0.103 0.000 2.083 802 L HA -0.035 4.308 4.340 0.005 0.000 0.209 802 L C 3.411 180.361 176.870 0.135 0.000 1.083 802 L CA 0.931 55.866 54.840 0.158 0.000 0.752 802 L CB -0.348 41.885 42.059 0.290 0.000 0.899 802 L HN 0.305 nan 8.230 nan 0.000 0.433 803 A N -0.267 122.627 122.820 0.123 0.000 1.908 803 A HA -0.233 4.090 4.320 0.005 0.000 0.218 803 A C 2.051 179.569 177.584 -0.111 0.000 1.181 803 A CA 1.605 53.647 52.037 0.007 0.000 0.627 803 A CB -0.810 18.182 19.000 -0.012 0.000 0.818 803 A HN 0.312 nan 8.150 nan 0.000 0.445 804 F N -0.004 119.912 119.950 -0.057 0.000 2.234 804 F HA -0.093 4.436 4.527 0.004 0.000 0.299 804 F C 2.540 178.324 175.800 -0.026 0.000 1.087 804 F CA 1.260 59.224 58.000 -0.060 0.000 1.340 804 F CB -0.017 38.928 39.000 -0.092 0.000 1.031 804 F HN 0.089 nan 8.300 nan 0.000 0.500 805 R N 0.136 120.732 120.500 0.160 0.000 2.075 805 R HA -0.071 4.272 4.340 0.005 0.000 0.232 805 R C 2.284 178.632 176.300 0.081 0.000 1.126 805 R CA 0.999 57.164 56.100 0.109 0.000 0.963 805 R CB -1.218 29.135 30.300 0.088 0.000 0.858 805 R HN 0.343 nan 8.270 nan 0.000 0.435 806 L N 0.314 121.568 121.223 0.052 0.000 1.988 806 L HA -0.101 4.242 4.340 0.005 0.000 0.207 806 L C 2.699 179.590 176.870 0.034 0.000 1.071 806 L CA 1.408 56.269 54.840 0.034 0.000 0.744 806 L CB -0.863 41.184 42.059 -0.021 0.000 0.893 806 L HN 0.136 nan 8.230 nan 0.000 0.433 807 A N -0.151 122.657 122.820 -0.020 0.000 1.903 807 A HA -0.353 3.969 4.320 0.005 0.000 0.219 807 A C 2.272 179.906 177.584 0.082 0.000 1.191 807 A CA 2.616 54.647 52.037 -0.011 0.000 0.638 807 A CB -0.670 18.247 19.000 -0.140 0.000 0.823 807 A HN 0.440 nan 8.150 nan 0.000 0.451 808 M N 0.108 119.772 119.600 0.106 0.000 2.065 808 M HA -0.130 4.353 4.480 0.005 0.000 0.259 808 M C 2.152 178.544 176.300 0.153 0.000 1.069 808 M CA 2.524 57.909 55.300 0.141 0.000 1.110 808 M CB -0.436 32.244 32.600 0.133 0.000 1.328 808 M HN 0.297 nan 8.290 nan 0.000 0.405 809 S N 0.216 115.985 115.700 0.115 0.000 2.402 809 S HA -0.037 4.436 4.470 0.005 0.000 0.229 809 S C 1.821 176.484 174.600 0.105 0.000 1.021 809 S CA 1.256 59.515 58.200 0.098 0.000 0.974 809 S CB -0.554 62.693 63.200 0.077 0.000 0.800 809 S HN 0.520 nan 8.310 nan 0.000 0.484 810 L N -0.506 120.790 121.223 0.122 0.000 2.109 810 L HA -0.048 4.295 4.340 0.005 0.000 0.207 810 L C 2.238 179.193 176.870 0.141 0.000 1.086 810 L CA 1.212 56.126 54.840 0.124 0.000 0.760 810 L CB -0.422 41.721 42.059 0.140 0.000 0.910 810 L HN 0.330 nan 8.230 nan 0.000 0.437 811 Y N 0.146 120.472 120.300 0.043 0.000 2.516 811 Y HA -0.028 4.525 4.550 0.004 0.000 0.291 811 Y C 1.687 177.608 175.900 0.035 0.000 1.131 811 Y CA 0.991 59.115 58.100 0.039 0.000 1.281 811 Y CB 0.222 38.707 38.460 0.043 0.000 1.013 811 Y HN 0.051 nan 8.280 nan 0.000 0.554 812 L N -0.830 120.440 121.223 0.077 0.000 2.906 812 L HA 0.340 4.683 4.340 0.005 0.000 0.255 812 L C 2.103 178.969 176.870 -0.007 0.000 1.166 812 L CA 0.362 55.205 54.840 0.005 0.000 0.977 812 L CB -0.166 41.945 42.059 0.086 0.000 1.313 812 L HN 0.110 nan 8.230 nan 0.000 0.549 813 A N 0.708 123.528 122.820 0.001 0.000 2.204 813 A HA -0.137 4.186 4.320 0.005 0.000 0.220 813 A C 2.072 179.650 177.584 -0.011 0.000 1.165 813 A CA 1.974 54.015 52.037 0.006 0.000 0.671 813 A CB -0.524 18.486 19.000 0.017 0.000 0.792 813 A HN 0.481 nan 8.150 nan 0.000 0.473 814 G N -1.855 106.924 108.800 -0.035 0.000 2.848 814 G HA2 0.180 4.143 3.960 0.005 0.000 0.213 814 G HA3 0.180 4.143 3.960 0.005 0.000 0.213 814 G C 1.206 176.089 174.900 -0.029 0.000 1.101 814 G CA 0.749 45.829 45.100 -0.033 0.000 0.778 814 G HN 0.553 nan 8.290 nan 0.000 0.536 815 E N -0.488 119.693 120.200 -0.032 0.000 2.216 815 E HA 0.244 4.597 4.350 0.005 0.000 0.192 815 E C 1.937 178.535 176.600 -0.003 0.000 0.973 815 E CA 0.230 56.618 56.400 -0.020 0.000 0.851 815 E CB 0.151 29.836 29.700 -0.025 0.000 0.804 815 E HN 0.427 nan 8.360 nan 0.000 0.477 816 I N -1.377 119.196 120.570 0.003 0.000 3.443 816 I HA 0.041 4.214 4.170 0.005 0.000 0.277 816 I C 0.746 176.870 176.117 0.011 0.000 1.169 816 I CA 0.282 61.589 61.300 0.013 0.000 1.419 816 I CB 0.582 38.597 38.000 0.025 0.000 1.331 816 I HN -0.104 nan 8.210 nan 0.000 0.458 817 S N 0.825 116.533 115.700 0.013 0.000 3.146 817 S HA -0.196 4.277 4.470 0.005 0.000 0.285 817 S C -0.105 174.505 174.600 0.017 0.000 1.293 817 S CA 0.895 59.103 58.200 0.013 0.000 1.137 817 S CB -1.337 61.867 63.200 0.006 0.000 1.357 817 S HN 0.359 nan 8.310 nan 0.000 0.678 818 L N 0.734 121.970 121.223 0.021 0.000 2.436 818 L HA 0.868 5.211 4.340 0.005 0.000 0.268 818 L C -1.255 175.631 176.870 0.028 0.000 0.974 818 L CA -0.673 54.180 54.840 0.021 0.000 0.826 818 L CB 1.786 43.853 42.059 0.014 0.000 1.291 818 L HN 0.164 nan 8.230 nan 0.000 0.406 819 L N 6.029 127.270 121.223 0.030 0.000 2.409 819 L HA 0.683 5.026 4.340 0.005 0.000 0.272 819 L C -1.528 175.360 176.870 0.030 0.000 0.980 819 L CA -0.136 54.724 54.840 0.035 0.000 0.826 819 L CB 1.719 43.805 42.059 0.044 0.000 1.268 819 L HN 0.569 nan 8.230 nan 0.000 0.407 820 I N 6.302 126.889 120.570 0.028 0.000 2.382 820 I HA 0.398 4.571 4.170 0.005 0.000 0.286 820 I C -0.918 175.216 176.117 0.028 0.000 1.002 820 I CA -0.441 60.873 61.300 0.024 0.000 1.135 820 I CB 1.555 39.566 38.000 0.019 0.000 1.288 820 I HN 0.438 nan 8.210 nan 0.000 0.448 821 L N 5.700 126.940 121.223 0.028 0.000 2.325 821 L HA 0.421 4.764 4.340 0.005 0.000 0.281 821 L C -0.666 176.219 176.870 0.024 0.000 1.004 821 L CA -0.500 54.358 54.840 0.031 0.000 0.823 821 L CB 1.746 43.828 42.059 0.038 0.000 1.236 821 L HN 0.508 nan 8.230 nan 0.000 0.415 822 D N 5.168 125.583 120.400 0.025 0.000 2.373 822 D HA 0.128 4.771 4.640 0.005 0.000 0.227 822 D C -0.454 175.858 176.300 0.020 0.000 1.091 822 D CA 0.023 54.036 54.000 0.021 0.000 0.840 822 D CB 0.763 41.577 40.800 0.024 0.000 1.060 822 D HN 0.329 nan 8.370 nan 0.000 0.502 823 E N 3.285 123.485 120.200 0.001 0.000 2.689 823 E HA -0.129 4.224 4.350 0.005 0.000 0.165 823 E C -1.985 174.619 176.600 0.007 0.000 1.609 823 E CA 0.084 56.472 56.400 -0.019 0.000 0.674 823 E CB -0.709 28.998 29.700 0.011 0.000 1.103 823 E HN 0.530 nan 8.360 nan 0.000 0.373 824 P HA -0.011 nan 4.420 nan 0.000 0.251 824 P C 0.990 178.332 177.300 0.070 0.000 1.223 824 P CA 0.846 63.976 63.100 0.050 0.000 0.796 824 P CB 0.306 32.038 31.700 0.055 0.000 1.068 825 T N -3.996 110.570 114.554 0.020 0.000 3.057 825 T HA 0.164 4.517 4.350 0.005 0.000 0.254 825 T C -1.421 173.313 174.700 0.057 0.000 1.094 825 T CA -0.555 61.570 62.100 0.042 0.000 1.088 825 T CB -1.858 67.002 68.868 -0.015 0.000 0.934 825 T HN 0.125 nan 8.240 nan 0.000 0.497 826 P HA -0.083 nan 4.420 nan 0.000 0.264 826 P C -0.318 177.007 177.300 0.042 0.000 1.179 826 P CA 0.501 63.561 63.100 -0.067 0.000 0.763 826 P CB 0.088 31.717 31.700 -0.118 0.000 0.806 827 Y N -1.869 118.458 120.300 0.046 0.000 4.545 827 Y HA -0.254 4.296 4.550 0.001 0.000 0.306 827 Y C 0.940 176.860 175.900 0.034 0.000 1.060 827 Y CA 0.478 58.596 58.100 0.031 0.000 1.834 827 Y CB -2.077 36.391 38.460 0.014 0.000 1.008 827 Y HN 0.252 nan 8.280 nan 0.000 0.436 828 L N 3.335 124.653 121.223 0.158 0.000 2.319 828 L HA 0.256 4.599 4.340 0.005 0.000 0.280 828 L C 0.617 177.549 176.870 0.104 0.000 1.099 828 L CA -0.411 54.508 54.840 0.132 0.000 0.828 828 L CB 0.406 42.558 42.059 0.156 0.000 1.150 828 L HN 0.119 nan 8.230 nan 0.000 0.442 829 D N 1.539 121.997 120.400 0.097 0.000 2.377 829 D HA 0.013 4.656 4.640 0.005 0.000 0.245 829 D C 0.812 177.161 176.300 0.081 0.000 1.196 829 D CA -0.495 53.552 54.000 0.078 0.000 0.962 829 D CB 0.656 41.497 40.800 0.069 0.000 1.127 829 D HN 0.496 nan 8.370 nan 0.000 0.471 830 E N -0.290 119.949 120.200 0.064 0.000 2.108 830 E HA -0.349 4.004 4.350 0.005 0.000 0.203 830 E C 1.609 178.251 176.600 0.069 0.000 1.022 830 E CA 1.984 58.420 56.400 0.060 0.000 0.823 830 E CB -0.045 29.683 29.700 0.046 0.000 0.744 830 E HN 0.751 nan 8.360 nan 0.000 0.456 831 E N 0.538 120.781 120.200 0.072 0.000 2.031 831 E HA -0.216 4.137 4.350 0.005 0.000 0.193 831 E C 2.172 178.842 176.600 0.117 0.000 0.994 831 E CA 0.996 57.444 56.400 0.080 0.000 0.800 831 E CB 0.067 29.811 29.700 0.073 0.000 0.752 831 E HN -0.075 nan 8.360 nan 0.000 0.447 832 R N 0.384 120.976 120.500 0.152 0.000 2.152 832 R HA -0.024 4.319 4.340 0.005 0.000 0.232 832 R C 2.221 178.686 176.300 0.274 0.000 1.117 832 R CA 1.212 57.470 56.100 0.263 0.000 0.981 832 R CB -0.170 30.273 30.300 0.237 0.000 0.870 832 R HN 0.119 nan 8.270 nan 0.000 0.451 833 R N -0.669 119.931 120.500 0.167 0.000 2.075 833 R HA 0.017 4.360 4.340 0.005 0.000 0.232 833 R C 2.155 178.500 176.300 0.075 0.000 1.126 833 R CA 1.519 57.693 56.100 0.123 0.000 0.963 833 R CB -0.033 30.319 30.300 0.087 0.000 0.858 833 R HN 0.095 nan 8.270 nan 0.000 0.435 834 R N 0.231 120.770 120.500 0.064 0.000 2.075 834 R HA -0.159 4.184 4.340 0.005 0.000 0.230 834 R C 2.191 178.498 176.300 0.012 0.000 1.140 834 R CA 1.746 57.866 56.100 0.034 0.000 0.928 834 R CB -0.308 30.014 30.300 0.037 0.000 0.834 834 R HN -0.090 nan 8.270 nan 0.000 0.429 835 K N 0.925 121.344 120.400 0.032 0.000 2.127 835 K HA -0.227 4.096 4.320 0.005 0.000 0.212 835 K C 1.878 178.371 176.600 -0.179 0.000 1.050 835 K CA 1.504 57.780 56.287 -0.017 0.000 0.929 835 K CB -0.600 31.955 32.500 0.092 0.000 0.715 835 K HN 0.081 nan 8.250 nan 0.000 0.457 836 L N 0.605 121.712 121.223 -0.192 0.000 2.012 836 L HA -0.136 4.207 4.340 0.005 0.000 0.210 836 L C 1.981 178.741 176.870 -0.184 0.000 1.073 836 L CA 1.739 56.374 54.840 -0.342 0.000 0.748 836 L CB -0.429 41.584 42.059 -0.077 0.000 0.891 836 L HN 0.318 nan 8.230 nan 0.000 0.431 837 I N -0.845 119.677 120.570 -0.080 0.000 2.113 837 I HA -0.423 3.750 4.170 0.005 0.000 0.242 837 I C 2.301 178.388 176.117 -0.050 0.000 1.064 837 I CA 2.056 63.330 61.300 -0.045 0.000 1.320 837 I CB -0.954 37.033 38.000 -0.020 0.000 1.028 837 I HN 0.348 nan 8.210 nan 0.000 0.406 838 T N 1.176 115.695 114.554 -0.058 0.000 2.665 838 T HA -0.198 4.155 4.350 0.005 0.000 0.268 838 T C 1.885 176.569 174.700 -0.027 0.000 1.035 838 T CA 1.576 63.652 62.100 -0.041 0.000 1.151 838 T CB -0.368 68.477 68.868 -0.037 0.000 0.862 838 T HN 0.286 nan 8.240 nan 0.000 0.438 839 I N 0.373 120.893 120.570 -0.082 0.000 2.567 839 I HA -0.171 4.002 4.170 0.005 0.000 0.257 839 I C 2.360 178.521 176.117 0.073 0.000 1.184 839 I CA 1.053 62.349 61.300 -0.007 0.000 1.451 839 I CB -0.310 37.518 38.000 -0.286 0.000 1.089 839 I HN 0.328 nan 8.210 nan 0.000 0.441 840 M N -0.172 119.427 119.600 -0.000 0.000 2.081 840 M HA -0.183 4.300 4.480 0.005 0.000 0.261 840 M C 1.610 177.928 176.300 0.030 0.000 1.075 840 M CA 1.549 56.862 55.300 0.022 0.000 1.133 840 M CB -0.212 32.387 32.600 -0.002 0.000 1.330 840 M HN 0.029 nan 8.290 nan 0.000 0.414 841 E N 0.449 120.651 120.200 0.004 0.000 2.354 841 E HA 0.018 4.371 4.350 0.005 0.000 0.260 841 E C 1.024 177.599 176.600 -0.041 0.000 1.405 841 E CA -0.089 56.304 56.400 -0.012 0.000 1.728 841 E CB 0.165 29.855 29.700 -0.017 0.000 1.471 841 E HN 0.271 nan 8.360 nan 0.000 0.441 842 R N -0.642 119.830 120.500 -0.047 0.000 2.663 842 R HA 0.082 4.425 4.340 0.005 0.000 0.199 842 R C 0.320 176.404 176.300 -0.361 0.000 0.870 842 R CA 0.262 56.245 56.100 -0.194 0.000 1.040 842 R CB 0.293 30.494 30.300 -0.166 0.000 1.524 842 R HN 0.243 nan 8.270 nan 0.000 0.643 843 Y N -0.894 119.395 120.300 -0.017 0.000 2.701 843 Y HA 0.205 4.758 4.550 0.005 0.000 0.275 843 Y C 1.368 177.269 175.900 0.002 0.000 1.133 843 Y CA -0.247 57.850 58.100 -0.005 0.000 1.241 843 Y CB 0.177 38.635 38.460 -0.003 0.000 1.389 843 Y HN -0.058 nan 8.280 nan 0.000 0.486 844 L N 1.051 122.375 121.223 0.169 0.000 2.450 844 L HA -0.069 4.274 4.340 0.005 0.000 0.224 844 L C 1.429 178.338 176.870 0.064 0.000 1.149 844 L CA 1.718 56.617 54.840 0.098 0.000 0.816 844 L CB -0.350 41.751 42.059 0.070 0.000 0.932 844 L HN 0.049 nan 8.230 nan 0.000 0.449 845 K N -0.944 119.482 120.400 0.044 0.000 2.404 845 K HA -0.016 4.307 4.320 0.005 0.000 0.194 845 K C 1.371 177.982 176.600 0.018 0.000 1.023 845 K CA 0.045 56.346 56.287 0.023 0.000 1.094 845 K CB 0.316 32.817 32.500 0.002 0.000 0.841 845 K HN 0.185 nan 8.250 nan 0.000 0.523 846 K N 1.129 121.547 120.400 0.030 0.000 2.358 846 K HA 0.187 4.510 4.320 0.005 0.000 0.197 846 K C -0.126 176.496 176.600 0.037 0.000 1.025 846 K CA -0.004 56.298 56.287 0.026 0.000 1.104 846 K CB 0.462 32.979 32.500 0.029 0.000 0.855 846 K HN -0.016 nan 8.250 nan 0.000 0.531 847 I N 1.917 122.513 120.570 0.043 0.000 2.336 847 I HA 0.191 4.364 4.170 0.005 0.000 0.292 847 I C -1.735 174.400 176.117 0.030 0.000 0.991 847 I CA -2.641 58.683 61.300 0.040 0.000 1.227 847 I CB 1.597 39.627 38.000 0.050 0.000 1.366 847 I HN -0.068 nan 8.210 nan 0.000 0.466 848 P HA -0.228 nan 4.420 nan 0.000 0.214 848 P C -0.090 177.220 177.300 0.017 0.000 1.164 848 P CA 1.462 64.571 63.100 0.016 0.000 0.942 848 P CB 0.157 31.862 31.700 0.010 0.000 0.791 849 Q N -0.909 118.900 119.800 0.015 0.000 2.347 849 Q HA 0.519 4.862 4.340 0.005 0.000 0.271 849 Q C -1.995 174.016 176.000 0.018 0.000 1.064 849 Q CA -0.716 55.094 55.803 0.011 0.000 0.800 849 Q CB 1.947 30.683 28.738 -0.003 0.000 1.304 849 Q HN -0.215 nan 8.270 nan 0.000 0.438 850 V N 5.313 125.240 119.914 0.022 0.000 2.623 850 V HA 0.477 4.600 4.120 0.005 0.000 0.304 850 V C -0.598 175.509 176.094 0.022 0.000 1.054 850 V CA -0.581 61.735 62.300 0.026 0.000 0.882 850 V CB 1.949 33.794 31.823 0.037 0.000 1.002 850 V HN 0.765 nan 8.190 nan 0.000 0.424 851 I N 5.714 126.295 120.570 0.018 0.000 2.328 851 I HA 0.386 4.559 4.170 0.005 0.000 0.287 851 I C -0.853 175.275 176.117 0.019 0.000 1.012 851 I CA -0.512 60.797 61.300 0.015 0.000 1.195 851 I CB 1.489 39.494 38.000 0.008 0.000 1.350 851 I HN 0.328 nan 8.210 nan 0.000 0.464 852 L N 7.475 128.711 121.223 0.021 0.000 2.344 852 L HA 0.615 4.958 4.340 0.005 0.000 0.272 852 L C -0.242 176.635 176.870 0.012 0.000 1.035 852 L CA -0.582 54.268 54.840 0.017 0.000 0.807 852 L CB 1.917 43.986 42.059 0.018 0.000 1.237 852 L HN 0.224 nan 8.230 nan 0.000 0.442 853 V N 1.460 121.377 119.914 0.005 0.000 2.686 853 V HA 0.840 4.963 4.120 0.005 0.000 0.306 853 V C -0.608 175.474 176.094 -0.019 0.000 1.065 853 V CA -0.321 61.981 62.300 0.002 0.000 0.894 853 V CB 2.058 33.887 31.823 0.010 0.000 1.004 853 V HN 0.824 nan 8.190 nan 0.000 0.424 854 S N 1.980 117.662 115.700 -0.030 0.000 2.627 854 S HA 0.454 4.927 4.470 0.005 0.000 0.268 854 S C -0.350 174.205 174.600 -0.076 0.000 1.130 854 S CA 0.112 58.250 58.200 -0.103 0.000 0.819 854 S CB 1.324 64.442 63.200 -0.136 0.000 1.100 854 S HN 1.160 nan 8.310 nan 0.000 0.465 855 H N 0.298 119.375 119.070 0.011 0.000 2.705 855 H HA 0.456 5.014 4.556 0.003 0.000 0.269 855 H C -0.061 175.272 175.328 0.008 0.000 0.998 855 H CA 0.160 56.212 56.048 0.007 0.000 1.193 855 H CB -0.165 29.598 29.762 0.001 0.000 1.485 855 H HN 0.379 nan 8.280 nan 0.000 0.521 856 D N 1.844 122.129 120.400 -0.191 0.000 2.352 856 D HA 0.002 4.645 4.640 0.005 0.000 0.245 856 D C 0.692 176.991 176.300 -0.002 0.000 1.224 856 D CA -0.163 53.816 54.000 -0.036 0.000 0.879 856 D CB 0.788 41.520 40.800 -0.114 0.000 1.057 856 D HN 0.306 nan 8.370 nan 0.000 0.491 857 E N 2.866 123.089 120.200 0.038 0.000 2.409 857 E HA -0.185 4.168 4.350 0.005 0.000 0.198 857 E C 1.163 177.774 176.600 0.017 0.000 1.024 857 E CA 0.332 56.748 56.400 0.027 0.000 0.861 857 E CB 0.206 29.926 29.700 0.034 0.000 0.788 857 E HN 0.717 nan 8.360 nan 0.000 0.521 858 E N 1.011 121.222 120.200 0.017 0.000 2.268 858 E HA -0.107 4.246 4.350 0.005 0.000 0.195 858 E C 1.719 178.322 176.600 0.006 0.000 0.995 858 E CA 0.291 56.699 56.400 0.013 0.000 0.836 858 E CB 0.086 29.797 29.700 0.018 0.000 0.763 858 E HN 0.239 nan 8.360 nan 0.000 0.491 859 L N 0.517 121.740 121.223 -0.000 0.000 2.610 859 L HA 0.000 4.343 4.340 0.005 0.000 0.232 859 L C 2.200 179.071 176.870 0.001 0.000 1.149 859 L CA 0.326 55.164 54.840 -0.002 0.000 0.872 859 L CB -0.207 41.846 42.059 -0.009 0.000 0.992 859 L HN 0.026 nan 8.230 nan 0.000 0.447 860 K N 0.393 120.795 120.400 0.003 0.000 2.360 860 K HA -0.156 4.167 4.320 0.005 0.000 0.201 860 K C 1.237 177.837 176.600 -0.000 0.000 1.046 860 K CA 1.051 57.341 56.287 0.004 0.000 0.945 860 K CB 0.227 32.731 32.500 0.007 0.000 0.750 860 K HN 0.269 nan 8.250 nan 0.000 0.464 861 D N 0.311 120.710 120.400 -0.002 0.000 2.154 861 D HA -0.053 4.590 4.640 0.005 0.000 0.211 861 D C 1.287 177.582 176.300 -0.008 0.000 0.977 861 D CA 1.325 55.321 54.000 -0.006 0.000 0.869 861 D CB -0.514 40.283 40.800 -0.005 0.000 1.022 861 D HN 0.188 nan 8.370 nan 0.000 0.461 862 A N 0.280 123.097 122.820 -0.005 0.000 2.207 862 A HA 0.344 4.667 4.320 0.005 0.000 0.205 862 A C 0.791 178.377 177.584 0.003 0.000 1.310 862 A CA 0.682 52.717 52.037 -0.004 0.000 0.926 862 A CB -0.956 18.042 19.000 -0.004 0.000 0.778 862 A HN 0.223 nan 8.150 nan 0.000 0.497 863 A N -1.201 121.619 122.820 0.001 0.000 2.322 863 A HA 0.619 4.942 4.320 0.005 0.000 0.327 863 A C 0.334 177.912 177.584 -0.010 0.000 1.134 863 A CA -0.425 51.619 52.037 0.012 0.000 0.831 863 A CB 0.810 19.823 19.000 0.021 0.000 1.288 863 A HN 0.180 nan 8.150 nan 0.000 0.472 864 D N -0.684 119.720 120.400 0.008 0.000 2.338 864 D HA 0.128 4.771 4.640 0.005 0.000 0.224 864 D C -0.356 175.748 176.300 -0.327 0.000 0.967 864 D CA 1.485 55.421 54.000 -0.106 0.000 0.896 864 D CB 0.015 40.831 40.800 0.027 0.000 1.028 864 D HN 0.669 nan 8.370 nan 0.000 0.493 865 H N -0.838 118.233 119.070 0.002 0.000 2.600 865 H HA 0.587 5.145 4.556 0.004 0.000 0.357 865 H C -0.772 174.558 175.328 0.004 0.000 1.106 865 H CA -0.682 55.367 56.048 0.003 0.000 1.193 865 H CB 2.289 32.054 29.762 0.004 0.000 1.594 865 H HN -0.317 nan 8.280 nan 0.000 0.526 866 V N 4.566 124.536 119.914 0.093 0.000 2.540 866 V HA 0.424 4.547 4.120 0.005 0.000 0.302 866 V C -0.280 175.847 176.094 0.054 0.000 1.035 866 V CA -0.581 61.754 62.300 0.058 0.000 0.873 866 V CB 1.688 33.528 31.823 0.027 0.000 0.992 866 V HN 0.649 nan 8.190 nan 0.000 0.428 867 I N 4.488 125.085 120.570 0.044 0.000 2.498 867 I HA 0.549 4.722 4.170 0.005 0.000 0.290 867 I C -0.112 176.021 176.117 0.027 0.000 1.032 867 I CA -0.683 60.638 61.300 0.035 0.000 1.073 867 I CB 2.181 40.200 38.000 0.032 0.000 1.251 867 I HN 0.467 nan 8.210 nan 0.000 0.426 868 R N 5.455 125.969 120.500 0.024 0.000 2.486 868 R HA 0.697 5.040 4.340 0.005 0.000 0.286 868 R C -0.905 175.407 176.300 0.021 0.000 0.999 868 R CA -0.798 55.316 56.100 0.022 0.000 0.993 868 R CB 2.532 32.844 30.300 0.020 0.000 1.084 868 R HN 0.544 nan 8.270 nan 0.000 0.487 869 I N 1.290 121.873 120.570 0.022 0.000 2.499 869 I HA 0.289 4.462 4.170 0.005 0.000 0.288 869 I C -0.890 175.239 176.117 0.020 0.000 1.048 869 I CA -0.165 61.147 61.300 0.019 0.000 1.062 869 I CB 1.654 39.666 38.000 0.020 0.000 1.238 869 I HN 0.783 nan 8.210 nan 0.000 0.426 870 S N 6.523 122.232 115.700 0.016 0.000 2.632 870 S HA 0.617 5.090 4.470 0.005 0.000 0.289 870 S C -1.066 173.541 174.600 0.012 0.000 1.115 870 S CA -0.854 57.355 58.200 0.014 0.000 0.889 870 S CB 2.034 65.242 63.200 0.013 0.000 1.116 870 S HN 0.601 nan 8.310 nan 0.000 0.486 871 L N 1.479 122.708 121.223 0.010 0.000 2.314 871 L HA 0.497 4.840 4.340 0.005 0.000 0.275 871 L C -0.600 176.273 176.870 0.006 0.000 1.068 871 L CA 0.018 54.862 54.840 0.008 0.000 0.894 871 L CB -0.060 42.004 42.059 0.007 0.000 1.275 871 L HN 0.786 nan 8.230 nan 0.000 0.432 872 E N 3.901 124.104 120.200 0.006 0.000 2.081 872 E HA 0.283 4.636 4.350 0.005 0.000 0.281 872 E C -0.435 176.167 176.600 0.004 0.000 0.986 872 E CA -0.480 55.923 56.400 0.005 0.000 0.796 872 E CB 0.418 30.121 29.700 0.005 0.000 1.085 872 E HN 0.576 nan 8.360 nan 0.000 0.398 873 N N 2.782 121.484 118.700 0.003 0.000 2.608 873 N HA -0.224 4.519 4.740 0.005 0.000 0.273 873 N C 0.673 176.185 175.510 0.003 0.000 1.133 873 N CA 0.859 53.911 53.050 0.003 0.000 0.726 873 N CB -1.032 37.457 38.487 0.003 0.000 0.890 873 N HN 0.958 nan 8.380 nan 0.000 0.548 874 G N -1.532 107.270 108.800 0.003 0.000 2.205 874 G HA2 -0.347 3.616 3.960 0.005 0.000 0.269 874 G HA3 -0.347 3.616 3.960 0.005 0.000 0.269 874 G C 0.066 174.968 174.900 0.004 0.000 0.977 874 G CA 0.853 45.955 45.100 0.003 0.000 0.652 874 G HN 0.789 nan 8.290 nan 0.000 0.539 875 S N -0.708 114.995 115.700 0.004 0.000 2.549 875 S HA 0.692 5.164 4.470 0.005 0.000 0.280 875 S C -0.078 174.526 174.600 0.006 0.000 1.109 875 S CA -0.227 57.976 58.200 0.005 0.000 0.905 875 S CB 2.047 65.249 63.200 0.005 0.000 1.081 875 S HN 0.500 nan 8.310 nan 0.000 0.477 876 S N 2.212 117.916 115.700 0.007 0.000 2.564 876 S HA 0.294 4.767 4.470 0.005 0.000 0.278 876 S C -0.075 174.530 174.600 0.008 0.000 1.333 876 S CA -0.332 57.873 58.200 0.009 0.000 1.048 876 S CB 0.276 63.482 63.200 0.010 0.000 0.900 876 S HN 0.572 nan 8.310 nan 0.000 0.505 877 K N 2.827 123.232 120.400 0.009 0.000 2.502 877 K HA 0.430 4.752 4.320 0.005 0.000 0.254 877 K C -1.602 175.004 176.600 0.011 0.000 0.947 877 K CA -0.532 55.761 56.287 0.009 0.000 0.834 877 K CB 0.998 33.504 32.500 0.009 0.000 1.112 877 K HN 0.395 nan 8.250 nan 0.000 0.427 878 V N 4.431 124.351 119.914 0.011 0.000 2.383 878 V HA 0.228 4.351 4.120 0.005 0.000 0.275 878 V C -0.113 175.989 176.094 0.013 0.000 1.036 878 V CA -0.471 61.837 62.300 0.013 0.000 0.889 878 V CB 1.108 32.938 31.823 0.012 0.000 0.985 878 V HN 0.812 nan 8.190 nan 0.000 0.459 879 E N 4.782 124.992 120.200 0.015 0.000 2.187 879 E HA 0.535 4.888 4.350 0.005 0.000 0.268 879 E C -1.446 175.166 176.600 0.019 0.000 0.896 879 E CA -0.614 55.795 56.400 0.015 0.000 0.766 879 E CB 2.194 31.902 29.700 0.014 0.000 1.142 879 E HN 0.415 nan 8.360 nan 0.000 0.408 880 V N 4.729 124.656 119.914 0.021 0.000 2.546 880 V HA 0.157 4.280 4.120 0.005 0.000 0.284 880 V C 0.639 176.748 176.094 0.025 0.000 1.050 880 V CA -0.158 62.158 62.300 0.028 0.000 0.981 880 V CB 1.182 33.025 31.823 0.032 0.000 0.990 880 V HN 0.678 nan 8.190 nan 0.000 0.474 881 V N 2.598 122.529 119.914 0.028 0.000 6.522 881 V HA 0.332 4.455 4.120 0.005 0.000 0.165 881 V C 1.046 177.150 176.094 0.016 0.000 1.400 881 V CA 0.344 62.655 62.300 0.019 0.000 1.067 881 V CB 0.673 32.506 31.823 0.016 0.000 2.145 881 V HN 0.808 nan 8.190 nan 0.000 0.311 882 S N 0.000 115.704 115.700 0.006 0.000 2.498 882 S HA 0.000 4.473 4.470 0.005 0.000 0.327 882 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 882 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 882 S HN 0.000 nan 8.310 nan 0.000 0.517