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_D DATA FIRST_RESID 741 DATA SEQUENCE REAALSKIGE LASEIFAEFT EGKYSEVVVR AEENKVRLFV VWEGKERPLT DATA SEQUENCE FLSGGERIAL GLAFRLAMSL YLAGEISLLI LDEPTPYLDE ERRRKLITIM DATA SEQUENCE ERYLKKIPQV ILVSHDEELK DAADHVIRIS LENGSSKVEV VS 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 741 R HA 0.000 nan 4.340 nan 0.000 0.208 741 R C 0.000 176.277 176.300 -0.038 0.000 0.893 741 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 741 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 742 E N 1.481 121.663 120.200 -0.029 0.000 2.065 742 E HA -0.201 4.038 4.350 -0.184 0.000 0.201 742 E C 1.383 177.972 176.600 -0.019 0.000 1.016 742 E CA 2.182 58.569 56.400 -0.022 0.000 0.818 742 E CB -0.091 29.602 29.700 -0.012 0.000 0.749 742 E HN 0.453 nan 8.360 nan 0.000 0.453 743 A N 0.982 123.795 122.820 -0.012 0.000 1.969 743 A HA -0.028 4.182 4.320 -0.184 0.000 0.218 743 A C 2.394 179.965 177.584 -0.023 0.000 1.169 743 A CA 2.055 54.088 52.037 -0.007 0.000 0.635 743 A CB -0.618 18.386 19.000 0.006 0.000 0.810 743 A HN 0.403 nan 8.150 nan 0.000 0.445 744 A N 0.156 122.958 122.820 -0.030 0.000 1.828 744 A HA -0.082 4.127 4.320 -0.184 0.000 0.215 744 A C 2.043 179.569 177.584 -0.096 0.000 1.203 744 A CA 1.523 53.528 52.037 -0.053 0.000 0.614 744 A CB -0.891 18.086 19.000 -0.038 0.000 0.844 744 A HN 0.456 nan 8.150 nan 0.000 0.445 745 L N 0.033 121.213 121.223 -0.072 0.000 2.349 745 L HA -0.102 4.127 4.340 -0.184 0.000 0.220 745 L C 1.911 178.769 176.870 -0.021 0.000 1.130 745 L CA 1.060 55.871 54.840 -0.049 0.000 0.791 745 L CB -0.268 41.746 42.059 -0.075 0.000 0.918 745 L HN 0.377 nan 8.230 nan 0.000 0.444 746 S N -0.704 114.972 115.700 -0.039 0.000 2.767 746 S HA 0.081 4.441 4.470 -0.184 0.000 0.253 746 S C 1.195 175.761 174.600 -0.057 0.000 1.082 746 S CA 0.002 58.189 58.200 -0.021 0.000 1.148 746 S CB -0.241 62.957 63.200 -0.005 0.000 0.808 746 S HN 0.253 nan 8.310 nan 0.000 0.466 747 K N 0.033 120.349 120.400 -0.140 0.000 2.631 747 K HA 0.299 4.509 4.320 -0.184 0.000 0.200 747 K C 0.826 177.256 176.600 -0.283 0.000 1.481 747 K CA 0.329 56.465 56.287 -0.252 0.000 1.087 747 K CB -0.277 31.894 32.500 -0.549 0.000 1.502 747 K HN 0.321 nan 8.250 nan 0.000 0.560 748 I N 1.288 121.701 120.570 -0.261 0.000 3.728 748 I HA 0.064 4.124 4.170 -0.184 0.000 0.307 748 I C 2.028 178.099 176.117 -0.078 0.000 1.276 748 I CA 0.615 61.826 61.300 -0.148 0.000 1.285 748 I CB -0.423 37.527 38.000 -0.083 0.000 1.038 748 I HN 0.131 nan 8.210 nan 0.000 0.445 749 G N 0.950 109.734 108.800 -0.028 0.000 2.529 749 G HA2 -0.286 3.564 3.960 -0.184 0.000 0.219 749 G HA3 -0.286 3.564 3.960 -0.184 0.000 0.219 749 G C 1.569 176.428 174.900 -0.068 0.000 1.177 749 G CA 1.005 46.087 45.100 -0.029 0.000 0.773 749 G HN 0.446 nan 8.290 nan 0.000 0.573 750 E N -0.234 119.949 120.200 -0.027 0.000 2.077 750 E HA -0.022 4.218 4.350 -0.184 0.000 0.193 750 E C 2.547 179.134 176.600 -0.022 0.000 0.989 750 E CA 0.477 56.873 56.400 -0.007 0.000 0.800 750 E CB -0.188 29.524 29.700 0.020 0.000 0.746 750 E HN 0.372 nan 8.360 nan 0.000 0.452 751 L N 0.357 121.561 121.223 -0.033 0.000 2.056 751 L HA -0.151 4.079 4.340 -0.184 0.000 0.207 751 L C 2.483 179.269 176.870 -0.141 0.000 1.078 751 L CA 0.930 55.745 54.840 -0.041 0.000 0.749 751 L CB -0.317 41.740 42.059 -0.003 0.000 0.901 751 L HN 0.157 nan 8.230 nan 0.000 0.433 752 A N -0.879 121.791 122.820 -0.251 0.000 1.902 752 A HA -0.211 3.999 4.320 -0.184 0.000 0.217 752 A C 2.421 179.866 177.584 -0.231 0.000 1.181 752 A CA 2.085 53.860 52.037 -0.437 0.000 0.623 752 A CB -0.605 17.760 19.000 -1.058 0.000 0.818 752 A HN 0.448 nan 8.150 nan 0.000 0.443 753 S N -0.602 115.018 115.700 -0.134 0.000 2.353 753 S HA -0.188 4.172 4.470 -0.184 0.000 0.222 753 S C 1.982 176.613 174.600 0.052 0.000 1.035 753 S CA 1.295 59.503 58.200 0.012 0.000 1.025 753 S CB -0.372 62.844 63.200 0.026 0.000 0.902 753 S HN 0.659 nan 8.310 nan 0.000 0.440 754 E N 0.878 121.084 120.200 0.011 0.000 2.033 754 E HA -0.183 4.057 4.350 -0.184 0.000 0.199 754 E C 2.066 178.670 176.600 0.007 0.000 1.011 754 E CA 1.376 57.796 56.400 0.033 0.000 0.815 754 E CB -0.291 29.439 29.700 0.051 0.000 0.755 754 E HN 0.483 nan 8.360 nan 0.000 0.451 755 I N 0.182 120.679 120.570 -0.121 0.000 2.179 755 I HA -0.264 3.796 4.170 -0.184 0.000 0.242 755 I C 2.451 178.608 176.117 0.067 0.000 1.088 755 I CA 0.905 62.075 61.300 -0.217 0.000 1.357 755 I CB -0.388 37.358 38.000 -0.422 0.000 1.051 755 I HN 0.102 nan 8.210 nan 0.000 0.409 756 F N 1.825 121.761 119.950 -0.024 0.000 2.269 756 F HA -0.149 4.298 4.527 -0.133 0.000 0.301 756 F C 2.396 178.284 175.800 0.147 0.000 1.082 756 F CA 0.927 58.974 58.000 0.079 0.000 1.360 756 F CB -0.383 38.605 39.000 -0.021 0.000 1.041 756 F HN -0.008 nan 8.300 nan 0.000 0.512 757 A N -0.369 122.489 122.820 0.064 0.000 1.873 757 A HA -0.210 4.000 4.320 -0.184 0.000 0.215 757 A C 2.257 179.847 177.584 0.011 0.000 1.186 757 A CA 1.684 53.733 52.037 0.020 0.000 0.616 757 A CB -0.884 18.154 19.000 0.064 0.000 0.823 757 A HN 0.473 nan 8.150 nan 0.000 0.442 758 E N -1.784 118.445 120.200 0.048 0.000 2.208 758 E HA -0.116 4.123 4.350 -0.184 0.000 0.193 758 E C 1.593 178.241 176.600 0.080 0.000 0.988 758 E CA 0.494 56.928 56.400 0.056 0.000 0.828 758 E CB -0.137 29.608 29.700 0.075 0.000 0.763 758 E HN 0.522 nan 8.360 nan 0.000 0.478 759 F N 1.245 121.151 119.950 -0.074 0.000 2.186 759 F HA -0.090 4.354 4.527 -0.138 0.000 0.299 759 F C 2.245 177.976 175.800 -0.115 0.000 1.090 759 F CA 1.718 59.675 58.000 -0.072 0.000 1.307 759 F CB -0.254 38.713 39.000 -0.054 0.000 1.019 759 F HN 0.000 nan 8.300 nan 0.000 0.489 760 T N -2.783 111.766 114.554 -0.008 0.000 3.223 760 T HA 0.140 4.379 4.350 -0.184 0.000 0.259 760 T C 0.209 174.912 174.700 0.005 0.000 1.015 760 T CA -0.137 61.934 62.100 -0.049 0.000 0.908 760 T CB -0.223 68.534 68.868 -0.184 0.000 1.054 760 T HN 0.152 nan 8.240 nan 0.000 0.567 761 E N 0.837 121.054 120.200 0.028 0.000 2.228 761 E HA -0.250 3.990 4.350 -0.184 0.000 0.213 761 E C 1.273 177.875 176.600 0.003 0.000 1.282 761 E CA 0.884 57.297 56.400 0.022 0.000 0.707 761 E CB -1.894 27.823 29.700 0.029 0.000 1.150 761 E HN 1.052 nan 8.360 nan 0.000 0.362 762 G N 0.588 109.387 108.800 -0.003 0.000 2.270 762 G HA2 -0.496 3.354 3.960 -0.184 0.000 0.268 762 G HA3 -0.496 3.354 3.960 -0.184 0.000 0.268 762 G C 1.011 175.891 174.900 -0.033 0.000 0.982 762 G CA 1.445 46.539 45.100 -0.010 0.000 0.628 762 G HN 0.482 nan 8.290 nan 0.000 0.544 763 K N -0.633 119.742 120.400 -0.043 0.000 2.173 763 K HA -0.108 4.102 4.320 -0.184 0.000 0.207 763 K C 0.074 176.530 176.600 -0.241 0.000 1.046 763 K CA 1.397 57.613 56.287 -0.118 0.000 0.929 763 K CB -0.156 32.288 32.500 -0.093 0.000 0.720 763 K HN 0.491 nan 8.250 nan 0.000 0.453 764 Y N 0.163 120.504 120.300 0.069 0.000 2.426 764 Y HA 0.117 4.606 4.550 -0.102 0.000 0.325 764 Y C 0.972 176.927 175.900 0.092 0.000 0.989 764 Y CA -0.618 57.577 58.100 0.157 0.000 1.284 764 Y CB 1.796 40.419 38.460 0.272 0.000 1.104 764 Y HN 0.053 nan 8.280 nan 0.000 0.481 765 S N 0.781 116.577 115.700 0.160 0.000 2.399 765 S HA -0.107 4.253 4.470 -0.184 0.000 0.231 765 S C 0.486 175.170 174.600 0.140 0.000 1.022 765 S CA 1.270 59.532 58.200 0.102 0.000 0.983 765 S CB 0.184 63.405 63.200 0.035 0.000 0.803 765 S HN 0.778 nan 8.310 nan 0.000 0.480 766 E N -0.994 119.326 120.200 0.200 0.000 2.437 766 E HA 0.545 4.785 4.350 -0.184 0.000 0.280 766 E C -2.144 174.575 176.600 0.197 0.000 1.044 766 E CA -1.022 55.480 56.400 0.170 0.000 0.826 766 E CB 1.875 31.636 29.700 0.103 0.000 1.358 766 E HN 0.004 nan 8.360 nan 0.000 0.459 767 V N 2.148 122.135 119.914 0.122 0.000 2.443 767 V HA 0.357 4.366 4.120 -0.184 0.000 0.293 767 V C -0.552 175.601 176.094 0.098 0.000 1.021 767 V CA -0.765 61.584 62.300 0.083 0.000 0.848 767 V CB 1.462 33.253 31.823 -0.053 0.000 0.998 767 V HN 0.514 nan 8.190 nan 0.000 0.424 768 V N 5.702 125.710 119.914 0.157 0.000 2.439 768 V HA 0.415 4.425 4.120 -0.184 0.000 0.282 768 V C -0.035 176.188 176.094 0.216 0.000 1.039 768 V CA -0.497 61.908 62.300 0.175 0.000 0.913 768 V CB 1.938 33.874 31.823 0.189 0.000 0.983 768 V HN 0.611 nan 8.190 nan 0.000 0.460 769 V N 6.123 126.135 119.914 0.163 0.000 2.257 769 V HA 0.443 4.453 4.120 -0.184 0.000 0.269 769 V C 0.274 176.437 176.094 0.116 0.000 1.040 769 V CA -0.512 61.869 62.300 0.136 0.000 0.813 769 V CB 0.659 32.553 31.823 0.119 0.000 1.065 769 V HN 0.819 nan 8.190 nan 0.000 0.457 770 R N 2.387 122.985 120.500 0.164 0.000 2.607 770 R HA 0.856 5.086 4.340 -0.184 0.000 0.261 770 R C -0.005 176.350 176.300 0.091 0.000 1.051 770 R CA -0.189 55.994 56.100 0.139 0.000 1.110 770 R CB 1.487 31.917 30.300 0.215 0.000 1.158 770 R HN 0.720 nan 8.270 nan 0.000 0.543 771 A N 0.936 123.796 122.820 0.066 0.000 2.340 771 A HA 0.416 4.626 4.320 -0.184 0.000 0.331 771 A C -0.760 176.851 177.584 0.045 0.000 1.140 771 A CA -0.435 51.626 52.037 0.040 0.000 0.801 771 A CB 1.242 20.256 19.000 0.023 0.000 1.234 771 A HN 0.742 nan 8.150 nan 0.000 0.469 772 E N 0.711 120.928 120.200 0.029 0.000 3.254 772 E HA 0.194 4.434 4.350 -0.184 0.000 0.184 772 E C -0.991 175.617 176.600 0.012 0.000 0.967 772 E CA -0.229 56.188 56.400 0.029 0.000 1.311 772 E CB 0.618 30.342 29.700 0.040 0.000 1.071 772 E HN 0.826 nan 8.360 nan 0.000 0.456 773 E N 1.515 121.719 120.200 0.007 0.000 6.993 773 E HA -0.245 3.995 4.350 -0.184 0.000 0.276 773 E C -0.471 176.126 176.600 -0.006 0.000 1.113 773 E CA 0.981 57.381 56.400 0.001 0.000 1.400 773 E CB -1.933 27.769 29.700 0.003 0.000 0.936 773 E HN 0.523 nan 8.360 nan 0.000 0.285 774 N N 1.949 120.643 118.700 -0.010 0.000 2.714 774 N HA -0.305 4.325 4.740 -0.184 0.000 0.250 774 N C -0.553 174.943 175.510 -0.024 0.000 1.117 774 N CA 1.175 54.215 53.050 -0.016 0.000 0.719 774 N CB -0.448 38.031 38.487 -0.013 0.000 1.081 774 N HN 0.610 nan 8.380 nan 0.000 0.557 775 K N 0.434 120.818 120.400 -0.026 0.000 2.545 775 K HA 0.172 4.382 4.320 -0.184 0.000 0.291 775 K C -1.186 175.390 176.600 -0.040 0.000 1.093 775 K CA -0.375 55.889 56.287 -0.039 0.000 1.012 775 K CB 0.974 33.453 32.500 -0.035 0.000 1.354 775 K HN -0.055 nan 8.250 nan 0.000 0.460 776 V N 3.988 123.866 119.914 -0.060 0.000 2.732 776 V HA 0.453 4.463 4.120 -0.184 0.000 0.297 776 V C 0.331 176.366 176.094 -0.099 0.000 1.060 776 V CA -0.397 61.866 62.300 -0.062 0.000 1.038 776 V CB 1.192 32.965 31.823 -0.084 0.000 1.003 776 V HN 0.575 nan 8.190 nan 0.000 0.481 777 R N 3.252 123.706 120.500 -0.077 0.000 2.494 777 R HA 0.613 4.843 4.340 -0.184 0.000 0.305 777 R C -1.516 174.607 176.300 -0.296 0.000 0.959 777 R CA -0.830 55.139 56.100 -0.217 0.000 0.864 777 R CB 1.735 31.976 30.300 -0.098 0.000 1.159 777 R HN 0.400 nan 8.270 nan 0.000 0.446 778 L N 4.101 125.020 121.223 -0.506 0.000 2.322 778 L HA 0.570 4.800 4.340 -0.184 0.000 0.281 778 L C -0.526 175.998 176.870 -0.576 0.000 1.014 778 L CA -0.192 54.445 54.840 -0.339 0.000 0.815 778 L CB 0.768 42.689 42.059 -0.229 0.000 1.247 778 L HN 0.412 nan 8.230 nan 0.000 0.421 779 F N 1.559 121.509 119.950 0.002 0.000 2.593 779 F HA 0.803 5.231 4.527 -0.165 0.000 0.320 779 F C 0.028 175.832 175.800 0.007 0.000 1.060 779 F CA -1.186 56.814 58.000 -0.001 0.000 0.940 779 F CB 2.053 41.057 39.000 0.007 0.000 1.268 779 F HN 0.224 nan 8.300 nan 0.000 0.475 780 V N -0.316 119.723 119.914 0.208 0.000 2.555 780 V HA 0.739 4.749 4.120 -0.184 0.000 0.302 780 V C -0.921 175.318 176.094 0.243 0.000 1.038 780 V CA -0.937 61.480 62.300 0.195 0.000 0.887 780 V CB 1.325 33.214 31.823 0.110 0.000 0.991 780 V HN 0.516 nan 8.190 nan 0.000 0.434 781 V N 5.153 125.228 119.914 0.267 0.000 2.368 781 V HA 0.317 4.327 4.120 -0.184 0.000 0.266 781 V C -0.514 175.729 176.094 0.248 0.000 1.045 781 V CA 0.006 62.419 62.300 0.188 0.000 0.899 781 V CB 0.576 32.469 31.823 0.116 0.000 1.006 781 V HN 0.998 nan 8.190 nan 0.000 0.470 782 W N 4.362 125.622 121.300 -0.067 0.000 2.587 782 W HA 0.489 5.045 4.660 -0.174 0.000 0.324 782 W C 0.517 176.960 176.519 -0.127 0.000 1.040 782 W CA -0.845 56.404 57.345 -0.160 0.000 1.222 782 W CB 0.999 30.245 29.460 -0.356 0.000 1.381 782 W HN 0.736 nan 8.180 nan 0.000 0.483 783 E N 4.142 123.800 120.200 -0.904 0.000 2.197 783 E HA -0.252 3.987 4.350 -0.184 0.000 0.184 783 E C 1.229 177.640 176.600 -0.315 0.000 1.439 783 E CA 1.143 57.099 56.400 -0.739 0.000 0.688 783 E CB -1.113 27.963 29.700 -1.041 0.000 1.090 783 E HN 1.130 nan 8.360 nan 0.000 0.341 784 G N 0.531 109.205 108.800 -0.209 0.000 2.216 784 G HA2 -0.391 3.458 3.960 -0.184 0.000 0.269 784 G HA3 -0.391 3.458 3.960 -0.184 0.000 0.269 784 G C 0.243 175.107 174.900 -0.061 0.000 0.981 784 G CA 1.456 46.491 45.100 -0.108 0.000 0.658 784 G HN 0.363 nan 8.290 nan 0.000 0.539 785 K N 0.313 120.687 120.400 -0.044 0.000 2.318 785 K HA 0.442 4.652 4.320 -0.184 0.000 0.249 785 K C -0.213 176.387 176.600 0.001 0.000 0.942 785 K CA -0.788 55.489 56.287 -0.016 0.000 0.808 785 K CB 1.877 34.378 32.500 0.003 0.000 1.189 785 K HN 0.260 nan 8.250 nan 0.000 0.428 786 E N 2.659 122.846 120.200 -0.023 0.000 2.376 786 E HA 0.031 4.271 4.350 -0.184 0.000 0.266 786 E C -0.460 176.148 176.600 0.014 0.000 1.009 786 E CA 0.068 56.462 56.400 -0.010 0.000 0.902 786 E CB 0.586 30.198 29.700 -0.147 0.000 0.972 786 E HN 0.129 nan 8.360 nan 0.000 0.439 787 R N 3.961 124.502 120.500 0.068 0.000 2.686 787 R HA 0.422 4.651 4.340 -0.184 0.000 0.286 787 R C -2.534 173.920 176.300 0.257 0.000 0.969 787 R CA -2.502 53.622 56.100 0.040 0.000 0.898 787 R CB 0.902 30.903 30.300 -0.499 0.000 1.183 787 R HN 0.413 nan 8.270 nan 0.000 0.456 788 P HA 0.116 nan 4.420 nan 0.000 0.272 788 P C 0.875 178.216 177.300 0.068 0.000 1.240 788 P CA -0.388 62.814 63.100 0.170 0.000 0.791 788 P CB 0.918 32.714 31.700 0.159 0.000 0.978 789 L N 0.791 121.962 121.223 -0.087 0.000 2.261 789 L HA -0.173 4.057 4.340 -0.184 0.000 0.216 789 L C 2.407 179.262 176.870 -0.025 0.000 1.114 789 L CA 2.261 57.050 54.840 -0.084 0.000 0.777 789 L CB -1.420 40.539 42.059 -0.168 0.000 0.910 789 L HN 0.519 nan 8.230 nan 0.000 0.440 790 T N -3.384 111.171 114.554 0.002 0.000 2.929 790 T HA -0.236 4.004 4.350 -0.184 0.000 0.271 790 T C 1.612 176.327 174.700 0.025 0.000 1.085 790 T CA 0.679 62.776 62.100 -0.004 0.000 1.125 790 T CB -0.602 68.266 68.868 -0.000 0.000 0.874 790 T HN 0.231 nan 8.240 nan 0.000 0.494 791 F N 1.933 121.854 119.950 -0.049 0.000 2.161 791 F HA 0.186 4.584 4.527 -0.214 0.000 0.300 791 F C 0.901 176.666 175.800 -0.057 0.000 1.089 791 F CA 0.428 58.401 58.000 -0.046 0.000 1.282 791 F CB -0.351 38.655 39.000 0.011 0.000 1.010 791 F HN 0.096 nan 8.300 nan 0.000 0.485 792 L N 0.110 121.399 121.223 0.110 0.000 2.476 792 L HA 0.127 4.356 4.340 -0.184 0.000 0.264 792 L C 0.934 177.772 176.870 -0.053 0.000 1.224 792 L CA -0.283 54.574 54.840 0.028 0.000 0.821 792 L CB 0.224 42.250 42.059 -0.056 0.000 1.101 792 L HN 0.049 nan 8.230 nan 0.000 0.488 793 S N -0.009 115.674 115.700 -0.028 0.000 2.693 793 S HA 0.334 4.694 4.470 -0.184 0.000 0.276 793 S C 1.099 175.657 174.600 -0.069 0.000 1.192 793 S CA -0.254 57.914 58.200 -0.052 0.000 0.994 793 S CB 1.407 64.597 63.200 -0.017 0.000 1.012 793 S HN 0.751 nan 8.310 nan 0.000 0.550 794 G N 0.542 109.288 108.800 -0.089 0.000 2.440 794 G HA2 -0.010 3.840 3.960 -0.184 0.000 0.218 794 G HA3 -0.010 3.840 3.960 -0.184 0.000 0.218 794 G C 1.323 176.144 174.900 -0.133 0.000 1.154 794 G CA 0.652 45.654 45.100 -0.162 0.000 0.767 794 G HN 1.030 nan 8.290 nan 0.000 0.552 795 G N 0.243 109.027 108.800 -0.027 0.000 2.422 795 G HA2 -0.061 3.789 3.960 -0.184 0.000 0.218 795 G HA3 -0.061 3.789 3.960 -0.184 0.000 0.218 795 G C 1.588 176.465 174.900 -0.038 0.000 1.140 795 G CA 0.942 46.052 45.100 0.017 0.000 0.775 795 G HN 0.515 nan 8.290 nan 0.000 0.545 796 E N -0.163 120.025 120.200 -0.020 0.000 2.150 796 E HA -0.032 4.208 4.350 -0.184 0.000 0.193 796 E C 2.654 179.241 176.600 -0.021 0.000 0.985 796 E CA 0.293 56.701 56.400 0.014 0.000 0.814 796 E CB -0.034 29.713 29.700 0.078 0.000 0.752 796 E HN 0.300 nan 8.360 nan 0.000 0.466 797 R N 0.164 120.610 120.500 -0.090 0.000 2.073 797 R HA -0.140 4.090 4.340 -0.184 0.000 0.234 797 R C 2.168 178.395 176.300 -0.123 0.000 1.134 797 R CA 1.045 57.063 56.100 -0.137 0.000 0.952 797 R CB -0.179 30.026 30.300 -0.159 0.000 0.850 797 R HN 0.103 nan 8.270 nan 0.000 0.433 798 I N 0.640 121.147 120.570 -0.105 0.000 2.286 798 I HA -0.238 3.822 4.170 -0.184 0.000 0.248 798 I C 2.324 178.390 176.117 -0.085 0.000 1.115 798 I CA 1.365 62.631 61.300 -0.058 0.000 1.392 798 I CB -0.556 37.457 38.000 0.021 0.000 1.065 798 I HN 0.173 nan 8.210 nan 0.000 0.418 799 A N -0.286 122.412 122.820 -0.202 0.000 1.898 799 A HA -0.172 4.038 4.320 -0.184 0.000 0.216 799 A C 2.248 179.798 177.584 -0.056 0.000 1.181 799 A CA 1.468 53.221 52.037 -0.473 0.000 0.620 799 A CB -0.928 17.567 19.000 -0.841 0.000 0.819 799 A HN 0.378 nan 8.150 nan 0.000 0.442 800 L N 0.029 121.209 121.223 -0.072 0.000 2.201 800 L HA 0.028 4.257 4.340 -0.184 0.000 0.212 800 L C 2.282 179.116 176.870 -0.060 0.000 1.105 800 L CA 1.970 56.584 54.840 -0.376 0.000 0.775 800 L CB -0.772 40.822 42.059 -0.776 0.000 0.913 800 L HN 0.296 nan 8.230 nan 0.000 0.440 801 G N -0.754 108.037 108.800 -0.015 0.000 2.394 801 G HA2 -0.153 3.697 3.960 -0.184 0.000 0.215 801 G HA3 -0.153 3.697 3.960 -0.184 0.000 0.215 801 G C 1.433 176.401 174.900 0.113 0.000 1.165 801 G CA 0.525 45.659 45.100 0.056 0.000 0.784 801 G HN 0.274 nan 8.290 nan 0.000 0.535 802 L N 1.366 122.664 121.223 0.125 0.000 2.083 802 L HA 0.016 4.245 4.340 -0.184 0.000 0.209 802 L C 3.268 180.245 176.870 0.178 0.000 1.083 802 L CA 1.745 56.699 54.840 0.191 0.000 0.752 802 L CB -1.377 40.886 42.059 0.340 0.000 0.899 802 L HN 0.327 nan 8.230 nan 0.000 0.433 803 A N -1.003 121.925 122.820 0.181 0.000 1.902 803 A HA -0.232 3.978 4.320 -0.184 0.000 0.217 803 A C 2.181 179.714 177.584 -0.085 0.000 1.181 803 A CA 1.435 53.504 52.037 0.054 0.000 0.623 803 A CB -0.787 18.255 19.000 0.071 0.000 0.818 803 A HN 0.294 nan 8.150 nan 0.000 0.443 804 F N -0.364 119.570 119.950 -0.028 0.000 2.146 804 F HA -0.095 4.296 4.527 -0.228 0.000 0.298 804 F C 2.485 178.272 175.800 -0.020 0.000 1.096 804 F CA 1.756 59.728 58.000 -0.048 0.000 1.275 804 F CB -0.282 38.669 39.000 -0.082 0.000 1.008 804 F HN 0.062 nan 8.300 nan 0.000 0.480 805 R N 0.190 120.805 120.500 0.192 0.000 2.083 805 R HA -0.131 4.099 4.340 -0.184 0.000 0.237 805 R C 2.277 178.634 176.300 0.095 0.000 1.137 805 R CA 1.283 57.458 56.100 0.125 0.000 0.951 805 R CB -0.951 29.410 30.300 0.101 0.000 0.851 805 R HN 0.267 nan 8.270 nan 0.000 0.434 806 L N -0.711 120.553 121.223 0.068 0.000 2.056 806 L HA -0.100 4.129 4.340 -0.184 0.000 0.207 806 L C 2.399 179.294 176.870 0.041 0.000 1.078 806 L CA 1.310 56.178 54.840 0.047 0.000 0.749 806 L CB -0.663 41.398 42.059 0.003 0.000 0.901 806 L HN 0.271 nan 8.230 nan 0.000 0.433 807 A N -0.101 122.718 122.820 -0.002 0.000 1.883 807 A HA -0.310 3.900 4.320 -0.184 0.000 0.217 807 A C 2.247 179.887 177.584 0.094 0.000 1.186 807 A CA 2.234 54.273 52.037 0.003 0.000 0.624 807 A CB -0.524 18.414 19.000 -0.104 0.000 0.822 807 A HN 0.377 nan 8.150 nan 0.000 0.444 808 M N 0.264 119.932 119.600 0.114 0.000 2.084 808 M HA -0.133 4.236 4.480 -0.184 0.000 0.259 808 M C 2.192 178.589 176.300 0.161 0.000 1.072 808 M CA 2.619 58.005 55.300 0.143 0.000 1.107 808 M CB -0.734 31.942 32.600 0.128 0.000 1.299 808 M HN 0.276 nan 8.290 nan 0.000 0.413 809 S N 0.503 116.275 115.700 0.120 0.000 2.383 809 S HA -0.142 4.218 4.470 -0.184 0.000 0.229 809 S C 1.886 176.554 174.600 0.112 0.000 1.030 809 S CA 1.659 59.922 58.200 0.104 0.000 1.002 809 S CB -0.708 62.542 63.200 0.084 0.000 0.829 809 S HN 0.531 nan 8.310 nan 0.000 0.467 810 L N -0.405 120.893 121.223 0.126 0.000 1.994 810 L HA -0.145 4.085 4.340 -0.184 0.000 0.208 810 L C 2.325 179.280 176.870 0.142 0.000 1.071 810 L CA 1.741 56.658 54.840 0.128 0.000 0.745 810 L CB -0.620 41.526 42.059 0.144 0.000 0.892 810 L HN 0.324 nan 8.230 nan 0.000 0.431 811 Y N 0.623 120.951 120.300 0.047 0.000 2.193 811 Y HA -0.225 4.217 4.550 -0.180 0.000 0.285 811 Y C 1.976 177.898 175.900 0.037 0.000 1.166 811 Y CA 1.520 59.645 58.100 0.042 0.000 1.181 811 Y CB -0.050 38.437 38.460 0.044 0.000 0.976 811 Y HN 0.066 nan 8.280 nan 0.000 0.520 812 L N -0.342 120.953 121.223 0.120 0.000 2.628 812 L HA 0.238 4.468 4.340 -0.184 0.000 0.229 812 L C 2.293 179.167 176.870 0.006 0.000 1.137 812 L CA 0.358 55.217 54.840 0.030 0.000 0.909 812 L CB -0.533 41.590 42.059 0.107 0.000 1.137 812 L HN 0.211 nan 8.230 nan 0.000 0.470 813 A N 0.793 123.620 122.820 0.012 0.000 2.084 813 A HA -0.156 4.054 4.320 -0.184 0.000 0.221 813 A C 2.249 179.829 177.584 -0.006 0.000 1.161 813 A CA 1.949 53.994 52.037 0.014 0.000 0.653 813 A CB -0.606 18.408 19.000 0.023 0.000 0.802 813 A HN 0.477 nan 8.150 nan 0.000 0.457 814 G N -1.217 107.563 108.800 -0.033 0.000 2.486 814 G HA2 -0.003 3.847 3.960 -0.184 0.000 0.210 814 G HA3 -0.003 3.847 3.960 -0.184 0.000 0.210 814 G C 1.432 176.316 174.900 -0.026 0.000 1.168 814 G CA 0.658 45.737 45.100 -0.034 0.000 0.820 814 G HN 0.583 nan 8.290 nan 0.000 0.544 815 E N -0.377 119.805 120.200 -0.030 0.000 2.170 815 E HA 0.148 4.388 4.350 -0.184 0.000 0.191 815 E C 2.206 178.806 176.600 0.000 0.000 0.981 815 E CA 0.321 56.712 56.400 -0.016 0.000 0.830 815 E CB 0.179 29.868 29.700 -0.018 0.000 0.775 815 E HN 0.438 nan 8.360 nan 0.000 0.470 816 I N -0.832 119.743 120.570 0.008 0.000 3.132 816 I HA -0.035 4.025 4.170 -0.184 0.000 0.255 816 I C 0.869 176.996 176.117 0.018 0.000 1.118 816 I CA 0.141 61.451 61.300 0.018 0.000 1.463 816 I CB 0.409 38.428 38.000 0.031 0.000 1.356 816 I HN -0.149 nan 8.210 nan 0.000 0.463 817 S N 0.644 116.356 115.700 0.020 0.000 3.127 817 S HA -0.183 4.176 4.470 -0.184 0.000 0.281 817 S C -0.142 174.474 174.600 0.026 0.000 1.293 817 S CA 0.877 59.090 58.200 0.021 0.000 1.156 817 S CB -1.315 61.893 63.200 0.013 0.000 1.389 817 S HN 0.368 nan 8.310 nan 0.000 0.672 818 L N 0.574 121.814 121.223 0.029 0.000 2.431 818 L HA 0.903 5.133 4.340 -0.184 0.000 0.266 818 L C -1.310 175.581 176.870 0.036 0.000 0.978 818 L CA -0.711 54.147 54.840 0.029 0.000 0.822 818 L CB 1.836 43.908 42.059 0.022 0.000 1.310 818 L HN 0.153 nan 8.230 nan 0.000 0.409 819 L N 5.505 126.751 121.223 0.038 0.000 2.436 819 L HA 0.708 4.938 4.340 -0.184 0.000 0.268 819 L C -1.638 175.255 176.870 0.037 0.000 0.974 819 L CA -0.156 54.709 54.840 0.042 0.000 0.826 819 L CB 1.920 44.010 42.059 0.051 0.000 1.291 819 L HN 0.595 nan 8.230 nan 0.000 0.406 820 I N 6.201 126.792 120.570 0.034 0.000 2.411 820 I HA 0.404 4.463 4.170 -0.184 0.000 0.284 820 I C -1.006 175.130 176.117 0.033 0.000 1.012 820 I CA -0.404 60.914 61.300 0.030 0.000 1.119 820 I CB 1.547 39.562 38.000 0.024 0.000 1.261 820 I HN 0.421 nan 8.210 nan 0.000 0.448 821 L N 5.486 126.730 121.223 0.034 0.000 2.313 821 L HA 0.470 4.700 4.340 -0.184 0.000 0.283 821 L C -0.687 176.201 176.870 0.030 0.000 1.013 821 L CA -0.501 54.361 54.840 0.036 0.000 0.816 821 L CB 1.901 43.986 42.059 0.044 0.000 1.236 821 L HN 0.499 nan 8.230 nan 0.000 0.419 822 D N 5.116 125.533 120.400 0.029 0.000 2.441 822 D HA 0.134 4.664 4.640 -0.184 0.000 0.231 822 D C -0.583 175.732 176.300 0.025 0.000 1.073 822 D CA -0.023 53.991 54.000 0.025 0.000 0.850 822 D CB 0.751 41.566 40.800 0.026 0.000 1.062 822 D HN 0.388 nan 8.370 nan 0.000 0.524 823 E N 3.180 123.385 120.200 0.008 0.000 3.439 823 E HA -0.129 4.111 4.350 -0.184 0.000 0.149 823 E C -1.987 174.620 176.600 0.012 0.000 1.846 823 E CA 0.124 56.517 56.400 -0.012 0.000 0.770 823 E CB -0.571 29.133 29.700 0.006 0.000 1.082 823 E HN 0.517 nan 8.360 nan 0.000 0.357 824 P HA -0.031 nan 4.420 nan 0.000 0.245 824 P C 1.015 178.358 177.300 0.071 0.000 1.203 824 P CA 0.855 63.989 63.100 0.058 0.000 0.792 824 P CB 0.234 31.976 31.700 0.070 0.000 0.997 825 T N -3.877 110.688 114.554 0.018 0.000 3.081 825 T HA 0.173 4.413 4.350 -0.184 0.000 0.250 825 T C -1.441 173.281 174.700 0.037 0.000 1.100 825 T CA -0.781 61.337 62.100 0.031 0.000 1.038 825 T CB -1.658 67.196 68.868 -0.023 0.000 0.962 825 T HN 0.152 nan 8.240 nan 0.000 0.516 826 P HA -0.052 nan 4.420 nan 0.000 0.266 826 P C -0.299 177.020 177.300 0.031 0.000 1.195 826 P CA 0.328 63.387 63.100 -0.069 0.000 0.768 826 P CB 0.192 31.855 31.700 -0.062 0.000 0.838 827 Y N -1.872 118.449 120.300 0.036 0.000 4.784 827 Y HA -0.260 4.203 4.550 -0.146 0.000 0.278 827 Y C 0.929 176.841 175.900 0.019 0.000 0.980 827 Y CA 0.466 58.578 58.100 0.020 0.000 1.845 827 Y CB -2.138 36.324 38.460 0.003 0.000 1.177 827 Y HN 0.257 nan 8.280 nan 0.000 0.460 828 L N 3.160 124.460 121.223 0.128 0.000 2.331 828 L HA 0.231 4.460 4.340 -0.184 0.000 0.278 828 L C 0.753 177.673 176.870 0.084 0.000 1.106 828 L CA -0.350 54.552 54.840 0.103 0.000 0.824 828 L CB 0.383 42.513 42.059 0.117 0.000 1.142 828 L HN 0.129 nan 8.230 nan 0.000 0.443 829 D N 1.564 122.012 120.400 0.080 0.000 2.414 829 D HA -0.003 4.527 4.640 -0.184 0.000 0.259 829 D C 0.771 177.113 176.300 0.070 0.000 1.269 829 D CA -0.431 53.609 54.000 0.066 0.000 1.028 829 D CB 0.587 41.422 40.800 0.060 0.000 1.093 829 D HN 0.462 nan 8.370 nan 0.000 0.545 830 E N -0.918 119.317 120.200 0.059 0.000 2.118 830 E HA -0.250 3.989 4.350 -0.184 0.000 0.195 830 E C 1.506 178.146 176.600 0.066 0.000 0.992 830 E CA 1.350 57.784 56.400 0.057 0.000 0.804 830 E CB 0.047 29.773 29.700 0.044 0.000 0.741 830 E HN 0.520 nan 8.360 nan 0.000 0.458 831 E N 0.639 120.882 120.200 0.070 0.000 2.072 831 E HA -0.131 4.109 4.350 -0.184 0.000 0.190 831 E C 1.922 178.592 176.600 0.117 0.000 0.982 831 E CA 0.936 57.383 56.400 0.079 0.000 0.803 831 E CB 0.068 29.811 29.700 0.071 0.000 0.755 831 E HN -0.096 nan 8.360 nan 0.000 0.453 832 R N -0.191 120.394 120.500 0.142 0.000 2.189 832 R HA 0.113 4.343 4.340 -0.184 0.000 0.223 832 R C 2.110 178.583 176.300 0.289 0.000 1.092 832 R CA 0.970 57.215 56.100 0.242 0.000 0.989 832 R CB -0.127 30.270 30.300 0.163 0.000 0.876 832 R HN 0.050 nan 8.270 nan 0.000 0.457 833 R N -0.518 120.085 120.500 0.172 0.000 2.119 833 R HA 0.082 4.311 4.340 -0.184 0.000 0.222 833 R C 1.915 178.272 176.300 0.095 0.000 1.088 833 R CA 1.072 57.254 56.100 0.136 0.000 0.984 833 R CB 0.100 30.454 30.300 0.091 0.000 0.884 833 R HN 0.082 nan 8.270 nan 0.000 0.447 834 R N -0.283 120.265 120.500 0.081 0.000 2.090 834 R HA -0.063 4.166 4.340 -0.184 0.000 0.228 834 R C 2.009 178.326 176.300 0.029 0.000 1.110 834 R CA 0.950 57.078 56.100 0.047 0.000 0.973 834 R CB -0.062 30.264 30.300 0.043 0.000 0.869 834 R HN -0.080 nan 8.270 nan 0.000 0.440 835 K N 1.293 121.727 120.400 0.057 0.000 2.057 835 K HA -0.114 4.096 4.320 -0.184 0.000 0.206 835 K C 1.907 178.399 176.600 -0.181 0.000 1.050 835 K CA 0.798 57.077 56.287 -0.013 0.000 0.935 835 K CB -0.478 32.085 32.500 0.104 0.000 0.715 835 K HN 0.002 nan 8.250 nan 0.000 0.439 836 L N 0.879 122.033 121.223 -0.114 0.000 2.043 836 L HA -0.137 4.093 4.340 -0.184 0.000 0.212 836 L C 1.827 178.621 176.870 -0.127 0.000 1.075 836 L CA 1.753 56.469 54.840 -0.206 0.000 0.752 836 L CB -0.450 41.656 42.059 0.079 0.000 0.891 836 L HN 0.254 nan 8.230 nan 0.000 0.432 837 I N -0.913 119.628 120.570 -0.049 0.000 2.264 837 I HA -0.324 3.736 4.170 -0.184 0.000 0.248 837 I C 2.154 178.244 176.117 -0.045 0.000 1.111 837 I CA 1.755 63.036 61.300 -0.032 0.000 1.382 837 I CB -0.735 37.258 38.000 -0.010 0.000 1.060 837 I HN 0.335 nan 8.210 nan 0.000 0.418 838 T N 0.941 115.458 114.554 -0.062 0.000 2.821 838 T HA -0.047 4.192 4.350 -0.184 0.000 0.267 838 T C 1.872 176.544 174.700 -0.046 0.000 1.046 838 T CA 1.104 63.172 62.100 -0.053 0.000 1.139 838 T CB -0.161 68.678 68.868 -0.048 0.000 0.871 838 T HN 0.274 nan 8.240 nan 0.000 0.454 839 I N 0.483 120.995 120.570 -0.096 0.000 2.830 839 I HA -0.082 3.978 4.170 -0.184 0.000 0.263 839 I C 2.252 178.406 176.117 0.060 0.000 1.230 839 I CA 0.921 62.216 61.300 -0.009 0.000 1.480 839 I CB -0.263 37.556 38.000 -0.302 0.000 1.095 839 I HN 0.293 nan 8.210 nan 0.000 0.455 840 M N -0.134 119.463 119.600 -0.006 0.000 2.134 840 M HA -0.158 4.211 4.480 -0.184 0.000 0.262 840 M C 2.175 178.480 176.300 0.009 0.000 1.076 840 M CA 1.507 56.817 55.300 0.016 0.000 1.143 840 M CB -0.271 32.329 32.600 0.001 0.000 1.346 840 M HN -0.033 nan 8.290 nan 0.000 0.421 841 E N 0.381 120.571 120.200 -0.017 0.000 2.265 841 E HA -0.122 4.118 4.350 -0.184 0.000 0.196 841 E C 1.834 178.392 176.600 -0.070 0.000 0.996 841 E CA 1.247 57.625 56.400 -0.037 0.000 0.832 841 E CB 0.167 29.843 29.700 -0.041 0.000 0.756 841 E HN 0.289 nan 8.360 nan 0.000 0.491 842 R N -2.002 118.444 120.500 -0.090 0.000 2.146 842 R HA 0.095 4.325 4.340 -0.184 0.000 0.206 842 R C 1.173 177.224 176.300 -0.416 0.000 1.049 842 R CA 0.858 56.797 56.100 -0.269 0.000 1.029 842 R CB 0.205 30.287 30.300 -0.365 0.000 0.949 842 R HN 0.242 nan 8.270 nan 0.000 0.471 843 Y N -0.815 119.467 120.300 -0.031 0.000 2.664 843 Y HA 0.170 4.616 4.550 -0.173 0.000 0.278 843 Y C 1.882 177.779 175.900 -0.004 0.000 1.130 843 Y CA -0.178 57.914 58.100 -0.014 0.000 1.260 843 Y CB -0.062 38.390 38.460 -0.013 0.000 1.369 843 Y HN -0.149 nan 8.280 nan 0.000 0.499 844 L N 0.610 121.933 121.223 0.165 0.000 2.127 844 L HA -0.251 3.979 4.340 -0.184 0.000 0.211 844 L C 1.844 178.751 176.870 0.063 0.000 1.089 844 L CA 1.644 56.542 54.840 0.098 0.000 0.757 844 L CB -0.247 41.853 42.059 0.069 0.000 0.899 844 L HN 0.253 nan 8.230 nan 0.000 0.434 845 K N -0.468 119.954 120.400 0.036 0.000 2.439 845 K HA -0.102 4.108 4.320 -0.184 0.000 0.197 845 K C 1.575 178.184 176.600 0.014 0.000 1.041 845 K CA 0.480 56.776 56.287 0.015 0.000 0.970 845 K CB 0.188 32.681 32.500 -0.012 0.000 0.773 845 K HN 0.200 nan 8.250 nan 0.000 0.479 846 K N 0.501 120.916 120.400 0.025 0.000 2.459 846 K HA 0.086 4.296 4.320 -0.184 0.000 0.193 846 K C 0.687 177.310 176.600 0.038 0.000 1.030 846 K CA 0.413 56.715 56.287 0.024 0.000 1.026 846 K CB 0.148 32.668 32.500 0.034 0.000 0.809 846 K HN 0.164 nan 8.250 nan 0.000 0.504 847 I N 2.443 123.041 120.570 0.047 0.000 2.342 847 I HA 0.067 4.126 4.170 -0.184 0.000 0.291 847 I C -1.395 174.744 176.117 0.037 0.000 1.010 847 I CA -2.077 59.250 61.300 0.046 0.000 1.308 847 I CB 1.200 39.234 38.000 0.056 0.000 1.400 847 I HN -0.187 nan 8.210 nan 0.000 0.488 848 P HA -0.208 nan 4.420 nan 0.000 0.218 848 P C -0.075 177.243 177.300 0.031 0.000 1.154 848 P CA 1.396 64.511 63.100 0.026 0.000 0.872 848 P CB 0.157 31.868 31.700 0.019 0.000 0.790 849 Q N -0.993 118.825 119.800 0.031 0.000 2.284 849 Q HA 0.486 4.715 4.340 -0.184 0.000 0.269 849 Q C -2.064 173.958 176.000 0.036 0.000 1.026 849 Q CA -0.635 55.187 55.803 0.032 0.000 0.831 849 Q CB 2.053 30.802 28.738 0.020 0.000 1.322 849 Q HN -0.275 nan 8.270 nan 0.000 0.419 850 V N 5.280 125.219 119.914 0.042 0.000 2.577 850 V HA 0.536 4.546 4.120 -0.184 0.000 0.303 850 V C -0.611 175.507 176.094 0.040 0.000 1.042 850 V CA -0.555 61.771 62.300 0.043 0.000 0.872 850 V CB 1.940 33.791 31.823 0.048 0.000 0.998 850 V HN 0.733 nan 8.190 nan 0.000 0.423 851 I N 5.546 126.136 120.570 0.034 0.000 2.362 851 I HA 0.507 4.566 4.170 -0.184 0.000 0.289 851 I C -0.983 175.152 176.117 0.030 0.000 0.994 851 I CA -0.608 60.709 61.300 0.030 0.000 1.158 851 I CB 1.791 39.804 38.000 0.021 0.000 1.315 851 I HN 0.369 nan 8.210 nan 0.000 0.451 852 L N 7.560 128.801 121.223 0.030 0.000 2.365 852 L HA 0.652 4.882 4.340 -0.184 0.000 0.273 852 L C -0.904 175.977 176.870 0.019 0.000 1.000 852 L CA -0.530 54.325 54.840 0.026 0.000 0.819 852 L CB 2.059 44.134 42.059 0.027 0.000 1.284 852 L HN 0.265 nan 8.230 nan 0.000 0.418 853 V N 3.295 123.217 119.914 0.013 0.000 2.540 853 V HA 0.875 4.885 4.120 -0.184 0.000 0.302 853 V C -0.523 175.566 176.094 -0.009 0.000 1.035 853 V CA -0.283 62.023 62.300 0.010 0.000 0.873 853 V CB 1.880 33.713 31.823 0.016 0.000 0.992 853 V HN 0.820 nan 8.190 nan 0.000 0.428 854 S N 1.705 117.395 115.700 -0.017 0.000 2.567 854 S HA 0.359 4.719 4.470 -0.184 0.000 0.270 854 S C 0.208 174.784 174.600 -0.040 0.000 1.152 854 S CA -0.314 57.838 58.200 -0.079 0.000 0.835 854 S CB 1.377 64.508 63.200 -0.115 0.000 1.115 854 S HN 0.996 nan 8.310 nan 0.000 0.459 855 H N 0.787 119.865 119.070 0.013 0.000 2.563 855 H HA 0.233 4.678 4.556 -0.184 0.000 0.264 855 H C -0.127 175.207 175.328 0.010 0.000 0.957 855 H CA -0.126 55.927 56.048 0.008 0.000 1.173 855 H CB 0.037 29.800 29.762 0.002 0.000 1.420 855 H HN 0.445 nan 8.280 nan 0.000 0.551 856 D N 2.492 122.797 120.400 -0.159 0.000 2.374 856 D HA -0.012 4.518 4.640 -0.184 0.000 0.240 856 D C 0.936 177.244 176.300 0.014 0.000 1.229 856 D CA -0.129 53.861 54.000 -0.016 0.000 0.895 856 D CB 0.917 41.643 40.800 -0.124 0.000 1.046 856 D HN 0.215 nan 8.370 nan 0.000 0.498 857 E N 2.961 123.192 120.200 0.052 0.000 2.114 857 E HA -0.289 3.951 4.350 -0.184 0.000 0.199 857 E C 1.436 178.050 176.600 0.022 0.000 1.008 857 E CA 0.944 57.365 56.400 0.035 0.000 0.810 857 E CB -0.060 29.664 29.700 0.039 0.000 0.739 857 E HN 0.763 nan 8.360 nan 0.000 0.456 858 E N 0.657 120.872 120.200 0.024 0.000 2.253 858 E HA -0.236 4.004 4.350 -0.184 0.000 0.202 858 E C 1.759 178.365 176.600 0.010 0.000 1.014 858 E CA 0.889 57.300 56.400 0.019 0.000 0.823 858 E CB -0.005 29.709 29.700 0.025 0.000 0.736 858 E HN 0.080 nan 8.360 nan 0.000 0.478 859 L N 0.979 122.205 121.223 0.004 0.000 2.376 859 L HA -0.038 4.192 4.340 -0.184 0.000 0.219 859 L C 2.184 179.056 176.870 0.003 0.000 1.133 859 L CA 1.301 56.141 54.840 0.001 0.000 0.816 859 L CB -0.464 41.591 42.059 -0.006 0.000 0.933 859 L HN 0.044 nan 8.230 nan 0.000 0.449 860 K N -0.229 120.174 120.400 0.005 0.000 2.211 860 K HA -0.202 4.008 4.320 -0.184 0.000 0.204 860 K C 1.518 178.117 176.600 -0.003 0.000 1.047 860 K CA 1.349 57.638 56.287 0.004 0.000 0.935 860 K CB 0.073 32.578 32.500 0.008 0.000 0.728 860 K HN 0.324 nan 8.250 nan 0.000 0.452 861 D N 0.155 120.553 120.400 -0.003 0.000 2.084 861 D HA -0.158 4.372 4.640 -0.184 0.000 0.194 861 D C 1.244 177.535 176.300 -0.015 0.000 0.990 861 D CA 1.500 55.495 54.000 -0.009 0.000 0.826 861 D CB -0.189 40.608 40.800 -0.006 0.000 0.971 861 D HN 0.248 nan 8.370 nan 0.000 0.453 862 A N -0.174 122.639 122.820 -0.012 0.000 2.359 862 A HA 0.527 4.737 4.320 -0.184 0.000 0.240 862 A C 0.667 178.243 177.584 -0.013 0.000 1.306 862 A CA 0.103 52.131 52.037 -0.015 0.000 0.898 862 A CB -0.363 18.630 19.000 -0.012 0.000 0.956 862 A HN 0.178 nan 8.150 nan 0.000 0.497 863 A N -0.556 122.254 122.820 -0.015 0.000 2.312 863 A HA 0.560 4.770 4.320 -0.184 0.000 0.328 863 A C 0.280 177.832 177.584 -0.054 0.000 1.158 863 A CA -0.467 51.563 52.037 -0.012 0.000 0.821 863 A CB 0.608 19.611 19.000 0.006 0.000 1.170 863 A HN 0.220 nan 8.150 nan 0.000 0.490 864 D N 0.051 120.407 120.400 -0.073 0.000 2.216 864 D HA 0.055 4.585 4.640 -0.184 0.000 0.208 864 D C -0.030 175.963 176.300 -0.512 0.000 0.960 864 D CA 1.439 55.286 54.000 -0.255 0.000 0.861 864 D CB 0.073 40.742 40.800 -0.219 0.000 0.985 864 D HN 0.647 nan 8.370 nan 0.000 0.493 865 H N -0.552 118.521 119.070 0.004 0.000 2.771 865 H HA 0.491 4.936 4.556 -0.184 0.000 0.361 865 H C -0.801 174.530 175.328 0.005 0.000 1.108 865 H CA -0.583 55.468 56.048 0.004 0.000 1.201 865 H CB 2.470 32.235 29.762 0.005 0.000 1.681 865 H HN -0.277 nan 8.280 nan 0.000 0.534 866 V N 4.577 124.558 119.914 0.113 0.000 2.604 866 V HA 0.438 4.447 4.120 -0.184 0.000 0.305 866 V C -0.022 176.109 176.094 0.060 0.000 1.043 866 V CA -0.567 61.773 62.300 0.067 0.000 0.888 866 V CB 2.228 34.073 31.823 0.036 0.000 0.995 866 V HN 0.559 nan 8.190 nan 0.000 0.429 867 I N 4.105 124.702 120.570 0.046 0.000 2.582 867 I HA 0.548 4.608 4.170 -0.184 0.000 0.292 867 I C -0.232 175.902 176.117 0.029 0.000 1.066 867 I CA -0.678 60.643 61.300 0.035 0.000 1.053 867 I CB 2.338 40.356 38.000 0.030 0.000 1.241 867 I HN 0.423 nan 8.210 nan 0.000 0.421 868 R N 5.319 125.834 120.500 0.025 0.000 2.346 868 R HA 0.670 4.900 4.340 -0.184 0.000 0.311 868 R C -1.121 175.192 176.300 0.021 0.000 0.983 868 R CA -0.730 55.384 56.100 0.023 0.000 0.880 868 R CB 2.266 32.579 30.300 0.021 0.000 1.100 868 R HN 0.560 nan 8.270 nan 0.000 0.453 869 I N 2.174 122.757 120.570 0.022 0.000 2.465 869 I HA 0.358 4.418 4.170 -0.184 0.000 0.291 869 I C -0.870 175.259 176.117 0.020 0.000 1.014 869 I CA -0.165 61.146 61.300 0.019 0.000 1.093 869 I CB 1.684 39.696 38.000 0.020 0.000 1.267 869 I HN 0.759 nan 8.210 nan 0.000 0.431 870 S N 6.525 122.234 115.700 0.016 0.000 2.618 870 S HA 0.586 4.945 4.470 -0.184 0.000 0.277 870 S C -1.297 173.309 174.600 0.011 0.000 1.138 870 S CA -0.868 57.341 58.200 0.014 0.000 0.844 870 S CB 1.889 65.097 63.200 0.013 0.000 1.127 870 S HN 0.537 nan 8.310 nan 0.000 0.474 871 L N 1.762 122.991 121.223 0.009 0.000 2.259 871 L HA 0.510 4.740 4.340 -0.184 0.000 0.288 871 L C -0.028 176.846 176.870 0.006 0.000 1.051 871 L CA 0.161 55.005 54.840 0.007 0.000 0.824 871 L CB 0.558 42.620 42.059 0.006 0.000 1.206 871 L HN 0.934 nan 8.230 nan 0.000 0.429 872 E N 4.586 124.789 120.200 0.006 0.000 2.267 872 E HA 0.270 4.509 4.350 -0.184 0.000 0.241 872 E C -0.661 175.942 176.600 0.004 0.000 0.950 872 E CA -0.308 56.095 56.400 0.005 0.000 0.776 872 E CB 0.011 29.714 29.700 0.005 0.000 1.207 872 E HN 0.721 nan 8.360 nan 0.000 0.436 873 N N 2.985 121.686 118.700 0.003 0.000 2.846 873 N HA -0.165 4.464 4.740 -0.184 0.000 0.249 873 N C 0.455 175.966 175.510 0.003 0.000 1.090 873 N CA 0.739 53.791 53.050 0.003 0.000 0.674 873 N CB -1.172 37.317 38.487 0.003 0.000 0.938 873 N HN 0.842 nan 8.380 nan 0.000 0.559 874 G N -1.933 106.868 108.800 0.003 0.000 2.212 874 G HA2 -0.325 3.525 3.960 -0.184 0.000 0.266 874 G HA3 -0.325 3.525 3.960 -0.184 0.000 0.266 874 G C 0.094 174.996 174.900 0.003 0.000 0.978 874 G CA 0.674 45.776 45.100 0.003 0.000 0.632 874 G HN 0.685 nan 8.290 nan 0.000 0.537 875 S N -0.519 115.183 115.700 0.004 0.000 2.548 875 S HA 0.695 5.055 4.470 -0.184 0.000 0.286 875 S C 0.027 174.630 174.600 0.006 0.000 1.098 875 S CA -0.160 58.042 58.200 0.005 0.000 0.930 875 S CB 1.966 65.168 63.200 0.004 0.000 1.070 875 S HN 0.501 nan 8.310 nan 0.000 0.480 876 S N 2.267 117.971 115.700 0.006 0.000 2.531 876 S HA 0.235 4.594 4.470 -0.184 0.000 0.279 876 S C -0.062 174.542 174.600 0.008 0.000 1.305 876 S CA -0.145 58.060 58.200 0.008 0.000 1.058 876 S CB 0.215 63.420 63.200 0.009 0.000 0.899 876 S HN 0.528 nan 8.310 nan 0.000 0.493 877 K N 2.864 123.269 120.400 0.009 0.000 2.292 877 K HA 0.553 4.763 4.320 -0.184 0.000 0.257 877 K C -1.558 175.048 176.600 0.010 0.000 0.940 877 K CA -0.582 55.710 56.287 0.008 0.000 0.811 877 K CB 1.159 33.663 32.500 0.008 0.000 1.120 877 K HN 0.386 nan 8.250 nan 0.000 0.428 878 V N 3.798 123.718 119.914 0.010 0.000 2.459 878 V HA 0.316 4.326 4.120 -0.184 0.000 0.295 878 V C -0.656 175.444 176.094 0.011 0.000 1.029 878 V CA -0.616 61.690 62.300 0.011 0.000 0.874 878 V CB 1.513 33.342 31.823 0.009 0.000 0.985 878 V HN 0.851 nan 8.190 nan 0.000 0.438 879 E N 4.056 124.265 120.200 0.014 0.000 2.224 879 E HA 0.526 4.766 4.350 -0.184 0.000 0.265 879 E C -1.565 175.046 176.600 0.019 0.000 0.878 879 E CA -0.555 55.854 56.400 0.015 0.000 0.759 879 E CB 2.208 31.917 29.700 0.014 0.000 1.164 879 E HN 0.445 nan 8.360 nan 0.000 0.414 880 V N 4.978 124.903 119.914 0.019 0.000 2.530 880 V HA 0.118 4.127 4.120 -0.184 0.000 0.282 880 V C 0.760 176.872 176.094 0.029 0.000 1.048 880 V CA -0.121 62.195 62.300 0.026 0.000 0.997 880 V CB 1.117 32.956 31.823 0.025 0.000 0.987 880 V HN 0.670 nan 8.190 nan 0.000 0.477 881 V N 2.965 122.900 119.914 0.036 0.000 3.654 881 V HA 0.177 4.187 4.120 -0.184 0.000 0.204 881 V C 1.128 177.245 176.094 0.038 0.000 1.135 881 V CA 0.529 62.847 62.300 0.031 0.000 1.368 881 V CB 0.563 32.401 31.823 0.025 0.000 1.519 881 V HN 0.759 nan 8.190 nan 0.000 0.496 882 S N 0.000 115.725 115.700 0.042 0.000 2.498 882 S HA 0.000 4.360 4.470 -0.184 0.000 0.327 882 S CA 0.000 58.222 58.200 0.037 0.000 1.107 882 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 882 S HN 0.000 nan 8.310 nan 0.000 0.517