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 1f00_1_I DATA FIRST_RESID 658 DATA SEQUENCE ASITEIKADK TTAVANGQDA ITYTVKVMKG DKPVSNQEVT FTTTLGKLSN DATA SEQUENCE STEKTDTNGY AKVTLTSTTP GKSLVSARVS DVAVDVKAPE VEFFTTLTID DATA SEQUENCE DGNIEIVGTG VKGKLPTVWL QYGQVNLKAS GGNGKYTWRS ANPAIASVDA DATA SEQUENCE SSGQVTLKEK GTTTISVISS DNQTATYTIA TPNSLIVPNM SKRVTYNDAV DATA SEQUENCE NTCKNFGGKL PSSQNELENV FKAWGAANKY EYYKSSQTII SWVQQTAQDA DATA SEQUENCE KSGVASTYDL VKQNPLNNIK ASESNAYATC 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 658 A HA 0.000 nan 4.320 nan 0.000 0.244 658 A C 0.000 177.563 177.584 -0.035 0.000 1.274 658 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 658 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 659 S N -0.460 115.216 115.700 -0.040 0.000 2.535 659 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 659 S C -1.516 173.057 174.600 -0.046 0.000 1.149 659 S CA -0.449 57.726 58.200 -0.041 0.000 0.888 659 S CB 0.899 64.079 63.200 -0.033 0.000 1.110 659 S HN 0.507 nan 8.310 nan 0.000 0.463 660 I N 3.924 124.466 120.570 -0.046 0.000 2.379 660 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 660 I C 1.497 177.597 176.117 -0.028 0.000 1.063 660 I CA 0.035 61.309 61.300 -0.042 0.000 1.351 660 I CB 1.361 39.334 38.000 -0.045 0.000 1.410 660 I HN 0.878 nan 8.210 nan 0.000 0.505 661 T N 1.213 115.749 114.554 -0.029 0.000 3.054 661 T HA 0.298 4.648 4.350 -0.000 0.000 0.255 661 T C 0.416 175.118 174.700 0.003 0.000 1.035 661 T CA -0.149 61.940 62.100 -0.018 0.000 0.941 661 T CB 0.285 69.136 68.868 -0.029 0.000 1.026 661 T HN 0.450 nan 8.240 nan 0.000 0.533 662 E N 0.588 120.797 120.200 0.015 0.000 2.321 662 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 662 E C -1.734 174.918 176.600 0.086 0.000 0.902 662 E CA -0.583 55.850 56.400 0.054 0.000 0.758 662 E CB 2.966 32.711 29.700 0.076 0.000 1.213 662 E HN 0.335 nan 8.360 nan 0.000 0.426 663 I N 2.149 122.782 120.570 0.105 0.000 2.586 663 I HA 0.270 4.440 4.170 -0.000 0.000 0.281 663 I C -1.503 174.706 176.117 0.154 0.000 1.145 663 I CA -0.253 61.138 61.300 0.152 0.000 1.073 663 I CB 0.580 38.660 38.000 0.134 0.000 1.238 663 I HN 0.308 nan 8.210 nan 0.000 0.461 664 K N 5.374 125.868 120.400 0.157 0.000 2.295 664 K HA 0.913 5.233 4.320 -0.000 0.000 0.239 664 K C -0.960 175.647 176.600 0.011 0.000 0.991 664 K CA -0.928 55.409 56.287 0.084 0.000 0.845 664 K CB 2.343 34.876 32.500 0.054 0.000 1.197 664 K HN 0.467 nan 8.250 nan 0.000 0.441 665 A N 1.373 124.120 122.820 -0.120 0.000 2.356 665 A HA 0.227 4.547 4.320 -0.000 0.000 0.310 665 A C 0.139 177.585 177.584 -0.229 0.000 1.075 665 A CA -0.709 51.103 52.037 -0.375 0.000 0.746 665 A CB 0.722 19.414 19.000 -0.513 0.000 1.221 665 A HN 0.910 nan 8.150 nan 0.000 0.443 666 D N 1.797 122.062 120.400 -0.225 0.000 2.264 666 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 666 D C 0.365 176.587 176.300 -0.130 0.000 0.966 666 D CA 1.344 55.260 54.000 -0.140 0.000 0.864 666 D CB -0.046 40.685 40.800 -0.114 0.000 0.933 666 D HN 0.662 nan 8.370 nan 0.000 0.499 667 K N -1.867 118.430 120.400 -0.172 0.000 2.551 667 K HA 0.463 4.783 4.320 -0.000 0.000 0.269 667 K C -0.077 176.420 176.600 -0.171 0.000 0.949 667 K CA -0.658 55.545 56.287 -0.140 0.000 0.849 667 K CB 1.410 33.837 32.500 -0.121 0.000 1.411 667 K HN -0.156 nan 8.250 nan 0.000 0.432 668 T N -2.294 112.186 114.554 -0.123 0.000 3.054 668 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 668 T C -0.063 174.560 174.700 -0.127 0.000 1.035 668 T CA 0.011 62.041 62.100 -0.117 0.000 0.941 668 T CB 0.028 68.862 68.868 -0.058 0.000 1.026 668 T HN 0.531 nan 8.240 nan 0.000 0.533 669 T N 1.494 115.971 114.554 -0.129 0.000 2.916 669 T HA 0.791 5.141 4.350 -0.000 0.000 0.305 669 T C -1.156 173.448 174.700 -0.160 0.000 1.119 669 T CA -0.496 61.550 62.100 -0.090 0.000 1.008 669 T CB 1.898 70.823 68.868 0.095 0.000 1.129 669 T HN 0.531 nan 8.240 nan 0.000 0.480 670 A N 1.499 124.191 122.820 -0.213 0.000 2.610 670 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 670 A C -1.284 176.345 177.584 0.075 0.000 1.086 670 A CA -0.686 51.270 52.037 -0.134 0.000 0.677 670 A CB 0.998 19.821 19.000 -0.295 0.000 1.278 670 A HN 0.650 nan 8.150 nan 0.000 0.414 671 V N 0.913 120.928 119.914 0.168 0.000 2.546 671 V HA 0.493 4.612 4.120 -0.000 0.000 0.284 671 V C 1.105 177.377 176.094 0.297 0.000 1.050 671 V CA 0.322 62.752 62.300 0.217 0.000 0.981 671 V CB 1.333 33.239 31.823 0.139 0.000 0.990 671 V HN 1.428 nan 8.190 nan 0.000 0.474 672 A N 4.000 126.974 122.820 0.256 0.000 3.074 672 A HA 0.203 4.523 4.320 -0.000 0.000 0.251 672 A C 0.927 178.553 177.584 0.071 0.000 1.695 672 A CA -0.168 51.961 52.037 0.153 0.000 1.343 672 A CB -1.066 17.995 19.000 0.101 0.000 1.078 672 A HN 0.953 nan 8.150 nan 0.000 0.644 673 N N -0.412 118.335 118.700 0.078 0.000 2.203 673 N HA 0.243 4.983 4.740 -0.000 0.000 0.207 673 N C 0.956 176.477 175.510 0.019 0.000 1.130 673 N CA 0.448 53.526 53.050 0.045 0.000 0.861 673 N CB 0.044 38.564 38.487 0.054 0.000 1.005 673 N HN 0.670 nan 8.380 nan 0.000 0.507 674 G N -0.309 108.490 108.800 -0.001 0.000 2.166 674 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 674 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 674 G C 0.697 175.600 174.900 0.004 0.000 0.986 674 G CA 0.874 45.958 45.100 -0.026 0.000 0.683 674 G HN 0.408 nan 8.290 nan 0.000 0.527 675 Q N -0.819 119.002 119.800 0.035 0.000 2.445 675 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 675 Q C 0.393 176.432 176.000 0.064 0.000 0.806 675 Q CA 0.244 56.071 55.803 0.039 0.000 0.987 675 Q CB 0.155 28.911 28.738 0.030 0.000 1.248 675 Q HN 0.481 nan 8.270 nan 0.000 0.542 676 D N 1.858 122.314 120.400 0.094 0.000 2.382 676 D HA 0.304 4.944 4.640 -0.000 0.000 0.259 676 D C -0.943 175.454 176.300 0.162 0.000 1.224 676 D CA 0.258 54.324 54.000 0.110 0.000 0.894 676 D CB 0.559 41.436 40.800 0.127 0.000 1.127 676 D HN 0.168 nan 8.370 nan 0.000 0.487 677 A N 4.428 127.312 122.820 0.108 0.000 2.355 677 A HA 0.653 4.973 4.320 -0.000 0.000 0.324 677 A C -0.251 177.374 177.584 0.068 0.000 1.117 677 A CA -0.756 51.356 52.037 0.125 0.000 0.785 677 A CB 0.902 19.950 19.000 0.080 0.000 1.254 677 A HN 0.623 nan 8.150 nan 0.000 0.453 678 I N 1.544 122.169 120.570 0.091 0.000 2.354 678 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 678 I C 0.390 176.479 176.117 -0.046 0.000 0.989 678 I CA -0.264 61.006 61.300 -0.051 0.000 1.188 678 I CB 2.007 39.935 38.000 -0.121 0.000 1.342 678 I HN 0.657 nan 8.210 nan 0.000 0.457 679 T N 6.075 120.552 114.554 -0.129 0.000 2.767 679 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 679 T C -0.885 173.715 174.700 -0.167 0.000 0.973 679 T CA -0.163 61.896 62.100 -0.069 0.000 0.996 679 T CB 0.211 69.052 68.868 -0.045 0.000 0.927 679 T HN 0.239 nan 8.240 nan 0.000 0.456 680 Y N 2.787 123.063 120.300 -0.041 0.000 2.342 680 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 680 Y C 0.972 176.893 175.900 0.035 0.000 1.067 680 Y CA -0.637 57.468 58.100 0.009 0.000 1.128 680 Y CB 1.971 40.449 38.460 0.029 0.000 1.200 680 Y HN 0.559 nan 8.280 nan 0.000 0.464 681 T N 3.958 118.642 114.554 0.217 0.000 2.840 681 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 681 T C -0.688 174.183 174.700 0.284 0.000 0.991 681 T CA -0.762 61.471 62.100 0.222 0.000 0.964 681 T CB 0.607 69.558 68.868 0.138 0.000 0.954 681 T HN 0.495 nan 8.240 nan 0.000 0.438 682 V N 0.854 120.960 119.914 0.320 0.000 2.919 682 V HA 0.815 4.935 4.120 -0.000 0.000 0.316 682 V C -0.521 175.673 176.094 0.167 0.000 1.077 682 V CA -1.131 61.311 62.300 0.237 0.000 0.977 682 V CB 2.000 33.945 31.823 0.203 0.000 1.039 682 V HN 0.803 nan 8.190 nan 0.000 0.441 683 K N 1.915 122.328 120.400 0.022 0.000 2.426 683 K HA 0.738 5.058 4.320 -0.000 0.000 0.254 683 K C -1.826 174.692 176.600 -0.136 0.000 0.936 683 K CA -0.627 55.541 56.287 -0.199 0.000 0.801 683 K CB 2.315 34.598 32.500 -0.363 0.000 1.139 683 K HN 0.710 nan 8.250 nan 0.000 0.424 684 V N 5.619 125.446 119.914 -0.145 0.000 2.398 684 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 684 V C -0.139 175.892 176.094 -0.106 0.000 1.026 684 V CA -0.610 61.633 62.300 -0.096 0.000 0.868 684 V CB 1.420 33.203 31.823 -0.065 0.000 0.982 684 V HN 0.801 nan 8.190 nan 0.000 0.443 685 M N 3.944 123.496 119.600 -0.080 0.000 2.658 685 M HA 0.559 5.039 4.480 -0.000 0.000 0.295 685 M C -0.715 175.557 176.300 -0.047 0.000 1.248 685 M CA -0.784 54.475 55.300 -0.069 0.000 0.843 685 M CB 2.379 34.938 32.600 -0.068 0.000 1.749 685 M HN 0.538 nan 8.290 nan 0.000 0.464 686 K N 0.827 121.204 120.400 -0.038 0.000 2.752 686 K HA 0.503 4.822 4.320 -0.000 0.000 0.199 686 K C 0.184 176.770 176.600 -0.024 0.000 1.069 686 K CA 0.389 56.660 56.287 -0.028 0.000 1.033 686 K CB 0.369 32.855 32.500 -0.024 0.000 1.229 686 K HN 0.933 nan 8.250 nan 0.000 0.572 687 G N 2.593 111.380 108.800 -0.022 0.000 2.509 687 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.259 687 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.259 687 G C 0.050 174.938 174.900 -0.019 0.000 1.169 687 G CA 0.167 45.257 45.100 -0.018 0.000 0.953 687 G HN 0.628 nan 8.290 nan 0.000 0.563 688 D N 1.942 122.333 120.400 -0.015 0.000 2.324 688 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 688 D C 0.806 177.096 176.300 -0.017 0.000 1.095 688 D CA 0.839 54.831 54.000 -0.014 0.000 0.871 688 D CB 0.119 40.914 40.800 -0.007 0.000 0.906 688 D HN 0.392 nan 8.370 nan 0.000 0.522 689 K N 1.857 122.244 120.400 -0.021 0.000 2.244 689 K HA 0.325 4.645 4.320 -0.000 0.000 0.260 689 K C -2.554 174.024 176.600 -0.037 0.000 0.951 689 K CA -1.776 54.498 56.287 -0.023 0.000 0.826 689 K CB 2.538 35.028 32.500 -0.016 0.000 1.108 689 K HN -0.105 nan 8.250 nan 0.000 0.433 690 P HA 0.080 nan 4.420 nan 0.000 0.274 690 P C -0.560 176.711 177.300 -0.049 0.000 1.231 690 P CA -0.448 62.610 63.100 -0.069 0.000 0.790 690 P CB 0.963 32.618 31.700 -0.075 0.000 0.951 691 V N 2.446 122.326 119.914 -0.057 0.000 2.311 691 V HA 0.163 4.283 4.120 -0.000 0.000 0.275 691 V C 0.929 177.008 176.094 -0.024 0.000 1.022 691 V CA -0.279 62.000 62.300 -0.035 0.000 0.830 691 V CB 0.550 32.351 31.823 -0.036 0.000 1.012 691 V HN 0.681 nan 8.190 nan 0.000 0.452 692 S N 3.414 119.108 115.700 -0.009 0.000 2.617 692 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 692 S C 0.685 175.291 174.600 0.010 0.000 1.292 692 S CA -0.192 58.012 58.200 0.007 0.000 1.010 692 S CB 0.610 63.818 63.200 0.013 0.000 0.944 692 S HN 1.020 nan 8.310 nan 0.000 0.536 693 N N -0.255 118.457 118.700 0.021 0.000 2.708 693 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 693 N C -0.563 174.957 175.510 0.016 0.000 1.097 693 N CA 1.158 54.220 53.050 0.021 0.000 0.710 693 N CB -1.069 37.428 38.487 0.017 0.000 1.032 693 N HN 0.808 nan 8.380 nan 0.000 0.551 694 Q N 0.940 120.748 119.800 0.013 0.000 2.256 694 Q HA 0.335 4.675 4.340 -0.000 0.000 0.254 694 Q C -0.553 175.455 176.000 0.013 0.000 0.916 694 Q CA -0.357 55.449 55.803 0.004 0.000 0.932 694 Q CB 0.957 29.689 28.738 -0.010 0.000 1.207 694 Q HN 0.367 nan 8.270 nan 0.000 0.426 695 E N 2.791 122.995 120.200 0.007 0.000 2.259 695 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 695 E C -1.221 175.372 176.600 -0.012 0.000 1.037 695 E CA -0.440 55.968 56.400 0.013 0.000 0.854 695 E CB 0.736 30.443 29.700 0.010 0.000 1.051 695 E HN 0.484 nan 8.360 nan 0.000 0.409 696 V N 3.783 123.696 119.914 -0.003 0.000 2.604 696 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 696 V C 0.002 176.024 176.094 -0.120 0.000 1.043 696 V CA -0.745 61.486 62.300 -0.116 0.000 0.888 696 V CB 1.942 33.664 31.823 -0.169 0.000 0.995 696 V HN 0.748 nan 8.190 nan 0.000 0.429 697 T N 4.783 119.198 114.554 -0.232 0.000 2.797 697 T HA 0.731 5.081 4.350 -0.000 0.000 0.279 697 T C -1.023 173.512 174.700 -0.275 0.000 0.991 697 T CA -0.172 61.858 62.100 -0.117 0.000 0.979 697 T CB 0.272 69.108 68.868 -0.054 0.000 0.943 697 T HN 0.245 nan 8.240 nan 0.000 0.444 698 F N 2.538 122.468 119.950 -0.034 0.000 2.483 698 F HA 0.726 5.253 4.527 -0.000 0.000 0.329 698 F C 1.013 176.774 175.800 -0.064 0.000 1.064 698 F CA -0.555 57.409 58.000 -0.061 0.000 0.986 698 F CB 2.309 41.261 39.000 -0.080 0.000 1.218 698 F HN 0.669 nan 8.300 nan 0.000 0.484 699 T N -2.049 112.569 114.554 0.107 0.000 2.894 699 T HA 0.784 5.134 4.350 -0.000 0.000 0.309 699 T C -0.909 173.793 174.700 0.003 0.000 1.208 699 T CA -0.805 61.316 62.100 0.035 0.000 1.016 699 T CB 1.784 70.654 68.868 0.004 0.000 1.192 699 T HN 0.510 nan 8.240 nan 0.000 0.491 700 T N 0.833 115.381 114.554 -0.010 0.000 2.903 700 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 700 T C 1.291 175.984 174.700 -0.012 0.000 1.093 700 T CA -0.377 61.711 62.100 -0.021 0.000 1.002 700 T CB 1.787 70.639 68.868 -0.028 0.000 1.127 700 T HN 0.937 nan 8.240 nan 0.000 0.488 701 T N -0.689 113.864 114.554 -0.002 0.000 3.065 701 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 701 T C 0.184 174.880 174.700 -0.006 0.000 1.099 701 T CA 0.056 62.155 62.100 -0.001 0.000 1.063 701 T CB -0.160 68.713 68.868 0.008 0.000 0.948 701 T HN 0.317 nan 8.240 nan 0.000 0.506 702 L N -0.093 121.125 121.223 -0.009 0.000 2.611 702 L HA 0.643 4.983 4.340 -0.000 0.000 0.260 702 L C -0.227 176.587 176.870 -0.093 0.000 0.924 702 L CA 0.958 55.774 54.840 -0.041 0.000 0.901 702 L CB 1.412 43.459 42.059 -0.018 0.000 1.369 702 L HN 0.566 nan 8.230 nan 0.000 0.415 703 G N 2.924 111.629 108.800 -0.158 0.000 2.549 703 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.404 703 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.404 703 G C -1.392 173.425 174.900 -0.139 0.000 1.292 703 G CA -0.518 44.439 45.100 -0.239 0.000 0.935 703 G HN 0.676 nan 8.290 nan 0.000 0.512 704 K N -0.116 120.204 120.400 -0.134 0.000 2.413 704 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 704 K C -0.205 176.367 176.600 -0.047 0.000 0.946 704 K CA -0.626 55.615 56.287 -0.076 0.000 0.823 704 K CB 1.730 34.188 32.500 -0.071 0.000 1.109 704 K HN 0.426 nan 8.250 nan 0.000 0.427 705 L N 2.298 123.498 121.223 -0.038 0.000 2.326 705 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 705 L C 1.756 178.603 176.870 -0.039 0.000 1.092 705 L CA -0.094 54.721 54.840 -0.042 0.000 0.810 705 L CB 1.563 43.593 42.059 -0.048 0.000 1.153 705 L HN 0.819 nan 8.230 nan 0.000 0.439 706 S N 2.110 117.782 115.700 -0.047 0.000 2.365 706 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 706 S C 0.681 175.262 174.600 -0.032 0.000 1.039 706 S CA 0.861 59.039 58.200 -0.037 0.000 1.033 706 S CB -0.175 62.999 63.200 -0.043 0.000 0.887 706 S HN 0.747 nan 8.310 nan 0.000 0.447 707 N N -0.387 118.285 118.700 -0.046 0.000 2.331 707 N HA 0.307 5.047 4.740 -0.000 0.000 0.280 707 N C 0.070 175.592 175.510 0.020 0.000 1.155 707 N CA 0.303 53.346 53.050 -0.010 0.000 0.822 707 N CB 2.182 40.669 38.487 -0.001 0.000 1.619 707 N HN 0.340 nan 8.380 nan 0.000 0.476 708 S N -1.183 114.553 115.700 0.059 0.000 2.470 708 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 708 S C 0.812 175.525 174.600 0.188 0.000 1.006 708 S CA 0.520 58.787 58.200 0.112 0.000 0.934 708 S CB -0.202 63.037 63.200 0.065 0.000 0.778 708 S HN 0.699 nan 8.310 nan 0.000 0.517 709 T N -1.039 113.606 114.554 0.153 0.000 2.900 709 T HA 0.763 5.113 4.350 -0.000 0.000 0.295 709 T C -1.316 173.485 174.700 0.169 0.000 1.044 709 T CA -0.610 61.589 62.100 0.165 0.000 0.995 709 T CB 2.403 71.321 68.868 0.084 0.000 1.072 709 T HN 0.135 nan 8.240 nan 0.000 0.473 710 E N 0.482 120.804 120.200 0.204 0.000 2.392 710 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 710 E C -1.551 175.131 176.600 0.138 0.000 0.964 710 E CA -0.806 55.699 56.400 0.173 0.000 0.777 710 E CB 1.542 31.385 29.700 0.239 0.000 1.249 710 E HN 0.525 nan 8.360 nan 0.000 0.449 711 K N 1.597 122.057 120.400 0.099 0.000 2.182 711 K HA 0.402 4.722 4.320 -0.000 0.000 0.262 711 K C -0.308 176.342 176.600 0.084 0.000 0.957 711 K CA -0.652 55.680 56.287 0.075 0.000 0.842 711 K CB 1.371 33.903 32.500 0.052 0.000 1.099 711 K HN 0.835 nan 8.250 nan 0.000 0.438 712 T N -0.590 114.008 114.554 0.073 0.000 2.748 712 T HA 0.127 4.477 4.350 -0.000 0.000 0.304 712 T C 0.311 175.057 174.700 0.076 0.000 1.041 712 T CA -0.435 61.713 62.100 0.079 0.000 1.033 712 T CB 0.490 69.382 68.868 0.040 0.000 0.995 712 T HN 0.331 nan 8.240 nan 0.000 0.536 713 D N 0.646 121.106 120.400 0.101 0.000 2.478 713 D HA 0.233 4.873 4.640 -0.000 0.000 0.274 713 D C 1.604 177.946 176.300 0.069 0.000 1.234 713 D CA -0.223 53.833 54.000 0.094 0.000 1.069 713 D CB 0.141 41.023 40.800 0.137 0.000 1.113 713 D HN 0.799 nan 8.370 nan 0.000 0.571 714 T N -3.321 111.272 114.554 0.064 0.000 3.160 714 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 714 T C 0.767 175.498 174.700 0.052 0.000 1.147 714 T CA 0.547 62.675 62.100 0.046 0.000 1.064 714 T CB -0.514 68.378 68.868 0.039 0.000 0.949 714 T HN 0.273 nan 8.240 nan 0.000 0.526 715 N N 0.058 118.812 118.700 0.090 0.000 2.184 715 N HA 0.361 5.101 4.740 -0.000 0.000 0.206 715 N C 1.158 176.647 175.510 -0.035 0.000 1.151 715 N CA 0.081 53.196 53.050 0.109 0.000 0.878 715 N CB 0.558 39.216 38.487 0.285 0.000 1.014 715 N HN 0.503 nan 8.380 nan 0.000 0.512 716 G N 0.599 109.372 108.800 -0.046 0.000 2.157 716 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 716 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 716 G C -0.447 174.320 174.900 -0.221 0.000 0.979 716 G CA -0.057 44.947 45.100 -0.159 0.000 0.650 716 G HN 0.313 nan 8.290 nan 0.000 0.529 717 Y N 0.600 120.925 120.300 0.041 0.000 2.352 717 Y HA 0.650 5.199 4.550 -0.000 0.000 0.326 717 Y C 0.597 176.541 175.900 0.074 0.000 1.166 717 Y CA 0.012 58.146 58.100 0.057 0.000 1.182 717 Y CB 1.976 40.464 38.460 0.047 0.000 1.216 717 Y HN 0.540 nan 8.280 nan 0.000 0.474 718 A N 3.508 126.496 122.820 0.281 0.000 2.449 718 A HA 0.749 5.069 4.320 -0.000 0.000 0.302 718 A C -1.335 176.399 177.584 0.249 0.000 1.048 718 A CA -0.886 51.298 52.037 0.245 0.000 0.708 718 A CB 1.802 20.966 19.000 0.274 0.000 1.274 718 A HN 0.699 nan 8.150 nan 0.000 0.410 719 K N 0.967 121.450 120.400 0.139 0.000 2.469 719 K HA 0.776 5.096 4.320 -0.000 0.000 0.254 719 K C -1.392 175.133 176.600 -0.125 0.000 0.939 719 K CA -0.538 55.769 56.287 0.034 0.000 0.812 719 K CB 2.397 34.919 32.500 0.036 0.000 1.301 719 K HN 1.290 nan 8.250 nan 0.000 0.433 720 V N -1.401 118.369 119.914 -0.239 0.000 3.147 720 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 720 V C -0.843 175.185 176.094 -0.111 0.000 1.209 720 V CA -0.680 61.437 62.300 -0.304 0.000 1.023 720 V CB 1.370 32.745 31.823 -0.746 0.000 1.059 720 V HN 0.945 nan 8.190 nan 0.000 0.435 721 T N 0.831 115.351 114.554 -0.056 0.000 2.912 721 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 721 T C -0.818 173.930 174.700 0.080 0.000 1.030 721 T CA -0.670 61.459 62.100 0.049 0.000 1.020 721 T CB 1.941 70.826 68.868 0.028 0.000 1.056 721 T HN 1.146 nan 8.240 nan 0.000 0.480 722 L N 2.359 123.697 121.223 0.192 0.000 2.386 722 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 722 L C -0.462 176.558 176.870 0.250 0.000 0.993 722 L CA -0.490 54.479 54.840 0.215 0.000 0.819 722 L CB 2.120 44.412 42.059 0.387 0.000 1.294 722 L HN 1.214 nan 8.230 nan 0.000 0.414 723 T N 0.280 114.866 114.554 0.053 0.000 2.887 723 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 723 T C -0.788 173.630 174.700 -0.470 0.000 1.087 723 T CA -0.745 61.320 62.100 -0.057 0.000 1.009 723 T CB 1.965 70.823 68.868 -0.016 0.000 1.203 723 T HN 0.540 nan 8.240 nan 0.000 0.518 724 S N -0.826 114.506 115.700 -0.614 0.000 2.537 724 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 724 S C 0.574 174.989 174.600 -0.309 0.000 1.142 724 S CA -0.006 57.807 58.200 -0.645 0.000 0.870 724 S CB 1.569 64.003 63.200 -1.277 0.000 1.112 724 S HN 1.247 nan 8.310 nan 0.000 0.466 725 T N -0.548 113.885 114.554 -0.202 0.000 3.040 725 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 725 T C 0.673 175.331 174.700 -0.070 0.000 1.058 725 T CA 0.673 62.714 62.100 -0.098 0.000 0.988 725 T CB -0.301 68.525 68.868 -0.070 0.000 0.993 725 T HN 0.844 nan 8.240 nan 0.000 0.519 726 T N 0.568 115.060 114.554 -0.102 0.000 2.893 726 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 726 T C -3.321 171.354 174.700 -0.042 0.000 1.028 726 T CA -2.133 59.936 62.100 -0.051 0.000 0.995 726 T CB 2.526 71.366 68.868 -0.047 0.000 1.051 726 T HN -0.095 nan 8.240 nan 0.000 0.470 727 P HA 0.621 nan 4.420 nan 0.000 0.274 727 P C 0.275 177.562 177.300 -0.022 0.000 1.237 727 P CA 0.177 63.286 63.100 0.016 0.000 0.793 727 P CB 0.941 32.674 31.700 0.056 0.000 0.977 728 G N 0.157 108.907 108.800 -0.083 0.000 2.347 728 G HA2 0.032 3.992 3.960 -0.000 0.000 0.321 728 G HA3 0.032 3.992 3.960 -0.000 0.000 0.321 728 G C -1.507 173.360 174.900 -0.055 0.000 1.412 728 G CA -0.908 44.153 45.100 -0.065 0.000 0.990 728 G HN 0.455 nan 8.290 nan 0.000 0.637 729 K N 0.010 120.390 120.400 -0.034 0.000 2.270 729 K HA 0.559 4.879 4.320 -0.000 0.000 0.276 729 K C -0.122 176.513 176.600 0.058 0.000 1.023 729 K CA -0.125 56.157 56.287 -0.007 0.000 0.955 729 K CB 1.527 34.026 32.500 -0.001 0.000 0.975 729 K HN 0.453 nan 8.250 nan 0.000 0.471 730 S N 2.696 118.460 115.700 0.107 0.000 2.532 730 S HA 0.461 4.931 4.470 -0.000 0.000 0.299 730 S C -1.614 173.058 174.600 0.121 0.000 1.105 730 S CA -0.895 57.394 58.200 0.147 0.000 1.018 730 S CB 0.721 64.111 63.200 0.317 0.000 1.021 730 S HN 0.405 nan 8.310 nan 0.000 0.483 731 L N 6.589 127.858 121.223 0.077 0.000 2.342 731 L HA 0.660 5.000 4.340 -0.000 0.000 0.276 731 L C -1.137 175.741 176.870 0.013 0.000 0.997 731 L CA -0.406 54.468 54.840 0.057 0.000 0.838 731 L CB 1.221 43.303 42.059 0.038 0.000 1.224 731 L HN 0.473 nan 8.230 nan 0.000 0.416 732 V N 3.988 123.884 119.914 -0.031 0.000 2.567 732 V HA 0.671 4.791 4.120 -0.000 0.000 0.289 732 V C 0.239 176.290 176.094 -0.070 0.000 1.049 732 V CA -0.232 61.975 62.300 -0.154 0.000 0.969 732 V CB 1.636 33.084 31.823 -0.624 0.000 0.995 732 V HN 0.913 nan 8.190 nan 0.000 0.471 733 S N 2.244 117.918 115.700 -0.044 0.000 2.548 733 S HA 0.897 5.367 4.470 -0.000 0.000 0.286 733 S C -0.385 174.159 174.600 -0.093 0.000 1.098 733 S CA -0.430 57.745 58.200 -0.042 0.000 0.930 733 S CB 1.973 65.149 63.200 -0.039 0.000 1.070 733 S HN 1.098 nan 8.310 nan 0.000 0.480 734 A N 2.178 124.891 122.820 -0.179 0.000 2.469 734 A HA 0.961 5.280 4.320 -0.000 0.000 0.299 734 A C -0.799 176.612 177.584 -0.288 0.000 1.098 734 A CA -1.048 50.729 52.037 -0.432 0.000 0.737 734 A CB 1.443 20.042 19.000 -0.668 0.000 1.312 734 A HN 0.925 nan 8.150 nan 0.000 0.414 735 R N -0.189 120.121 120.500 -0.316 0.000 2.643 735 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 735 R C -1.265 174.929 176.300 -0.177 0.000 1.037 735 R CA -0.741 55.246 56.100 -0.189 0.000 0.894 735 R CB 1.497 31.719 30.300 -0.130 0.000 1.238 735 R HN 0.925 nan 8.270 nan 0.000 0.459 736 V N 3.274 123.116 119.914 -0.120 0.000 2.450 736 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 736 V C 1.416 177.465 176.094 -0.075 0.000 1.019 736 V CA 0.979 63.224 62.300 -0.092 0.000 1.062 736 V CB 0.944 32.728 31.823 -0.065 0.000 0.979 736 V HN 0.999 nan 8.190 nan 0.000 0.477 737 S N 4.708 120.367 115.700 -0.069 0.000 2.427 737 S HA -0.316 4.154 4.470 -0.000 0.000 0.261 737 S C 1.453 176.030 174.600 -0.038 0.000 1.091 737 S CA 2.923 61.094 58.200 -0.048 0.000 1.251 737 S CB -0.488 62.694 63.200 -0.030 0.000 1.160 737 S HN 1.211 nan 8.310 nan 0.000 0.436 738 D N 0.162 120.543 120.400 -0.031 0.000 2.378 738 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 738 D C 0.193 176.476 176.300 -0.028 0.000 1.012 738 D CA 0.135 54.119 54.000 -0.025 0.000 0.905 738 D CB -0.102 40.686 40.800 -0.020 0.000 0.895 738 D HN 0.262 nan 8.370 nan 0.000 0.532 739 V N 0.339 120.232 119.914 -0.035 0.000 2.555 739 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 739 V C 0.328 176.398 176.094 -0.039 0.000 1.038 739 V CA -0.966 61.313 62.300 -0.035 0.000 0.887 739 V CB 1.685 33.486 31.823 -0.037 0.000 0.991 739 V HN 0.177 nan 8.190 nan 0.000 0.434 740 A N 4.329 127.130 122.820 -0.032 0.000 3.260 740 A HA 0.626 4.945 4.320 -0.000 0.000 0.268 740 A C -0.294 177.270 177.584 -0.033 0.000 1.491 740 A CA -0.169 51.848 52.037 -0.033 0.000 1.181 740 A CB -0.287 18.698 19.000 -0.025 0.000 1.137 740 A HN 0.645 nan 8.150 nan 0.000 0.642 741 V N 1.460 121.350 119.914 -0.040 0.000 2.419 741 V HA 0.209 4.328 4.120 -0.000 0.000 0.287 741 V C -0.926 175.138 176.094 -0.049 0.000 1.017 741 V CA -1.035 61.243 62.300 -0.038 0.000 0.844 741 V CB 1.437 33.241 31.823 -0.033 0.000 1.011 741 V HN 0.535 nan 8.190 nan 0.000 0.429 742 D N 2.385 122.757 120.400 -0.047 0.000 2.345 742 D HA 0.308 4.948 4.640 -0.000 0.000 0.247 742 D C -0.319 175.953 176.300 -0.047 0.000 1.108 742 D CA 0.158 54.123 54.000 -0.057 0.000 0.894 742 D CB 2.888 43.659 40.800 -0.049 0.000 1.203 742 D HN 0.356 nan 8.370 nan 0.000 0.430 743 V N 3.007 122.888 119.914 -0.056 0.000 2.384 743 V HA 0.165 4.285 4.120 -0.000 0.000 0.287 743 V C -0.455 175.628 176.094 -0.018 0.000 1.020 743 V CA -0.747 61.533 62.300 -0.033 0.000 0.850 743 V CB 1.333 33.135 31.823 -0.035 0.000 0.987 743 V HN 0.304 nan 8.190 nan 0.000 0.436 744 K N 5.127 125.528 120.400 0.002 0.000 2.298 744 K HA 0.591 4.911 4.320 -0.000 0.000 0.280 744 K C 0.206 176.837 176.600 0.052 0.000 1.032 744 K CA 0.089 56.388 56.287 0.020 0.000 0.958 744 K CB 1.656 34.168 32.500 0.021 0.000 0.978 744 K HN 0.841 nan 8.250 nan 0.000 0.472 745 A N 4.689 127.558 122.820 0.082 0.000 2.242 745 A HA 0.565 4.885 4.320 -0.000 0.000 0.304 745 A C -2.228 175.450 177.584 0.157 0.000 1.100 745 A CA -1.502 50.632 52.037 0.160 0.000 0.860 745 A CB -0.105 19.057 19.000 0.271 0.000 1.168 745 A HN 0.399 nan 8.150 nan 0.000 0.503 746 P HA 0.126 nan 4.420 nan 0.000 0.269 746 P C -0.334 177.047 177.300 0.135 0.000 1.209 746 P CA -0.014 63.153 63.100 0.112 0.000 0.776 746 P CB 0.421 32.166 31.700 0.074 0.000 0.876 747 E N 1.451 121.702 120.200 0.086 0.000 2.383 747 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 747 E C -0.485 176.147 176.600 0.052 0.000 1.050 747 E CA -0.603 55.844 56.400 0.079 0.000 0.896 747 E CB 0.534 30.264 29.700 0.049 0.000 0.982 747 E HN 0.263 nan 8.360 nan 0.000 0.424 748 V N 0.250 120.192 119.914 0.047 0.000 3.141 748 V HA 0.654 4.773 4.120 -0.000 0.000 0.312 748 V C -1.126 174.899 176.094 -0.114 0.000 1.157 748 V CA -0.831 61.439 62.300 -0.050 0.000 1.041 748 V CB 1.980 33.752 31.823 -0.084 0.000 1.071 748 V HN 0.762 nan 8.190 nan 0.000 0.441 749 E N 0.973 121.014 120.200 -0.266 0.000 2.272 749 E HA 0.603 4.953 4.350 -0.000 0.000 0.269 749 E C -1.967 174.234 176.600 -0.665 0.000 0.877 749 E CA -0.362 55.796 56.400 -0.403 0.000 0.755 749 E CB 2.684 32.117 29.700 -0.445 0.000 1.192 749 E HN 0.613 nan 8.360 nan 0.000 0.422 750 F N 1.683 121.355 119.950 -0.463 0.000 2.450 750 F HA 0.521 5.047 4.527 -0.000 0.000 0.332 750 F C -0.354 175.119 175.800 -0.545 0.000 1.093 750 F CA -0.547 57.258 58.000 -0.324 0.000 1.003 750 F CB 0.873 39.785 39.000 -0.147 0.000 1.151 750 F HN 0.353 nan 8.300 nan 0.000 0.474 751 F N 0.206 120.256 119.950 0.167 0.000 2.563 751 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 751 F C 0.415 176.279 175.800 0.106 0.000 1.076 751 F CA -1.046 57.018 58.000 0.107 0.000 0.921 751 F CB 1.690 40.724 39.000 0.056 0.000 1.209 751 F HN 0.273 nan 8.300 nan 0.000 0.462 752 T N 0.940 115.667 114.554 0.288 0.000 2.855 752 T HA 0.067 4.416 4.350 -0.000 0.000 0.322 752 T C 0.115 174.912 174.700 0.161 0.000 1.088 752 T CA -0.005 62.203 62.100 0.180 0.000 1.104 752 T CB 0.198 69.155 68.868 0.147 0.000 0.996 752 T HN 0.532 nan 8.240 nan 0.000 0.549 753 T N 3.518 118.138 114.554 0.110 0.000 2.867 753 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 753 T C 0.268 175.002 174.700 0.057 0.000 0.989 753 T CA -0.522 61.625 62.100 0.078 0.000 1.159 753 T CB 0.056 68.957 68.868 0.055 0.000 0.928 753 T HN 0.311 nan 8.240 nan 0.000 0.538 754 L N 4.816 126.059 121.223 0.033 0.000 2.410 754 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 754 L C 0.242 177.086 176.870 -0.044 0.000 1.152 754 L CA 0.899 55.728 54.840 -0.018 0.000 0.855 754 L CB 0.171 42.197 42.059 -0.055 0.000 1.129 754 L HN 0.694 nan 8.230 nan 0.000 0.463 755 T N 5.655 120.167 114.554 -0.070 0.000 2.916 755 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 755 T C -0.593 174.065 174.700 -0.070 0.000 1.119 755 T CA -0.432 61.640 62.100 -0.047 0.000 1.008 755 T CB 1.304 70.169 68.868 -0.004 0.000 1.129 755 T HN 0.399 nan 8.240 nan 0.000 0.480 756 I N 2.046 122.605 120.570 -0.018 0.000 2.339 756 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 756 I C 0.006 176.139 176.117 0.027 0.000 0.994 756 I CA -0.594 60.720 61.300 0.024 0.000 1.191 756 I CB 1.345 39.403 38.000 0.097 0.000 1.343 756 I HN 0.581 nan 8.210 nan 0.000 0.458 757 D N 6.161 126.568 120.400 0.013 0.000 2.662 757 D HA -0.081 4.559 4.640 -0.000 0.000 0.228 757 D C 1.259 177.538 176.300 -0.034 0.000 1.093 757 D CA 0.064 54.064 54.000 -0.001 0.000 1.075 757 D CB 0.150 40.949 40.800 -0.001 0.000 1.122 757 D HN 0.483 nan 8.370 nan 0.000 0.475 758 D N 0.105 120.496 120.400 -0.016 0.000 2.351 758 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 758 D C 1.530 177.815 176.300 -0.026 0.000 0.968 758 D CA 0.410 54.377 54.000 -0.055 0.000 0.899 758 D CB -0.146 40.743 40.800 0.149 0.000 0.907 758 D HN 0.402 nan 8.370 nan 0.000 0.514 759 G N -0.123 108.674 108.800 -0.005 0.000 2.939 759 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.210 759 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.210 759 G C 0.528 175.412 174.900 -0.028 0.000 1.160 759 G CA -0.379 44.720 45.100 -0.000 0.000 0.770 759 G HN 0.221 nan 8.290 nan 0.000 0.543 760 N N 0.250 118.920 118.700 -0.049 0.000 2.644 760 N HA 0.333 5.072 4.740 -0.000 0.000 0.313 760 N C -0.579 174.876 175.510 -0.091 0.000 1.863 760 N CA -0.352 52.663 53.050 -0.058 0.000 0.918 760 N CB 1.140 39.605 38.487 -0.038 0.000 1.320 760 N HN 0.110 nan 8.380 nan 0.000 0.490 761 I N 0.842 121.336 120.570 -0.126 0.000 2.533 761 I HA -0.003 4.166 4.170 -0.000 0.000 0.284 761 I C 0.754 176.790 176.117 -0.134 0.000 1.109 761 I CA 0.155 61.354 61.300 -0.168 0.000 1.412 761 I CB 0.617 38.483 38.000 -0.224 0.000 1.396 761 I HN 0.299 nan 8.210 nan 0.000 0.543 762 E N 7.438 127.567 120.200 -0.119 0.000 2.146 762 E HA 0.226 4.576 4.350 -0.000 0.000 0.282 762 E C -0.653 175.904 176.600 -0.072 0.000 0.989 762 E CA -0.892 55.453 56.400 -0.092 0.000 0.799 762 E CB 0.904 30.562 29.700 -0.071 0.000 1.088 762 E HN 0.375 nan 8.360 nan 0.000 0.397 763 I N 6.248 126.766 120.570 -0.086 0.000 2.494 763 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 763 I C 1.554 177.711 176.117 0.067 0.000 1.106 763 I CA 0.209 61.490 61.300 -0.033 0.000 1.369 763 I CB 0.676 38.591 38.000 -0.142 0.000 1.410 763 I HN 0.599 nan 8.210 nan 0.000 0.523 764 V N 7.150 127.175 119.914 0.185 0.000 2.324 764 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 764 V C 2.315 178.384 176.094 -0.040 0.000 1.060 764 V CA 2.421 64.779 62.300 0.097 0.000 1.042 764 V CB -0.825 31.097 31.823 0.166 0.000 0.650 764 V HN 0.982 nan 8.190 nan 0.000 0.450 765 G N -0.559 108.193 108.800 -0.080 0.000 2.421 765 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 765 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 765 G C 1.649 176.480 174.900 -0.115 0.000 1.143 765 G CA 1.507 46.444 45.100 -0.273 0.000 0.784 765 G HN 0.600 nan 8.290 nan 0.000 0.541 766 T N -4.405 110.118 114.554 -0.051 0.000 2.969 766 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 766 T C 1.928 176.595 174.700 -0.054 0.000 1.021 766 T CA 0.966 63.028 62.100 -0.063 0.000 1.003 766 T CB 0.445 69.264 68.868 -0.083 0.000 1.040 766 T HN 1.312 nan 8.240 nan 0.000 0.492 767 G N 1.192 109.963 108.800 -0.048 0.000 2.199 767 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 767 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 767 G C 0.133 175.000 174.900 -0.054 0.000 0.982 767 G CA -0.023 45.050 45.100 -0.046 0.000 0.632 767 G HN 0.744 nan 8.290 nan 0.000 0.529 768 V N 1.210 121.083 119.914 -0.070 0.000 2.673 768 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 768 V C 0.778 176.818 176.094 -0.090 0.000 1.046 768 V CA 0.658 62.910 62.300 -0.081 0.000 1.126 768 V CB 1.236 32.995 31.823 -0.106 0.000 0.934 768 V HN 0.358 nan 8.190 nan 0.000 0.487 769 K N 2.966 123.321 120.400 -0.075 0.000 2.292 769 K HA 0.762 5.081 4.320 -0.000 0.000 0.257 769 K C 0.264 176.819 176.600 -0.074 0.000 0.940 769 K CA -0.089 56.153 56.287 -0.076 0.000 0.811 769 K CB 2.085 34.551 32.500 -0.056 0.000 1.120 769 K HN 0.946 nan 8.250 nan 0.000 0.428 770 G N 1.709 110.459 108.800 -0.083 0.000 2.393 770 G HA2 0.127 4.087 3.960 -0.000 0.000 0.264 770 G HA3 0.127 4.087 3.960 -0.000 0.000 0.264 770 G C -1.367 173.496 174.900 -0.062 0.000 1.221 770 G CA -0.782 44.278 45.100 -0.065 0.000 0.912 770 G HN 0.372 nan 8.290 nan 0.000 0.483 771 K N -0.448 119.931 120.400 -0.036 0.000 2.107 771 K HA 0.497 4.816 4.320 -0.000 0.000 0.251 771 K C -0.393 176.201 176.600 -0.010 0.000 1.012 771 K CA -0.570 55.720 56.287 0.005 0.000 0.920 771 K CB 1.542 34.067 32.500 0.040 0.000 1.033 771 K HN 0.317 nan 8.250 nan 0.000 0.478 772 L N 2.949 124.212 121.223 0.067 0.000 2.410 772 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 772 L C -2.277 174.669 176.870 0.125 0.000 1.144 772 L CA -1.137 53.753 54.840 0.084 0.000 0.863 772 L CB 0.121 42.322 42.059 0.236 0.000 1.140 772 L HN 0.393 nan 8.230 nan 0.000 0.463 773 P HA 0.117 nan 4.420 nan 0.000 0.268 773 P C 0.156 177.691 177.300 0.393 0.000 1.208 773 P CA 0.013 63.187 63.100 0.124 0.000 0.777 773 P CB 0.423 32.093 31.700 -0.050 0.000 0.875 774 T N -2.630 112.071 114.554 0.244 0.000 3.086 774 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 774 T C 0.272 175.005 174.700 0.055 0.000 1.074 774 T CA -0.068 62.121 62.100 0.148 0.000 0.988 774 T CB -0.231 68.668 68.868 0.053 0.000 0.988 774 T HN 0.089 nan 8.240 nan 0.000 0.530 775 V N 2.239 122.302 119.914 0.247 0.000 2.407 775 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 775 V C -1.269 175.196 176.094 0.617 0.000 1.018 775 V CA -1.225 61.215 62.300 0.233 0.000 0.842 775 V CB 1.074 33.015 31.823 0.197 0.000 0.996 775 V HN 0.404 nan 8.190 nan 0.000 0.426 776 W N 5.064 126.451 121.300 0.146 0.000 2.475 776 W HA 0.586 5.246 4.660 0.000 0.000 0.317 776 W C -0.339 175.982 176.519 -0.330 0.000 1.046 776 W CA -1.854 55.487 57.345 -0.007 0.000 1.215 776 W CB 1.444 30.852 29.460 -0.087 0.000 1.335 776 W HN 0.410 nan 8.180 nan 0.000 0.471 777 L N 3.629 124.464 121.223 -0.646 0.000 2.360 777 L HA 0.193 4.533 4.340 -0.000 0.000 0.276 777 L C 0.723 177.265 176.870 -0.546 0.000 1.121 777 L CA 0.010 54.480 54.840 -0.617 0.000 0.845 777 L CB 0.473 41.963 42.059 -0.949 0.000 1.143 777 L HN 0.503 nan 8.230 nan 0.000 0.452 778 Q N 4.377 123.983 119.800 -0.323 0.000 2.286 778 Q HA -0.025 4.315 4.340 -0.000 0.000 0.290 778 Q C -0.535 175.160 176.000 -0.509 0.000 1.049 778 Q CA 0.730 56.238 55.803 -0.492 0.000 0.923 778 Q CB 0.047 28.430 28.738 -0.591 0.000 1.183 778 Q HN 0.781 nan 8.270 nan 0.000 0.383 779 Y N -0.523 119.580 120.300 -0.328 0.000 4.729 779 Y HA -0.280 4.270 4.550 -0.000 0.000 0.239 779 Y C 0.754 176.437 175.900 -0.361 0.000 1.043 779 Y CA -0.183 57.712 58.100 -0.343 0.000 2.045 779 Y CB -1.895 36.254 38.460 -0.520 0.000 1.599 779 Y HN 0.768 nan 8.280 nan 0.000 0.655 780 G N 0.842 109.275 108.800 -0.612 0.000 2.594 780 G HA2 0.449 4.409 3.960 -0.000 0.000 0.243 780 G HA3 0.449 4.409 3.960 -0.000 0.000 0.243 780 G C -0.328 174.232 174.900 -0.567 0.000 1.229 780 G CA -0.252 44.150 45.100 -1.164 0.000 0.843 780 G HN 0.299 nan 8.290 nan 0.000 0.578 781 Q N -1.243 118.447 119.800 -0.183 0.000 2.375 781 Q HA 0.551 4.891 4.340 -0.000 0.000 0.271 781 Q C -0.599 175.577 176.000 0.293 0.000 1.074 781 Q CA -0.943 54.948 55.803 0.146 0.000 0.808 781 Q CB 2.901 31.788 28.738 0.249 0.000 1.327 781 Q HN 0.625 nan 8.270 nan 0.000 0.441 782 V N -0.968 119.014 119.914 0.114 0.000 2.962 782 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 782 V C -1.126 174.925 176.094 -0.071 0.000 1.099 782 V CA -0.965 61.361 62.300 0.045 0.000 0.971 782 V CB 2.286 34.102 31.823 -0.012 0.000 1.028 782 V HN 0.679 nan 8.190 nan 0.000 0.430 783 N N 3.075 121.714 118.700 -0.102 0.000 2.408 783 N HA 0.605 5.345 4.740 -0.000 0.000 0.280 783 N C -0.929 174.445 175.510 -0.226 0.000 1.002 783 N CA -0.267 52.679 53.050 -0.173 0.000 0.907 783 N CB 1.954 40.367 38.487 -0.122 0.000 1.161 783 N HN 0.728 nan 8.380 nan 0.000 0.488 784 L N 1.898 122.905 121.223 -0.359 0.000 2.309 784 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 784 L C 0.406 177.133 176.870 -0.239 0.000 1.036 784 L CA -0.692 53.944 54.840 -0.339 0.000 0.806 784 L CB 1.035 42.827 42.059 -0.444 0.000 1.220 784 L HN 0.127 nan 8.230 nan 0.000 0.429 785 K N 2.585 122.963 120.400 -0.037 0.000 2.244 785 K HA 0.712 5.032 4.320 -0.000 0.000 0.260 785 K C -0.661 176.027 176.600 0.147 0.000 0.951 785 K CA -0.379 55.957 56.287 0.081 0.000 0.826 785 K CB 2.302 34.822 32.500 0.034 0.000 1.108 785 K HN 0.686 nan 8.250 nan 0.000 0.433 786 A N 1.483 124.387 122.820 0.139 0.000 2.311 786 A HA 0.777 5.097 4.320 -0.000 0.000 0.334 786 A C -0.506 176.980 177.584 -0.163 0.000 1.139 786 A CA -0.482 51.441 52.037 -0.191 0.000 0.830 786 A CB 0.861 19.377 19.000 -0.808 0.000 1.234 786 A HN 0.737 nan 8.150 nan 0.000 0.483 787 S N -0.587 115.035 115.700 -0.130 0.000 2.556 787 S HA 0.892 5.362 4.470 -0.000 0.000 0.271 787 S C -0.035 174.615 174.600 0.084 0.000 1.135 787 S CA 0.039 58.281 58.200 0.071 0.000 0.858 787 S CB 1.051 64.293 63.200 0.069 0.000 1.114 787 S HN 2.810 nan 8.310 nan 0.000 0.468 788 G N 0.194 109.102 108.800 0.180 0.000 2.610 788 G HA2 0.438 4.398 3.960 -0.000 0.000 0.304 788 G HA3 0.438 4.398 3.960 -0.000 0.000 0.304 788 G C 0.662 175.681 174.900 0.198 0.000 1.309 788 G CA 0.231 45.426 45.100 0.160 0.000 0.906 788 G HN 2.733 nan 8.290 nan 0.000 0.521 789 G N -0.436 108.452 108.800 0.147 0.000 2.601 789 G HA2 0.079 4.039 3.960 -0.000 0.000 0.261 789 G HA3 0.079 4.039 3.960 -0.000 0.000 0.261 789 G C 0.803 175.601 174.900 -0.171 0.000 1.289 789 G CA 1.065 46.175 45.100 0.016 0.000 0.920 789 G HN 2.576 nan 8.290 nan 0.000 0.571 790 N N 1.440 119.797 118.700 -0.572 0.000 2.314 790 N HA 0.362 5.102 4.740 -0.000 0.000 0.200 790 N C 1.735 177.039 175.510 -0.343 0.000 1.135 790 N CA 1.322 53.957 53.050 -0.693 0.000 0.835 790 N CB 0.125 37.987 38.487 -1.041 0.000 0.989 790 N HN 2.446 nan 8.380 nan 0.000 0.478 791 G N 0.151 108.745 108.800 -0.344 0.000 2.179 791 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 791 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 791 G C -0.072 174.222 174.900 -1.010 0.000 0.977 791 G CA 0.446 45.182 45.100 -0.606 0.000 0.641 791 G HN 0.610 nan 8.290 nan 0.000 0.533 792 K N 0.715 120.682 120.400 -0.722 0.000 2.299 792 K HA 0.578 4.898 4.320 -0.000 0.000 0.268 792 K C -0.625 175.735 176.600 -0.399 0.000 1.075 792 K CA -0.800 55.187 56.287 -0.500 0.000 0.936 792 K CB 0.211 32.551 32.500 -0.266 0.000 1.228 792 K HN 0.161 nan 8.250 nan 0.000 0.454 793 Y N 0.974 121.230 120.300 -0.073 0.000 2.457 793 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 793 Y C 0.245 176.079 175.900 -0.110 0.000 1.119 793 Y CA -1.041 56.964 58.100 -0.159 0.000 1.143 793 Y CB 2.138 40.481 38.460 -0.195 0.000 1.230 793 Y HN 0.325 nan 8.280 nan 0.000 0.469 794 T N 1.943 116.464 114.554 -0.055 0.000 2.928 794 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 794 T C -1.300 173.332 174.700 -0.114 0.000 1.000 794 T CA -0.814 61.291 62.100 0.009 0.000 0.989 794 T CB 0.386 69.257 68.868 0.004 0.000 1.005 794 T HN 0.440 nan 8.240 nan 0.000 0.442 795 W N 2.886 124.212 121.300 0.043 0.000 2.578 795 W HA 0.779 5.439 4.660 -0.000 0.000 0.353 795 W C 0.556 177.088 176.519 0.022 0.000 1.088 795 W CA -0.933 56.428 57.345 0.026 0.000 1.235 795 W CB 1.017 30.489 29.460 0.020 0.000 1.362 795 W HN 0.691 nan 8.180 nan 0.000 0.592 796 R N -0.003 120.657 120.500 0.266 0.000 2.716 796 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 796 R C -1.487 174.905 176.300 0.152 0.000 1.028 796 R CA -0.956 55.241 56.100 0.161 0.000 0.883 796 R CB 1.771 32.126 30.300 0.093 0.000 1.250 796 R HN 0.310 nan 8.270 nan 0.000 0.465 797 S N 0.013 115.778 115.700 0.109 0.000 2.500 797 S HA 0.547 5.016 4.470 -0.000 0.000 0.301 797 S C 0.615 175.256 174.600 0.069 0.000 1.092 797 S CA -0.116 58.141 58.200 0.095 0.000 1.030 797 S CB 1.807 65.055 63.200 0.080 0.000 1.031 797 S HN 0.782 nan 8.310 nan 0.000 0.483 798 A N 3.676 126.535 122.820 0.064 0.000 2.067 798 A HA 0.133 4.452 4.320 -0.000 0.000 0.219 798 A C 0.924 178.534 177.584 0.043 0.000 1.158 798 A CA 0.988 53.053 52.037 0.046 0.000 0.661 798 A CB -0.388 18.636 19.000 0.040 0.000 0.801 798 A HN 0.735 nan 8.150 nan 0.000 0.452 799 N N -1.583 117.147 118.700 0.050 0.000 2.732 799 N HA 0.269 5.009 4.740 -0.000 0.000 0.247 799 N C -2.861 172.679 175.510 0.051 0.000 1.305 799 N CA -1.539 51.539 53.050 0.046 0.000 0.762 799 N CB 1.191 39.706 38.487 0.046 0.000 1.361 799 N HN -0.198 nan 8.380 nan 0.000 0.545 800 P HA -0.020 nan 4.420 nan 0.000 0.226 800 P C 0.852 178.180 177.300 0.046 0.000 1.146 800 P CA 0.803 63.929 63.100 0.043 0.000 0.773 800 P CB 0.389 32.111 31.700 0.037 0.000 0.772 801 A N -0.908 121.940 122.820 0.046 0.000 1.968 801 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 801 A C 1.973 179.594 177.584 0.063 0.000 1.169 801 A CA 1.128 53.194 52.037 0.049 0.000 0.638 801 A CB -0.984 18.039 19.000 0.038 0.000 0.812 801 A HN 0.037 nan 8.150 nan 0.000 0.446 802 I N -1.055 119.560 120.570 0.075 0.000 2.296 802 I HA 0.172 4.342 4.170 -0.000 0.000 0.242 802 I C 1.180 177.361 176.117 0.107 0.000 1.087 802 I CA 1.335 62.706 61.300 0.118 0.000 1.393 802 I CB -1.205 36.877 38.000 0.136 0.000 1.093 802 I HN 0.291 nan 8.210 nan 0.000 0.421 803 A N 0.366 123.224 122.820 0.063 0.000 2.517 803 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 803 A C -0.211 177.384 177.584 0.019 0.000 1.050 803 A CA -0.378 51.663 52.037 0.005 0.000 0.694 803 A CB 1.256 20.232 19.000 -0.040 0.000 1.277 803 A HN 0.220 nan 8.150 nan 0.000 0.400 804 S N 0.407 116.110 115.700 0.005 0.000 2.681 804 S HA 0.861 5.331 4.470 -0.000 0.000 0.299 804 S C -0.630 173.968 174.600 -0.003 0.000 1.113 804 S CA -0.668 57.541 58.200 0.015 0.000 1.013 804 S CB 1.721 64.930 63.200 0.015 0.000 1.076 804 S HN 2.005 nan 8.310 nan 0.000 0.534 805 V N 1.092 121.013 119.914 0.012 0.000 2.760 805 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 805 V C -1.293 174.800 176.094 -0.001 0.000 1.077 805 V CA -0.818 61.473 62.300 -0.015 0.000 0.910 805 V CB 1.861 33.697 31.823 0.022 0.000 1.008 805 V HN 1.122 nan 8.190 nan 0.000 0.424 806 D N 5.088 125.456 120.400 -0.053 0.000 2.358 806 D HA 0.201 4.841 4.640 -0.000 0.000 0.258 806 D C 1.121 177.442 176.300 0.035 0.000 1.223 806 D CA 0.569 54.556 54.000 -0.022 0.000 0.886 806 D CB 2.032 42.799 40.800 -0.055 0.000 1.120 806 D HN 0.796 nan 8.370 nan 0.000 0.482 807 A N 3.559 126.440 122.820 0.103 0.000 2.042 807 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 807 A C 2.144 179.896 177.584 0.280 0.000 1.167 807 A CA 2.024 54.178 52.037 0.195 0.000 0.649 807 A CB -0.124 18.953 19.000 0.127 0.000 0.809 807 A HN 0.559 nan 8.150 nan 0.000 0.457 808 S N -1.145 114.664 115.700 0.183 0.000 2.460 808 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 808 S C 2.208 176.927 174.600 0.198 0.000 1.057 808 S CA 1.257 59.578 58.200 0.201 0.000 0.948 808 S CB -0.382 62.881 63.200 0.105 0.000 0.822 808 S HN 0.840 nan 8.310 nan 0.000 0.512 809 S N -0.126 115.595 115.700 0.035 0.000 2.446 809 S HA 0.331 4.801 4.470 -0.000 0.000 0.225 809 S C 1.663 176.057 174.600 -0.345 0.000 1.016 809 S CA 1.094 59.255 58.200 -0.066 0.000 0.943 809 S CB -0.371 62.782 63.200 -0.080 0.000 0.786 809 S HN 1.378 nan 8.310 nan 0.000 0.508 810 G N 0.786 109.124 108.800 -0.771 0.000 2.157 810 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 810 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 810 G C -0.151 174.236 174.900 -0.854 0.000 0.979 810 G CA 0.246 44.337 45.100 -1.681 0.000 0.650 810 G HN 0.792 nan 8.290 nan 0.000 0.529 811 Q N 0.480 120.012 119.800 -0.446 0.000 2.288 811 Q HA 0.537 4.877 4.340 -0.000 0.000 0.258 811 Q C -0.015 175.860 176.000 -0.208 0.000 0.957 811 Q CA -0.417 55.227 55.803 -0.264 0.000 0.919 811 Q CB 1.037 29.689 28.738 -0.143 0.000 1.185 811 Q HN 0.219 nan 8.270 nan 0.000 0.408 812 V N 3.719 123.527 119.914 -0.176 0.000 2.532 812 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 812 V C -0.190 175.848 176.094 -0.093 0.000 1.041 812 V CA -0.563 61.661 62.300 -0.126 0.000 0.926 812 V CB 1.997 33.743 31.823 -0.129 0.000 0.992 812 V HN 0.837 nan 8.190 nan 0.000 0.457 813 T N 5.826 120.330 114.554 -0.083 0.000 2.791 813 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 813 T C -0.318 174.301 174.700 -0.135 0.000 0.999 813 T CA -0.328 61.724 62.100 -0.079 0.000 0.952 813 T CB 0.723 69.584 68.868 -0.012 0.000 0.938 813 T HN 0.352 nan 8.240 nan 0.000 0.444 814 L N 3.940 124.996 121.223 -0.279 0.000 2.319 814 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 814 L C 1.141 177.876 176.870 -0.226 0.000 1.099 814 L CA -0.162 54.433 54.840 -0.408 0.000 0.828 814 L CB 0.825 42.366 42.059 -0.863 0.000 1.150 814 L HN 0.671 nan 8.230 nan 0.000 0.442 815 K N 1.268 121.617 120.400 -0.085 0.000 2.362 815 K HA 0.258 4.578 4.320 -0.000 0.000 0.203 815 K C -0.074 176.483 176.600 -0.073 0.000 1.198 815 K CA -0.034 56.186 56.287 -0.111 0.000 0.908 815 K CB 0.705 33.245 32.500 0.066 0.000 1.236 815 K HN 0.431 nan 8.250 nan 0.000 0.487 816 E N 1.179 121.439 120.200 0.100 0.000 2.393 816 E HA 0.254 4.604 4.350 -0.000 0.000 0.273 816 E C -1.313 175.374 176.600 0.144 0.000 0.918 816 E CA -0.614 55.835 56.400 0.081 0.000 0.773 816 E CB 1.972 31.695 29.700 0.037 0.000 1.275 816 E HN -0.007 nan 8.360 nan 0.000 0.451 817 K N 0.746 121.136 120.400 -0.017 0.000 2.447 817 K HA 0.461 4.781 4.320 -0.000 0.000 0.281 817 K C 0.317 176.870 176.600 -0.078 0.000 1.031 817 K CA 0.331 56.518 56.287 -0.168 0.000 1.019 817 K CB 0.385 32.765 32.500 -0.199 0.000 0.918 817 K HN 0.685 nan 8.250 nan 0.000 0.476 818 G N 0.666 109.418 108.800 -0.080 0.000 2.315 818 G HA2 0.134 4.094 3.960 -0.000 0.000 0.294 818 G HA3 0.134 4.094 3.960 -0.000 0.000 0.294 818 G C -1.578 173.360 174.900 0.064 0.000 1.300 818 G CA -0.728 44.371 45.100 -0.002 0.000 0.843 818 G HN 0.394 nan 8.290 nan 0.000 0.527 819 T N -1.033 113.555 114.554 0.057 0.000 2.841 819 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 819 T C -0.352 174.387 174.700 0.066 0.000 1.000 819 T CA 0.544 62.687 62.100 0.072 0.000 0.977 819 T CB 1.816 70.698 68.868 0.024 0.000 0.979 819 T HN 1.230 nan 8.240 nan 0.000 0.446 820 T N 1.605 116.204 114.554 0.075 0.000 2.671 820 T HA 0.764 5.114 4.350 -0.000 0.000 0.300 820 T C -1.298 173.425 174.700 0.039 0.000 1.238 820 T CA -0.321 61.813 62.100 0.057 0.000 1.020 820 T CB 1.465 70.379 68.868 0.076 0.000 1.503 820 T HN 0.912 nan 8.240 nan 0.000 0.497 821 T N 0.738 115.319 114.554 0.045 0.000 2.876 821 T HA 0.746 5.096 4.350 -0.000 0.000 0.289 821 T C -1.013 173.750 174.700 0.105 0.000 1.014 821 T CA -0.835 61.293 62.100 0.046 0.000 0.986 821 T CB 1.033 69.915 68.868 0.022 0.000 1.021 821 T HN 0.422 nan 8.240 nan 0.000 0.458 822 I N 2.498 123.173 120.570 0.175 0.000 2.354 822 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 822 I C 0.131 176.388 176.117 0.233 0.000 0.989 822 I CA -0.603 60.840 61.300 0.237 0.000 1.188 822 I CB 1.341 39.531 38.000 0.317 0.000 1.342 822 I HN 0.760 nan 8.210 nan 0.000 0.457 823 S N 4.732 120.538 115.700 0.177 0.000 2.532 823 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 823 S C -0.605 173.954 174.600 -0.069 0.000 1.083 823 S CA -0.598 57.636 58.200 0.057 0.000 1.025 823 S CB 2.917 66.127 63.200 0.016 0.000 1.056 823 S HN 0.431 nan 8.310 nan 0.000 0.494 824 V N 4.492 124.204 119.914 -0.336 0.000 2.735 824 V HA 0.753 4.872 4.120 -0.000 0.000 0.310 824 V C -1.231 174.596 176.094 -0.444 0.000 1.061 824 V CA -0.944 60.901 62.300 -0.759 0.000 0.913 824 V CB 1.375 32.211 31.823 -1.645 0.000 1.005 824 V HN 0.845 nan 8.190 nan 0.000 0.428 825 I N 3.572 123.934 120.570 -0.348 0.000 2.608 825 I HA 0.846 5.016 4.170 -0.000 0.000 0.295 825 I C -0.281 175.773 176.117 -0.104 0.000 1.049 825 I CA -0.481 60.710 61.300 -0.181 0.000 1.063 825 I CB 2.395 40.328 38.000 -0.113 0.000 1.248 825 I HN 0.623 nan 8.210 nan 0.000 0.424 826 S N 2.181 117.849 115.700 -0.052 0.000 2.593 826 S HA 0.320 4.790 4.470 -0.000 0.000 0.297 826 S C 0.859 175.398 174.600 -0.103 0.000 1.112 826 S CA -0.105 58.085 58.200 -0.017 0.000 1.043 826 S CB 1.657 64.867 63.200 0.017 0.000 1.054 826 S HN 0.851 nan 8.310 nan 0.000 0.516 827 S N -0.078 115.535 115.700 -0.145 0.000 2.595 827 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 827 S C 0.910 175.414 174.600 -0.162 0.000 0.974 827 S CA 0.679 58.796 58.200 -0.138 0.000 0.942 827 S CB -0.702 62.419 63.200 -0.132 0.000 0.766 827 S HN 0.877 nan 8.310 nan 0.000 0.536 828 D N 0.692 120.949 120.400 -0.238 0.000 2.328 828 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 828 D C 0.234 176.479 176.300 -0.092 0.000 1.066 828 D CA -0.129 53.738 54.000 -0.222 0.000 0.861 828 D CB -0.894 39.597 40.800 -0.515 0.000 0.912 828 D HN 0.429 nan 8.370 nan 0.000 0.521 829 N N 0.469 119.118 118.700 -0.086 0.000 2.792 829 N HA -0.172 4.568 4.740 -0.000 0.000 0.258 829 N C -1.430 174.058 175.510 -0.037 0.000 1.118 829 N CA 0.435 53.454 53.050 -0.052 0.000 0.672 829 N CB -1.197 37.269 38.487 -0.036 0.000 0.913 829 N HN 0.423 nan 8.380 nan 0.000 0.562 830 Q N 0.138 119.910 119.800 -0.048 0.000 2.495 830 Q HA 0.684 5.024 4.340 -0.000 0.000 0.287 830 Q C -1.042 174.922 176.000 -0.061 0.000 1.078 830 Q CA -0.852 54.928 55.803 -0.037 0.000 0.793 830 Q CB 2.191 30.916 28.738 -0.022 0.000 1.459 830 Q HN 0.341 nan 8.270 nan 0.000 0.422 831 T N 0.552 115.071 114.554 -0.059 0.000 2.952 831 T HA 0.736 5.086 4.350 -0.000 0.000 0.305 831 T C -1.527 173.126 174.700 -0.078 0.000 1.064 831 T CA -0.597 61.454 62.100 -0.082 0.000 1.008 831 T CB 1.564 70.398 68.868 -0.057 0.000 1.078 831 T HN 0.633 nan 8.240 nan 0.000 0.459 832 A N 2.251 125.001 122.820 -0.116 0.000 2.414 832 A HA 0.959 5.279 4.320 -0.000 0.000 0.306 832 A C -0.125 177.425 177.584 -0.056 0.000 1.054 832 A CA -0.892 51.095 52.037 -0.084 0.000 0.724 832 A CB 1.481 20.410 19.000 -0.119 0.000 1.267 832 A HN 0.921 nan 8.150 nan 0.000 0.418 833 T N -1.264 113.297 114.554 0.011 0.000 2.909 833 T HA 0.635 4.984 4.350 -0.000 0.000 0.299 833 T C -1.164 173.620 174.700 0.139 0.000 1.073 833 T CA -0.464 61.675 62.100 0.065 0.000 0.999 833 T CB 1.316 70.204 68.868 0.035 0.000 1.098 833 T HN 1.075 nan 8.240 nan 0.000 0.477 834 Y N 2.114 122.449 120.300 0.059 0.000 2.376 834 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 834 Y C -0.026 175.913 175.900 0.066 0.000 0.965 834 Y CA -0.623 57.516 58.100 0.065 0.000 1.078 834 Y CB 1.903 40.416 38.460 0.089 0.000 1.193 834 Y HN 1.042 nan 8.280 nan 0.000 0.452 835 T N 5.247 119.391 114.554 -0.683 0.000 2.767 835 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 835 T C -0.320 173.963 174.700 -0.696 0.000 0.963 835 T CA -0.596 61.214 62.100 -0.483 0.000 1.019 835 T CB 0.498 69.209 68.868 -0.261 0.000 0.923 835 T HN 0.595 nan 8.240 nan 0.000 0.468 836 I N 3.455 123.879 120.570 -0.242 0.000 2.337 836 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 836 I C 1.057 177.227 176.117 0.089 0.000 1.046 836 I CA -0.677 60.638 61.300 0.026 0.000 1.324 836 I CB 0.662 38.787 38.000 0.209 0.000 1.409 836 I HN 0.884 nan 8.210 nan 0.000 0.494 837 A N 5.112 127.998 122.820 0.111 0.000 2.351 837 A HA 0.368 4.688 4.320 -0.000 0.000 0.257 837 A C 0.392 178.040 177.584 0.107 0.000 1.087 837 A CA -0.266 51.819 52.037 0.081 0.000 0.798 837 A CB 0.161 19.195 19.000 0.057 0.000 1.033 837 A HN 0.668 nan 8.150 nan 0.000 0.488 838 T N 4.411 118.960 114.554 -0.008 0.000 2.853 838 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 838 T C -1.966 172.579 174.700 -0.258 0.000 0.978 838 T CA -0.132 61.888 62.100 -0.133 0.000 1.152 838 T CB 0.097 68.900 68.868 -0.110 0.000 0.914 838 T HN 0.605 nan 8.240 nan 0.000 0.539 839 P HA 0.255 nan 4.420 nan 0.000 0.276 839 P C 0.185 177.236 177.300 -0.416 0.000 1.244 839 P CA -0.517 62.157 63.100 -0.710 0.000 0.801 839 P CB 1.094 31.753 31.700 -1.735 0.000 1.006 840 N N -0.611 117.925 118.700 -0.273 0.000 2.250 840 N HA -0.006 4.733 4.740 -0.000 0.000 0.181 840 N C 0.060 175.471 175.510 -0.164 0.000 1.017 840 N CA 0.757 53.707 53.050 -0.166 0.000 0.866 840 N CB 0.123 38.554 38.487 -0.094 0.000 0.985 840 N HN 0.335 nan 8.380 nan 0.000 0.429 841 S N -0.242 115.345 115.700 -0.189 0.000 2.564 841 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 841 S C -1.700 172.810 174.600 -0.150 0.000 1.124 841 S CA -0.740 57.380 58.200 -0.133 0.000 0.869 841 S CB 2.504 65.670 63.200 -0.056 0.000 1.105 841 S HN 0.052 nan 8.310 nan 0.000 0.472 842 L N 3.051 124.213 121.223 -0.101 0.000 2.356 842 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 842 L C -1.604 175.246 176.870 -0.033 0.000 0.996 842 L CA -0.519 54.284 54.840 -0.062 0.000 0.822 842 L CB 1.092 43.106 42.059 -0.075 0.000 1.256 842 L HN 0.531 nan 8.230 nan 0.000 0.413 843 I N 6.478 127.028 120.570 -0.033 0.000 2.312 843 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 843 I C -0.404 175.691 176.117 -0.037 0.000 1.008 843 I CA -0.529 60.753 61.300 -0.030 0.000 1.226 843 I CB 1.370 39.352 38.000 -0.030 0.000 1.371 843 I HN 0.257 nan 8.210 nan 0.000 0.468 844 V N 9.045 128.956 119.914 -0.005 0.000 2.289 844 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 844 V C -2.349 173.780 176.094 0.057 0.000 1.026 844 V CA -1.549 60.769 62.300 0.031 0.000 0.807 844 V CB 1.421 33.275 31.823 0.052 0.000 1.044 844 V HN 0.554 nan 8.190 nan 0.000 0.443 845 P HA 0.269 nan 4.420 nan 0.000 0.281 845 P C -0.484 176.930 177.300 0.190 0.000 1.252 845 P CA -0.255 62.930 63.100 0.142 0.000 0.778 845 P CB 0.541 32.324 31.700 0.138 0.000 0.895 846 N N 4.127 122.896 118.700 0.115 0.000 2.589 846 N HA 0.135 4.875 4.740 -0.000 0.000 0.232 846 N C 0.475 176.078 175.510 0.155 0.000 1.015 846 N CA -0.324 52.803 53.050 0.127 0.000 0.931 846 N CB 0.815 39.324 38.487 0.036 0.000 1.150 846 N HN 0.262 nan 8.380 nan 0.000 0.512 847 M N 0.153 119.803 119.600 0.083 0.000 2.618 847 M HA -0.020 4.460 4.480 -0.000 0.000 0.240 847 M C 1.870 178.221 176.300 0.085 0.000 1.123 847 M CA 0.433 55.688 55.300 -0.076 0.000 1.060 847 M CB -1.122 31.395 32.600 -0.138 0.000 1.535 847 M HN 0.328 nan 8.290 nan 0.000 0.507 848 S N 1.176 116.961 115.700 0.141 0.000 2.453 848 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 848 S C 0.635 175.344 174.600 0.182 0.000 1.005 848 S CA 0.236 58.515 58.200 0.132 0.000 0.949 848 S CB -0.241 63.022 63.200 0.105 0.000 0.774 848 S HN 0.644 nan 8.310 nan 0.000 0.510 849 K N -0.421 120.139 120.400 0.267 0.000 2.622 849 K HA 0.410 4.730 4.320 -0.000 0.000 0.273 849 K C -1.587 175.055 176.600 0.070 0.000 0.957 849 K CA -0.991 55.401 56.287 0.175 0.000 0.861 849 K CB 1.007 33.565 32.500 0.097 0.000 1.405 849 K HN -0.062 nan 8.250 nan 0.000 0.406 850 R N 1.013 121.392 120.500 -0.201 0.000 2.490 850 R HA 0.496 4.836 4.340 -0.000 0.000 0.278 850 R C 0.101 176.362 176.300 -0.065 0.000 1.069 850 R CA -0.594 55.268 56.100 -0.396 0.000 1.080 850 R CB 1.317 31.313 30.300 -0.507 0.000 1.030 850 R HN 0.573 nan 8.270 nan 0.000 0.491 851 V N -2.157 117.803 119.914 0.076 0.000 3.160 851 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 851 V C 0.249 176.547 176.094 0.340 0.000 1.181 851 V CA -1.119 61.280 62.300 0.164 0.000 1.047 851 V CB 1.660 33.561 31.823 0.129 0.000 1.068 851 V HN 0.927 nan 8.190 nan 0.000 0.441 852 T N -1.066 113.592 114.554 0.173 0.000 2.766 852 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 852 T C 0.764 175.304 174.700 -0.267 0.000 1.024 852 T CA 0.884 63.044 62.100 0.100 0.000 1.018 852 T CB 0.378 69.250 68.868 0.007 0.000 1.002 852 T HN 1.019 nan 8.240 nan 0.000 0.532 853 Y N 1.785 121.508 120.300 -0.963 0.000 2.128 853 Y HA -0.164 4.385 4.550 -0.002 0.000 0.284 853 Y C 2.376 177.907 175.900 -0.616 0.000 1.154 853 Y CA 2.098 59.346 58.100 -1.419 0.000 1.149 853 Y CB -0.555 37.107 38.460 -1.329 0.000 0.976 853 Y HN 0.628 nan 8.280 nan 0.000 0.505 854 N N 0.540 119.102 118.700 -0.230 0.000 2.166 854 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 854 N C 1.297 176.690 175.510 -0.195 0.000 1.019 854 N CA 1.627 54.580 53.050 -0.161 0.000 0.856 854 N CB -0.477 37.985 38.487 -0.042 0.000 0.993 854 N HN 0.484 nan 8.380 nan 0.000 0.426 855 D N 0.627 120.933 120.400 -0.157 0.000 2.178 855 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 855 D C 1.755 177.980 176.300 -0.124 0.000 0.974 855 D CA 0.630 54.574 54.000 -0.094 0.000 0.841 855 D CB -0.109 40.674 40.800 -0.030 0.000 0.953 855 D HN 0.219 nan 8.370 nan 0.000 0.478 856 A N 0.426 123.113 122.820 -0.221 0.000 1.898 856 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 856 A C 2.496 179.929 177.584 -0.252 0.000 1.181 856 A CA 0.876 52.796 52.037 -0.196 0.000 0.620 856 A CB -0.649 18.223 19.000 -0.214 0.000 0.819 856 A HN 0.121 nan 8.150 nan 0.000 0.442 857 V N 1.238 120.920 119.914 -0.386 0.000 2.287 857 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 857 V C 2.320 178.326 176.094 -0.146 0.000 1.053 857 V CA 2.240 64.360 62.300 -0.301 0.000 1.027 857 V CB -0.935 30.692 31.823 -0.328 0.000 0.646 857 V HN 0.566 nan 8.190 nan 0.000 0.447 858 N N -0.091 118.541 118.700 -0.112 0.000 2.142 858 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 858 N C 1.913 177.421 175.510 -0.004 0.000 1.023 858 N CA 1.905 54.930 53.050 -0.042 0.000 0.852 858 N CB -0.666 37.805 38.487 -0.026 0.000 0.998 858 N HN 0.450 nan 8.380 nan 0.000 0.424 859 T N 0.821 115.358 114.554 -0.030 0.000 2.720 859 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 859 T C 2.210 176.881 174.700 -0.048 0.000 1.037 859 T CA 0.964 63.053 62.100 -0.020 0.000 1.144 859 T CB -0.399 68.398 68.868 -0.118 0.000 0.864 859 T HN 0.328 nan 8.240 nan 0.000 0.444 860 C N 1.062 120.305 119.300 -0.096 0.000 2.440 860 C HA 0.034 4.493 4.460 -0.000 0.000 0.278 860 C C 2.723 177.747 174.990 0.056 0.000 1.295 860 C CA 0.329 59.311 59.018 -0.060 0.000 1.738 860 C CB -0.752 26.943 27.740 -0.076 0.000 1.987 860 C HN 0.589 nan 8.230 nan 0.000 0.492 861 K N 1.097 121.519 120.400 0.037 0.000 2.057 861 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 861 K C 1.684 178.342 176.600 0.097 0.000 1.049 861 K CA 1.436 57.753 56.287 0.050 0.000 0.931 861 K CB -0.184 32.328 32.500 0.019 0.000 0.714 861 K HN 0.446 nan 8.250 nan 0.000 0.440 862 N N 0.021 118.810 118.700 0.148 0.000 2.309 862 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 862 N C 1.054 176.687 175.510 0.205 0.000 1.018 862 N CA 0.907 54.057 53.050 0.166 0.000 0.876 862 N CB -0.083 38.521 38.487 0.194 0.000 0.972 862 N HN 0.152 nan 8.380 nan 0.000 0.434 863 F N 0.381 120.332 119.950 0.002 0.000 2.797 863 F HA 0.235 4.761 4.527 -0.002 0.000 0.302 863 F C 1.711 177.508 175.800 -0.006 0.000 1.130 863 F CA -0.076 57.925 58.000 0.003 0.000 1.387 863 F CB -0.420 38.586 39.000 0.009 0.000 1.107 863 F HN 0.052 nan 8.300 nan 0.000 0.577 864 G N 0.243 109.130 108.800 0.146 0.000 2.160 864 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.251 864 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.251 864 G C 0.653 175.593 174.900 0.067 0.000 1.008 864 G CA 0.077 45.220 45.100 0.073 0.000 0.724 864 G HN 0.786 nan 8.290 nan 0.000 0.514 865 G N -1.211 107.642 108.800 0.088 0.000 3.209 865 G HA2 0.796 4.756 3.960 -0.000 0.000 0.236 865 G HA3 0.796 4.756 3.960 -0.000 0.000 0.236 865 G C -0.444 174.470 174.900 0.023 0.000 1.329 865 G CA -0.499 44.631 45.100 0.049 0.000 1.015 865 G HN 0.460 nan 8.290 nan 0.000 0.571 866 K N -1.014 119.390 120.400 0.006 0.000 2.495 866 K HA 0.484 4.804 4.320 -0.000 0.000 0.268 866 K C -0.859 175.732 176.600 -0.015 0.000 1.008 866 K CA -0.800 55.483 56.287 -0.007 0.000 0.882 866 K CB 2.441 34.941 32.500 -0.001 0.000 1.443 866 K HN 0.225 nan 8.250 nan 0.000 0.447 867 L N 2.072 123.281 121.223 -0.024 0.000 2.464 867 L HA 0.241 4.581 4.340 -0.000 0.000 0.264 867 L C -2.099 174.787 176.870 0.027 0.000 1.199 867 L CA -1.760 53.074 54.840 -0.010 0.000 0.818 867 L CB 0.357 42.394 42.059 -0.036 0.000 1.102 867 L HN 0.265 nan 8.230 nan 0.000 0.473 868 P HA -0.024 nan 4.420 nan 0.000 0.266 868 P C 0.201 177.536 177.300 0.059 0.000 1.195 868 P CA 0.005 63.136 63.100 0.051 0.000 0.768 868 P CB 0.702 32.443 31.700 0.068 0.000 0.838 869 S N 1.112 116.836 115.700 0.039 0.000 2.453 869 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 869 S C 0.614 175.244 174.600 0.051 0.000 1.005 869 S CA 0.850 59.075 58.200 0.043 0.000 0.949 869 S CB -0.581 62.634 63.200 0.025 0.000 0.774 869 S HN 0.613 nan 8.310 nan 0.000 0.510 870 S N -0.994 114.731 115.700 0.042 0.000 2.643 870 S HA 0.362 4.832 4.470 -0.000 0.000 0.266 870 S C -0.036 174.573 174.600 0.014 0.000 1.130 870 S CA -0.888 57.336 58.200 0.040 0.000 0.817 870 S CB 0.726 63.938 63.200 0.019 0.000 1.107 870 S HN 0.068 nan 8.310 nan 0.000 0.471 871 Q N 0.764 120.574 119.800 0.017 0.000 2.170 871 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 871 Q C 1.968 177.844 176.000 -0.208 0.000 0.976 871 Q CA 1.437 57.220 55.803 -0.034 0.000 0.858 871 Q CB -0.260 28.524 28.738 0.077 0.000 0.907 871 Q HN 0.669 nan 8.270 nan 0.000 0.433 872 N N 1.247 119.882 118.700 -0.109 0.000 2.104 872 N HA -0.259 4.480 4.740 -0.000 0.000 0.190 872 N C 1.653 177.082 175.510 -0.134 0.000 1.024 872 N CA 1.535 54.517 53.050 -0.114 0.000 0.853 872 N CB 0.044 38.503 38.487 -0.047 0.000 1.008 872 N HN 0.335 nan 8.380 nan 0.000 0.424 873 E N 0.245 120.389 120.200 -0.094 0.000 2.118 873 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 873 E C 2.188 178.730 176.600 -0.097 0.000 0.992 873 E CA 0.845 57.206 56.400 -0.065 0.000 0.804 873 E CB -0.006 29.679 29.700 -0.025 0.000 0.741 873 E HN 0.405 nan 8.360 nan 0.000 0.458 874 L N 0.345 121.452 121.223 -0.192 0.000 2.270 874 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 874 L C 2.578 179.191 176.870 -0.430 0.000 1.104 874 L CA 0.789 55.497 54.840 -0.219 0.000 0.804 874 L CB -0.332 41.648 42.059 -0.132 0.000 0.937 874 L HN 0.261 nan 8.230 nan 0.000 0.450 875 E N 0.665 120.419 120.200 -0.742 0.000 2.110 875 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 875 E C 1.756 178.327 176.600 -0.048 0.000 0.988 875 E CA 1.081 57.162 56.400 -0.532 0.000 0.804 875 E CB 0.164 29.636 29.700 -0.381 0.000 0.745 875 E HN 0.443 nan 8.360 nan 0.000 0.458 876 N N 0.168 118.839 118.700 -0.047 0.000 2.309 876 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 876 N C 1.845 177.420 175.510 0.107 0.000 1.018 876 N CA 0.881 53.954 53.050 0.037 0.000 0.876 876 N CB 0.068 38.565 38.487 0.016 0.000 0.972 876 N HN 0.092 nan 8.380 nan 0.000 0.434 877 V N 0.802 120.797 119.914 0.135 0.000 2.307 877 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 877 V C 1.998 178.292 176.094 0.335 0.000 1.045 877 V CA 1.240 63.692 62.300 0.254 0.000 1.024 877 V CB -0.678 31.266 31.823 0.201 0.000 0.651 877 V HN 0.151 nan 8.190 nan 0.000 0.449 878 F N 1.195 121.261 119.950 0.194 0.000 2.171 878 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 878 F C 2.485 178.382 175.800 0.162 0.000 1.090 878 F CA 2.216 60.355 58.000 0.231 0.000 1.293 878 F CB -0.221 38.964 39.000 0.308 0.000 1.013 878 F HN -0.003 nan 8.300 nan 0.000 0.486 879 K N 0.225 120.773 120.400 0.247 0.000 2.063 879 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 879 K C 2.115 178.680 176.600 -0.059 0.000 1.048 879 K CA 1.456 57.806 56.287 0.104 0.000 0.928 879 K CB -0.387 32.173 32.500 0.100 0.000 0.713 879 K HN 0.350 nan 8.250 nan 0.000 0.442 880 A N -0.352 122.417 122.820 -0.084 0.000 1.903 880 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 880 A C 1.429 178.677 177.584 -0.559 0.000 1.185 880 A CA 0.869 52.708 52.037 -0.329 0.000 0.628 880 A CB -0.559 18.223 19.000 -0.363 0.000 0.830 880 A HN 0.535 nan 8.150 nan 0.000 0.446 881 W N -0.968 120.288 121.300 -0.073 0.000 3.013 881 W HA 0.437 5.097 4.660 0.000 0.000 0.280 881 W C 1.357 177.825 176.519 -0.085 0.000 1.249 881 W CA 0.681 58.002 57.345 -0.039 0.000 1.577 881 W CB 0.003 29.425 29.460 -0.063 0.000 1.057 881 W HN 0.626 nan 8.180 nan 0.000 0.613 882 G N 1.258 109.877 108.800 -0.301 0.000 2.741 882 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.222 882 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.222 882 G C 0.075 174.682 174.900 -0.489 0.000 1.364 882 G CA -0.770 43.875 45.100 -0.758 0.000 0.866 882 G HN 0.618 nan 8.290 nan 0.000 0.555 883 A N -0.053 122.627 122.820 -0.233 0.000 2.573 883 A HA 0.590 4.910 4.320 -0.000 0.000 0.250 883 A C 1.929 179.620 177.584 0.180 0.000 1.049 883 A CA 1.369 53.534 52.037 0.213 0.000 0.767 883 A CB -0.118 19.006 19.000 0.206 0.000 0.965 883 A HN 2.535 nan 8.150 nan 0.000 0.514 884 A N 3.067 126.010 122.820 0.206 0.000 1.978 884 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 884 A C 1.659 179.389 177.584 0.244 0.000 1.170 884 A CA 1.710 53.853 52.037 0.175 0.000 0.636 884 A CB -0.904 17.984 19.000 -0.186 0.000 0.810 884 A HN 1.094 nan 8.150 nan 0.000 0.448 885 N N -1.702 117.084 118.700 0.143 0.000 2.567 885 N HA -0.039 4.701 4.740 -0.000 0.000 0.195 885 N C 0.964 176.504 175.510 0.051 0.000 1.242 885 N CA 0.156 53.290 53.050 0.140 0.000 0.884 885 N CB 0.108 38.645 38.487 0.084 0.000 1.007 885 N HN 0.141 nan 8.380 nan 0.000 0.450 886 K N 0.164 120.523 120.400 -0.069 0.000 2.400 886 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 886 K C -0.485 175.868 176.600 -0.412 0.000 1.033 886 K CA 0.253 56.370 56.287 -0.284 0.000 1.021 886 K CB 0.058 32.289 32.500 -0.448 0.000 0.808 886 K HN 0.331 nan 8.250 nan 0.000 0.505 887 Y N 0.980 121.368 120.300 0.146 0.000 2.323 887 Y HA 0.039 4.589 4.550 0.000 0.000 0.331 887 Y C 1.657 177.651 175.900 0.157 0.000 1.092 887 Y CA -0.650 57.551 58.100 0.167 0.000 1.150 887 Y CB 1.343 39.949 38.460 0.243 0.000 1.200 887 Y HN -0.044 nan 8.280 nan 0.000 0.472 888 E N 2.175 122.494 120.200 0.199 0.000 2.113 888 E HA -0.356 3.994 4.350 -0.000 0.000 0.210 888 E C 1.736 178.377 176.600 0.068 0.000 1.040 888 E CA 2.168 58.626 56.400 0.097 0.000 0.847 888 E CB -0.551 29.187 29.700 0.062 0.000 0.755 888 E HN 0.769 nan 8.360 nan 0.000 0.459 889 Y N -0.844 119.409 120.300 -0.078 0.000 2.207 889 Y HA -0.227 4.323 4.550 -0.001 0.000 0.287 889 Y C 1.117 176.795 175.900 -0.369 0.000 1.156 889 Y CA 1.952 59.857 58.100 -0.324 0.000 1.182 889 Y CB -0.121 38.010 38.460 -0.548 0.000 0.979 889 Y HN 0.180 nan 8.280 nan 0.000 0.521 890 Y N 0.143 120.510 120.300 0.112 0.000 2.555 890 Y HA 0.161 4.711 4.550 -0.001 0.000 0.259 890 Y C 1.819 177.709 175.900 -0.016 0.000 1.179 890 Y CA -0.183 57.923 58.100 0.009 0.000 1.230 890 Y CB -0.303 38.230 38.460 0.122 0.000 1.146 890 Y HN 0.080 nan 8.280 nan 0.000 0.526 891 K N 0.091 120.543 120.400 0.087 0.000 2.211 891 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 891 K C 1.701 178.307 176.600 0.010 0.000 1.047 891 K CA 1.854 58.167 56.287 0.044 0.000 0.935 891 K CB -0.417 32.089 32.500 0.010 0.000 0.728 891 K HN 0.277 nan 8.250 nan 0.000 0.452 892 S N -0.142 115.545 115.700 -0.022 0.000 2.561 892 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 892 S C 0.390 174.982 174.600 -0.014 0.000 0.977 892 S CA -0.425 57.757 58.200 -0.030 0.000 0.926 892 S CB 0.057 63.220 63.200 -0.061 0.000 0.769 892 S HN 0.177 nan 8.310 nan 0.000 0.533 893 S N 1.836 117.537 115.700 0.002 0.000 2.480 893 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 893 S C 0.227 174.833 174.600 0.010 0.000 1.180 893 S CA -0.612 57.585 58.200 -0.005 0.000 1.075 893 S CB 1.563 64.744 63.200 -0.032 0.000 0.996 893 S HN 0.326 nan 8.310 nan 0.000 0.487 894 Q N 1.133 120.940 119.800 0.010 0.000 2.384 894 Q HA 0.212 4.552 4.340 -0.000 0.000 0.207 894 Q C 0.546 176.551 176.000 0.009 0.000 0.904 894 Q CA 0.367 56.177 55.803 0.012 0.000 0.933 894 Q CB 0.857 29.601 28.738 0.011 0.000 1.077 894 Q HN 0.613 nan 8.270 nan 0.000 0.522 895 T N -0.665 113.897 114.554 0.012 0.000 3.105 895 T HA 0.542 4.892 4.350 -0.000 0.000 0.321 895 T C -1.299 173.405 174.700 0.007 0.000 1.135 895 T CA -0.542 61.568 62.100 0.016 0.000 1.053 895 T CB 0.552 69.446 68.868 0.043 0.000 1.133 895 T HN 0.091 nan 8.240 nan 0.000 0.463 896 I N 5.906 126.464 120.570 -0.020 0.000 2.998 896 I HA 0.381 4.551 4.170 -0.000 0.000 0.338 896 I C 0.444 176.590 176.117 0.049 0.000 1.413 896 I CA -0.532 60.734 61.300 -0.056 0.000 0.880 896 I CB 0.514 38.446 38.000 -0.114 0.000 2.051 896 I HN 0.600 nan 8.210 nan 0.000 0.561 897 I N 2.237 122.871 120.570 0.108 0.000 2.662 897 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 897 I C -0.091 176.036 176.117 0.017 0.000 1.161 897 I CA 0.961 62.261 61.300 -0.001 0.000 1.415 897 I CB 0.426 38.377 38.000 -0.082 0.000 1.385 897 I HN 0.268 nan 8.210 nan 0.000 0.552 898 S N 5.978 121.673 115.700 -0.008 0.000 2.526 898 S HA 0.410 4.880 4.470 -0.000 0.000 0.293 898 S C -1.192 173.432 174.600 0.040 0.000 1.092 898 S CA -0.567 57.646 58.200 0.022 0.000 0.980 898 S CB 1.030 64.304 63.200 0.123 0.000 1.048 898 S HN 0.616 nan 8.310 nan 0.000 0.483 899 W N 2.092 123.451 121.300 0.099 0.000 2.158 899 W HA 0.431 5.094 4.660 0.004 0.000 0.339 899 W C 0.410 176.998 176.519 0.116 0.000 1.294 899 W CA -0.436 56.980 57.345 0.119 0.000 1.231 899 W CB 0.433 29.949 29.460 0.093 0.000 1.143 899 W HN 0.504 nan 8.180 nan 0.000 0.571 900 V N 0.622 120.802 119.914 0.443 0.000 2.914 900 V HA 0.420 4.540 4.120 -0.000 0.000 0.314 900 V C -0.294 176.002 176.094 0.336 0.000 1.084 900 V CA -1.644 60.828 62.300 0.286 0.000 0.963 900 V CB 1.469 33.412 31.823 0.200 0.000 1.025 900 V HN 0.528 nan 8.190 nan 0.000 0.432 901 Q N 2.330 122.272 119.800 0.237 0.000 2.310 901 Q HA 0.049 4.389 4.340 -0.000 0.000 0.315 901 Q C 0.108 176.235 176.000 0.211 0.000 1.081 901 Q CA 1.097 57.051 55.803 0.252 0.000 0.981 901 Q CB 0.210 29.030 28.738 0.136 0.000 1.184 901 Q HN 0.852 nan 8.270 nan 0.000 0.389 902 Q N 1.825 121.729 119.800 0.173 0.000 2.364 902 Q HA 0.170 4.510 4.340 -0.000 0.000 0.267 902 Q C 0.040 176.043 176.000 0.004 0.000 0.999 902 Q CA 0.341 56.125 55.803 -0.032 0.000 0.886 902 Q CB 0.655 29.238 28.738 -0.258 0.000 1.243 902 Q HN 0.819 nan 8.270 nan 0.000 0.415 903 T N -1.731 112.818 114.554 -0.007 0.000 2.824 903 T HA 0.403 4.753 4.350 -0.000 0.000 0.277 903 T C 1.148 175.837 174.700 -0.019 0.000 0.975 903 T CA -0.267 61.834 62.100 0.000 0.000 0.966 903 T CB 0.996 69.867 68.868 0.005 0.000 1.054 903 T HN 0.626 nan 8.240 nan 0.000 0.533 904 A N 0.150 122.964 122.820 -0.011 0.000 1.908 904 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 904 A C 2.374 179.943 177.584 -0.026 0.000 1.181 904 A CA 2.031 54.058 52.037 -0.017 0.000 0.627 904 A CB -1.250 17.745 19.000 -0.010 0.000 0.818 904 A HN 0.834 nan 8.150 nan 0.000 0.445 905 Q N 0.201 119.989 119.800 -0.021 0.000 2.119 905 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 905 Q C 1.349 177.328 176.000 -0.035 0.000 0.972 905 Q CA 1.946 57.736 55.803 -0.022 0.000 0.847 905 Q CB -0.328 28.403 28.738 -0.013 0.000 0.903 905 Q HN 0.640 nan 8.270 nan 0.000 0.433 906 D N -0.243 120.131 120.400 -0.045 0.000 2.117 906 D HA -0.130 4.509 4.640 -0.000 0.000 0.197 906 D C 1.607 177.840 176.300 -0.112 0.000 0.987 906 D CA 1.495 55.453 54.000 -0.071 0.000 0.829 906 D CB -0.316 40.433 40.800 -0.085 0.000 0.961 906 D HN 0.390 nan 8.370 nan 0.000 0.460 907 A N 1.067 123.816 122.820 -0.118 0.000 1.902 907 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 907 A C 2.105 179.637 177.584 -0.087 0.000 1.181 907 A CA 1.768 53.728 52.037 -0.129 0.000 0.623 907 A CB -0.507 18.437 19.000 -0.094 0.000 0.818 907 A HN 0.151 nan 8.150 nan 0.000 0.443 908 K N -0.379 119.985 120.400 -0.060 0.000 2.147 908 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 908 K C 1.440 178.015 176.600 -0.042 0.000 1.049 908 K CA 1.545 57.806 56.287 -0.043 0.000 0.936 908 K CB -0.076 32.406 32.500 -0.030 0.000 0.722 908 K HN 0.444 nan 8.250 nan 0.000 0.446 909 S N -0.923 114.749 115.700 -0.047 0.000 2.540 909 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 909 S C 0.559 175.131 174.600 -0.046 0.000 0.977 909 S CA 0.352 58.529 58.200 -0.038 0.000 0.918 909 S CB 1.166 64.350 63.200 -0.028 0.000 0.806 909 S HN 0.582 nan 8.310 nan 0.000 0.496 910 G N 1.833 110.588 108.800 -0.074 0.000 2.198 910 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 910 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 910 G C 0.063 174.913 174.900 -0.083 0.000 1.042 910 G CA 0.395 45.442 45.100 -0.088 0.000 0.791 910 G HN 1.036 nan 8.290 nan 0.000 0.502 911 V N -4.300 115.557 119.914 -0.095 0.000 3.167 911 V HA 1.078 5.198 4.120 -0.000 0.000 0.310 911 V C 0.082 176.128 176.094 -0.079 0.000 1.207 911 V CA -0.391 61.886 62.300 -0.038 0.000 1.059 911 V CB 1.847 33.675 31.823 0.008 0.000 1.079 911 V HN 2.077 nan 8.190 nan 0.000 0.446 912 A N 0.380 123.242 122.820 0.071 0.000 2.602 912 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 912 A C -0.466 177.251 177.584 0.223 0.000 1.114 912 A CA -0.384 51.726 52.037 0.120 0.000 0.683 912 A CB 1.400 20.509 19.000 0.183 0.000 1.281 912 A HN 1.163 nan 8.150 nan 0.000 0.416 913 S N -0.361 115.464 115.700 0.210 0.000 2.722 913 S HA 0.883 5.353 4.470 -0.000 0.000 0.292 913 S C 0.099 174.819 174.600 0.201 0.000 1.135 913 S CA 0.195 58.493 58.200 0.163 0.000 1.003 913 S CB 1.473 64.746 63.200 0.121 0.000 1.067 913 S HN 1.423 nan 8.310 nan 0.000 0.546 914 T N -0.724 113.898 114.554 0.113 0.000 2.864 914 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 914 T C -1.690 173.084 174.700 0.123 0.000 1.166 914 T CA -0.639 61.509 62.100 0.081 0.000 1.007 914 T CB 1.331 70.142 68.868 -0.094 0.000 1.219 914 T HN 0.549 nan 8.240 nan 0.000 0.506 915 Y N 0.384 120.677 120.300 -0.011 0.000 2.492 915 Y HA 0.563 5.113 4.550 -0.000 0.000 0.346 915 Y C -1.590 174.292 175.900 -0.030 0.000 0.997 915 Y CA -0.896 57.191 58.100 -0.022 0.000 1.025 915 Y CB 2.159 40.620 38.460 0.002 0.000 1.263 915 Y HN 0.854 nan 8.280 nan 0.000 0.454 916 D N 5.625 125.664 120.400 -0.602 0.000 2.349 916 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 916 D C 0.425 176.540 176.300 -0.310 0.000 1.071 916 D CA -0.079 53.716 54.000 -0.342 0.000 0.832 916 D CB 1.380 41.989 40.800 -0.318 0.000 1.086 916 D HN 0.855 nan 8.370 nan 0.000 0.504 917 L N 2.985 124.210 121.223 0.003 0.000 2.633 917 L HA -0.065 4.275 4.340 -0.000 0.000 0.235 917 L C 1.682 178.670 176.870 0.197 0.000 1.163 917 L CA 0.239 55.184 54.840 0.175 0.000 0.859 917 L CB 0.180 42.304 42.059 0.107 0.000 0.973 917 L HN 0.322 nan 8.230 nan 0.000 0.451 918 V N -1.050 118.896 119.914 0.054 0.000 2.743 918 V HA -0.041 4.079 4.120 -0.000 0.000 0.237 918 V C 1.746 177.864 176.094 0.041 0.000 1.113 918 V CA 0.826 63.187 62.300 0.102 0.000 1.141 918 V CB 0.160 32.004 31.823 0.034 0.000 0.873 918 V HN 0.312 nan 8.190 nan 0.000 0.486 919 K N -0.414 119.910 120.400 -0.126 0.000 2.374 919 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 919 K C 0.774 177.121 176.600 -0.422 0.000 1.023 919 K CA 0.020 56.186 56.287 -0.203 0.000 1.103 919 K CB 0.566 32.975 32.500 -0.153 0.000 0.848 919 K HN 0.440 nan 8.250 nan 0.000 0.528 920 Q N 0.445 119.818 119.800 -0.711 0.000 1.849 920 Q HA -0.385 3.955 4.340 -0.000 0.000 0.327 920 Q C -0.195 175.276 176.000 -0.881 0.000 1.529 920 Q CA 1.646 56.804 55.803 -1.075 0.000 0.932 920 Q CB -1.290 26.978 28.738 -0.784 0.000 2.091 920 Q HN 0.606 nan 8.270 nan 0.000 0.685 921 N N 2.162 120.579 118.700 -0.472 0.000 2.669 921 N HA -0.131 4.609 4.740 -0.000 0.000 0.266 921 N C -2.515 172.847 175.510 -0.246 0.000 1.024 921 N CA 0.172 53.049 53.050 -0.289 0.000 0.766 921 N CB -0.150 38.193 38.487 -0.239 0.000 0.898 921 N HN 0.207 nan 8.380 nan 0.000 0.548 922 P HA 0.095 nan 4.420 nan 0.000 0.271 922 P C -0.196 177.099 177.300 -0.007 0.000 1.226 922 P CA 0.391 63.498 63.100 0.011 0.000 0.765 922 P CB 0.731 32.523 31.700 0.153 0.000 0.835 923 L N 3.553 124.774 121.223 -0.004 0.000 2.323 923 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 923 L C 0.577 177.461 176.870 0.023 0.000 1.012 923 L CA -0.885 53.950 54.840 -0.008 0.000 0.820 923 L CB 1.816 43.851 42.059 -0.042 0.000 1.334 923 L HN 0.355 nan 8.230 nan 0.000 0.427 924 N N 0.093 118.805 118.700 0.020 0.000 2.697 924 N HA 0.325 5.065 4.740 -0.000 0.000 0.272 924 N C -0.748 174.781 175.510 0.032 0.000 1.381 924 N CA -0.820 52.252 53.050 0.037 0.000 0.797 924 N CB 1.471 39.976 38.487 0.031 0.000 1.523 924 N HN 0.648 nan 8.380 nan 0.000 0.518 925 N N -0.592 118.132 118.700 0.039 0.000 2.725 925 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 925 N C -0.854 174.685 175.510 0.048 0.000 1.103 925 N CA 0.272 53.343 53.050 0.034 0.000 0.707 925 N CB -0.833 37.666 38.487 0.019 0.000 1.043 925 N HN 0.398 nan 8.380 nan 0.000 0.553 926 I N 1.055 121.675 120.570 0.084 0.000 2.371 926 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 926 I C 1.099 177.327 176.117 0.185 0.000 1.028 926 I CA -0.171 61.193 61.300 0.108 0.000 1.345 926 I CB 1.003 39.051 38.000 0.080 0.000 1.407 926 I HN 0.106 nan 8.210 nan 0.000 0.501 927 K N 4.757 125.243 120.400 0.143 0.000 2.430 927 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 927 K C 1.015 177.760 176.600 0.243 0.000 1.063 927 K CA 0.060 56.427 56.287 0.135 0.000 1.071 927 K CB 0.733 33.287 32.500 0.090 0.000 0.899 927 K HN 0.783 nan 8.250 nan 0.000 0.473 928 A N 2.994 125.880 122.820 0.109 0.000 2.014 928 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 928 A C 1.761 179.322 177.584 -0.037 0.000 1.163 928 A CA 1.553 53.560 52.037 -0.049 0.000 0.652 928 A CB -0.280 18.549 19.000 -0.286 0.000 0.808 928 A HN 0.813 nan 8.150 nan 0.000 0.449 929 S N -0.226 115.482 115.700 0.014 0.000 2.607 929 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 929 S C 0.297 174.936 174.600 0.065 0.000 0.969 929 S CA -0.026 58.185 58.200 0.018 0.000 0.927 929 S CB -0.233 62.971 63.200 0.008 0.000 0.772 929 S HN 0.628 nan 8.310 nan 0.000 0.533 930 E N 1.553 121.835 120.200 0.136 0.000 2.235 930 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 930 E C -0.721 176.029 176.600 0.249 0.000 0.940 930 E CA -0.706 55.783 56.400 0.149 0.000 0.819 930 E CB 1.541 31.315 29.700 0.122 0.000 1.206 930 E HN 0.340 nan 8.360 nan 0.000 0.409 931 S N 0.596 116.393 115.700 0.163 0.000 4.087 931 S HA 0.139 4.609 4.470 -0.000 0.000 0.213 931 S C 0.097 174.733 174.600 0.059 0.000 1.415 931 S CA -0.416 57.882 58.200 0.165 0.000 0.893 931 S CB -0.798 62.441 63.200 0.066 0.000 1.529 931 S HN 0.447 nan 8.310 nan 0.000 0.457 932 N N 1.143 119.901 118.700 0.097 0.000 2.353 932 N HA 0.355 5.095 4.740 -0.000 0.000 0.185 932 N C 0.377 175.571 175.510 -0.527 0.000 1.098 932 N CA 0.253 53.190 53.050 -0.188 0.000 0.872 932 N CB 0.398 38.801 38.487 -0.140 0.000 0.970 932 N HN 0.703 nan 8.380 nan 0.000 0.467 933 A N -0.250 122.158 122.820 -0.686 0.000 2.602 933 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 933 A C -1.828 175.428 177.584 -0.547 0.000 1.114 933 A CA -0.650 50.869 52.037 -0.863 0.000 0.683 933 A CB 0.561 18.644 19.000 -1.528 0.000 1.281 933 A HN 0.068 nan 8.150 nan 0.000 0.416 934 Y N 0.030 120.209 120.300 -0.202 0.000 2.316 934 Y HA 0.516 5.066 4.550 -0.000 0.000 0.324 934 Y C 0.991 176.943 175.900 0.086 0.000 1.267 934 Y CA 0.386 58.479 58.100 -0.012 0.000 1.311 934 Y CB 1.366 39.823 38.460 -0.005 0.000 1.267 934 Y HN 0.810 nan 8.280 nan 0.000 0.516 935 A N 1.799 124.789 122.820 0.282 0.000 2.279 935 A HA 0.500 4.820 4.320 -0.000 0.000 0.306 935 A C -0.463 177.178 177.584 0.095 0.000 1.300 935 A CA -0.386 51.763 52.037 0.187 0.000 0.925 935 A CB -0.282 18.759 19.000 0.068 0.000 1.152 935 A HN 0.692 nan 8.150 nan 0.000 0.544 936 T N 2.613 117.224 114.554 0.094 0.000 2.772 936 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 936 T C -0.418 174.284 174.700 0.004 0.000 0.994 936 T CA -0.217 61.911 62.100 0.048 0.000 0.951 936 T CB 0.598 69.512 68.868 0.077 0.000 0.933 936 T HN 0.784 nan 8.240 nan 0.000 0.447 937 C N 4.642 123.913 119.300 -0.049 0.000 2.365 937 C HA 0.765 5.225 4.460 -0.000 0.000 0.351 937 C C -0.130 174.853 174.990 -0.012 0.000 1.240 937 C CA -0.332 58.655 59.018 -0.052 0.000 2.062 937 C CB -0.258 27.410 27.740 -0.119 0.000 2.387 937 C HN 0.682 nan 8.230 nan 0.000 0.537 938 V N 6.836 126.748 119.914 -0.003 0.000 2.357 938 V HA 0.437 4.557 4.120 -0.000 0.000 0.284 938 V C 0.090 176.184 176.094 -0.000 0.000 1.018 938 V CA -0.273 62.027 62.300 -0.001 0.000 0.841 938 V CB 0.963 32.787 31.823 0.002 0.000 0.991 938 V HN 0.932 nan 8.190 nan 0.000 0.437 939 K N 0.000 120.396 120.400 -0.007 0.000 2.780 939 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 939 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 939 K CB 0.000 32.505 32.500 0.008 0.000 1.064 939 K HN 0.000 nan 8.250 nan 0.000 0.543