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 2x2m_1_B DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KIXXXPKWEF PRKNLVLGKT LGEXXXXKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES XXXXXXXXXX XXXXXXXXXX XXXXXALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM VK 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 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 700 G C 0.000 174.906 174.900 0.010 0.000 0.946 700 G CA 0.000 45.105 45.100 0.009 0.000 0.502 701 P HA -0.031 nan 4.420 nan 0.000 0.217 701 P C 2.013 179.317 177.300 0.007 0.000 1.148 701 P CA 0.642 63.746 63.100 0.007 0.000 0.828 701 P CB 0.259 31.961 31.700 0.003 0.000 0.783 702 L N -0.198 121.027 121.223 0.004 0.000 2.068 702 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 702 L C 2.306 179.183 176.870 0.012 0.000 1.076 702 L CA 2.160 57.000 54.840 0.000 0.000 0.753 702 L CB -1.476 40.579 42.059 -0.007 0.000 0.910 702 L HN -0.024 nan 8.230 nan 0.000 0.439 703 S N -0.781 114.928 115.700 0.015 0.000 2.382 703 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 703 S C 2.097 176.717 174.600 0.034 0.000 1.027 703 S CA 1.494 59.708 58.200 0.024 0.000 0.991 703 S CB -1.077 62.135 63.200 0.020 0.000 0.823 703 S HN 0.463 nan 8.310 nan 0.000 0.469 704 L N 1.156 122.397 121.223 0.029 0.000 2.012 704 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 704 L C 3.031 179.932 176.870 0.050 0.000 1.073 704 L CA 1.576 56.437 54.840 0.035 0.000 0.748 704 L CB -0.830 41.245 42.059 0.027 0.000 0.891 704 L HN 0.359 nan 8.230 nan 0.000 0.431 705 S N -0.815 114.912 115.700 0.045 0.000 2.399 705 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 705 S C 1.940 176.604 174.600 0.106 0.000 1.022 705 S CA 0.942 59.179 58.200 0.062 0.000 0.983 705 S CB -0.020 63.195 63.200 0.025 0.000 0.803 705 S HN 0.156 nan 8.310 nan 0.000 0.480 706 V N 1.531 121.496 119.914 0.086 0.000 2.323 706 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 706 V C 2.209 178.408 176.094 0.175 0.000 1.041 706 V CA 1.975 64.352 62.300 0.128 0.000 1.025 706 V CB -0.647 31.221 31.823 0.074 0.000 0.656 706 V HN 0.436 nan 8.190 nan 0.000 0.451 707 D N 0.494 120.961 120.400 0.111 0.000 2.106 707 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 707 D C 2.137 178.497 176.300 0.101 0.000 0.997 707 D CA 1.826 55.881 54.000 0.091 0.000 0.834 707 D CB -0.214 40.621 40.800 0.059 0.000 0.956 707 D HN 0.348 nan 8.370 nan 0.000 0.448 708 A N -0.370 122.517 122.820 0.111 0.000 1.892 708 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 708 A C 2.288 179.959 177.584 0.144 0.000 1.188 708 A CA 1.730 53.833 52.037 0.109 0.000 0.631 708 A CB -1.356 17.708 19.000 0.107 0.000 0.822 708 A HN 0.455 nan 8.150 nan 0.000 0.447 709 F N 1.223 121.204 119.950 0.053 0.000 2.102 709 F HA -0.109 4.418 4.527 0.001 0.000 0.298 709 F C 2.643 178.489 175.800 0.076 0.000 1.105 709 F CA 2.728 60.775 58.000 0.079 0.000 1.239 709 F CB -0.559 38.493 39.000 0.087 0.000 0.991 709 F HN 0.271 nan 8.300 nan 0.000 0.474 710 K N 0.859 121.270 120.400 0.018 0.000 2.097 710 K HA 0.157 4.477 4.320 -0.000 0.000 0.205 710 K C 1.358 177.911 176.600 -0.078 0.000 1.050 710 K CA 1.683 57.925 56.287 -0.075 0.000 0.938 710 K CB -2.047 30.479 32.500 0.044 0.000 0.718 710 K HN 0.479 nan 8.250 nan 0.000 0.442 716 K N -0.838 119.487 120.400 -0.124 0.000 2.446 716 K HA 0.306 4.625 4.320 -0.000 0.000 0.203 716 K C 0.362 176.751 176.600 -0.353 0.000 1.027 716 K CA 0.076 56.203 56.287 -0.267 0.000 1.166 716 K CB -0.427 31.819 32.500 -0.423 0.000 0.869 716 K HN 0.282 nan 8.250 nan 0.000 0.504 717 W N 0.873 122.251 121.300 0.130 0.000 2.975 717 W HA 0.256 4.916 4.660 0.001 0.000 0.316 717 W C 0.099 176.759 176.519 0.235 0.000 1.131 717 W CA -0.723 56.750 57.345 0.213 0.000 1.624 717 W CB 0.661 30.309 29.460 0.314 0.000 1.038 717 W HN 0.037 nan 8.180 nan 0.000 0.571 718 E N 1.431 121.834 120.200 0.338 0.000 2.360 718 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 718 E C -1.251 175.511 176.600 0.272 0.000 1.022 718 E CA -0.156 56.396 56.400 0.253 0.000 0.887 718 E CB 0.285 30.067 29.700 0.137 0.000 0.990 718 E HN -0.018 nan 8.360 nan 0.000 0.426 719 F N 5.947 125.955 119.950 0.098 0.000 2.561 719 F HA 0.501 5.028 4.527 -0.001 0.000 0.313 719 F C -2.405 173.433 175.800 0.062 0.000 1.126 719 F CA -2.649 55.396 58.000 0.074 0.000 0.918 719 F CB 1.723 40.781 39.000 0.096 0.000 1.199 719 F HN 0.356 nan 8.300 nan 0.000 0.444 720 P HA 0.137 nan 4.420 nan 0.000 0.267 720 P C 0.194 177.344 177.300 -0.250 0.000 1.205 720 P CA -0.069 62.825 63.100 -0.343 0.000 0.765 720 P CB 1.141 32.633 31.700 -0.347 0.000 0.828 721 R N 4.477 124.953 120.500 -0.041 0.000 2.117 721 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 721 R C 2.039 178.363 176.300 0.039 0.000 1.143 721 R CA 2.285 58.415 56.100 0.051 0.000 0.968 721 R CB -1.135 29.192 30.300 0.046 0.000 0.863 721 R HN 0.386 nan 8.270 nan 0.000 0.444 722 K N -0.870 119.518 120.400 -0.020 0.000 2.439 722 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 722 K C 0.869 177.478 176.600 0.014 0.000 1.041 722 K CA 1.293 57.577 56.287 -0.006 0.000 0.970 722 K CB -0.722 31.761 32.500 -0.028 0.000 0.773 722 K HN 0.363 nan 8.250 nan 0.000 0.479 723 N N 0.305 119.002 118.700 -0.005 0.000 2.322 723 N HA 0.219 4.958 4.740 -0.000 0.000 0.194 723 N C -0.592 175.162 175.510 0.406 0.000 1.126 723 N CA -0.052 53.073 53.050 0.125 0.000 0.845 723 N CB 0.197 38.644 38.487 -0.067 0.000 0.976 723 N HN 0.378 nan 8.380 nan 0.000 0.475 724 L N 0.494 121.932 121.223 0.358 0.000 2.333 724 L HA 0.524 4.863 4.340 -0.000 0.000 0.280 724 L C -1.129 175.867 176.870 0.210 0.000 1.004 724 L CA -0.768 54.288 54.840 0.361 0.000 0.820 724 L CB 1.825 44.120 42.059 0.392 0.000 1.247 724 L HN -0.282 nan 8.230 nan 0.000 0.416 725 V N 6.355 126.378 119.914 0.181 0.000 2.407 725 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 725 V C 0.038 176.168 176.094 0.061 0.000 1.018 725 V CA -0.611 61.751 62.300 0.103 0.000 0.842 725 V CB 1.494 33.364 31.823 0.079 0.000 0.996 725 V HN 0.630 nan 8.190 nan 0.000 0.426 726 L N 4.206 125.455 121.223 0.044 0.000 2.395 726 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 726 L C 1.023 177.895 176.870 0.004 0.000 1.133 726 L CA 0.184 55.039 54.840 0.026 0.000 0.812 726 L CB 0.921 42.997 42.059 0.029 0.000 1.125 726 L HN 0.761 nan 8.230 nan 0.000 0.452 727 G N 1.499 110.295 108.800 -0.007 0.000 3.252 727 G HA2 0.340 4.300 3.960 -0.000 0.000 0.181 727 G HA3 0.340 4.300 3.960 -0.000 0.000 0.181 727 G C -0.941 173.955 174.900 -0.006 0.000 1.187 727 G CA -0.665 44.425 45.100 -0.017 0.000 0.886 727 G HN 0.631 nan 8.290 nan 0.000 0.615 728 K N -0.190 120.206 120.400 -0.007 0.000 2.276 728 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 728 K C -0.516 176.094 176.600 0.017 0.000 1.001 728 K CA 0.062 56.353 56.287 0.006 0.000 0.927 728 K CB 0.383 32.888 32.500 0.008 0.000 0.969 728 K HN 0.178 nan 8.250 nan 0.000 0.490 729 T N 2.800 117.366 114.554 0.020 0.000 2.901 729 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 729 T C 1.108 175.830 174.700 0.037 0.000 1.012 729 T CA -0.412 61.704 62.100 0.026 0.000 1.135 729 T CB 0.459 69.339 68.868 0.020 0.000 0.936 729 T HN 0.536 nan 8.240 nan 0.000 0.539 730 L N 2.058 123.309 121.223 0.048 0.000 2.357 730 L HA 0.407 4.747 4.340 -0.000 0.000 0.211 730 L C 1.293 178.190 176.870 0.046 0.000 1.075 730 L CA 0.060 54.937 54.840 0.063 0.000 0.830 730 L CB 0.146 42.261 42.059 0.093 0.000 0.996 730 L HN 0.793 nan 8.230 nan 0.000 0.467 731 G N -1.061 107.759 108.800 0.034 0.000 2.411 731 G HA2 0.393 4.353 3.960 -0.000 0.000 0.295 731 G HA3 0.393 4.353 3.960 -0.000 0.000 0.295 731 G C -1.669 173.239 174.900 0.013 0.000 1.542 731 G CA -0.473 44.640 45.100 0.022 0.000 0.814 731 G HN -0.191 nan 8.290 nan 0.000 0.557 738 V N 3.545 123.468 119.914 0.015 0.000 2.623 738 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 738 V C -0.538 175.578 176.094 0.038 0.000 1.054 738 V CA -0.851 61.466 62.300 0.028 0.000 0.882 738 V CB 1.721 33.564 31.823 0.035 0.000 1.002 738 V HN 0.547 nan 8.190 nan 0.000 0.424 739 V N 1.689 121.627 119.914 0.040 0.000 2.864 739 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 739 V C -0.248 175.873 176.094 0.045 0.000 1.073 739 V CA -1.075 61.248 62.300 0.039 0.000 0.956 739 V CB 1.836 33.673 31.823 0.025 0.000 1.023 739 V HN 0.821 nan 8.190 nan 0.000 0.435 740 K N 1.864 122.281 120.400 0.029 0.000 2.326 740 K HA 0.695 5.015 4.320 -0.000 0.000 0.275 740 K C -0.144 176.428 176.600 -0.047 0.000 1.018 740 K CA 0.541 56.808 56.287 -0.032 0.000 0.962 740 K CB 0.993 33.445 32.500 -0.080 0.000 0.953 740 K HN 1.292 nan 8.250 nan 0.000 0.475 741 A N 1.885 124.660 122.820 -0.076 0.000 2.581 741 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 741 A C -1.285 176.275 177.584 -0.040 0.000 1.119 741 A CA -0.644 51.375 52.037 -0.030 0.000 0.670 741 A CB 2.021 21.032 19.000 0.018 0.000 1.280 741 A HN 0.576 nan 8.150 nan 0.000 0.425 742 T N -0.520 114.052 114.554 0.030 0.000 2.912 742 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 742 T C -1.133 173.712 174.700 0.241 0.000 1.052 742 T CA 0.355 62.513 62.100 0.097 0.000 0.996 742 T CB 1.264 70.159 68.868 0.044 0.000 1.070 742 T HN 2.027 nan 8.240 nan 0.000 0.465 743 A N 3.674 126.646 122.820 0.254 0.000 2.343 743 A HA 0.739 5.058 4.320 -0.000 0.000 0.308 743 A C -1.229 176.528 177.584 0.288 0.000 1.092 743 A CA -0.606 51.576 52.037 0.242 0.000 0.751 743 A CB 0.709 19.624 19.000 -0.143 0.000 1.203 743 A HN 0.794 nan 8.150 nan 0.000 0.452 744 F N 2.939 123.002 119.950 0.188 0.000 2.411 744 F HA 0.494 5.021 4.527 -0.001 0.000 0.350 744 F C 0.943 176.829 175.800 0.143 0.000 1.114 744 F CA 0.567 58.470 58.000 -0.162 0.000 1.135 744 F CB 0.353 39.129 39.000 -0.374 0.000 1.120 744 F HN 0.907 nan 8.300 nan 0.000 0.495 745 H N 3.747 122.456 119.070 -0.603 0.000 2.819 745 H HA -0.214 4.342 4.556 -0.000 0.000 0.315 745 H C -1.109 174.222 175.328 0.006 0.000 1.242 745 H CA 0.131 55.932 56.048 -0.412 0.000 1.157 745 H CB -1.460 28.007 29.762 -0.491 0.000 1.451 745 H HN 0.603 nan 8.280 nan 0.000 0.430 746 L N 1.710 122.895 121.223 -0.064 0.000 2.385 746 L HA 0.191 4.531 4.340 -0.000 0.000 0.281 746 L C 0.525 177.261 176.870 -0.224 0.000 1.106 746 L CA 0.338 55.103 54.840 -0.125 0.000 0.856 746 L CB 0.112 41.965 42.059 -0.344 0.000 1.186 746 L HN 0.446 nan 8.230 nan 0.000 0.453 747 K N 4.982 125.278 120.400 -0.173 0.000 3.730 747 K HA -0.244 4.076 4.320 -0.000 0.000 0.276 747 K C 1.061 177.537 176.600 -0.207 0.000 0.904 747 K CA 0.590 56.773 56.287 -0.173 0.000 0.741 747 K CB -1.692 30.748 32.500 -0.100 0.000 1.542 747 K HN 1.196 nan 8.250 nan 0.000 0.446 748 G N 0.066 108.683 108.800 -0.305 0.000 2.212 748 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.266 748 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.266 748 G C 0.067 174.907 174.900 -0.100 0.000 0.978 748 G CA 0.650 45.649 45.100 -0.169 0.000 0.632 748 G HN 0.473 nan 8.290 nan 0.000 0.537 749 R N 1.144 121.559 120.500 -0.141 0.000 2.296 749 R HA 0.581 4.921 4.340 -0.000 0.000 0.323 749 R C 0.849 177.108 176.300 -0.068 0.000 1.067 749 R CA 0.401 56.437 56.100 -0.107 0.000 0.946 749 R CB 0.872 31.080 30.300 -0.153 0.000 0.991 749 R HN 0.528 nan 8.270 nan 0.000 0.448 750 A N 2.942 125.729 122.820 -0.055 0.000 2.425 750 A HA 0.559 4.879 4.320 -0.000 0.000 0.249 750 A C 1.024 178.490 177.584 -0.197 0.000 1.084 750 A CA 0.530 52.499 52.037 -0.113 0.000 0.781 750 A CB 0.038 18.981 19.000 -0.095 0.000 1.019 750 A HN 0.883 nan 8.150 nan 0.000 0.490 751 G N 0.321 108.878 108.800 -0.405 0.000 2.539 751 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 751 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 751 G C -0.342 174.362 174.900 -0.328 0.000 1.233 751 G CA 0.375 45.278 45.100 -0.328 0.000 0.936 751 G HN 1.085 nan 8.290 nan 0.000 0.571 752 Y N 0.848 121.178 120.300 0.051 0.000 2.342 752 Y HA 0.609 5.158 4.550 -0.000 0.000 0.334 752 Y C 0.907 176.807 175.900 -0.001 0.000 1.067 752 Y CA 0.136 58.288 58.100 0.087 0.000 1.128 752 Y CB 2.324 40.862 38.460 0.130 0.000 1.200 752 Y HN 0.539 nan 8.280 nan 0.000 0.464 753 T N 2.274 116.911 114.554 0.138 0.000 2.812 753 T HA 0.243 4.593 4.350 -0.000 0.000 0.282 753 T C -0.351 174.354 174.700 0.008 0.000 0.990 753 T CA -0.836 61.271 62.100 0.012 0.000 0.960 753 T CB 0.923 69.715 68.868 -0.127 0.000 0.948 753 T HN 0.488 nan 8.240 nan 0.000 0.438 754 T N 3.700 118.241 114.554 -0.023 0.000 2.834 754 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 754 T C 0.377 175.050 174.700 -0.045 0.000 0.966 754 T CA -0.362 61.674 62.100 -0.107 0.000 1.141 754 T CB 0.104 68.843 68.868 -0.215 0.000 0.905 754 T HN 0.585 nan 8.240 nan 0.000 0.535 755 V N 0.060 119.944 119.914 -0.051 0.000 3.181 755 V HA 1.014 5.134 4.120 -0.000 0.000 0.308 755 V C -0.512 175.639 176.094 0.096 0.000 1.214 755 V CA -1.603 60.767 62.300 0.116 0.000 1.053 755 V CB 1.647 33.542 31.823 0.120 0.000 1.069 755 V HN 0.952 nan 8.190 nan 0.000 0.441 756 A N 0.749 123.685 122.820 0.193 0.000 2.311 756 A HA 0.933 5.253 4.320 -0.000 0.000 0.334 756 A C -0.747 176.892 177.584 0.092 0.000 1.139 756 A CA -0.790 51.338 52.037 0.152 0.000 0.830 756 A CB 1.767 20.884 19.000 0.194 0.000 1.234 756 A HN 1.501 nan 8.150 nan 0.000 0.483 757 V N 2.499 122.451 119.914 0.064 0.000 2.482 757 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 757 V C -0.350 175.761 176.094 0.027 0.000 1.026 757 V CA -0.685 61.640 62.300 0.040 0.000 0.856 757 V CB 1.639 33.485 31.823 0.038 0.000 1.001 757 V HN 0.883 nan 8.190 nan 0.000 0.424 758 K N 6.699 127.106 120.400 0.011 0.000 2.201 758 K HA 0.759 5.079 4.320 -0.000 0.000 0.278 758 K C -0.385 176.205 176.600 -0.017 0.000 1.027 758 K CA -0.288 55.999 56.287 -0.001 0.000 0.909 758 K CB 1.561 34.058 32.500 -0.005 0.000 1.062 758 K HN 0.788 nan 8.250 nan 0.000 0.465 759 M N 0.573 120.164 119.600 -0.014 0.000 2.704 759 M HA 0.452 4.932 4.480 -0.000 0.000 0.284 759 M C -0.979 175.307 176.300 -0.024 0.000 1.275 759 M CA -1.163 54.124 55.300 -0.022 0.000 0.811 759 M CB 0.952 33.547 32.600 -0.008 0.000 1.741 759 M HN 0.261 nan 8.290 nan 0.000 0.458 760 L N 2.392 123.599 121.223 -0.027 0.000 2.410 760 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 760 L C 0.398 177.259 176.870 -0.015 0.000 1.152 760 L CA -0.169 54.656 54.840 -0.025 0.000 0.855 760 L CB 0.556 42.599 42.059 -0.027 0.000 1.129 760 L HN 0.695 nan 8.230 nan 0.000 0.463 761 K N 1.442 121.833 120.400 -0.015 0.000 2.234 761 K HA 0.005 4.325 4.320 -0.000 0.000 0.251 761 K C 0.049 176.645 176.600 -0.008 0.000 1.011 761 K CA -0.295 55.986 56.287 -0.010 0.000 0.889 761 K CB 0.356 32.849 32.500 -0.011 0.000 1.011 761 K HN 0.391 nan 8.250 nan 0.000 0.505 762 E N 2.048 122.245 120.200 -0.005 0.000 2.480 762 E HA -0.057 4.293 4.350 -0.000 0.000 0.258 762 E C -0.393 176.203 176.600 -0.005 0.000 0.984 762 E CA 0.005 56.403 56.400 -0.003 0.000 0.930 762 E CB -0.168 29.531 29.700 -0.001 0.000 0.936 762 E HN 0.670 nan 8.360 nan 0.000 0.466 763 N N -0.627 118.070 118.700 -0.005 0.000 2.816 763 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 763 N C -0.436 175.069 175.510 -0.009 0.000 1.100 763 N CA 0.774 53.820 53.050 -0.006 0.000 0.687 763 N CB -1.839 36.645 38.487 -0.004 0.000 1.003 763 N HN 0.714 nan 8.380 nan 0.000 0.554 764 A N 0.283 123.097 122.820 -0.011 0.000 2.511 764 A HA 0.459 4.779 4.320 -0.000 0.000 0.242 764 A C 1.075 178.649 177.584 -0.015 0.000 1.069 764 A CA 0.487 52.515 52.037 -0.016 0.000 0.763 764 A CB 0.300 19.288 19.000 -0.020 0.000 1.001 764 A HN 0.615 nan 8.150 nan 0.000 0.498 765 S N 2.676 118.366 115.700 -0.017 0.000 2.652 765 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 765 S C -1.805 172.783 174.600 -0.020 0.000 1.243 765 S CA -0.988 57.202 58.200 -0.016 0.000 0.999 765 S CB 0.721 63.911 63.200 -0.016 0.000 0.973 765 S HN 0.433 nan 8.310 nan 0.000 0.544 766 P HA -0.143 nan 4.420 nan 0.000 0.216 766 P C 1.774 179.057 177.300 -0.027 0.000 1.154 766 P CA 1.609 64.697 63.100 -0.020 0.000 0.865 766 P CB -0.244 31.448 31.700 -0.014 0.000 0.789 767 S N -0.668 115.017 115.700 -0.026 0.000 2.370 767 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 767 S C 1.841 176.417 174.600 -0.040 0.000 1.033 767 S CA 1.684 59.865 58.200 -0.031 0.000 1.011 767 S CB -0.674 62.509 63.200 -0.028 0.000 0.852 767 S HN 0.198 nan 8.310 nan 0.000 0.457 768 E N 0.172 120.349 120.200 -0.038 0.000 2.107 768 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 768 E C 2.022 178.592 176.600 -0.051 0.000 0.982 768 E CA 0.926 57.300 56.400 -0.043 0.000 0.809 768 E CB -0.252 29.426 29.700 -0.036 0.000 0.756 768 E HN 0.365 nan 8.360 nan 0.000 0.459 769 L N 1.741 122.934 121.223 -0.049 0.000 2.012 769 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 769 L C 2.305 179.127 176.870 -0.079 0.000 1.073 769 L CA 1.870 56.672 54.840 -0.064 0.000 0.748 769 L CB -0.494 41.534 42.059 -0.051 0.000 0.891 769 L HN -0.017 nan 8.230 nan 0.000 0.431 770 R N -0.567 119.895 120.500 -0.064 0.000 2.091 770 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 770 R C 1.871 178.131 176.300 -0.067 0.000 1.136 770 R CA 1.966 58.028 56.100 -0.065 0.000 0.959 770 R CB -0.508 29.763 30.300 -0.047 0.000 0.856 770 R HN 0.430 nan 8.270 nan 0.000 0.437 771 D N 0.876 121.239 120.400 -0.062 0.000 2.123 771 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 771 D C 1.842 178.108 176.300 -0.057 0.000 0.992 771 D CA 0.874 54.837 54.000 -0.061 0.000 0.833 771 D CB -0.241 40.522 40.800 -0.062 0.000 0.954 771 D HN 0.178 nan 8.370 nan 0.000 0.455 772 L N 0.456 121.638 121.223 -0.068 0.000 2.056 772 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 772 L C 2.137 178.958 176.870 -0.081 0.000 1.078 772 L CA 1.335 56.130 54.840 -0.075 0.000 0.749 772 L CB -0.559 41.442 42.059 -0.096 0.000 0.901 772 L HN 0.021 nan 8.230 nan 0.000 0.433 773 L N -1.418 119.730 121.223 -0.124 0.000 2.131 773 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 773 L C 2.653 179.497 176.870 -0.043 0.000 1.092 773 L CA 1.329 56.080 54.840 -0.148 0.000 0.759 773 L CB -0.615 41.313 42.059 -0.218 0.000 0.903 773 L HN 0.354 nan 8.230 nan 0.000 0.435 774 S N -0.269 115.403 115.700 -0.047 0.000 2.357 774 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 774 S C 1.921 176.507 174.600 -0.022 0.000 1.031 774 S CA 1.398 59.574 58.200 -0.041 0.000 0.982 774 S CB -0.008 63.165 63.200 -0.046 0.000 0.853 774 S HN 0.479 nan 8.310 nan 0.000 0.458 775 E N 0.039 120.243 120.200 0.007 0.000 2.033 775 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 775 E C 1.818 178.433 176.600 0.025 0.000 1.011 775 E CA 1.771 58.197 56.400 0.043 0.000 0.815 775 E CB -0.552 29.182 29.700 0.056 0.000 0.755 775 E HN 0.534 nan 8.360 nan 0.000 0.451 776 F N 2.298 122.156 119.950 -0.154 0.000 2.091 776 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 776 F C 2.095 177.750 175.800 -0.241 0.000 1.103 776 F CA 2.157 60.035 58.000 -0.202 0.000 1.228 776 F CB -0.867 38.031 39.000 -0.171 0.000 0.984 776 F HN 0.179 nan 8.300 nan 0.000 0.477 777 N N 0.296 118.843 118.700 -0.256 0.000 2.188 777 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 777 N C 1.845 177.172 175.510 -0.305 0.000 1.018 777 N CA 1.730 54.571 53.050 -0.349 0.000 0.858 777 N CB -0.107 38.274 38.487 -0.177 0.000 0.989 777 N HN 0.285 nan 8.380 nan 0.000 0.426 778 V N 1.750 121.526 119.914 -0.230 0.000 2.379 778 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 778 V C 2.538 178.411 176.094 -0.368 0.000 1.044 778 V CA 0.953 63.107 62.300 -0.243 0.000 1.036 778 V CB -0.405 31.316 31.823 -0.170 0.000 0.664 778 V HN 0.287 nan 8.190 nan 0.000 0.453 779 L N -0.383 120.594 121.223 -0.410 0.000 2.131 779 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 779 L C 2.541 179.111 176.870 -0.501 0.000 1.092 779 L CA 1.419 55.987 54.840 -0.453 0.000 0.759 779 L CB -0.655 41.200 42.059 -0.339 0.000 0.903 779 L HN 0.321 nan 8.230 nan 0.000 0.435 780 K N 0.066 120.065 120.400 -0.668 0.000 2.211 780 K HA -0.220 4.099 4.320 -0.000 0.000 0.204 780 K C 1.749 178.210 176.600 -0.232 0.000 1.047 780 K CA 1.324 57.168 56.287 -0.739 0.000 0.935 780 K CB -0.077 31.948 32.500 -0.791 0.000 0.728 780 K HN 0.513 nan 8.250 nan 0.000 0.452 781 Q N -0.256 119.424 119.800 -0.201 0.000 2.319 781 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 781 Q C -0.203 175.787 176.000 -0.018 0.000 0.884 781 Q CA -0.124 55.632 55.803 -0.077 0.000 0.938 781 Q CB 1.247 29.924 28.738 -0.102 0.000 1.098 781 Q HN -0.051 nan 8.270 nan 0.000 0.517 782 V N 1.406 121.289 119.914 -0.051 0.000 2.680 782 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 782 V C -1.234 174.893 176.094 0.055 0.000 1.052 782 V CA -0.557 61.768 62.300 0.041 0.000 0.908 782 V CB 1.954 33.694 31.823 -0.140 0.000 1.001 782 V HN 0.235 nan 8.190 nan 0.000 0.431 783 N N 4.445 123.213 118.700 0.113 0.000 2.875 783 N HA 0.256 4.996 4.740 -0.000 0.000 0.253 783 N C -1.927 173.405 175.510 -0.296 0.000 1.296 783 N CA -0.351 52.667 53.050 -0.052 0.000 0.816 783 N CB 0.826 39.328 38.487 0.025 0.000 1.504 783 N HN 0.932 nan 8.380 nan 0.000 0.582 784 H N 3.007 121.828 119.070 -0.416 0.000 3.085 784 H HA 0.264 4.819 4.556 -0.000 0.000 0.356 784 H C -2.300 172.847 175.328 -0.302 0.000 1.178 784 H CA -0.805 54.931 56.048 -0.520 0.000 1.214 784 H CB 2.551 31.826 29.762 -0.812 0.000 1.881 784 H HN 0.214 nan 8.280 nan 0.000 0.538 785 P HA -0.098 nan 4.420 nan 0.000 0.221 785 P C 0.432 177.438 177.300 -0.491 0.000 1.145 785 P CA 1.267 64.057 63.100 -0.517 0.000 0.795 785 P CB 0.150 31.476 31.700 -0.624 0.000 0.775 786 H N -1.932 117.201 119.070 0.105 0.000 2.469 786 H HA 0.333 4.889 4.556 -0.000 0.000 0.286 786 H C -0.190 175.211 175.328 0.121 0.000 1.106 786 H CA -0.121 56.010 56.048 0.138 0.000 1.055 786 H CB 0.430 30.269 29.762 0.129 0.000 1.618 786 H HN -0.028 nan 8.280 nan 0.000 0.559 787 V N 1.689 121.705 119.914 0.169 0.000 2.540 787 V HA 0.145 4.264 4.120 -0.000 0.000 0.302 787 V C 0.354 176.496 176.094 0.080 0.000 1.035 787 V CA -0.987 61.408 62.300 0.159 0.000 0.873 787 V CB 2.700 34.611 31.823 0.148 0.000 0.992 787 V HN 0.086 nan 8.190 nan 0.000 0.428 788 I N 4.253 124.893 120.570 0.116 0.000 2.752 788 I HA 0.101 4.270 4.170 -0.000 0.000 0.287 788 I C 0.478 176.561 176.117 -0.056 0.000 1.188 788 I CA 0.717 62.037 61.300 0.032 0.000 1.427 788 I CB 0.305 38.345 38.000 0.067 0.000 1.365 788 I HN 0.644 nan 8.210 nan 0.000 0.585 789 K N 6.909 127.222 120.400 -0.146 0.000 2.159 789 K HA 0.427 4.747 4.320 -0.000 0.000 0.266 789 K C -1.240 175.121 176.600 -0.398 0.000 0.975 789 K CA -0.885 55.260 56.287 -0.237 0.000 0.865 789 K CB 1.183 33.546 32.500 -0.229 0.000 1.087 789 K HN 0.574 nan 8.250 nan 0.000 0.446 790 L N 4.559 125.607 121.223 -0.292 0.000 2.292 790 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 790 L C -0.463 176.342 176.870 -0.108 0.000 1.065 790 L CA 0.267 54.955 54.840 -0.253 0.000 0.806 790 L CB 0.786 42.698 42.059 -0.244 0.000 1.175 790 L HN 0.790 nan 8.230 nan 0.000 0.431 791 Y N 3.762 124.172 120.300 0.183 0.000 2.479 791 Y HA 0.551 5.100 4.550 -0.000 0.000 0.283 791 Y C 1.384 177.488 175.900 0.340 0.000 1.109 791 Y CA 0.079 58.307 58.100 0.213 0.000 1.239 791 Y CB 0.617 39.085 38.460 0.014 0.000 1.108 791 Y HN 0.760 nan 8.280 nan 0.000 0.548 792 G N -0.474 108.597 108.800 0.452 0.000 2.325 792 G HA2 0.574 4.534 3.960 -0.000 0.000 0.295 792 G HA3 0.574 4.534 3.960 -0.000 0.000 0.295 792 G C -2.037 173.031 174.900 0.281 0.000 1.274 792 G CA -0.240 45.155 45.100 0.492 0.000 0.857 792 G HN 0.250 nan 8.290 nan 0.000 0.499 793 A N -1.795 121.176 122.820 0.251 0.000 2.604 793 A HA 0.681 5.000 4.320 -0.000 0.000 0.295 793 A C -1.097 176.568 177.584 0.135 0.000 1.067 793 A CA -0.208 51.852 52.037 0.039 0.000 0.683 793 A CB 1.145 19.942 19.000 -0.338 0.000 1.281 793 A HN 1.708 nan 8.150 nan 0.000 0.407 794 C N 1.705 121.057 119.300 0.087 0.000 2.319 794 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 794 C C 1.388 176.420 174.990 0.070 0.000 1.277 794 C CA 0.234 59.318 59.018 0.110 0.000 1.517 794 C CB 0.485 28.305 27.740 0.133 0.000 2.206 794 C HN 1.161 nan 8.230 nan 0.000 0.486 795 S N 0.520 116.263 115.700 0.071 0.000 2.684 795 S HA 0.078 4.548 4.470 -0.000 0.000 0.268 795 S C 1.519 176.147 174.600 0.047 0.000 1.075 795 S CA 0.819 59.073 58.200 0.092 0.000 1.184 795 S CB -0.286 63.008 63.200 0.158 0.000 1.129 795 S HN 0.832 nan 8.310 nan 0.000 0.630 796 Q N 1.378 121.191 119.800 0.021 0.000 2.014 796 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 796 Q C 1.262 177.271 176.000 0.014 0.000 0.993 796 Q CA 2.600 58.405 55.803 0.004 0.000 0.850 796 Q CB -1.975 26.763 28.738 -0.000 0.000 0.916 796 Q HN 1.021 nan 8.270 nan 0.000 0.417 797 D N -3.182 117.231 120.400 0.021 0.000 2.723 797 D HA 0.575 5.214 4.640 -0.000 0.000 0.247 797 D C 1.090 177.408 176.300 0.031 0.000 1.134 797 D CA 0.264 54.278 54.000 0.023 0.000 1.099 797 D CB -0.149 40.660 40.800 0.015 0.000 1.287 797 D HN 1.386 nan 8.370 nan 0.000 0.634 798 G N -0.405 108.412 108.800 0.027 0.000 2.649 798 G HA2 0.014 3.973 3.960 -0.000 0.000 0.413 798 G HA3 0.014 3.973 3.960 -0.000 0.000 0.413 798 G C -2.121 172.799 174.900 0.034 0.000 1.335 798 G CA 0.222 45.339 45.100 0.029 0.000 0.917 798 G HN 0.781 nan 8.290 nan 0.000 0.552 799 P HA 0.398 nan 4.420 nan 0.000 0.272 799 P C 0.095 177.411 177.300 0.025 0.000 1.223 799 P CA -0.742 62.372 63.100 0.024 0.000 0.784 799 P CB 0.731 32.439 31.700 0.014 0.000 0.923 800 L N 3.393 124.627 121.223 0.017 0.000 2.462 800 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 800 L C -0.906 175.942 176.870 -0.038 0.000 1.166 800 L CA 0.726 55.566 54.840 -0.001 0.000 0.880 800 L CB -0.764 41.274 42.059 -0.035 0.000 1.142 800 L HN 0.192 nan 8.230 nan 0.000 0.473 801 L N 6.522 127.719 121.223 -0.044 0.000 2.410 801 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 801 L C -0.996 175.820 176.870 -0.090 0.000 0.983 801 L CA -0.639 54.177 54.840 -0.040 0.000 0.822 801 L CB 1.830 43.899 42.059 0.017 0.000 1.285 801 L HN 0.513 nan 8.230 nan 0.000 0.409 802 L N 4.303 125.469 121.223 -0.096 0.000 2.307 802 L HA 0.578 4.917 4.340 -0.000 0.000 0.284 802 L C -0.509 176.349 176.870 -0.020 0.000 1.023 802 L CA -0.566 54.210 54.840 -0.106 0.000 0.810 802 L CB 1.969 43.959 42.059 -0.114 0.000 1.231 802 L HN 0.473 nan 8.230 nan 0.000 0.423 803 I N 4.398 124.977 120.570 0.015 0.000 2.312 803 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 803 I C 0.024 176.179 176.117 0.063 0.000 1.008 803 I CA -0.642 60.689 61.300 0.052 0.000 1.226 803 I CB 1.464 39.475 38.000 0.018 0.000 1.371 803 I HN 0.371 nan 8.210 nan 0.000 0.468 804 V N 1.620 121.560 119.914 0.044 0.000 3.102 804 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 804 V C -0.137 175.934 176.094 -0.039 0.000 1.135 804 V CA -1.063 61.173 62.300 -0.106 0.000 1.022 804 V CB 1.745 33.534 31.823 -0.056 0.000 1.056 804 V HN 0.746 nan 8.190 nan 0.000 0.436 805 E N 0.800 120.869 120.200 -0.219 0.000 2.502 805 E HA 0.009 4.359 4.350 -0.000 0.000 0.261 805 E C -1.404 175.294 176.600 0.162 0.000 0.974 805 E CA -0.009 56.413 56.400 0.036 0.000 0.936 805 E CB 0.322 29.986 29.700 -0.060 0.000 0.926 805 E HN 0.736 nan 8.360 nan 0.000 0.459 806 Y N 3.160 123.522 120.300 0.102 0.000 2.336 806 Y HA 0.398 4.947 4.550 -0.001 0.000 0.335 806 Y C -0.648 175.263 175.900 0.018 0.000 1.046 806 Y CA -0.873 57.256 58.100 0.049 0.000 1.198 806 Y CB 0.974 39.463 38.460 0.048 0.000 1.182 806 Y HN 0.447 nan 8.280 nan 0.000 0.502 807 A N 7.595 130.071 122.820 -0.573 0.000 2.277 807 A HA 0.295 4.615 4.320 -0.000 0.000 0.318 807 A C 0.831 177.904 177.584 -0.852 0.000 1.339 807 A CA -0.647 51.069 52.037 -0.535 0.000 0.875 807 A CB 0.093 18.940 19.000 -0.254 0.000 1.158 807 A HN 0.964 nan 8.150 nan 0.000 0.514 808 K N 1.323 121.198 120.400 -0.874 0.000 2.360 808 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 808 K C -0.008 176.238 176.600 -0.590 0.000 1.046 808 K CA 1.784 57.586 56.287 -0.808 0.000 0.945 808 K CB -0.317 31.844 32.500 -0.566 0.000 0.750 808 K HN 0.705 nan 8.250 nan 0.000 0.464 809 Y N 1.055 121.233 120.300 -0.203 0.000 2.458 809 Y HA 0.230 4.780 4.550 -0.001 0.000 0.256 809 Y C 1.398 177.272 175.900 -0.043 0.000 1.159 809 Y CA -0.035 58.023 58.100 -0.070 0.000 1.261 809 Y CB 0.715 39.086 38.460 -0.148 0.000 1.119 809 Y HN 0.367 nan 8.280 nan 0.000 0.524 810 G N 0.844 109.632 108.800 -0.020 0.000 2.569 810 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.259 810 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.259 810 G C 0.125 175.025 174.900 0.000 0.000 1.263 810 G CA -0.196 44.903 45.100 -0.003 0.000 0.928 810 G HN 0.596 nan 8.290 nan 0.000 0.572 811 S N -0.477 115.240 115.700 0.028 0.000 2.579 811 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 811 S C 1.500 176.127 174.600 0.044 0.000 1.345 811 S CA 0.381 58.590 58.200 0.016 0.000 1.031 811 S CB 1.507 64.721 63.200 0.022 0.000 0.892 811 S HN 1.839 nan 8.310 nan 0.000 0.529 812 L N 1.862 123.088 121.223 0.005 0.000 2.141 812 L HA 0.059 4.398 4.340 -0.000 0.000 0.209 812 L C 2.668 179.611 176.870 0.122 0.000 1.094 812 L CA 1.686 56.542 54.840 0.027 0.000 0.763 812 L CB -0.990 41.048 42.059 -0.035 0.000 0.908 812 L HN 0.942 nan 8.230 nan 0.000 0.437 813 R N -0.803 119.754 120.500 0.096 0.000 2.062 813 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 813 R C 2.177 178.543 176.300 0.110 0.000 1.136 813 R CA 1.387 57.552 56.100 0.109 0.000 0.948 813 R CB -0.783 29.574 30.300 0.095 0.000 0.845 813 R HN 0.500 nan 8.270 nan 0.000 0.430 814 G N 0.202 109.068 108.800 0.109 0.000 2.440 814 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 814 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 814 G C 1.280 176.256 174.900 0.128 0.000 1.154 814 G CA 0.668 45.831 45.100 0.105 0.000 0.767 814 G HN 0.411 nan 8.290 nan 0.000 0.552 815 F N 0.996 120.954 119.950 0.012 0.000 2.146 815 F HA 0.106 4.633 4.527 -0.001 0.000 0.298 815 F C 2.421 178.222 175.800 0.002 0.000 1.096 815 F CA 1.009 59.009 58.000 -0.001 0.000 1.275 815 F CB -0.096 38.875 39.000 -0.049 0.000 1.008 815 F HN 0.044 nan 8.300 nan 0.000 0.480 816 L N -0.108 121.175 121.223 0.099 0.000 2.027 816 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 816 L C 2.569 179.402 176.870 -0.061 0.000 1.074 816 L CA 1.344 56.191 54.840 0.010 0.000 0.745 816 L CB -0.614 41.506 42.059 0.102 0.000 0.898 816 L HN -0.014 nan 8.230 nan 0.000 0.433 817 R N 0.085 120.577 120.500 -0.013 0.000 2.152 817 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 817 R C 1.482 177.751 176.300 -0.052 0.000 1.117 817 R CA 0.873 56.963 56.100 -0.018 0.000 0.981 817 R CB -0.141 30.172 30.300 0.021 0.000 0.870 817 R HN 0.406 nan 8.270 nan 0.000 0.451 818 E N 0.499 120.643 120.200 -0.093 0.000 2.416 818 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 818 E C -0.201 176.303 176.600 -0.160 0.000 1.091 818 E CA 0.028 56.362 56.400 -0.110 0.000 0.889 818 E CB 0.344 29.974 29.700 -0.116 0.000 1.015 818 E HN 0.254 nan 8.360 nan 0.000 0.479 846 L N 2.264 123.455 121.223 -0.052 0.000 2.431 846 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 846 L C 0.729 177.557 176.870 -0.070 0.000 0.978 846 L CA -0.724 54.086 54.840 -0.048 0.000 0.822 846 L CB 2.639 44.684 42.059 -0.022 0.000 1.310 846 L HN 0.912 nan 8.230 nan 0.000 0.409 847 T N -1.353 113.148 114.554 -0.089 0.000 2.849 847 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 847 T C 0.822 175.448 174.700 -0.123 0.000 1.004 847 T CA -0.582 61.461 62.100 -0.095 0.000 1.021 847 T CB 1.077 69.890 68.868 -0.092 0.000 1.013 847 T HN 0.594 nan 8.240 nan 0.000 0.527 848 M N 1.657 121.195 119.600 -0.104 0.000 2.374 848 M HA 0.167 4.647 4.480 -0.000 0.000 0.264 848 M C 2.052 178.274 176.300 -0.131 0.000 1.067 848 M CA 1.581 56.818 55.300 -0.106 0.000 1.103 848 M CB -1.273 31.279 32.600 -0.079 0.000 1.402 848 M HN 0.912 nan 8.290 nan 0.000 0.444 849 G N -0.362 108.357 108.800 -0.135 0.000 2.404 849 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 849 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 849 G C 1.294 176.054 174.900 -0.232 0.000 1.174 849 G CA 0.943 45.954 45.100 -0.149 0.000 0.780 849 G HN 0.437 nan 8.290 nan 0.000 0.537 850 D N 0.722 120.940 120.400 -0.303 0.000 2.104 850 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 850 D C 2.692 178.399 176.300 -0.988 0.000 0.994 850 D CA 0.747 54.387 54.000 -0.600 0.000 0.830 850 D CB -0.224 40.292 40.800 -0.473 0.000 0.959 850 D HN 0.290 nan 8.370 nan 0.000 0.452 851 L N 0.515 121.412 121.223 -0.542 0.000 2.017 851 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 851 L C 2.697 179.472 176.870 -0.158 0.000 1.073 851 L CA 0.851 55.502 54.840 -0.314 0.000 0.745 851 L CB -0.466 41.525 42.059 -0.113 0.000 0.894 851 L HN -0.005 nan 8.230 nan 0.000 0.432 852 I N -0.566 119.932 120.570 -0.121 0.000 2.226 852 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 852 I C 2.900 179.056 176.117 0.065 0.000 1.100 852 I CA 1.440 62.736 61.300 -0.006 0.000 1.374 852 I CB -0.304 37.683 38.000 -0.022 0.000 1.057 852 I HN 0.227 nan 8.210 nan 0.000 0.413 853 S N 0.559 116.232 115.700 -0.045 0.000 2.383 853 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 853 S C 2.072 176.856 174.600 0.306 0.000 1.030 853 S CA 1.447 59.690 58.200 0.072 0.000 1.002 853 S CB -0.460 62.704 63.200 -0.060 0.000 0.829 853 S HN 0.405 nan 8.310 nan 0.000 0.467 854 F N 1.434 121.453 119.950 0.116 0.000 2.075 854 F HA -0.088 4.439 4.527 0.000 0.000 0.297 854 F C 2.888 178.753 175.800 0.109 0.000 1.113 854 F CA 0.509 58.558 58.000 0.082 0.000 1.218 854 F CB -0.612 38.421 39.000 0.056 0.000 0.984 854 F HN 0.331 nan 8.300 nan 0.000 0.472 855 A N -0.186 122.839 122.820 0.341 0.000 1.908 855 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 855 A C 1.851 179.691 177.584 0.427 0.000 1.181 855 A CA 1.641 53.878 52.037 0.333 0.000 0.627 855 A CB -1.564 17.599 19.000 0.271 0.000 0.818 855 A HN 0.675 nan 8.150 nan 0.000 0.445 856 W N 0.668 122.074 121.300 0.176 0.000 2.338 856 W HA -0.236 4.424 4.660 0.000 0.000 0.304 856 W C 2.325 178.869 176.519 0.042 0.000 1.212 856 W CA 2.161 59.574 57.345 0.114 0.000 1.264 856 W CB -0.256 29.244 29.460 0.066 0.000 1.142 856 W HN 0.465 nan 8.180 nan 0.000 0.512 857 Q N -0.028 119.829 119.800 0.096 0.000 2.084 857 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 857 Q C 2.118 177.876 176.000 -0.403 0.000 0.978 857 Q CA 2.369 57.914 55.803 -0.430 0.000 0.844 857 Q CB -0.500 27.897 28.738 -0.568 0.000 0.898 857 Q HN 0.412 nan 8.270 nan 0.000 0.426 858 I N -0.125 120.380 120.570 -0.109 0.000 2.252 858 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 858 I C 2.535 178.597 176.117 -0.092 0.000 1.102 858 I CA 0.870 62.166 61.300 -0.006 0.000 1.385 858 I CB -0.345 37.770 38.000 0.193 0.000 1.064 858 I HN 0.116 nan 8.210 nan 0.000 0.414 859 S N 0.174 115.822 115.700 -0.086 0.000 2.370 859 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 859 S C 2.088 176.426 174.600 -0.438 0.000 1.033 859 S CA 1.689 59.662 58.200 -0.379 0.000 1.011 859 S CB -0.170 62.861 63.200 -0.281 0.000 0.852 859 S HN 0.351 nan 8.310 nan 0.000 0.457 860 Q N 0.692 120.201 119.800 -0.485 0.000 2.050 860 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 860 Q C 2.141 177.932 176.000 -0.347 0.000 0.980 860 Q CA 2.026 57.568 55.803 -0.434 0.000 0.840 860 Q CB -1.286 27.056 28.738 -0.660 0.000 0.898 860 Q HN 0.579 nan 8.270 nan 0.000 0.424 861 G N -0.241 108.366 108.800 -0.322 0.000 2.418 861 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 861 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 861 G C 1.263 175.933 174.900 -0.384 0.000 1.158 861 G CA 1.082 45.924 45.100 -0.431 0.000 0.771 861 G HN 0.238 nan 8.290 nan 0.000 0.545 862 M N 0.333 119.632 119.600 -0.502 0.000 2.080 862 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 862 M C 2.465 178.384 176.300 -0.635 0.000 1.068 862 M CA 1.361 56.187 55.300 -0.790 0.000 1.109 862 M CB -1.391 30.163 32.600 -1.744 0.000 1.342 862 M HN 0.422 nan 8.290 nan 0.000 0.405 863 Q N -0.899 118.607 119.800 -0.489 0.000 2.077 863 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 863 Q C 2.165 178.094 176.000 -0.118 0.000 0.989 863 Q CA 2.126 57.819 55.803 -0.184 0.000 0.853 863 Q CB -0.387 28.282 28.738 -0.114 0.000 0.907 863 Q HN 0.577 nan 8.270 nan 0.000 0.418 864 Y N 0.485 120.608 120.300 -0.294 0.000 2.128 864 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 864 Y C 1.776 177.578 175.900 -0.162 0.000 1.154 864 Y CA 1.808 59.766 58.100 -0.238 0.000 1.149 864 Y CB -0.170 38.012 38.460 -0.465 0.000 0.976 864 Y HN 0.111 nan 8.280 nan 0.000 0.505 865 L N -0.171 120.942 121.223 -0.183 0.000 2.083 865 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 865 L C 2.814 179.593 176.870 -0.151 0.000 1.083 865 L CA 1.027 55.770 54.840 -0.162 0.000 0.752 865 L CB -0.942 41.128 42.059 0.018 0.000 0.899 865 L HN 0.373 nan 8.230 nan 0.000 0.433 866 A N -0.079 122.669 122.820 -0.120 0.000 1.902 866 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 866 A C 2.264 179.808 177.584 -0.066 0.000 1.181 866 A CA 1.836 53.855 52.037 -0.031 0.000 0.623 866 A CB -0.562 18.480 19.000 0.070 0.000 0.818 866 A HN 0.320 nan 8.150 nan 0.000 0.443 867 E N -1.936 118.191 120.200 -0.121 0.000 2.118 867 E HA -0.191 4.158 4.350 -0.000 0.000 0.195 867 E C 2.280 178.778 176.600 -0.170 0.000 0.992 867 E CA 1.766 58.090 56.400 -0.127 0.000 0.804 867 E CB -0.887 28.734 29.700 -0.131 0.000 0.741 867 E HN 0.899 nan 8.360 nan 0.000 0.458 868 M N 0.080 119.513 119.600 -0.278 0.000 2.682 868 M HA 0.189 4.669 4.480 -0.000 0.000 0.235 868 M C 0.848 177.073 176.300 -0.126 0.000 1.114 868 M CA 0.865 56.018 55.300 -0.245 0.000 1.053 868 M CB -0.888 31.486 32.600 -0.376 0.000 1.599 868 M HN 0.067 nan 8.290 nan 0.000 0.520 869 K N -0.326 120.024 120.400 -0.083 0.000 3.096 869 K HA -0.132 4.188 4.320 -0.000 0.000 0.266 869 K C -0.890 175.702 176.600 -0.014 0.000 1.043 869 K CA 0.533 56.801 56.287 -0.032 0.000 0.758 869 K CB -2.701 29.785 32.500 -0.023 0.000 1.260 869 K HN 0.739 nan 8.250 nan 0.000 0.481 870 L N 0.192 121.409 121.223 -0.009 0.000 2.333 870 L HA 0.399 4.739 4.340 -0.000 0.000 0.280 870 L C 0.260 177.174 176.870 0.073 0.000 1.004 870 L CA -1.057 53.800 54.840 0.030 0.000 0.820 870 L CB 2.050 44.135 42.059 0.044 0.000 1.247 870 L HN -0.179 nan 8.230 nan 0.000 0.416 871 V N 3.094 123.055 119.914 0.079 0.000 2.383 871 V HA 0.130 4.249 4.120 -0.000 0.000 0.275 871 V C 0.810 176.960 176.094 0.093 0.000 1.036 871 V CA -0.319 62.048 62.300 0.112 0.000 0.889 871 V CB 1.143 33.034 31.823 0.113 0.000 0.985 871 V HN 0.773 nan 8.190 nan 0.000 0.459 872 H N 5.085 124.176 119.070 0.035 0.000 2.355 872 H HA 0.032 4.589 4.556 0.000 0.000 0.303 872 H C 1.648 176.936 175.328 -0.066 0.000 1.061 872 H CA 1.842 57.869 56.048 -0.036 0.000 1.368 872 H CB 0.467 30.186 29.762 -0.072 0.000 1.412 872 H HN 0.757 nan 8.280 nan 0.000 0.523 873 R N -1.214 119.361 120.500 0.125 0.000 3.331 873 R HA -0.176 4.164 4.340 -0.000 0.000 0.316 873 R C 0.216 176.581 176.300 0.109 0.000 0.631 873 R CA 1.669 57.795 56.100 0.043 0.000 1.595 873 R CB -1.439 28.713 30.300 -0.247 0.000 1.609 873 R HN 0.279 nan 8.270 nan 0.000 0.455 874 D N 0.741 121.215 120.400 0.123 0.000 2.772 874 D HA 0.184 4.824 4.640 -0.000 0.000 0.272 874 D C -0.921 175.469 176.300 0.150 0.000 1.314 874 D CA -0.332 53.708 54.000 0.066 0.000 0.835 874 D CB 0.261 40.997 40.800 -0.106 0.000 1.080 874 D HN 0.015 nan 8.370 nan 0.000 0.482 875 L N 1.459 122.823 121.223 0.235 0.000 2.361 875 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 875 L C -0.487 176.460 176.870 0.128 0.000 1.113 875 L CA 0.155 55.054 54.840 0.098 0.000 0.849 875 L CB 0.470 42.597 42.059 0.114 0.000 1.155 875 L HN 0.126 nan 8.230 nan 0.000 0.452 876 A N 3.866 126.694 122.820 0.014 0.000 2.597 876 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 876 A C 0.489 178.083 177.584 0.017 0.000 1.057 876 A CA -0.152 51.891 52.037 0.010 0.000 0.674 876 A CB 0.358 18.998 19.000 -0.601 0.000 1.278 876 A HN 0.992 nan 8.150 nan 0.000 0.416 877 A N 0.908 123.805 122.820 0.129 0.000 1.986 877 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 877 A C 1.943 179.538 177.584 0.018 0.000 1.171 877 A CA 2.112 54.201 52.037 0.087 0.000 0.640 877 A CB -0.573 18.521 19.000 0.156 0.000 0.811 877 A HN 1.136 nan 8.150 nan 0.000 0.451 878 R N -0.283 120.196 120.500 -0.034 0.000 2.285 878 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 878 R C 0.504 176.764 176.300 -0.066 0.000 1.068 878 R CA 1.682 57.750 56.100 -0.054 0.000 1.004 878 R CB -0.627 29.615 30.300 -0.096 0.000 0.873 878 R HN 0.649 nan 8.270 nan 0.000 0.467 879 N N 0.289 118.942 118.700 -0.079 0.000 2.203 879 N HA 0.190 4.930 4.740 -0.000 0.000 0.207 879 N C -0.635 174.840 175.510 -0.059 0.000 1.130 879 N CA -0.397 52.612 53.050 -0.069 0.000 0.861 879 N CB 0.604 39.048 38.487 -0.073 0.000 1.005 879 N HN 0.050 nan 8.380 nan 0.000 0.507 880 I N 1.802 122.341 120.570 -0.051 0.000 2.392 880 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 880 I C -0.005 176.076 176.117 -0.061 0.000 0.985 880 I CA -0.584 60.683 61.300 -0.055 0.000 1.221 880 I CB 1.290 39.257 38.000 -0.055 0.000 1.366 880 I HN -0.068 nan 8.210 nan 0.000 0.467 881 L N 5.383 126.567 121.223 -0.065 0.000 2.334 881 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 881 L C -0.326 176.456 176.870 -0.148 0.000 1.020 881 L CA -0.964 53.823 54.840 -0.087 0.000 0.812 881 L CB 2.044 44.064 42.059 -0.066 0.000 1.264 881 L HN 0.208 nan 8.230 nan 0.000 0.439 882 V N 2.041 121.839 119.914 -0.193 0.000 2.304 882 V HA 0.535 4.655 4.120 -0.000 0.000 0.278 882 V C 0.452 176.484 176.094 -0.104 0.000 1.018 882 V CA -0.436 61.688 62.300 -0.293 0.000 0.814 882 V CB 0.832 32.263 31.823 -0.653 0.000 1.021 882 V HN 0.894 nan 8.190 nan 0.000 0.440 883 A N 3.745 126.520 122.820 -0.076 0.000 2.301 883 A HA 0.786 5.106 4.320 -0.000 0.000 0.287 883 A C 0.772 178.391 177.584 0.058 0.000 1.274 883 A CA 0.232 52.234 52.037 -0.059 0.000 0.865 883 A CB 0.137 19.104 19.000 -0.055 0.000 1.324 883 A HN 1.040 nan 8.150 nan 0.000 0.508 884 E N -1.120 119.086 120.200 0.009 0.000 2.502 884 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 884 E C 1.249 177.933 176.600 0.139 0.000 0.974 884 E CA 0.655 57.106 56.400 0.084 0.000 0.936 884 E CB -0.895 28.828 29.700 0.038 0.000 0.926 884 E HN 2.584 nan 8.360 nan 0.000 0.459 885 G N 1.938 110.861 108.800 0.205 0.000 2.143 885 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.248 885 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.248 885 G C 0.808 175.774 174.900 0.111 0.000 0.991 885 G CA 0.563 45.751 45.100 0.147 0.000 0.689 885 G HN 1.472 nan 8.290 nan 0.000 0.522 886 R N -1.777 118.758 120.500 0.059 0.000 3.422 886 R HA -0.161 4.179 4.340 -0.000 0.000 0.267 886 R C 0.114 176.365 176.300 -0.083 0.000 1.074 886 R CA 1.359 57.361 56.100 -0.163 0.000 0.718 886 R CB -0.872 29.397 30.300 -0.052 0.000 1.157 886 R HN 0.390 nan 8.270 nan 0.000 0.440 887 K N 1.086 121.483 120.400 -0.006 0.000 2.258 887 K HA 0.222 4.542 4.320 -0.000 0.000 0.284 887 K C 0.805 177.410 176.600 0.009 0.000 1.051 887 K CA -0.354 55.983 56.287 0.085 0.000 0.923 887 K CB 0.584 33.152 32.500 0.114 0.000 1.046 887 K HN 0.029 nan 8.250 nan 0.000 0.474 888 M N 2.855 122.483 119.600 0.048 0.000 2.252 888 M HA 0.055 4.535 4.480 -0.000 0.000 0.348 888 M C 0.216 176.612 176.300 0.161 0.000 1.334 888 M CA 0.529 55.830 55.300 0.000 0.000 1.071 888 M CB -0.365 32.199 32.600 -0.059 0.000 1.763 888 M HN 0.114 nan 8.290 nan 0.000 0.452 889 K N 4.849 125.276 120.400 0.045 0.000 2.535 889 K HA 0.517 4.837 4.320 -0.000 0.000 0.253 889 K C -0.521 176.106 176.600 0.045 0.000 0.953 889 K CA -0.525 55.804 56.287 0.070 0.000 0.863 889 K CB 1.564 34.082 32.500 0.031 0.000 1.111 889 K HN 0.644 nan 8.250 nan 0.000 0.431 890 I N 1.567 122.178 120.570 0.069 0.000 2.683 890 I HA -0.050 4.119 4.170 -0.000 0.000 0.286 890 I C 1.015 177.198 176.117 0.109 0.000 1.175 890 I CA 0.681 61.988 61.300 0.013 0.000 1.429 890 I CB 0.612 38.586 38.000 -0.043 0.000 1.371 890 I HN 0.526 nan 8.210 nan 0.000 0.569 891 S N 3.380 119.080 115.700 0.000 0.000 2.811 891 S HA 0.395 4.865 4.470 -0.000 0.000 0.311 891 S C -1.429 173.108 174.600 -0.106 0.000 1.152 891 S CA -0.582 57.658 58.200 0.065 0.000 0.864 891 S CB 1.047 64.269 63.200 0.038 0.000 1.226 891 S HN 0.719 nan 8.310 nan 0.000 0.541 892 D N 0.635 121.027 120.400 -0.013 0.000 3.278 892 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 892 D C -0.494 175.617 176.300 -0.316 0.000 1.149 892 D CA 0.723 54.669 54.000 -0.089 0.000 0.957 892 D CB -1.384 39.359 40.800 -0.096 0.000 0.913 892 D HN 0.424 nan 8.370 nan 0.000 0.409 893 F N -0.080 119.808 119.950 -0.103 0.000 2.692 893 F HA 0.265 4.791 4.527 -0.000 0.000 0.303 893 F C 2.346 178.035 175.800 -0.185 0.000 1.114 893 F CA 0.167 58.052 58.000 -0.192 0.000 1.361 893 F CB 0.378 39.315 39.000 -0.105 0.000 1.063 893 F HN 0.367 nan 8.300 nan 0.000 0.550 894 G N 0.536 109.305 108.800 -0.053 0.000 2.469 894 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 894 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 894 G C 1.485 176.319 174.900 -0.110 0.000 1.150 894 G CA 0.834 45.894 45.100 -0.067 0.000 0.763 894 G HN 0.404 nan 8.290 nan 0.000 0.561 895 L N 1.050 122.161 121.223 -0.186 0.000 2.607 895 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 895 L C 0.905 177.639 176.870 -0.228 0.000 1.123 895 L CA -0.427 54.287 54.840 -0.209 0.000 0.890 895 L CB 0.310 42.229 42.059 -0.234 0.000 1.103 895 L HN -0.023 nan 8.230 nan 0.000 0.468 896 S N 0.707 116.281 115.700 -0.209 0.000 2.572 896 S HA 0.357 4.827 4.470 -0.000 0.000 0.279 896 S C 0.171 174.727 174.600 -0.073 0.000 1.341 896 S CA -0.253 57.864 58.200 -0.138 0.000 1.043 896 S CB 0.525 63.725 63.200 0.001 0.000 0.887 896 S HN 0.161 nan 8.310 nan 0.000 0.516 897 R N 1.644 122.115 120.500 -0.048 0.000 2.725 897 R HA 0.322 4.662 4.340 -0.000 0.000 0.277 897 R C -1.253 175.046 176.300 -0.002 0.000 0.987 897 R CA -0.973 55.109 56.100 -0.031 0.000 0.901 897 R CB 1.205 31.479 30.300 -0.043 0.000 1.207 897 R HN 0.600 nan 8.270 nan 0.000 0.463 898 D N 1.314 121.711 120.400 -0.006 0.000 2.383 898 D HA 0.106 4.746 4.640 -0.000 0.000 0.252 898 D C 0.628 176.934 176.300 0.011 0.000 1.166 898 D CA -0.042 53.956 54.000 -0.002 0.000 0.879 898 D CB 0.960 41.753 40.800 -0.011 0.000 1.164 898 D HN 0.318 nan 8.370 nan 0.000 0.462 899 V N 2.119 122.043 119.914 0.016 0.000 2.988 899 V HA 0.117 4.237 4.120 -0.000 0.000 0.356 899 V C 1.489 177.593 176.094 0.017 0.000 1.380 899 V CA -0.476 61.839 62.300 0.026 0.000 1.184 899 V CB -1.241 30.609 31.823 0.045 0.000 1.204 899 V HN 0.586 nan 8.190 nan 0.000 0.530 900 Y N 1.197 121.500 120.300 0.006 0.000 2.070 900 Y HA -0.194 4.356 4.550 -0.000 0.000 0.280 900 Y C 2.675 178.579 175.900 0.006 0.000 1.148 900 Y CA 3.281 61.382 58.100 0.001 0.000 1.125 900 Y CB -0.650 37.806 38.460 -0.006 0.000 0.975 900 Y HN 0.747 nan 8.280 nan 0.000 0.492 901 E N -0.311 119.894 120.200 0.008 0.000 2.001 901 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 901 E C 1.907 178.516 176.600 0.015 0.000 1.002 901 E CA 2.057 58.464 56.400 0.010 0.000 0.819 901 E CB -1.401 28.305 29.700 0.010 0.000 0.769 901 E HN 0.858 nan 8.360 nan 0.000 0.454 902 E N -0.248 119.964 120.200 0.020 0.000 2.474 902 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 902 E C 1.079 177.696 176.600 0.029 0.000 1.041 902 E CA 0.821 57.235 56.400 0.024 0.000 0.874 902 E CB -0.197 29.520 29.700 0.027 0.000 0.914 902 E HN 0.454 nan 8.360 nan 0.000 0.498 903 D N -0.565 119.854 120.400 0.031 0.000 3.059 903 D HA -0.172 4.468 4.640 -0.000 0.000 0.213 903 D C 0.468 176.801 176.300 0.054 0.000 1.144 903 D CA 1.624 55.648 54.000 0.039 0.000 0.975 903 D CB -1.582 39.238 40.800 0.033 0.000 1.125 903 D HN 0.763 nan 8.370 nan 0.000 0.412 907 K N 4.474 125.037 120.400 0.271 0.000 2.264 907 K HA 0.486 4.806 4.320 -0.000 0.000 0.277 907 K C 1.120 177.892 176.600 0.287 0.000 1.067 907 K CA -0.610 55.817 56.287 0.232 0.000 0.900 907 K CB 1.102 33.737 32.500 0.226 0.000 1.124 907 K HN 0.675 nan 8.250 nan 0.000 0.469 908 R N 2.269 122.876 120.500 0.178 0.000 2.070 908 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 908 R C 0.813 177.250 176.300 0.229 0.000 1.137 908 R CA 1.892 58.080 56.100 0.146 0.000 0.945 908 R CB -0.182 30.156 30.300 0.064 0.000 0.845 908 R HN 0.790 nan 8.270 nan 0.000 0.430 909 S N 0.250 116.056 115.700 0.176 0.000 2.625 909 S HA 0.098 4.568 4.470 -0.000 0.000 0.262 909 S C -0.125 174.581 174.600 0.176 0.000 1.223 909 S CA -0.844 57.451 58.200 0.159 0.000 0.993 909 S CB 0.815 64.061 63.200 0.077 0.000 1.051 909 S HN 0.180 nan 8.310 nan 0.000 0.562 910 Q N 0.663 120.518 119.800 0.091 0.000 2.288 910 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 910 Q C 0.623 176.592 176.000 -0.051 0.000 0.932 910 Q CA 0.065 55.855 55.803 -0.021 0.000 0.902 910 Q CB 0.782 29.527 28.738 0.012 0.000 1.203 910 Q HN 0.868 nan 8.270 nan 0.000 0.415 911 G N 0.688 109.429 108.800 -0.098 0.000 2.634 911 G HA2 0.144 4.104 3.960 -0.000 0.000 0.255 911 G HA3 0.144 4.104 3.960 -0.000 0.000 0.255 911 G C 0.274 175.146 174.900 -0.046 0.000 1.205 911 G CA -0.550 44.518 45.100 -0.053 0.000 0.884 911 G HN 0.405 nan 8.290 nan 0.000 0.549 912 R N -0.597 119.868 120.500 -0.059 0.000 2.507 912 R HA 0.269 4.609 4.340 -0.000 0.000 0.298 912 R C 0.198 176.464 176.300 -0.057 0.000 0.999 912 R CA -0.461 55.606 56.100 -0.055 0.000 1.082 912 R CB -0.612 29.650 30.300 -0.064 0.000 1.246 912 R HN 0.491 nan 8.270 nan 0.000 0.553 913 I N 2.084 122.630 120.570 -0.040 0.000 2.365 913 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 913 I C -2.124 174.008 176.117 0.026 0.000 1.004 913 I CA -2.530 58.761 61.300 -0.015 0.000 1.311 913 I CB 0.911 38.928 38.000 0.029 0.000 1.401 913 I HN -0.055 nan 8.210 nan 0.000 0.491 914 P HA -0.088 nan 4.420 nan 0.000 0.264 914 P C 1.058 178.463 177.300 0.175 0.000 1.183 914 P CA -0.029 63.139 63.100 0.114 0.000 0.763 914 P CB 0.471 32.260 31.700 0.148 0.000 0.807 915 V N 2.561 122.513 119.914 0.063 0.000 2.490 915 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 915 V C 1.440 177.495 176.094 -0.065 0.000 1.061 915 V CA 1.517 63.768 62.300 -0.081 0.000 1.064 915 V CB -1.010 30.662 31.823 -0.252 0.000 0.670 915 V HN 0.417 nan 8.190 nan 0.000 0.461 916 K N -1.087 119.359 120.400 0.077 0.000 2.555 916 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 916 K C 1.563 178.146 176.600 -0.028 0.000 1.032 916 K CA 1.121 57.379 56.287 -0.048 0.000 1.004 916 K CB -0.111 32.344 32.500 -0.075 0.000 0.804 916 K HN 0.697 nan 8.250 nan 0.000 0.496 917 W N 0.223 121.582 121.300 0.099 0.000 2.998 917 W HA 0.249 4.909 4.660 -0.000 0.000 0.336 917 W C 0.203 176.823 176.519 0.168 0.000 1.112 917 W CA -0.441 57.020 57.345 0.193 0.000 1.682 917 W CB 0.348 29.904 29.460 0.159 0.000 1.065 917 W HN -0.028 nan 8.180 nan 0.000 0.570 918 M N 0.743 120.436 119.600 0.156 0.000 2.235 918 M HA 0.347 4.826 4.480 -0.000 0.000 0.351 918 M C 0.693 176.645 176.300 -0.578 0.000 1.178 918 M CA -0.156 55.101 55.300 -0.072 0.000 1.143 918 M CB 1.075 33.606 32.600 -0.114 0.000 1.530 918 M HN -0.256 nan 8.290 nan 0.000 0.461 919 A N 2.708 125.097 122.820 -0.717 0.000 2.466 919 A HA 0.121 4.441 4.320 -0.000 0.000 0.238 919 A C 1.154 178.124 177.584 -1.023 0.000 1.074 919 A CA -0.283 50.929 52.037 -1.375 0.000 0.774 919 A CB 0.003 18.694 19.000 -0.515 0.000 1.015 919 A HN 1.098 nan 8.150 nan 0.000 0.498 920 I N 0.233 120.084 120.570 -1.199 0.000 2.185 920 I HA -0.323 3.846 4.170 -0.000 0.000 0.246 920 I C 2.065 178.104 176.117 -0.130 0.000 1.088 920 I CA 2.479 63.520 61.300 -0.432 0.000 1.347 920 I CB -0.040 37.823 38.000 -0.228 0.000 1.041 920 I HN 0.900 nan 8.210 nan 0.000 0.415 921 E N 0.348 120.442 120.200 -0.177 0.000 2.204 921 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 921 E C 2.069 178.577 176.600 -0.155 0.000 0.989 921 E CA 1.326 57.673 56.400 -0.088 0.000 0.824 921 E CB -0.386 29.265 29.700 -0.082 0.000 0.756 921 E HN 0.425 nan 8.360 nan 0.000 0.477 922 S N 0.640 116.152 115.700 -0.312 0.000 2.377 922 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 922 S C 1.881 176.306 174.600 -0.291 0.000 1.030 922 S CA 0.431 58.331 58.200 -0.500 0.000 0.970 922 S CB -0.219 62.585 63.200 -0.660 0.000 0.830 922 S HN 0.139 nan 8.310 nan 0.000 0.473 923 L N -0.252 120.829 121.223 -0.237 0.000 1.989 923 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 923 L C 2.121 178.968 176.870 -0.039 0.000 1.071 923 L CA 1.713 56.418 54.840 -0.226 0.000 0.749 923 L CB -0.329 41.471 42.059 -0.432 0.000 0.890 923 L HN 0.289 nan 8.230 nan 0.000 0.431 924 F N -0.498 119.492 119.950 0.066 0.000 2.220 924 F HA -0.095 4.433 4.527 0.002 0.000 0.290 924 F C 1.918 177.777 175.800 0.099 0.000 1.080 924 F CA 0.854 58.927 58.000 0.122 0.000 1.318 924 F CB 0.042 39.075 39.000 0.056 0.000 1.063 924 F HN 0.098 nan 8.300 nan 0.000 0.498 925 D N -2.121 118.411 120.400 0.220 0.000 2.433 925 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 925 D C -0.162 176.204 176.300 0.111 0.000 1.114 925 D CA 0.185 54.244 54.000 0.099 0.000 0.837 925 D CB -0.435 40.392 40.800 0.045 0.000 0.984 925 D HN 0.432 nan 8.370 nan 0.000 0.505 926 H N 0.064 119.068 119.070 -0.110 0.000 2.903 926 H HA -0.135 4.421 4.556 -0.001 0.000 0.285 926 H C -0.203 174.978 175.328 -0.245 0.000 1.231 926 H CA 0.023 55.978 56.048 -0.155 0.000 1.135 926 H CB -1.701 28.061 29.762 0.000 0.000 1.328 926 H HN 0.252 nan 8.280 nan 0.000 0.388 927 I N 1.359 121.780 120.570 -0.248 0.000 2.321 927 I HA 0.224 4.393 4.170 -0.000 0.000 0.291 927 I C -0.107 175.783 176.117 -0.379 0.000 0.998 927 I CA -0.372 60.818 61.300 -0.183 0.000 1.227 927 I CB 0.750 38.706 38.000 -0.073 0.000 1.368 927 I HN 0.034 nan 8.210 nan 0.000 0.466 928 Y N 4.169 124.497 120.300 0.046 0.000 2.341 928 Y HA 0.530 5.080 4.550 -0.001 0.000 0.338 928 Y C 0.576 176.511 175.900 0.058 0.000 0.965 928 Y CA -0.678 57.451 58.100 0.048 0.000 1.108 928 Y CB 2.051 40.535 38.460 0.040 0.000 1.180 928 Y HN 0.563 nan 8.280 nan 0.000 0.458 929 T N -2.812 111.865 114.554 0.205 0.000 2.838 929 T HA 0.238 4.588 4.350 -0.000 0.000 0.292 929 T C 0.753 175.563 174.700 0.183 0.000 1.113 929 T CA -0.705 61.490 62.100 0.157 0.000 1.008 929 T CB 1.389 70.320 68.868 0.104 0.000 1.259 929 T HN 0.423 nan 8.240 nan 0.000 0.520 930 T N 1.141 115.793 114.554 0.163 0.000 2.822 930 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 930 T C 1.838 176.648 174.700 0.183 0.000 1.064 930 T CA 1.459 63.684 62.100 0.209 0.000 1.131 930 T CB -0.297 68.682 68.868 0.184 0.000 0.858 930 T HN 0.503 nan 8.240 nan 0.000 0.483 931 Q N 0.770 120.643 119.800 0.123 0.000 2.245 931 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 931 Q C 2.713 178.820 176.000 0.179 0.000 0.955 931 Q CA 1.214 57.074 55.803 0.094 0.000 0.870 931 Q CB -0.474 28.306 28.738 0.070 0.000 0.945 931 Q HN 0.722 nan 8.270 nan 0.000 0.461 932 S N 0.678 116.498 115.700 0.199 0.000 2.406 932 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 932 S C 1.367 176.181 174.600 0.357 0.000 1.020 932 S CA 0.994 59.340 58.200 0.244 0.000 0.965 932 S CB -0.096 63.196 63.200 0.154 0.000 0.798 932 S HN 0.137 nan 8.310 nan 0.000 0.488 933 D N 1.755 122.372 120.400 0.360 0.000 2.144 933 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 933 D C 2.090 178.701 176.300 0.519 0.000 0.984 933 D CA 0.918 55.192 54.000 0.457 0.000 0.834 933 D CB -0.521 40.578 40.800 0.498 0.000 0.955 933 D HN 0.322 nan 8.370 nan 0.000 0.465 934 V N 0.852 120.924 119.914 0.263 0.000 2.343 934 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 934 V C 2.197 178.455 176.094 0.272 0.000 1.051 934 V CA 1.283 63.571 62.300 -0.019 0.000 1.036 934 V CB -0.516 31.100 31.823 -0.344 0.000 0.654 934 V HN 0.387 nan 8.190 nan 0.000 0.451 935 W N 1.208 122.624 121.300 0.193 0.000 2.321 935 W HA -0.230 4.431 4.660 0.000 0.000 0.306 935 W C 2.477 179.247 176.519 0.419 0.000 1.217 935 W CA 2.286 59.826 57.345 0.324 0.000 1.257 935 W CB -0.587 29.038 29.460 0.274 0.000 1.145 935 W HN 0.328 nan 8.180 nan 0.000 0.509 936 S N 0.307 116.454 115.700 0.744 0.000 2.383 936 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 936 S C 1.572 176.504 174.600 0.554 0.000 1.026 936 S CA 1.348 59.950 58.200 0.671 0.000 0.981 936 S CB -0.968 62.578 63.200 0.578 0.000 0.818 936 S HN 0.304 nan 8.310 nan 0.000 0.472 937 F N 2.662 122.843 119.950 0.386 0.000 2.171 937 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 937 F C 2.269 178.192 175.800 0.206 0.000 1.090 937 F CA 1.205 59.392 58.000 0.311 0.000 1.293 937 F CB -0.867 38.369 39.000 0.393 0.000 1.013 937 F HN 0.235 nan 8.300 nan 0.000 0.486 938 G N -0.018 108.927 108.800 0.242 0.000 2.476 938 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 938 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 938 G C 1.715 176.732 174.900 0.195 0.000 1.164 938 G CA 1.378 46.431 45.100 -0.078 0.000 0.768 938 G HN 0.341 nan 8.290 nan 0.000 0.560 939 V N 0.725 120.919 119.914 0.466 0.000 2.427 939 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 939 V C 2.645 178.899 176.094 0.267 0.000 1.051 939 V CA 1.540 64.034 62.300 0.325 0.000 1.048 939 V CB -0.404 31.393 31.823 -0.043 0.000 0.666 939 V HN 0.371 nan 8.190 nan 0.000 0.456 940 L N -0.212 121.145 121.223 0.224 0.000 2.046 940 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 940 L C 2.178 179.051 176.870 0.004 0.000 1.077 940 L CA 1.766 56.690 54.840 0.140 0.000 0.747 940 L CB -0.652 41.405 42.059 -0.002 0.000 0.896 940 L HN 0.189 nan 8.230 nan 0.000 0.432 941 L N -1.794 119.339 121.223 -0.150 0.000 2.013 941 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 941 L C 2.441 179.349 176.870 0.062 0.000 1.073 941 L CA 2.091 56.867 54.840 -0.107 0.000 0.753 941 L CB -0.766 41.215 42.059 -0.131 0.000 0.890 941 L HN 0.512 nan 8.230 nan 0.000 0.432 942 W N 1.210 122.505 121.300 -0.008 0.000 2.318 942 W HA -0.248 4.412 4.660 -0.000 0.000 0.313 942 W C 2.499 179.033 176.519 0.025 0.000 1.221 942 W CA 2.014 59.383 57.345 0.040 0.000 1.266 942 W CB -0.030 29.500 29.460 0.115 0.000 1.150 942 W HN 0.127 nan 8.180 nan 0.000 0.496 943 E N -0.118 120.294 120.200 0.353 0.000 2.077 943 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 943 E C 2.092 178.724 176.600 0.053 0.000 0.989 943 E CA 1.784 58.334 56.400 0.250 0.000 0.800 943 E CB -0.529 29.377 29.700 0.343 0.000 0.746 943 E HN 0.386 nan 8.360 nan 0.000 0.452 944 I N 0.686 121.287 120.570 0.052 0.000 2.142 944 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 944 I C 2.361 178.458 176.117 -0.034 0.000 1.078 944 I CA 0.936 62.264 61.300 0.046 0.000 1.343 944 I CB -0.178 37.863 38.000 0.069 0.000 1.046 944 I HN -0.024 nan 8.210 nan 0.000 0.405 945 V N 0.568 120.415 119.914 -0.112 0.000 2.594 945 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 945 V C 2.215 178.153 176.094 -0.260 0.000 1.069 945 V CA 2.249 64.446 62.300 -0.172 0.000 1.082 945 V CB -1.087 30.620 31.823 -0.193 0.000 0.680 945 V HN 0.651 nan 8.190 nan 0.000 0.469 946 T N -2.887 111.434 114.554 -0.388 0.000 3.122 946 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 946 T C 0.722 175.289 174.700 -0.221 0.000 1.067 946 T CA -0.259 61.588 62.100 -0.421 0.000 0.966 946 T CB -0.321 68.075 68.868 -0.787 0.000 1.002 946 T HN 0.269 nan 8.240 nan 0.000 0.542 947 L N 0.625 121.771 121.223 -0.128 0.000 3.597 947 L HA -0.167 4.172 4.340 -0.000 0.000 0.440 947 L C 1.055 177.914 176.870 -0.018 0.000 1.277 947 L CA 0.420 55.230 54.840 -0.050 0.000 0.852 947 L CB -2.294 39.727 42.059 -0.063 0.000 1.708 947 L HN 0.730 nan 8.230 nan 0.000 0.885 948 G N -0.958 107.848 108.800 0.011 0.000 2.203 948 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.231 948 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.231 948 G C 0.527 175.490 174.900 0.104 0.000 1.058 948 G CA 0.078 45.230 45.100 0.085 0.000 0.781 948 G HN 1.068 nan 8.290 nan 0.000 0.496 949 G N -0.405 108.425 108.800 0.050 0.000 2.606 949 G HA2 0.448 4.407 3.960 -0.000 0.000 0.252 949 G HA3 0.448 4.407 3.960 -0.000 0.000 0.252 949 G C 0.104 175.277 174.900 0.456 0.000 1.206 949 G CA -0.498 44.687 45.100 0.142 0.000 0.861 949 G HN 0.374 nan 8.290 nan 0.000 0.561 950 N N 1.606 120.558 118.700 0.421 0.000 2.419 950 N HA 0.256 4.996 4.740 -0.000 0.000 0.264 950 N C -2.544 173.056 175.510 0.150 0.000 1.031 950 N CA -0.931 52.312 53.050 0.321 0.000 0.951 950 N CB 1.773 40.389 38.487 0.214 0.000 1.101 950 N HN 0.184 nan 8.380 nan 0.000 0.488 951 P HA 0.017 nan 4.420 nan 0.000 0.270 951 P C -0.534 176.442 177.300 -0.540 0.000 1.223 951 P CA 0.071 62.619 63.100 -0.920 0.000 0.785 951 P CB 0.096 31.175 31.700 -1.034 0.000 0.923 952 Y N -1.318 118.582 120.300 -0.667 0.000 2.981 952 Y HA -0.183 4.367 4.550 -0.000 0.000 0.204 952 Y C -1.577 174.201 175.900 -0.203 0.000 1.265 952 Y CA -0.453 57.418 58.100 -0.383 0.000 0.941 952 Y CB -2.379 35.872 38.460 -0.347 0.000 1.254 952 Y HN 0.356 nan 8.280 nan 0.000 0.469 953 P HA 0.176 nan 4.420 nan 0.000 0.268 953 P C 1.187 178.509 177.300 0.036 0.000 1.204 953 P CA 1.368 64.489 63.100 0.036 0.000 0.768 953 P CB 1.331 33.083 31.700 0.087 0.000 0.842 954 G N 2.748 111.571 108.800 0.038 0.000 2.175 954 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 954 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 954 G C 0.081 174.989 174.900 0.014 0.000 0.979 954 G CA -0.064 45.052 45.100 0.027 0.000 0.663 954 G HN 0.536 nan 8.290 nan 0.000 0.533 955 I N 1.657 122.234 120.570 0.012 0.000 2.321 955 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 955 I C -2.075 174.025 176.117 -0.027 0.000 0.998 955 I CA -2.459 58.833 61.300 -0.014 0.000 1.227 955 I CB 1.820 39.807 38.000 -0.022 0.000 1.368 955 I HN -0.151 nan 8.210 nan 0.000 0.466 956 P HA 0.167 nan 4.420 nan 0.000 0.275 956 P C -1.991 175.275 177.300 -0.056 0.000 1.227 956 P CA -1.351 61.734 63.100 -0.025 0.000 0.781 956 P CB 0.184 31.877 31.700 -0.012 0.000 0.906 957 P HA -0.253 nan 4.420 nan 0.000 0.217 957 P C 1.249 178.499 177.300 -0.083 0.000 1.151 957 P CA 1.679 64.722 63.100 -0.095 0.000 0.849 957 P CB -0.140 31.535 31.700 -0.042 0.000 0.787 958 E N -0.085 120.121 120.200 0.010 0.000 2.268 958 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 958 E C 1.769 178.442 176.600 0.123 0.000 0.995 958 E CA 0.824 57.295 56.400 0.118 0.000 0.836 958 E CB -0.974 28.776 29.700 0.082 0.000 0.763 958 E HN 0.097 nan 8.360 nan 0.000 0.491 959 R N -0.033 120.472 120.500 0.009 0.000 2.276 959 R HA 0.133 4.472 4.340 -0.000 0.000 0.203 959 R C 2.397 178.665 176.300 -0.054 0.000 1.017 959 R CA 0.568 56.662 56.100 -0.010 0.000 1.010 959 R CB -1.087 29.185 30.300 -0.047 0.000 0.900 959 R HN 0.236 nan 8.270 nan 0.000 0.469 960 L N -0.716 120.405 121.223 -0.169 0.000 2.056 960 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 960 L C 1.899 178.646 176.870 -0.205 0.000 1.078 960 L CA 1.719 56.365 54.840 -0.324 0.000 0.749 960 L CB -0.551 41.173 42.059 -0.559 0.000 0.901 960 L HN 0.180 nan 8.230 nan 0.000 0.433 961 F N -0.104 119.772 119.950 -0.123 0.000 2.032 961 F HA -0.397 4.129 4.527 -0.002 0.000 0.297 961 F C 2.623 178.552 175.800 0.215 0.000 1.125 961 F CA 2.313 60.294 58.000 -0.033 0.000 1.202 961 F CB -0.883 38.000 39.000 -0.195 0.000 0.958 961 F HN 0.270 nan 8.300 nan 0.000 0.491 962 N N 0.481 119.370 118.700 0.315 0.000 2.216 962 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 962 N C 1.917 177.520 175.510 0.154 0.000 1.017 962 N CA 0.829 54.013 53.050 0.224 0.000 0.861 962 N CB -0.157 38.411 38.487 0.135 0.000 0.986 962 N HN 0.195 nan 8.380 nan 0.000 0.428 963 L N 0.945 122.215 121.223 0.078 0.000 2.056 963 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 963 L C 2.155 179.125 176.870 0.167 0.000 1.078 963 L CA 0.963 55.833 54.840 0.050 0.000 0.749 963 L CB -0.566 41.445 42.059 -0.080 0.000 0.901 963 L HN 0.168 nan 8.230 nan 0.000 0.433 964 L N -0.379 120.915 121.223 0.118 0.000 2.044 964 L HA -0.169 4.170 4.340 -0.000 0.000 0.205 964 L C 2.491 179.451 176.870 0.149 0.000 1.075 964 L CA 1.936 56.867 54.840 0.152 0.000 0.747 964 L CB -1.055 41.075 42.059 0.118 0.000 0.903 964 L HN 0.413 nan 8.230 nan 0.000 0.435 965 K N -0.892 119.588 120.400 0.134 0.000 2.211 965 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 965 K C 1.439 178.054 176.600 0.024 0.000 1.050 965 K CA 1.632 57.913 56.287 -0.010 0.000 0.945 965 K CB -0.661 31.722 32.500 -0.196 0.000 0.732 965 K HN 0.377 nan 8.250 nan 0.000 0.451 966 T N -3.135 111.481 114.554 0.104 0.000 3.169 966 T HA 0.274 4.623 4.350 -0.000 0.000 0.250 966 T C 1.308 176.026 174.700 0.030 0.000 1.111 966 T CA 0.089 62.249 62.100 0.100 0.000 1.010 966 T CB 0.140 69.128 68.868 0.200 0.000 0.984 966 T HN 0.517 nan 8.240 nan 0.000 0.537 967 G N 0.992 109.822 108.800 0.049 0.000 2.157 967 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 967 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 967 G C -0.176 174.688 174.900 -0.060 0.000 0.979 967 G CA -0.075 45.015 45.100 -0.016 0.000 0.650 967 G HN 0.746 nan 8.290 nan 0.000 0.529 968 H N 0.434 119.541 119.070 0.061 0.000 2.615 968 H HA 0.778 5.334 4.556 0.000 0.000 0.363 968 H C 0.886 176.255 175.328 0.068 0.000 1.148 968 H CA 0.217 56.302 56.048 0.061 0.000 1.401 968 H CB 0.600 30.390 29.762 0.048 0.000 1.461 968 H HN 0.227 nan 8.280 nan 0.000 0.588 969 R N 1.266 121.875 120.500 0.182 0.000 2.739 969 R HA 0.276 4.616 4.340 -0.000 0.000 0.271 969 R C -0.590 175.752 176.300 0.070 0.000 1.010 969 R CA -1.013 55.137 56.100 0.084 0.000 0.897 969 R CB 1.569 31.955 30.300 0.145 0.000 1.236 969 R HN 0.633 nan 8.270 nan 0.000 0.466 970 M N 2.024 121.532 119.600 -0.153 0.000 2.251 970 M HA 0.006 4.486 4.480 -0.000 0.000 0.343 970 M C 1.153 177.575 176.300 0.202 0.000 1.245 970 M CA 0.708 55.920 55.300 -0.147 0.000 1.061 970 M CB 0.208 32.438 32.600 -0.616 0.000 1.723 970 M HN 0.421 nan 8.290 nan 0.000 0.449 971 E N 4.722 125.001 120.200 0.133 0.000 2.408 971 E HA 0.051 4.401 4.350 -0.000 0.000 0.259 971 E C -0.305 176.235 176.600 -0.100 0.000 1.110 971 E CA -0.581 55.870 56.400 0.086 0.000 0.929 971 E CB 0.640 30.367 29.700 0.045 0.000 0.971 971 E HN 0.580 nan 8.360 nan 0.000 0.438 972 R N 2.930 123.063 120.500 -0.613 0.000 2.473 972 R HA 0.078 4.418 4.340 -0.000 0.000 0.315 972 R C -1.861 174.242 176.300 -0.328 0.000 0.972 972 R CA -1.064 54.454 56.100 -0.969 0.000 1.047 972 R CB 0.136 29.819 30.300 -1.029 0.000 0.932 972 R HN 0.456 nan 8.270 nan 0.000 0.411 973 P HA 0.045 nan 4.420 nan 0.000 0.272 973 P C -0.940 176.253 177.300 -0.179 0.000 1.230 973 P CA -0.270 62.732 63.100 -0.165 0.000 0.788 973 P CB 0.555 32.042 31.700 -0.356 0.000 0.949 974 D N 0.693 121.005 120.400 -0.147 0.000 2.400 974 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 974 D C 0.476 176.697 176.300 -0.133 0.000 1.157 974 D CA 0.425 54.353 54.000 -0.120 0.000 0.889 974 D CB -0.580 40.164 40.800 -0.094 0.000 1.199 974 D HN 0.404 nan 8.370 nan 0.000 0.436 975 N N -1.293 117.345 118.700 -0.104 0.000 2.754 975 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 975 N C -1.067 174.382 175.510 -0.101 0.000 1.093 975 N CA 0.367 53.359 53.050 -0.096 0.000 0.699 975 N CB -1.089 37.338 38.487 -0.100 0.000 1.016 975 N HN 0.398 nan 8.380 nan 0.000 0.552 976 C N 1.158 120.400 119.300 -0.097 0.000 2.498 976 C HA 0.688 5.148 4.460 -0.000 0.000 0.316 976 C C 0.916 175.880 174.990 -0.044 0.000 1.209 976 C CA -0.142 58.829 59.018 -0.079 0.000 1.518 976 C CB 0.638 28.318 27.740 -0.100 0.000 2.147 976 C HN 0.492 nan 8.230 nan 0.000 0.483 977 S N 3.524 119.211 115.700 -0.021 0.000 2.596 977 S HA 0.378 4.848 4.470 -0.000 0.000 0.260 977 S C 1.078 175.696 174.600 0.029 0.000 1.336 977 S CA 0.727 58.924 58.200 -0.005 0.000 0.993 977 S CB 0.901 64.097 63.200 -0.007 0.000 0.923 977 S HN 1.124 nan 8.310 nan 0.000 0.567 978 E N 0.620 120.839 120.200 0.032 0.000 2.106 978 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 978 E C 2.301 178.939 176.600 0.064 0.000 0.984 978 E CA 1.793 58.233 56.400 0.065 0.000 0.806 978 E CB -1.937 27.788 29.700 0.042 0.000 0.750 978 E HN 0.999 nan 8.360 nan 0.000 0.458 979 E N -0.113 120.103 120.200 0.027 0.000 2.072 979 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 979 E C 2.049 178.650 176.600 0.001 0.000 0.985 979 E CA 1.790 58.193 56.400 0.005 0.000 0.801 979 E CB -0.604 29.096 29.700 -0.001 0.000 0.750 979 E HN 0.527 nan 8.360 nan 0.000 0.452 980 M N -0.363 119.249 119.600 0.020 0.000 2.065 980 M HA -0.065 4.414 4.480 -0.000 0.000 0.259 980 M C 2.227 178.541 176.300 0.022 0.000 1.071 980 M CA 2.022 57.333 55.300 0.017 0.000 1.109 980 M CB -0.737 31.875 32.600 0.020 0.000 1.313 980 M HN 0.459 nan 8.290 nan 0.000 0.408 981 Y N 0.941 121.195 120.300 -0.077 0.000 2.128 981 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 981 Y C 2.568 178.390 175.900 -0.130 0.000 1.154 981 Y CA 3.383 61.429 58.100 -0.091 0.000 1.149 981 Y CB -1.182 37.255 38.460 -0.038 0.000 0.976 981 Y HN 0.352 nan 8.280 nan 0.000 0.505 982 R N 0.486 120.886 120.500 -0.167 0.000 2.117 982 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 982 R C 2.200 178.328 176.300 -0.286 0.000 1.143 982 R CA 1.789 57.739 56.100 -0.250 0.000 0.968 982 R CB -1.832 28.401 30.300 -0.112 0.000 0.863 982 R HN 0.541 nan 8.270 nan 0.000 0.444 983 L N 0.140 121.235 121.223 -0.215 0.000 2.046 983 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 983 L C 2.541 179.191 176.870 -0.368 0.000 1.077 983 L CA 2.153 56.867 54.840 -0.210 0.000 0.747 983 L CB -0.307 41.694 42.059 -0.096 0.000 0.896 983 L HN 0.510 nan 8.230 nan 0.000 0.432 984 M N -1.357 117.939 119.600 -0.508 0.000 2.086 984 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 984 M C 2.227 177.734 176.300 -1.322 0.000 1.067 984 M CA 1.835 56.552 55.300 -0.972 0.000 1.116 984 M CB -0.525 31.499 32.600 -0.959 0.000 1.348 984 M HN 0.249 nan 8.290 nan 0.000 0.407 985 L N -0.542 120.117 121.223 -0.940 0.000 2.042 985 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 985 L C 2.832 179.452 176.870 -0.416 0.000 1.076 985 L CA 1.480 55.968 54.840 -0.586 0.000 0.749 985 L CB -0.860 40.905 42.059 -0.490 0.000 0.893 985 L HN 0.313 nan 8.230 nan 0.000 0.432 986 Q N -0.957 118.615 119.800 -0.380 0.000 2.170 986 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 986 Q C 2.348 178.201 176.000 -0.245 0.000 0.976 986 Q CA 1.795 57.452 55.803 -0.243 0.000 0.858 986 Q CB -0.736 27.886 28.738 -0.193 0.000 0.907 986 Q HN 0.730 nan 8.270 nan 0.000 0.433 987 C N -0.948 118.117 119.300 -0.392 0.000 2.422 987 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 987 C C 1.771 176.584 174.990 -0.294 0.000 1.305 987 C CA 0.245 59.052 59.018 -0.353 0.000 1.757 987 C CB -1.203 26.246 27.740 -0.485 0.000 1.962 987 C HN 0.757 nan 8.230 nan 0.000 0.499 988 W N 0.914 121.935 121.300 -0.466 0.000 3.330 988 W HA 0.263 4.923 4.660 0.001 0.000 0.348 988 W C 0.657 176.965 176.519 -0.353 0.000 1.205 988 W CA -0.695 56.128 57.345 -0.870 0.000 1.841 988 W CB -0.789 28.043 29.460 -1.047 0.000 1.084 988 W HN 0.205 nan 8.180 nan 0.000 0.665 989 K N 1.000 121.424 120.400 0.041 0.000 2.524 989 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 989 K C 1.327 178.078 176.600 0.252 0.000 0.993 989 K CA 0.176 56.526 56.287 0.104 0.000 1.030 989 K CB 0.896 33.425 32.500 0.048 0.000 0.891 989 K HN 0.032 nan 8.250 nan 0.000 0.488 990 Q N 2.022 121.950 119.800 0.213 0.000 2.152 990 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 990 Q C 0.529 176.622 176.000 0.154 0.000 0.985 990 Q CA 2.211 58.141 55.803 0.211 0.000 0.863 990 Q CB -0.210 28.595 28.738 0.112 0.000 0.904 990 Q HN 0.731 nan 8.270 nan 0.000 0.422 991 E N 0.333 120.598 120.200 0.108 0.000 2.115 991 E HA 0.369 4.719 4.350 -0.000 0.000 0.282 991 E C -2.016 174.633 176.600 0.082 0.000 0.987 991 E CA -1.573 54.871 56.400 0.072 0.000 0.797 991 E CB 0.678 30.401 29.700 0.038 0.000 1.086 991 E HN 0.412 nan 8.360 nan 0.000 0.397 992 P HA -0.179 nan 4.420 nan 0.000 0.216 992 P C 1.320 178.648 177.300 0.046 0.000 1.153 992 P CA 2.142 65.290 63.100 0.081 0.000 0.858 992 P CB 0.030 31.768 31.700 0.063 0.000 0.789 993 D N -0.592 119.827 120.400 0.031 0.000 2.264 993 D HA -0.122 4.517 4.640 -0.000 0.000 0.208 993 D C 1.850 178.154 176.300 0.006 0.000 0.966 993 D CA 0.989 54.998 54.000 0.015 0.000 0.864 993 D CB -0.942 39.865 40.800 0.012 0.000 0.933 993 D HN 0.073 nan 8.370 nan 0.000 0.499 994 K N -0.832 119.576 120.400 0.013 0.000 2.459 994 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 994 K C 0.960 177.551 176.600 -0.014 0.000 1.030 994 K CA -0.218 56.069 56.287 0.000 0.000 1.026 994 K CB -0.116 32.388 32.500 0.006 0.000 0.809 994 K HN 0.544 nan 8.250 nan 0.000 0.504 995 R N 1.457 121.952 120.500 -0.008 0.000 2.490 995 R HA 0.210 4.550 4.340 -0.000 0.000 0.278 995 R C -2.417 173.835 176.300 -0.079 0.000 1.069 995 R CA -1.945 54.132 56.100 -0.039 0.000 1.080 995 R CB 0.369 30.666 30.300 -0.004 0.000 1.030 995 R HN 0.126 nan 8.270 nan 0.000 0.491 996 P HA -0.023 nan 4.420 nan 0.000 0.270 996 P C -0.362 176.822 177.300 -0.194 0.000 1.223 996 P CA -0.190 62.830 63.100 -0.133 0.000 0.785 996 P CB 0.559 32.174 31.700 -0.141 0.000 0.923 997 V N -1.263 118.555 119.914 -0.161 0.000 2.997 997 V HA 0.238 4.358 4.120 -0.000 0.000 0.311 997 V C 1.449 177.409 176.094 -0.223 0.000 1.066 997 V CA -0.369 61.821 62.300 -0.183 0.000 1.039 997 V CB -0.220 31.564 31.823 -0.064 0.000 1.081 997 V HN 0.300 nan 8.190 nan 0.000 0.467 998 F N 1.928 121.812 119.950 -0.109 0.000 2.091 998 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 998 F C 2.749 178.458 175.800 -0.152 0.000 1.103 998 F CA 2.834 60.722 58.000 -0.186 0.000 1.228 998 F CB -1.103 37.773 39.000 -0.208 0.000 0.984 998 F HN 0.689 nan 8.300 nan 0.000 0.477 999 A N 0.055 122.920 122.820 0.076 0.000 1.940 999 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 999 A C 1.924 179.521 177.584 0.022 0.000 1.190 999 A CA 2.766 54.826 52.037 0.038 0.000 0.647 999 A CB -1.785 17.236 19.000 0.034 0.000 0.821 999 A HN 0.488 nan 8.150 nan 0.000 0.457 1000 D N -0.717 119.678 120.400 -0.007 0.000 2.234 1000 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 1000 D C 1.826 178.122 176.300 -0.008 0.000 0.962 1000 D CA 1.122 55.116 54.000 -0.010 0.000 0.855 1000 D CB -0.500 40.282 40.800 -0.031 0.000 0.951 1000 D HN 0.543 nan 8.370 nan 0.000 0.500 1001 I N 0.802 121.348 120.570 -0.041 0.000 2.252 1001 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 1001 I C 2.782 178.936 176.117 0.061 0.000 1.102 1001 I CA 1.255 62.540 61.300 -0.026 0.000 1.385 1001 I CB -0.095 37.815 38.000 -0.150 0.000 1.064 1001 I HN 0.108 nan 8.210 nan 0.000 0.414 1002 S N 0.742 116.469 115.700 0.045 0.000 2.383 1002 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 1002 S C 2.436 177.209 174.600 0.287 0.000 1.030 1002 S CA 1.905 60.177 58.200 0.119 0.000 1.002 1002 S CB -0.586 62.594 63.200 -0.034 0.000 0.829 1002 S HN 0.561 nan 8.310 nan 0.000 0.467 1003 K N 1.877 122.377 120.400 0.166 0.000 1.985 1003 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 1003 K C 1.655 178.324 176.600 0.116 0.000 1.047 1003 K CA 1.852 58.223 56.287 0.139 0.000 0.932 1003 K CB -1.472 31.077 32.500 0.082 0.000 0.716 1003 K HN 0.319 nan 8.250 nan 0.000 0.439 1004 D N 0.539 120.990 120.400 0.086 0.000 2.158 1004 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 1004 D C 1.888 178.243 176.300 0.091 0.000 0.995 1004 D CA 1.259 55.297 54.000 0.063 0.000 0.846 1004 D CB -0.112 40.709 40.800 0.035 0.000 0.941 1004 D HN 0.435 nan 8.370 nan 0.000 0.456 1005 L N 0.083 121.405 121.223 0.165 0.000 2.095 1005 L HA -0.087 4.252 4.340 -0.000 0.000 0.204 1005 L C 2.384 179.324 176.870 0.118 0.000 1.080 1005 L CA 0.759 55.717 54.840 0.196 0.000 0.759 1005 L CB -0.242 42.026 42.059 0.348 0.000 0.914 1005 L HN -0.100 nan 8.230 nan 0.000 0.439 1006 E N 0.847 121.130 120.200 0.138 0.000 2.118 1006 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 1006 E C 2.054 178.630 176.600 -0.040 0.000 0.992 1006 E CA 1.548 57.914 56.400 -0.057 0.000 0.804 1006 E CB 0.046 29.749 29.700 0.005 0.000 0.741 1006 E HN 0.238 nan 8.360 nan 0.000 0.458 1007 K N -0.463 119.944 120.400 0.011 0.000 2.032 1007 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 1007 K C 2.262 178.852 176.600 -0.017 0.000 1.048 1007 K CA 1.959 58.244 56.287 -0.003 0.000 0.927 1007 K CB -0.203 32.303 32.500 0.010 0.000 0.712 1007 K HN 0.240 nan 8.250 nan 0.000 0.441 1008 M N -0.113 119.483 119.600 -0.007 0.000 2.086 1008 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 1008 M C 2.385 178.658 176.300 -0.045 0.000 1.067 1008 M CA 1.387 56.677 55.300 -0.017 0.000 1.116 1008 M CB -0.365 32.235 32.600 0.001 0.000 1.348 1008 M HN 0.136 nan 8.290 nan 0.000 0.407 1009 M N 0.540 120.098 119.600 -0.069 0.000 2.226 1009 M HA -0.233 4.247 4.480 -0.000 0.000 0.257 1009 M C 1.974 178.213 176.300 -0.101 0.000 1.070 1009 M CA 2.041 57.269 55.300 -0.119 0.000 1.087 1009 M CB -0.468 32.005 32.600 -0.211 0.000 1.278 1009 M HN 0.065 nan 8.290 nan 0.000 0.426 1010 V N -0.537 119.324 119.914 -0.089 0.000 2.453 1010 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 1010 V C 1.735 177.798 176.094 -0.051 0.000 1.048 1010 V CA 1.777 64.034 62.300 -0.071 0.000 1.049 1010 V CB -1.754 30.032 31.823 -0.061 0.000 0.672 1010 V HN 0.577 nan 8.190 nan 0.000 0.457 1011 K N 0.000 120.375 120.400 -0.042 0.000 2.780 1011 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1011 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1011 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 1011 K HN 0.000 nan 8.250 nan 0.000 0.543