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 1npe_1_B DATA FIRST_RESID 736 DATA SEQUENCE QPcPcPGGSS cAIVPKTKEV VcTHcPTGTA GKRcELcDDG YFGDPLGSNG DATA SEQUENCE PVRLcRPcQc NDNIDPNAVG NcNRLTGEcL KcIYNTAGFY cDRcKEGFFG DATA SEQUENCE NPLAPNPADK cKAcAcNPYG TVQQQSScNP VTGQcQcLPH VSGRDcGTcD DATA SEQUENCE PGYYNLQSGQ GcER 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 736 Q HA 0.000 nan 4.340 nan 0.000 0.214 736 Q C 0.000 176.000 176.000 0.000 0.000 1.003 736 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 736 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 737 P HA 0.281 nan 4.420 nan 0.000 0.272 737 P C -0.783 176.518 177.300 0.001 0.000 1.230 737 P CA -0.270 62.830 63.100 0.001 0.000 0.788 737 P CB 0.542 32.242 31.700 -0.000 0.000 0.949 738 c N 3.829 122.430 118.600 0.003 0.000 2.590 738 c HA 0.076 4.646 4.570 -0.000 0.000 0.411 738 c C -1.331 172.761 174.090 0.003 0.000 1.420 738 c CA -0.505 55.827 56.329 0.004 0.000 1.643 738 c CB -0.953 41.562 42.510 0.009 0.000 2.528 738 c HN 0.482 nan 8.230 nan 0.000 0.606 739 P HA 0.231 nan 4.420 nan 0.000 0.230 739 P C -0.696 176.605 177.300 0.001 0.000 1.791 739 P CA 0.160 63.260 63.100 0.000 0.000 1.020 739 P CB -0.202 31.498 31.700 -0.001 0.000 1.977 740 c N 1.888 120.489 118.600 0.002 0.000 2.994 740 c HA 0.557 5.127 4.570 -0.000 0.000 0.305 740 c C -2.218 171.873 174.090 0.002 0.000 1.251 740 c CA -1.436 54.896 56.329 0.004 0.000 1.478 740 c CB 1.848 44.366 42.510 0.014 0.000 1.922 740 c HN 0.293 nan 8.230 nan 0.000 0.472 741 P HA 0.402 nan 4.420 nan 0.000 0.276 741 P C 0.499 177.795 177.300 -0.006 0.000 1.261 741 P CA 0.548 63.645 63.100 -0.006 0.000 0.800 741 P CB 0.296 31.989 31.700 -0.011 0.000 1.066 742 G N 0.567 109.359 108.800 -0.014 0.000 2.412 742 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.297 742 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.297 742 G C 0.917 175.799 174.900 -0.031 0.000 0.965 742 G CA 0.651 45.737 45.100 -0.024 0.000 1.134 742 G HN 1.058 nan 8.290 nan 0.000 0.511 743 G N -1.234 107.553 108.800 -0.021 0.000 2.361 743 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.294 743 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.294 743 G C 0.688 175.576 174.900 -0.019 0.000 1.004 743 G CA 1.263 46.350 45.100 -0.021 0.000 0.870 743 G HN 2.111 nan 8.290 nan 0.000 0.510 744 S N -0.376 115.326 115.700 0.003 0.000 2.565 744 S HA 0.633 5.103 4.470 -0.000 0.000 0.276 744 S C 1.122 175.758 174.600 0.060 0.000 1.326 744 S CA 0.464 58.695 58.200 0.052 0.000 1.045 744 S CB 0.710 63.974 63.200 0.106 0.000 0.918 744 S HN 1.505 nan 8.310 nan 0.000 0.505 745 S N 3.148 118.903 115.700 0.092 0.000 2.624 745 S HA 0.631 5.101 4.470 -0.000 0.000 0.263 745 S C 0.327 174.957 174.600 0.049 0.000 1.287 745 S CA -0.396 57.840 58.200 0.060 0.000 0.990 745 S CB -0.024 63.214 63.200 0.063 0.000 0.950 745 S HN 1.227 nan 8.310 nan 0.000 0.561 746 c N -1.088 117.528 118.600 0.025 0.000 3.236 746 c HA 0.982 5.552 4.570 -0.000 0.000 0.312 746 c C -0.402 173.691 174.090 0.004 0.000 1.374 746 c CA -0.551 55.785 56.329 0.012 0.000 1.455 746 c CB 0.620 43.135 42.510 0.009 0.000 1.834 746 c HN 1.325 nan 8.230 nan 0.000 0.460 747 A N 1.265 124.083 122.820 -0.003 0.000 2.371 747 A HA 0.849 5.169 4.320 -0.000 0.000 0.311 747 A C -1.092 176.489 177.584 -0.006 0.000 1.068 747 A CA -0.448 51.586 52.037 -0.005 0.000 0.744 747 A CB 1.038 20.032 19.000 -0.010 0.000 1.239 747 A HN 1.603 nan 8.150 nan 0.000 0.435 748 I N 2.767 123.335 120.570 -0.004 0.000 2.466 748 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 748 I C -1.412 174.702 176.117 -0.004 0.000 1.026 748 I CA -0.843 60.455 61.300 -0.004 0.000 1.078 748 I CB 1.850 39.849 38.000 -0.003 0.000 1.249 748 I HN 0.307 nan 8.210 nan 0.000 0.429 749 V N 10.130 130.041 119.914 -0.005 0.000 2.270 749 V HA 0.276 4.396 4.120 -0.000 0.000 0.263 749 V C -1.322 174.770 176.094 -0.004 0.000 1.066 749 V CA -1.107 61.190 62.300 -0.005 0.000 0.857 749 V CB 0.480 32.299 31.823 -0.006 0.000 1.099 749 V HN 0.691 nan 8.190 nan 0.000 0.476 750 P HA -0.238 nan 4.420 nan 0.000 0.218 750 P C 1.536 178.834 177.300 -0.003 0.000 1.146 750 P CA 1.286 64.385 63.100 -0.003 0.000 0.813 750 P CB 0.583 32.281 31.700 -0.002 0.000 0.778 751 K N 0.311 120.710 120.400 -0.003 0.000 2.057 751 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 751 K C 1.757 178.355 176.600 -0.003 0.000 1.049 751 K CA 2.175 58.461 56.287 -0.003 0.000 0.931 751 K CB -0.267 32.231 32.500 -0.003 0.000 0.714 751 K HN 0.233 nan 8.250 nan 0.000 0.440 752 T N -2.815 111.737 114.554 -0.003 0.000 3.054 752 T HA 0.245 4.595 4.350 -0.000 0.000 0.255 752 T C 0.345 175.043 174.700 -0.003 0.000 1.035 752 T CA -0.209 61.889 62.100 -0.003 0.000 0.941 752 T CB 0.166 69.032 68.868 -0.004 0.000 1.026 752 T HN 0.236 nan 8.240 nan 0.000 0.533 753 K N 1.114 121.512 120.400 -0.003 0.000 3.363 753 K HA -0.213 4.107 4.320 -0.000 0.000 0.313 753 K C -0.083 176.515 176.600 -0.004 0.000 1.259 753 K CA 1.431 57.716 56.287 -0.003 0.000 0.942 753 K CB -1.458 31.041 32.500 -0.002 0.000 1.229 753 K HN 0.918 nan 8.250 nan 0.000 0.440 754 E N 0.897 121.094 120.200 -0.005 0.000 2.316 754 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 754 E C 0.002 176.599 176.600 -0.006 0.000 1.029 754 E CA -0.651 55.746 56.400 -0.005 0.000 0.871 754 E CB 1.474 31.171 29.700 -0.007 0.000 1.022 754 E HN 0.132 nan 8.360 nan 0.000 0.418 755 V N 2.689 122.599 119.914 -0.006 0.000 2.483 755 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 755 V C -0.797 175.291 176.094 -0.009 0.000 1.035 755 V CA -0.626 61.670 62.300 -0.006 0.000 0.896 755 V CB 1.537 33.358 31.823 -0.004 0.000 0.986 755 V HN 0.616 nan 8.190 nan 0.000 0.447 756 V N 5.640 125.548 119.914 -0.011 0.000 2.444 756 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 756 V C 0.169 176.254 176.094 -0.015 0.000 1.022 756 V CA -0.540 61.751 62.300 -0.016 0.000 0.850 756 V CB 1.246 33.056 31.823 -0.022 0.000 0.992 756 V HN 1.113 nan 8.190 nan 0.000 0.426 757 c N 3.578 122.170 118.600 -0.013 0.000 2.593 757 c HA 0.237 4.807 4.570 -0.000 0.000 0.409 757 c C 2.205 176.280 174.090 -0.026 0.000 1.304 757 c CA -0.058 56.269 56.329 -0.003 0.000 2.007 757 c CB 0.458 42.971 42.510 0.005 0.000 2.614 757 c HN 1.017 nan 8.230 nan 0.000 0.585 758 T N 1.046 115.588 114.554 -0.020 0.000 2.737 758 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 758 T C 0.464 174.986 174.700 -0.296 0.000 1.038 758 T CA 1.625 63.643 62.100 -0.137 0.000 1.144 758 T CB -0.187 68.626 68.868 -0.091 0.000 0.866 758 T HN 0.750 nan 8.240 nan 0.000 0.434 759 H N -1.732 117.326 119.070 -0.019 0.000 2.710 759 H HA 0.663 5.219 4.556 -0.000 0.000 0.361 759 H C -0.859 174.452 175.328 -0.029 0.000 1.175 759 H CA -0.897 55.137 56.048 -0.023 0.000 1.206 759 H CB 1.164 30.913 29.762 -0.021 0.000 1.750 759 H HN 0.128 nan 8.280 nan 0.000 0.553 760 c N 2.566 121.218 118.600 0.086 0.000 2.888 760 c HA 0.410 4.980 4.570 -0.000 0.000 0.308 760 c C -2.187 171.902 174.090 -0.002 0.000 1.213 760 c CA -1.219 55.120 56.329 0.018 0.000 1.461 760 c CB 1.777 44.274 42.510 -0.022 0.000 1.934 760 c HN 0.717 nan 8.230 nan 0.000 0.474 761 P HA 0.170 nan 4.420 nan 0.000 0.272 761 P C -0.383 176.861 177.300 -0.094 0.000 1.223 761 P CA 0.225 63.296 63.100 -0.048 0.000 0.784 761 P CB 0.235 31.906 31.700 -0.049 0.000 0.923 762 T N 1.147 115.644 114.554 -0.095 0.000 2.905 762 T HA 0.286 4.636 4.350 -0.000 0.000 0.299 762 T C 1.433 175.936 174.700 -0.329 0.000 1.024 762 T CA 1.356 63.364 62.100 -0.152 0.000 1.151 762 T CB -0.300 68.524 68.868 -0.073 0.000 0.987 762 T HN 0.855 nan 8.240 nan 0.000 0.535 763 G N 2.652 111.081 108.800 -0.617 0.000 2.234 763 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 763 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 763 G C 0.395 174.901 174.900 -0.657 0.000 0.997 763 G CA 0.213 44.531 45.100 -1.302 0.000 0.623 763 G HN 1.181 nan 8.290 nan 0.000 0.514 764 T N -1.519 112.832 114.554 -0.338 0.000 2.936 764 T HA 0.975 5.325 4.350 -0.000 0.000 0.282 764 T C 0.109 174.732 174.700 -0.129 0.000 1.003 764 T CA 0.602 62.592 62.100 -0.183 0.000 1.005 764 T CB 2.352 71.150 68.868 -0.118 0.000 1.097 764 T HN 1.980 nan 8.240 nan 0.000 0.532 765 A N -0.473 122.300 122.820 -0.078 0.000 2.568 765 A HA 0.982 5.302 4.320 -0.000 0.000 0.291 765 A C 0.223 177.787 177.584 -0.034 0.000 1.159 765 A CA -0.297 51.709 52.037 -0.052 0.000 0.679 765 A CB 0.772 19.749 19.000 -0.039 0.000 1.285 765 A HN 2.527 nan 8.150 nan 0.000 0.428 766 G N -0.672 108.112 108.800 -0.027 0.000 2.663 766 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 766 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 766 G C 0.185 175.072 174.900 -0.022 0.000 1.288 766 G CA 0.220 45.308 45.100 -0.021 0.000 0.836 766 G HN 0.934 nan 8.290 nan 0.000 0.584 767 K N -0.157 120.232 120.400 -0.018 0.000 2.063 767 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 767 K C 2.107 178.697 176.600 -0.016 0.000 1.048 767 K CA 1.681 57.957 56.287 -0.019 0.000 0.928 767 K CB -0.037 32.454 32.500 -0.015 0.000 0.713 767 K HN 0.414 nan 8.250 nan 0.000 0.442 768 R N -0.331 120.161 120.500 -0.014 0.000 2.546 768 R HA 0.173 4.512 4.340 -0.000 0.000 0.320 768 R C -0.149 176.143 176.300 -0.014 0.000 1.021 768 R CA 0.005 56.098 56.100 -0.011 0.000 1.088 768 R CB 0.112 30.407 30.300 -0.008 0.000 1.278 768 R HN 0.215 nan 8.270 nan 0.000 0.557 769 c N 2.340 120.928 118.600 -0.019 0.000 4.356 769 c HA -0.112 4.458 4.570 -0.000 0.000 0.296 769 c C 1.898 175.973 174.090 -0.025 0.000 1.424 769 c CA 1.050 57.362 56.329 -0.027 0.000 2.000 769 c CB -2.001 40.493 42.510 -0.027 0.000 1.262 769 c HN 0.634 nan 8.230 nan 0.000 0.789 770 E N 0.480 120.670 120.200 -0.018 0.000 2.482 770 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 770 E C 0.467 177.062 176.600 -0.009 0.000 1.047 770 E CA 1.062 57.455 56.400 -0.012 0.000 0.869 770 E CB 0.019 29.715 29.700 -0.006 0.000 0.836 770 E HN 0.868 nan 8.360 nan 0.000 0.520 771 L N -2.107 119.107 121.223 -0.015 0.000 2.301 771 L HA 0.625 4.965 4.340 -0.000 0.000 0.249 771 L C -0.717 176.141 176.870 -0.021 0.000 1.069 771 L CA -1.238 53.597 54.840 -0.007 0.000 0.865 771 L CB 1.115 43.176 42.059 0.003 0.000 1.467 771 L HN -0.230 nan 8.230 nan 0.000 0.419 772 c N 0.108 118.709 118.600 0.001 0.000 2.370 772 c HA 0.583 5.153 4.570 -0.000 0.000 0.354 772 c C 0.201 174.301 174.090 0.016 0.000 1.218 772 c CA -0.061 56.265 56.329 -0.005 0.000 2.154 772 c CB 0.544 43.091 42.510 0.063 0.000 2.391 772 c HN 0.822 nan 8.230 nan 0.000 0.540 773 D N 0.845 121.230 120.400 -0.025 0.000 2.357 773 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 773 D C -0.182 176.216 176.300 0.163 0.000 1.153 773 D CA 0.121 54.138 54.000 0.028 0.000 0.918 773 D CB 0.614 41.382 40.800 -0.052 0.000 1.181 773 D HN 0.669 nan 8.370 nan 0.000 0.435 774 D N -0.220 120.256 120.400 0.127 0.000 2.455 774 D HA 0.350 4.990 4.640 -0.000 0.000 0.241 774 D C 1.036 177.448 176.300 0.187 0.000 1.138 774 D CA 1.491 55.565 54.000 0.123 0.000 0.877 774 D CB 0.304 41.144 40.800 0.066 0.000 1.187 774 D HN 0.519 nan 8.370 nan 0.000 0.451 775 G N 1.686 110.563 108.800 0.129 0.000 2.179 775 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 775 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 775 G C -0.311 174.522 174.900 -0.112 0.000 0.990 775 G CA 0.201 45.311 45.100 0.017 0.000 0.646 775 G HN 0.480 nan 8.290 nan 0.000 0.517 776 Y N -0.496 119.851 120.300 0.078 0.000 2.634 776 Y HA 0.775 5.325 4.550 -0.000 0.000 0.340 776 Y C 0.037 176.042 175.900 0.176 0.000 1.058 776 Y CA -1.243 56.911 58.100 0.089 0.000 1.081 776 Y CB 1.629 40.089 38.460 0.001 0.000 1.295 776 Y HN 0.494 nan 8.280 nan 0.000 0.487 777 F N -1.051 119.005 119.950 0.176 0.000 2.631 777 F HA 0.976 5.503 4.527 -0.000 0.000 0.308 777 F C -0.297 175.566 175.800 0.104 0.000 1.097 777 F CA -0.799 57.263 58.000 0.102 0.000 0.952 777 F CB 1.786 40.821 39.000 0.058 0.000 1.307 777 F HN 0.771 nan 8.300 nan 0.000 0.450 778 G N 1.372 110.257 108.800 0.142 0.000 2.339 778 G HA2 0.351 4.311 3.960 -0.000 0.000 0.275 778 G HA3 0.351 4.311 3.960 -0.000 0.000 0.275 778 G C -2.415 172.523 174.900 0.064 0.000 1.323 778 G CA -0.314 44.799 45.100 0.023 0.000 0.927 778 G HN 0.986 nan 8.290 nan 0.000 0.486 779 D N 0.466 120.881 120.400 0.025 0.000 2.668 779 D HA 0.362 5.002 4.640 -0.000 0.000 0.247 779 D C -1.270 175.032 176.300 0.003 0.000 1.268 779 D CA -0.939 53.077 54.000 0.026 0.000 0.842 779 D CB 1.673 42.498 40.800 0.043 0.000 1.399 779 D HN 0.084 nan 8.370 nan 0.000 0.530 780 P HA -0.113 nan 4.420 nan 0.000 0.216 780 P C 1.242 178.534 177.300 -0.013 0.000 1.150 780 P CA 0.740 63.827 63.100 -0.022 0.000 0.843 780 P CB 0.636 32.316 31.700 -0.035 0.000 0.787 781 L N -2.110 119.109 121.223 -0.006 0.000 2.728 781 L HA 0.356 4.696 4.340 -0.000 0.000 0.238 781 L C 1.103 177.974 176.870 0.002 0.000 1.143 781 L CA 0.306 55.144 54.840 -0.003 0.000 0.937 781 L CB -0.676 41.381 42.059 -0.004 0.000 1.225 781 L HN 0.048 nan 8.230 nan 0.000 0.507 782 G N 0.618 109.422 108.800 0.007 0.000 2.314 782 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 782 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 782 G C 0.782 175.690 174.900 0.012 0.000 1.059 782 G CA 0.575 45.682 45.100 0.012 0.000 0.982 782 G HN 0.354 nan 8.290 nan 0.000 0.505 783 S N -0.152 115.556 115.700 0.014 0.000 2.453 783 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 783 S C 1.409 176.019 174.600 0.016 0.000 1.005 783 S CA 1.147 59.355 58.200 0.013 0.000 0.949 783 S CB -0.111 63.096 63.200 0.012 0.000 0.774 783 S HN 0.986 nan 8.310 nan 0.000 0.510 784 N N -0.093 118.620 118.700 0.021 0.000 2.604 784 N HA 0.399 5.139 4.740 -0.000 0.000 0.284 784 N C -0.091 175.435 175.510 0.027 0.000 1.716 784 N CA -0.204 52.860 53.050 0.023 0.000 0.859 784 N CB 1.000 39.501 38.487 0.024 0.000 1.403 784 N HN 0.303 nan 8.380 nan 0.000 0.501 785 G N 1.424 110.239 108.800 0.025 0.000 2.352 785 G HA2 0.110 4.070 3.960 -0.000 0.000 0.302 785 G HA3 0.110 4.070 3.960 -0.000 0.000 0.302 785 G C -3.314 171.602 174.900 0.025 0.000 1.370 785 G CA -0.866 44.250 45.100 0.028 0.000 0.918 785 G HN -0.013 nan 8.290 nan 0.000 0.610 786 P HA 0.299 nan 4.420 nan 0.000 0.269 786 P C 0.486 177.799 177.300 0.022 0.000 1.217 786 P CA -0.101 63.012 63.100 0.022 0.000 0.783 786 P CB 0.654 32.368 31.700 0.023 0.000 0.898 787 V N 3.657 123.580 119.914 0.015 0.000 2.599 787 V HA -0.009 4.111 4.120 -0.000 0.000 0.300 787 V C 1.225 177.325 176.094 0.010 0.000 1.034 787 V CA 0.714 63.020 62.300 0.010 0.000 1.115 787 V CB -0.745 31.079 31.823 0.003 0.000 0.934 787 V HN 0.483 nan 8.190 nan 0.000 0.485 788 R N 5.046 125.550 120.500 0.006 0.000 2.507 788 R HA 0.447 4.787 4.340 -0.000 0.000 0.298 788 R C -1.019 175.256 176.300 -0.042 0.000 1.087 788 R CA -0.699 55.398 56.100 -0.005 0.000 0.917 788 R CB 1.362 31.678 30.300 0.026 0.000 1.173 788 R HN 0.605 nan 8.270 nan 0.000 0.472 789 L N 2.543 123.734 121.223 -0.053 0.000 2.485 789 L HA 0.076 4.416 4.340 -0.000 0.000 0.275 789 L C 0.384 177.181 176.870 -0.123 0.000 1.207 789 L CA -0.223 54.575 54.840 -0.069 0.000 0.855 789 L CB 0.377 42.405 42.059 -0.052 0.000 1.114 789 L HN 0.621 nan 8.230 nan 0.000 0.485 790 c N 3.496 122.030 118.600 -0.109 0.000 2.634 790 c HA 0.305 4.875 4.570 -0.000 0.000 0.418 790 c C 0.741 174.805 174.090 -0.043 0.000 1.373 790 c CA -0.291 55.970 56.329 -0.113 0.000 1.756 790 c CB -0.833 41.616 42.510 -0.101 0.000 2.589 790 c HN 0.854 nan 8.230 nan 0.000 0.602 791 R N 3.157 123.580 120.500 -0.129 0.000 2.774 791 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 791 R C -3.374 172.892 176.300 -0.057 0.000 1.000 791 R CA -1.566 54.516 56.100 -0.030 0.000 0.906 791 R CB 0.921 31.120 30.300 -0.169 0.000 1.227 791 R HN 0.240 nan 8.270 nan 0.000 0.468 792 P HA 0.001 nan 4.420 nan 0.000 0.267 792 P C -0.319 177.019 177.300 0.064 0.000 1.200 792 P CA -0.353 62.538 63.100 -0.348 0.000 0.772 792 P CB 0.377 31.891 31.700 -0.310 0.000 0.855 793 c N 2.974 121.617 118.600 0.071 0.000 2.465 793 c HA -0.043 4.527 4.570 -0.000 0.000 0.402 793 c C 0.947 175.116 174.090 0.132 0.000 1.448 793 c CA 0.287 56.712 56.329 0.161 0.000 1.589 793 c CB -1.409 41.104 42.510 0.006 0.000 2.535 793 c HN 0.491 nan 8.230 nan 0.000 0.600 794 Q N 2.082 121.976 119.800 0.156 0.000 2.465 794 Q HA 0.293 4.633 4.340 -0.000 0.000 0.237 794 Q C -0.315 175.770 176.000 0.141 0.000 1.051 794 Q CA -0.121 55.781 55.803 0.164 0.000 0.874 794 Q CB 0.715 29.603 28.738 0.250 0.000 1.207 794 Q HN 0.854 nan 8.270 nan 0.000 0.508 795 c N 1.822 120.473 118.600 0.084 0.000 2.994 795 c HA 0.203 4.773 4.570 -0.000 0.000 0.250 795 c C 0.400 174.533 174.090 0.071 0.000 1.814 795 c CA -0.714 55.659 56.329 0.073 0.000 1.730 795 c CB -0.940 41.567 42.510 -0.006 0.000 3.258 795 c HN 0.861 nan 8.230 nan 0.000 0.472 796 N N 2.491 121.236 118.700 0.074 0.000 2.710 796 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 796 N C -0.226 175.319 175.510 0.058 0.000 1.059 796 N CA 1.582 54.666 53.050 0.056 0.000 0.720 796 N CB -0.762 37.760 38.487 0.058 0.000 0.983 796 N HN 0.704 nan 8.380 nan 0.000 0.544 797 D N -1.766 118.665 120.400 0.053 0.000 2.983 797 D HA -0.185 4.455 4.640 -0.000 0.000 0.225 797 D C -0.039 176.328 176.300 0.111 0.000 1.174 797 D CA 0.678 54.717 54.000 0.065 0.000 0.831 797 D CB -1.194 39.644 40.800 0.063 0.000 1.104 797 D HN 0.507 nan 8.370 nan 0.000 0.421 798 N N 0.321 119.069 118.700 0.079 0.000 2.321 798 N HA 0.207 4.947 4.740 -0.000 0.000 0.242 798 N C 0.527 175.990 175.510 -0.078 0.000 1.141 798 N CA 0.060 53.155 53.050 0.076 0.000 0.864 798 N CB 0.418 38.959 38.487 0.089 0.000 1.100 798 N HN 0.575 nan 8.380 nan 0.000 0.510 799 I N -3.898 116.625 120.570 -0.078 0.000 2.892 799 I HA 0.503 4.673 4.170 -0.000 0.000 0.306 799 I C -0.595 175.448 176.117 -0.124 0.000 1.078 799 I CA -1.043 60.183 61.300 -0.123 0.000 1.032 799 I CB 2.258 40.204 38.000 -0.089 0.000 1.229 799 I HN -0.310 nan 8.210 nan 0.000 0.435 800 D N 4.447 124.764 120.400 -0.138 0.000 2.280 800 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 800 D C -1.920 174.340 176.300 -0.067 0.000 1.129 800 D CA -1.804 52.131 54.000 -0.108 0.000 0.848 800 D CB 2.310 43.035 40.800 -0.125 0.000 1.107 800 D HN 0.338 nan 8.370 nan 0.000 0.471 801 P HA -0.054 nan 4.420 nan 0.000 0.225 801 P C 0.746 178.030 177.300 -0.027 0.000 1.148 801 P CA 0.680 63.761 63.100 -0.032 0.000 0.779 801 P CB 0.329 32.019 31.700 -0.018 0.000 0.780 802 N N -0.920 117.762 118.700 -0.030 0.000 2.412 802 N HA 0.094 4.834 4.740 -0.000 0.000 0.184 802 N C 0.288 175.780 175.510 -0.030 0.000 1.101 802 N CA -0.087 52.948 53.050 -0.024 0.000 0.881 802 N CB -0.177 38.297 38.487 -0.022 0.000 0.969 802 N HN -0.055 nan 8.380 nan 0.000 0.459 803 A N -0.054 122.741 122.820 -0.041 0.000 2.286 803 A HA 0.573 4.893 4.320 -0.000 0.000 0.286 803 A C -0.107 177.456 177.584 -0.035 0.000 1.097 803 A CA -0.557 51.453 52.037 -0.044 0.000 0.821 803 A CB 0.637 19.598 19.000 -0.064 0.000 1.076 803 A HN 0.124 nan 8.150 nan 0.000 0.490 804 V N -1.796 118.099 119.914 -0.031 0.000 2.919 804 V HA 0.849 4.969 4.120 -0.000 0.000 0.316 804 V C 0.833 176.909 176.094 -0.029 0.000 1.077 804 V CA -0.142 62.146 62.300 -0.020 0.000 0.977 804 V CB 0.656 32.472 31.823 -0.012 0.000 1.039 804 V HN 2.509 nan 8.190 nan 0.000 0.441 805 G N 2.166 110.953 108.800 -0.021 0.000 2.221 805 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 805 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 805 G C 0.500 175.367 174.900 -0.055 0.000 1.041 805 G CA 0.541 45.622 45.100 -0.032 0.000 0.807 805 G HN 0.859 nan 8.290 nan 0.000 0.502 806 N N -0.668 117.999 118.700 -0.056 0.000 2.223 806 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 806 N C 1.465 176.910 175.510 -0.108 0.000 1.016 806 N CA 1.681 54.683 53.050 -0.080 0.000 0.863 806 N CB -0.214 38.230 38.487 -0.073 0.000 0.983 806 N HN 1.213 nan 8.380 nan 0.000 0.429 807 c N -1.733 116.810 118.600 -0.096 0.000 3.173 807 c HA 0.446 5.016 4.570 -0.000 0.000 0.310 807 c C -0.201 173.823 174.090 -0.110 0.000 1.306 807 c CA -1.818 54.419 56.329 -0.152 0.000 1.426 807 c CB 1.056 43.457 42.510 -0.182 0.000 1.800 807 c HN 0.233 nan 8.230 nan 0.000 0.470 808 N N 1.146 119.743 118.700 -0.171 0.000 2.447 808 N HA 0.097 4.837 4.740 -0.000 0.000 0.263 808 N C 1.021 176.531 175.510 0.001 0.000 1.226 808 N CA 0.259 53.249 53.050 -0.100 0.000 0.906 808 N CB 0.608 39.005 38.487 -0.150 0.000 1.060 808 N HN 0.745 nan 8.380 nan 0.000 0.468 809 R N 2.389 122.923 120.500 0.057 0.000 2.285 809 R HA -0.110 4.230 4.340 -0.000 0.000 0.213 809 R C 1.247 177.651 176.300 0.174 0.000 1.068 809 R CA 0.649 56.831 56.100 0.137 0.000 1.004 809 R CB 0.124 30.482 30.300 0.098 0.000 0.873 809 R HN 0.509 nan 8.270 nan 0.000 0.467 810 L N -0.670 120.633 121.223 0.133 0.000 2.347 810 L HA 0.015 4.355 4.340 -0.000 0.000 0.196 810 L C 2.229 179.220 176.870 0.203 0.000 1.072 810 L CA 1.607 56.535 54.840 0.146 0.000 0.817 810 L CB -0.238 41.873 42.059 0.086 0.000 1.029 810 L HN 0.060 nan 8.230 nan 0.000 0.478 811 T N -3.736 110.890 114.554 0.120 0.000 3.009 811 T HA 0.276 4.626 4.350 -0.000 0.000 0.258 811 T C 1.523 176.193 174.700 -0.050 0.000 1.063 811 T CA 0.644 62.815 62.100 0.119 0.000 1.139 811 T CB -0.028 68.912 68.868 0.120 0.000 0.890 811 T HN 0.698 nan 8.240 nan 0.000 0.471 812 G N 1.218 109.832 108.800 -0.309 0.000 2.176 812 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 812 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 812 G C -0.165 174.229 174.900 -0.842 0.000 0.986 812 G CA 0.146 44.684 45.100 -0.938 0.000 0.643 812 G HN 0.850 nan 8.290 nan 0.000 0.522 813 E N 0.672 120.304 120.200 -0.947 0.000 2.415 813 E HA 0.275 4.625 4.350 -0.000 0.000 0.260 813 E C 0.688 176.799 176.600 -0.815 0.000 1.016 813 E CA -0.263 55.218 56.400 -1.532 0.000 0.924 813 E CB -0.072 28.894 29.700 -1.224 0.000 0.961 813 E HN 0.350 nan 8.360 nan 0.000 0.459 814 c N 6.074 124.235 118.600 -0.731 0.000 2.648 814 c HA 0.075 4.645 4.570 -0.000 0.000 0.415 814 c C 1.699 175.601 174.090 -0.313 0.000 1.366 814 c CA -0.431 55.665 56.329 -0.389 0.000 1.756 814 c CB -0.822 41.526 42.510 -0.270 0.000 2.549 814 c HN 0.792 nan 8.230 nan 0.000 0.597 815 L N 1.899 122.985 121.223 -0.227 0.000 2.575 815 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 815 L C 1.169 177.957 176.870 -0.137 0.000 1.075 815 L CA 0.831 55.566 54.840 -0.176 0.000 0.867 815 L CB -0.256 41.713 42.059 -0.149 0.000 1.097 815 L HN 0.636 nan 8.230 nan 0.000 0.485 816 K N 0.493 120.813 120.400 -0.133 0.000 3.022 816 K HA 0.318 4.638 4.320 -0.000 0.000 0.178 816 K C -0.910 175.606 176.600 -0.140 0.000 1.089 816 K CA -0.402 55.810 56.287 -0.124 0.000 0.916 816 K CB 0.975 33.409 32.500 -0.110 0.000 1.159 816 K HN 0.048 nan 8.250 nan 0.000 0.592 817 c N 2.343 120.859 118.600 -0.140 0.000 2.662 817 c HA 0.291 4.860 4.570 -0.000 0.000 0.420 817 c C 1.244 175.220 174.090 -0.190 0.000 1.314 817 c CA -0.791 55.452 56.329 -0.144 0.000 1.963 817 c CB -1.164 41.279 42.510 -0.111 0.000 2.686 817 c HN 0.697 nan 8.230 nan 0.000 0.609 818 I N -0.061 120.350 120.570 -0.266 0.000 3.573 818 I HA 0.580 4.750 4.170 -0.000 0.000 0.285 818 I C -0.388 175.537 176.117 -0.320 0.000 1.203 818 I CA -1.015 60.051 61.300 -0.390 0.000 1.033 818 I CB 0.346 37.976 38.000 -0.618 0.000 1.348 818 I HN 0.622 nan 8.210 nan 0.000 0.525 819 Y N 0.872 121.104 120.300 -0.113 0.000 4.079 819 Y HA -0.256 4.294 4.550 -0.000 0.000 0.223 819 Y C 0.735 176.520 175.900 -0.191 0.000 1.155 819 Y CA 0.695 58.723 58.100 -0.120 0.000 1.805 819 Y CB -2.929 35.479 38.460 -0.087 0.000 1.571 819 Y HN 0.811 nan 8.280 nan 0.000 0.654 820 N N -2.349 116.236 118.700 -0.191 0.000 2.741 820 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 820 N C 0.438 175.752 175.510 -0.327 0.000 1.112 820 N CA 1.443 54.220 53.050 -0.455 0.000 0.750 820 N CB -1.296 36.664 38.487 -0.878 0.000 1.119 820 N HN 0.811 nan 8.380 nan 0.000 0.561 821 T N -2.748 111.713 114.554 -0.155 0.000 2.824 821 T HA 0.823 5.173 4.350 -0.000 0.000 0.277 821 T C 0.497 175.142 174.700 -0.092 0.000 0.975 821 T CA 0.128 62.178 62.100 -0.083 0.000 0.966 821 T CB 2.580 71.441 68.868 -0.011 0.000 1.054 821 T HN 0.468 nan 8.240 nan 0.000 0.533 822 A N -0.956 121.837 122.820 -0.044 0.000 2.493 822 A HA 0.903 5.223 4.320 -0.000 0.000 0.300 822 A C 0.187 177.770 177.584 -0.001 0.000 1.152 822 A CA -0.234 51.779 52.037 -0.040 0.000 0.643 822 A CB 0.542 19.520 19.000 -0.038 0.000 1.316 822 A HN 2.564 nan 8.150 nan 0.000 0.469 823 G N -2.176 106.623 108.800 -0.002 0.000 2.707 823 G HA2 0.183 4.143 3.960 -0.000 0.000 0.686 823 G HA3 0.183 4.143 3.960 -0.000 0.000 0.686 823 G C 0.317 175.228 174.900 0.018 0.000 1.315 823 G CA 0.338 45.462 45.100 0.041 0.000 0.832 823 G HN 1.983 nan 8.290 nan 0.000 0.573 824 F N 0.030 119.900 119.950 -0.132 0.000 2.147 824 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 824 F C 1.993 177.507 175.800 -0.477 0.000 1.084 824 F CA 2.679 60.476 58.000 -0.340 0.000 1.268 824 F CB 0.003 38.733 39.000 -0.449 0.000 1.009 824 F HN 0.437 nan 8.300 nan 0.000 0.486 825 Y N -1.998 118.399 120.300 0.161 0.000 2.696 825 Y HA 0.291 4.841 4.550 -0.000 0.000 0.260 825 Y C 0.796 176.702 175.900 0.010 0.000 1.165 825 Y CA -0.509 57.632 58.100 0.068 0.000 1.189 825 Y CB -0.222 38.303 38.460 0.109 0.000 1.180 825 Y HN -0.004 nan 8.280 nan 0.000 0.538 826 c N 2.103 120.756 118.600 0.088 0.000 4.365 826 c HA -0.204 4.366 4.570 -0.000 0.000 0.299 826 c C 0.973 175.112 174.090 0.081 0.000 1.409 826 c CA 0.963 57.320 56.329 0.046 0.000 2.007 826 c CB -1.897 40.623 42.510 0.017 0.000 1.264 826 c HN 0.744 nan 8.230 nan 0.000 0.777 827 D N 0.136 120.609 120.400 0.120 0.000 2.342 827 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 827 D C 0.640 176.986 176.300 0.076 0.000 1.101 827 D CA 0.235 54.298 54.000 0.105 0.000 0.837 827 D CB 0.179 41.063 40.800 0.139 0.000 0.938 827 D HN 0.902 nan 8.370 nan 0.000 0.508 828 R N -1.887 118.650 120.500 0.061 0.000 2.795 828 R HA 0.657 4.997 4.340 -0.000 0.000 0.268 828 R C -1.312 175.010 176.300 0.036 0.000 1.041 828 R CA -0.829 55.303 56.100 0.054 0.000 0.927 828 R CB 0.582 30.917 30.300 0.059 0.000 1.235 828 R HN -0.091 nan 8.270 nan 0.000 0.463 829 c N 0.870 119.501 118.600 0.051 0.000 2.364 829 c HA 0.466 5.036 4.570 -0.000 0.000 0.356 829 c C 0.128 174.249 174.090 0.052 0.000 1.201 829 c CA -0.541 55.815 56.329 0.044 0.000 2.227 829 c CB 1.082 43.660 42.510 0.112 0.000 2.387 829 c HN 0.695 nan 8.230 nan 0.000 0.546 830 K N 0.954 121.352 120.400 -0.004 0.000 2.180 830 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 830 K C 0.035 176.771 176.600 0.226 0.000 1.014 830 K CA -0.123 56.188 56.287 0.040 0.000 0.913 830 K CB 0.341 32.776 32.500 -0.107 0.000 1.008 830 K HN 0.596 nan 8.250 nan 0.000 0.490 831 E N 0.235 120.549 120.200 0.190 0.000 2.480 831 E HA 0.019 4.369 4.350 -0.000 0.000 0.258 831 E C 0.563 177.322 176.600 0.264 0.000 0.984 831 E CA 1.515 58.025 56.400 0.183 0.000 0.930 831 E CB 0.011 29.779 29.700 0.113 0.000 0.936 831 E HN 0.681 nan 8.360 nan 0.000 0.466 832 G N 3.089 111.987 108.800 0.164 0.000 2.141 832 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 832 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 832 G C -0.268 174.511 174.900 -0.200 0.000 0.984 832 G CA -0.016 45.077 45.100 -0.012 0.000 0.660 832 G HN 0.353 nan 8.290 nan 0.000 0.525 833 F N -0.343 119.664 119.950 0.095 0.000 2.603 833 F HA 0.844 5.371 4.527 -0.000 0.000 0.317 833 F C 0.152 176.054 175.800 0.170 0.000 1.066 833 F CA -1.323 56.734 58.000 0.095 0.000 0.941 833 F CB 1.699 40.704 39.000 0.008 0.000 1.291 833 F HN 0.228 nan 8.300 nan 0.000 0.472 834 F N -0.477 119.584 119.950 0.185 0.000 2.643 834 F HA 0.990 5.517 4.527 -0.000 0.000 0.314 834 F C -0.225 175.633 175.800 0.097 0.000 1.096 834 F CA -1.011 57.052 58.000 0.106 0.000 0.953 834 F CB 1.733 40.763 39.000 0.050 0.000 1.345 834 F HN 0.897 nan 8.300 nan 0.000 0.468 835 G N 1.225 110.115 108.800 0.151 0.000 2.316 835 G HA2 0.011 3.971 3.960 -0.000 0.000 0.349 835 G HA3 0.011 3.971 3.960 -0.000 0.000 0.349 835 G C -2.171 172.759 174.900 0.049 0.000 1.274 835 G CA -0.726 44.390 45.100 0.027 0.000 1.018 835 G HN 1.193 nan 8.290 nan 0.000 0.486 836 N N 1.471 120.180 118.700 0.014 0.000 2.501 836 N HA 0.490 5.230 4.740 -0.000 0.000 0.245 836 N C -1.048 174.461 175.510 -0.000 0.000 0.974 836 N CA -1.963 51.097 53.050 0.018 0.000 0.941 836 N CB 2.014 40.510 38.487 0.015 0.000 1.122 836 N HN 0.225 nan 8.380 nan 0.000 0.507 837 P HA -0.138 nan 4.420 nan 0.000 0.222 837 P C 0.913 178.223 177.300 0.017 0.000 1.147 837 P CA 0.956 64.066 63.100 0.017 0.000 0.790 837 P CB 0.340 32.059 31.700 0.032 0.000 0.780 838 L N -1.334 119.897 121.223 0.012 0.000 2.591 838 L HA 0.210 4.549 4.340 -0.000 0.000 0.228 838 L C 1.265 178.129 176.870 -0.009 0.000 1.133 838 L CA -0.426 54.418 54.840 0.008 0.000 0.880 838 L CB -0.688 41.376 42.059 0.009 0.000 1.033 838 L HN -0.127 nan 8.230 nan 0.000 0.450 839 A N 1.000 123.806 122.820 -0.023 0.000 2.498 839 A HA 0.176 4.496 4.320 -0.000 0.000 0.239 839 A C -1.404 176.145 177.584 -0.059 0.000 1.068 839 A CA -0.773 51.241 52.037 -0.039 0.000 0.766 839 A CB 0.073 19.043 19.000 -0.051 0.000 1.003 839 A HN 0.018 nan 8.150 nan 0.000 0.497 840 P HA -0.093 nan 4.420 nan 0.000 0.215 840 P C 0.362 177.601 177.300 -0.101 0.000 1.157 840 P CA 0.945 64.009 63.100 -0.060 0.000 0.863 840 P CB 0.047 31.722 31.700 -0.041 0.000 0.787 841 N N 0.028 118.665 118.700 -0.106 0.000 2.430 841 N HA 0.032 4.771 4.740 -0.000 0.000 0.265 841 N C -1.493 173.882 175.510 -0.224 0.000 1.100 841 N CA -2.058 50.908 53.050 -0.140 0.000 0.961 841 N CB 0.481 38.911 38.487 -0.096 0.000 1.075 841 N HN -0.031 nan 8.380 nan 0.000 0.478 842 P HA -0.136 nan 4.420 nan 0.000 0.219 842 P C 0.795 177.884 177.300 -0.351 0.000 1.146 842 P CA 0.948 63.665 63.100 -0.639 0.000 0.808 842 P CB 0.208 31.267 31.700 -1.068 0.000 0.779 843 A N 1.568 124.261 122.820 -0.212 0.000 1.877 843 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 843 A C 1.319 178.836 177.584 -0.112 0.000 1.186 843 A CA 2.105 54.069 52.037 -0.121 0.000 0.620 843 A CB -1.577 17.375 19.000 -0.080 0.000 0.822 843 A HN 0.355 nan 8.150 nan 0.000 0.443 844 D N -1.201 119.133 120.400 -0.110 0.000 2.889 844 D HA 0.296 4.935 4.640 -0.000 0.000 0.243 844 D C 0.590 176.824 176.300 -0.109 0.000 1.270 844 D CA -0.138 53.804 54.000 -0.097 0.000 0.838 844 D CB 0.459 41.227 40.800 -0.054 0.000 1.040 844 D HN 0.416 nan 8.370 nan 0.000 0.480 845 K N -0.438 119.884 120.400 -0.131 0.000 3.860 845 K HA 0.333 4.653 4.320 -0.000 0.000 0.165 845 K C -0.243 176.286 176.600 -0.118 0.000 1.146 845 K CA -0.397 55.828 56.287 -0.105 0.000 1.673 845 K CB 0.065 32.505 32.500 -0.100 0.000 2.306 845 K HN 0.119 nan 8.250 nan 0.000 0.504 846 c N 2.870 121.419 118.600 -0.085 0.000 2.223 846 c HA 0.368 4.938 4.570 -0.000 0.000 0.324 846 c C -0.602 173.474 174.090 -0.022 0.000 1.196 846 c CA -0.914 55.369 56.329 -0.076 0.000 1.628 846 c CB -0.624 41.858 42.510 -0.047 0.000 2.229 846 c HN 0.400 nan 8.230 nan 0.000 0.486 847 K N 1.995 122.267 120.400 -0.214 0.000 2.166 847 K HA 0.739 5.059 4.320 -0.000 0.000 0.245 847 K C -0.050 176.555 176.600 0.009 0.000 0.967 847 K CA -0.243 55.970 56.287 -0.122 0.000 0.863 847 K CB 0.667 32.915 32.500 -0.420 0.000 1.107 847 K HN 0.655 nan 8.250 nan 0.000 0.436 848 A N 0.802 123.608 122.820 -0.023 0.000 2.477 848 A HA 0.054 4.374 4.320 -0.000 0.000 0.246 848 A C 0.930 178.468 177.584 -0.077 0.000 1.078 848 A CA -0.460 51.285 52.037 -0.487 0.000 0.770 848 A CB -0.270 18.482 19.000 -0.414 0.000 1.011 848 A HN 0.944 nan 8.150 nan 0.000 0.494 849 c N 1.879 120.424 118.600 -0.091 0.000 2.429 849 c HA 0.156 4.726 4.570 -0.000 0.000 0.277 849 c C 2.063 176.149 174.090 -0.006 0.000 1.262 849 c CA 1.065 57.439 56.329 0.075 0.000 1.733 849 c CB -1.515 40.987 42.510 -0.013 0.000 2.010 849 c HN 1.862 nan 8.230 nan 0.000 0.483 850 A N -0.892 121.878 122.820 -0.084 0.000 2.687 850 A HA -0.233 4.087 4.320 -0.000 0.000 0.299 850 A C 0.340 177.892 177.584 -0.053 0.000 1.497 850 A CA 0.575 52.573 52.037 -0.066 0.000 0.751 850 A CB -2.480 16.502 19.000 -0.030 0.000 1.048 850 A HN 0.706 nan 8.150 nan 0.000 0.464 851 c N 0.193 118.753 118.600 -0.066 0.000 2.653 851 c HA 0.295 4.865 4.570 -0.000 0.000 0.421 851 c C 1.289 175.341 174.090 -0.062 0.000 1.334 851 c CA 0.311 56.603 56.329 -0.062 0.000 1.885 851 c CB -0.738 41.733 42.510 -0.065 0.000 2.645 851 c HN 0.860 nan 8.230 nan 0.000 0.601 852 N N 4.164 122.836 118.700 -0.047 0.000 2.452 852 N HA 0.093 4.833 4.740 -0.000 0.000 0.266 852 N C -0.888 174.576 175.510 -0.078 0.000 1.209 852 N CA -0.938 52.085 53.050 -0.046 0.000 0.929 852 N CB 0.884 39.374 38.487 0.006 0.000 1.063 852 N HN 0.484 nan 8.380 nan 0.000 0.472 853 P HA -0.152 nan 4.420 nan 0.000 0.225 853 P C 0.131 177.309 177.300 -0.202 0.000 1.148 853 P CA 1.319 64.280 63.100 -0.231 0.000 0.779 853 P CB 0.080 31.566 31.700 -0.357 0.000 0.780 854 Y N 0.241 120.539 120.300 -0.004 0.000 2.343 854 Y HA 0.260 4.810 4.550 -0.000 0.000 0.294 854 Y C 2.862 178.761 175.900 -0.002 0.000 1.122 854 Y CA 1.208 59.308 58.100 0.001 0.000 1.173 854 Y CB -1.209 37.255 38.460 0.008 0.000 1.077 854 Y HN -0.044 nan 8.280 nan 0.000 0.542 855 G N -1.060 107.827 108.800 0.144 0.000 2.939 855 G HA2 0.031 3.991 3.960 -0.000 0.000 0.210 855 G HA3 0.031 3.991 3.960 -0.000 0.000 0.210 855 G C 0.240 175.153 174.900 0.022 0.000 1.160 855 G CA 0.160 45.304 45.100 0.072 0.000 0.770 855 G HN 0.156 nan 8.290 nan 0.000 0.543 856 T N 1.215 115.774 114.554 0.009 0.000 2.837 856 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 856 T C 0.230 174.923 174.700 -0.012 0.000 0.984 856 T CA -0.476 61.614 62.100 -0.016 0.000 1.049 856 T CB 2.484 71.332 68.868 -0.033 0.000 0.947 856 T HN -0.099 nan 8.240 nan 0.000 0.472 857 V N 4.907 124.809 119.914 -0.019 0.000 2.584 857 V HA -0.048 4.072 4.120 -0.000 0.000 0.303 857 V C 1.236 177.322 176.094 -0.014 0.000 1.035 857 V CA 0.523 62.814 62.300 -0.015 0.000 1.172 857 V CB -0.282 31.527 31.823 -0.023 0.000 0.896 857 V HN 1.035 nan 8.190 nan 0.000 0.486 858 Q N 2.629 122.425 119.800 -0.007 0.000 2.422 858 Q HA -0.343 3.997 4.340 -0.000 0.000 0.245 858 Q C 0.740 176.731 176.000 -0.014 0.000 0.922 858 Q CA 1.027 56.826 55.803 -0.007 0.000 1.192 858 Q CB -1.248 27.485 28.738 -0.008 0.000 1.641 858 Q HN 0.991 nan 8.270 nan 0.000 0.552 859 Q N -1.888 117.900 119.800 -0.020 0.000 2.480 859 Q HA -0.258 4.082 4.340 -0.000 0.000 0.265 859 Q C -0.666 175.311 176.000 -0.038 0.000 1.072 859 Q CA 1.152 56.932 55.803 -0.037 0.000 1.018 859 Q CB -1.174 27.539 28.738 -0.042 0.000 1.433 859 Q HN 0.605 nan 8.270 nan 0.000 0.513 860 Q N -0.182 119.599 119.800 -0.032 0.000 2.395 860 Q HA 0.095 4.435 4.340 -0.000 0.000 0.271 860 Q C 1.168 177.145 176.000 -0.039 0.000 1.026 860 Q CA 0.790 56.576 55.803 -0.030 0.000 0.900 860 Q CB 0.567 29.290 28.738 -0.025 0.000 1.266 860 Q HN 0.424 nan 8.270 nan 0.000 0.430 861 S N -0.643 115.036 115.700 -0.035 0.000 2.511 861 S HA 0.128 4.598 4.470 -0.000 0.000 0.214 861 S C 0.596 175.170 174.600 -0.044 0.000 0.997 861 S CA -0.409 57.762 58.200 -0.048 0.000 0.908 861 S CB 0.606 63.778 63.200 -0.047 0.000 0.803 861 S HN 0.325 nan 8.310 nan 0.000 0.504 862 S N 1.516 117.203 115.700 -0.021 0.000 2.645 862 S HA 0.705 5.175 4.470 -0.000 0.000 0.266 862 S C 0.282 174.872 174.600 -0.017 0.000 1.258 862 S CA -0.190 58.010 58.200 -0.001 0.000 0.990 862 S CB 0.928 64.138 63.200 0.015 0.000 0.967 862 S HN 0.869 nan 8.310 nan 0.000 0.556 863 c N 0.583 119.181 118.600 -0.002 0.000 3.320 863 c HA 0.554 5.124 4.570 -0.000 0.000 0.335 863 c C -0.451 173.617 174.090 -0.037 0.000 1.430 863 c CA -1.328 54.971 56.329 -0.051 0.000 1.271 863 c CB 0.672 43.108 42.510 -0.124 0.000 1.609 863 c HN 0.825 nan 8.230 nan 0.000 0.457 864 N N 2.509 121.153 118.700 -0.092 0.000 2.359 864 N HA 0.074 4.814 4.740 -0.000 0.000 0.261 864 N C -0.925 174.584 175.510 -0.002 0.000 1.267 864 N CA -0.294 52.721 53.050 -0.059 0.000 0.864 864 N CB 1.138 39.568 38.487 -0.095 0.000 1.063 864 N HN 0.628 nan 8.380 nan 0.000 0.474 865 P HA -0.134 nan 4.420 nan 0.000 0.219 865 P C 1.110 178.518 177.300 0.181 0.000 1.146 865 P CA 1.048 64.230 63.100 0.137 0.000 0.808 865 P CB 0.515 32.270 31.700 0.091 0.000 0.779 866 V N -0.032 119.949 119.914 0.113 0.000 2.743 866 V HA -0.057 4.063 4.120 -0.000 0.000 0.237 866 V C 2.774 178.938 176.094 0.117 0.000 1.113 866 V CA 2.133 64.508 62.300 0.126 0.000 1.141 866 V CB -1.225 30.637 31.823 0.065 0.000 0.873 866 V HN 0.207 nan 8.190 nan 0.000 0.486 867 T N -2.208 112.333 114.554 -0.022 0.000 3.043 867 T HA 0.203 4.553 4.350 -0.000 0.000 0.263 867 T C 1.687 176.127 174.700 -0.433 0.000 1.094 867 T CA 1.205 63.236 62.100 -0.116 0.000 1.127 867 T CB 0.392 69.197 68.868 -0.106 0.000 0.905 867 T HN 1.021 nan 8.240 nan 0.000 0.490 868 G N 0.892 109.277 108.800 -0.692 0.000 2.179 868 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 868 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 868 G C 0.044 174.519 174.900 -0.708 0.000 0.977 868 G CA 0.267 44.471 45.100 -1.493 0.000 0.641 868 G HN 0.877 nan 8.290 nan 0.000 0.533 869 Q N 1.003 120.565 119.800 -0.397 0.000 2.239 869 Q HA 0.428 4.768 4.340 -0.000 0.000 0.286 869 Q C 0.763 176.655 176.000 -0.180 0.000 1.102 869 Q CA 0.124 55.786 55.803 -0.235 0.000 0.936 869 Q CB -0.250 28.395 28.738 -0.156 0.000 1.127 869 Q HN 0.455 nan 8.270 nan 0.000 0.380 870 c N 3.696 122.206 118.600 -0.150 0.000 2.595 870 c HA 0.176 4.746 4.570 -0.000 0.000 0.384 870 c C 0.485 174.525 174.090 -0.082 0.000 1.289 870 c CA -0.519 55.746 56.329 -0.105 0.000 2.372 870 c CB 0.609 43.065 42.510 -0.089 0.000 2.593 870 c HN 0.799 nan 8.230 nan 0.000 0.639 871 Q N 1.162 120.923 119.800 -0.064 0.000 2.431 871 Q HA 0.205 4.545 4.340 -0.000 0.000 0.234 871 Q C -0.561 175.408 176.000 -0.052 0.000 1.203 871 Q CA -0.243 55.526 55.803 -0.056 0.000 0.902 871 Q CB 0.018 28.729 28.738 -0.045 0.000 1.455 871 Q HN 0.836 nan 8.270 nan 0.000 0.515 872 c N 3.774 122.339 118.600 -0.058 0.000 2.652 872 c HA 0.214 4.784 4.570 -0.000 0.000 0.412 872 c C 0.868 174.922 174.090 -0.059 0.000 1.294 872 c CA -0.667 55.629 56.329 -0.055 0.000 2.127 872 c CB -0.339 42.133 42.510 -0.063 0.000 2.691 872 c HN 0.765 nan 8.230 nan 0.000 0.615 873 L N 3.275 124.471 121.223 -0.045 0.000 2.475 873 L HA 0.288 4.628 4.340 -0.000 0.000 0.253 873 L C -1.934 174.880 176.870 -0.093 0.000 1.198 873 L CA -1.398 53.413 54.840 -0.048 0.000 0.814 873 L CB 0.059 42.111 42.059 -0.011 0.000 1.134 873 L HN 0.373 nan 8.230 nan 0.000 0.478 874 P HA -0.075 nan 4.420 nan 0.000 0.260 874 P C -0.606 176.535 177.300 -0.265 0.000 1.172 874 P CA 0.656 63.596 63.100 -0.266 0.000 0.760 874 P CB 0.096 31.679 31.700 -0.195 0.000 0.773 875 H N -1.458 117.464 119.070 -0.248 0.000 3.080 875 H HA -0.129 4.427 4.556 -0.000 0.000 0.254 875 H C -0.308 174.868 175.328 -0.254 0.000 1.179 875 H CA 0.331 56.130 56.048 -0.415 0.000 1.144 875 H CB -2.162 27.103 29.762 -0.828 0.000 1.261 875 H HN 0.157 nan 8.280 nan 0.000 0.333 876 V N 1.503 121.359 119.914 -0.096 0.000 2.435 876 V HA 0.529 4.648 4.120 -0.000 0.000 0.290 876 V C 0.692 176.749 176.094 -0.062 0.000 1.030 876 V CA 0.143 62.412 62.300 -0.052 0.000 0.881 876 V CB 2.073 33.879 31.823 -0.029 0.000 0.983 876 V HN 0.496 nan 8.190 nan 0.000 0.445 877 S N 2.718 118.391 115.700 -0.045 0.000 2.810 877 S HA 1.011 5.481 4.470 -0.000 0.000 0.315 877 S C -0.044 174.535 174.600 -0.036 0.000 1.138 877 S CA -0.254 57.919 58.200 -0.045 0.000 0.889 877 S CB 1.868 65.043 63.200 -0.041 0.000 1.236 877 S HN 2.308 nan 8.310 nan 0.000 0.548 878 G N 0.199 108.976 108.800 -0.038 0.000 2.712 878 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 878 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 878 G C 0.078 174.947 174.900 -0.053 0.000 1.181 878 G CA -0.090 44.989 45.100 -0.036 0.000 0.762 878 G HN 0.861 nan 8.290 nan 0.000 0.641 879 R N 0.521 120.984 120.500 -0.061 0.000 2.083 879 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 879 R C 2.204 178.443 176.300 -0.101 0.000 1.137 879 R CA 2.497 58.537 56.100 -0.101 0.000 0.951 879 R CB -0.217 30.016 30.300 -0.112 0.000 0.851 879 R HN 0.715 nan 8.270 nan 0.000 0.434 880 D N -1.179 119.183 120.400 -0.065 0.000 2.340 880 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 880 D C 0.348 176.624 176.300 -0.040 0.000 1.039 880 D CA 0.184 54.152 54.000 -0.053 0.000 0.866 880 D CB -0.487 40.295 40.800 -0.029 0.000 0.913 880 D HN 0.309 nan 8.370 nan 0.000 0.523 881 c N -0.072 118.505 118.600 -0.038 0.000 4.454 881 c HA -0.014 4.556 4.570 -0.000 0.000 0.301 881 c C 1.606 175.697 174.090 0.002 0.000 1.366 881 c CA 0.244 56.558 56.329 -0.024 0.000 2.016 881 c CB -2.433 40.060 42.510 -0.027 0.000 1.253 881 c HN 0.639 nan 8.230 nan 0.000 0.770 882 G N -0.890 107.913 108.800 0.006 0.000 3.502 882 G HA2 0.452 4.412 3.960 -0.000 0.000 0.267 882 G HA3 0.452 4.412 3.960 -0.000 0.000 0.267 882 G C 0.142 175.058 174.900 0.027 0.000 1.090 882 G CA 0.689 45.806 45.100 0.028 0.000 0.795 882 G HN 0.544 nan 8.290 nan 0.000 0.535 883 T N 0.289 114.850 114.554 0.012 0.000 2.921 883 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 883 T C -0.393 174.306 174.700 -0.002 0.000 1.013 883 T CA -0.419 61.685 62.100 0.006 0.000 0.990 883 T CB 1.698 70.564 68.868 -0.003 0.000 1.023 883 T HN 0.034 nan 8.240 nan 0.000 0.447 884 c N 2.810 121.408 118.600 -0.003 0.000 2.605 884 c HA 0.297 4.867 4.570 -0.000 0.000 0.404 884 c C 0.835 174.914 174.090 -0.018 0.000 1.284 884 c CA -0.569 55.757 56.329 -0.006 0.000 2.199 884 c CB -0.262 42.240 42.510 -0.013 0.000 2.647 884 c HN 0.752 nan 8.230 nan 0.000 0.604 885 D N 2.828 123.220 120.400 -0.014 0.000 2.399 885 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 885 D C -2.180 174.152 176.300 0.054 0.000 1.133 885 D CA -0.855 53.146 54.000 0.001 0.000 0.890 885 D CB 0.219 40.988 40.800 -0.050 0.000 1.201 885 D HN 0.308 nan 8.370 nan 0.000 0.432 886 P HA 0.113 nan 4.420 nan 0.000 0.261 886 P C 0.687 177.997 177.300 0.017 0.000 1.183 886 P CA 0.666 63.760 63.100 -0.010 0.000 0.761 886 P CB 0.524 32.225 31.700 0.001 0.000 0.785 887 G N 1.218 109.924 108.800 -0.156 0.000 2.176 887 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 887 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 887 G C -0.452 174.141 174.900 -0.513 0.000 0.986 887 G CA -0.476 44.475 45.100 -0.247 0.000 0.643 887 G HN 0.438 nan 8.290 nan 0.000 0.522 888 Y N -0.870 119.145 120.300 -0.475 0.000 2.536 888 Y HA 0.770 5.320 4.550 -0.000 0.000 0.347 888 Y C 0.234 175.783 175.900 -0.586 0.000 1.000 888 Y CA -1.113 56.769 58.100 -0.362 0.000 1.051 888 Y CB 1.597 39.944 38.460 -0.187 0.000 1.259 888 Y HN 0.162 nan 8.280 nan 0.000 0.468 889 Y N -1.091 119.271 120.300 0.102 0.000 2.705 889 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 889 Y C -0.009 175.917 175.900 0.044 0.000 1.157 889 Y CA -1.867 56.263 58.100 0.049 0.000 1.091 889 Y CB 1.296 39.755 38.460 -0.001 0.000 1.301 889 Y HN 0.678 nan 8.280 nan 0.000 0.488 890 N N 1.385 120.205 118.700 0.200 0.000 2.648 890 N HA -0.200 4.540 4.740 -0.000 0.000 0.265 890 N C 0.215 175.747 175.510 0.036 0.000 1.100 890 N CA 0.018 53.115 53.050 0.079 0.000 0.715 890 N CB -0.241 38.281 38.487 0.058 0.000 0.881 890 N HN 0.730 nan 8.380 nan 0.000 0.548 891 L N 2.138 123.373 121.223 0.020 0.000 2.131 891 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 891 L C 2.453 179.284 176.870 -0.064 0.000 1.092 891 L CA 1.733 56.582 54.840 0.016 0.000 0.759 891 L CB -0.161 41.923 42.059 0.042 0.000 0.903 891 L HN 0.484 nan 8.230 nan 0.000 0.435 892 Q N -0.522 119.137 119.800 -0.235 0.000 2.541 892 Q HA -0.093 4.247 4.340 -0.000 0.000 0.215 892 Q C 1.920 177.720 176.000 -0.333 0.000 0.977 892 Q CA 1.025 56.462 55.803 -0.611 0.000 0.934 892 Q CB -1.119 27.187 28.738 -0.720 0.000 0.988 892 Q HN 0.763 nan 8.270 nan 0.000 0.521 893 S N 0.397 116.025 115.700 -0.120 0.000 2.423 893 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 893 S C 1.683 176.290 174.600 0.011 0.000 1.014 893 S CA 0.849 59.026 58.200 -0.038 0.000 0.965 893 S CB -0.558 62.648 63.200 0.009 0.000 0.785 893 S HN 0.631 nan 8.310 nan 0.000 0.495 894 G N 0.287 109.117 108.800 0.050 0.000 2.168 894 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 894 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 894 G C 0.524 175.470 174.900 0.076 0.000 0.977 894 G CA 0.623 45.795 45.100 0.120 0.000 0.659 894 G HN 0.590 nan 8.290 nan 0.000 0.533 895 Q N -0.773 119.061 119.800 0.057 0.000 2.149 895 Q HA 0.511 4.851 4.340 -0.000 0.000 0.221 895 Q C 0.921 176.950 176.000 0.048 0.000 0.807 895 Q CA 1.433 57.264 55.803 0.047 0.000 1.000 895 Q CB 1.064 29.829 28.738 0.045 0.000 1.157 895 Q HN 1.931 nan 8.270 nan 0.000 0.487 896 G N -0.617 108.215 108.800 0.054 0.000 2.629 896 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 896 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 896 G C -0.290 174.664 174.900 0.091 0.000 1.232 896 G CA -0.739 44.393 45.100 0.053 0.000 0.803 896 G HN 0.165 nan 8.290 nan 0.000 0.638 897 c N 1.095 119.756 118.600 0.102 0.000 2.703 897 c HA 0.583 5.153 4.570 -0.000 0.000 0.411 897 c C 0.931 175.177 174.090 0.259 0.000 1.290 897 c CA 0.646 57.068 56.329 0.156 0.000 2.054 897 c CB -0.183 42.413 42.510 0.143 0.000 2.732 897 c HN 0.997 nan 8.230 nan 0.000 0.650 898 E N 1.548 121.911 120.200 0.272 0.000 2.450 898 E HA 0.849 5.199 4.350 -0.000 0.000 0.272 898 E C -0.907 175.800 176.600 0.179 0.000 0.967 898 E CA -1.043 55.514 56.400 0.260 0.000 0.818 898 E CB 1.669 31.458 29.700 0.149 0.000 1.401 898 E HN 0.852 nan 8.360 nan 0.000 0.450 899 R N 0.000 120.525 120.500 0.042 0.000 2.786 899 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 899 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 899 R CB 0.000 30.134 30.300 -0.276 0.000 0.687 899 R HN 0.000 nan 8.270 nan 0.000 0.535