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 2vwv_1_A DATA FIRST_RESID 606 DATA SEQUENCE FAKEIDVSYV KIEEVIGAGE FGEVCRGRLK APGKKESCVA IKTLXXXXTE DATA SEQUENCE RQRREFLSEA SIMGQFEHPN IIRLEGVVTN SMPVMILTEF MENGALDSFL DATA SEQUENCE RLNDGQFTVI QLVGMLRGIA SGMRYLAEMS YVHRDLAARN ILVNSNLVCK DATA SEQUENCE VSDFXXXXXX XXXXXXXXXX XXXXXKIPIR WTAPEAIAFR KFTSASDAWS DATA SEQUENCE YGIVMWEVMS FGERPYWDMS NQDVINAIEQ DYRLPPPPDC PTSLHQLMLD DATA SEQUENCE CWQKDRNARP RFPQVVSALD KMIRNPASLK 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 606 F HA 0.000 nan 4.527 nan 0.000 0.279 606 F C 0.000 175.784 175.800 -0.027 0.000 0.967 606 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 606 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 607 A N 0.702 123.616 122.820 0.156 0.000 2.355 607 A HA 0.805 5.099 4.320 -0.043 0.000 0.324 607 A C -0.109 177.520 177.584 0.075 0.000 1.117 607 A CA -0.560 51.523 52.037 0.076 0.000 0.785 607 A CB 1.336 20.345 19.000 0.016 0.000 1.254 607 A HN 0.753 nan 8.150 nan 0.000 0.453 608 K N -0.679 119.748 120.400 0.044 0.000 3.467 608 K HA -0.137 4.157 4.320 -0.043 0.000 0.309 608 K C 0.032 176.656 176.600 0.041 0.000 1.350 608 K CA 1.222 57.527 56.287 0.030 0.000 0.934 608 K CB -1.440 31.069 32.500 0.015 0.000 1.312 608 K HN 0.967 nan 8.250 nan 0.000 0.461 609 E N 1.428 121.669 120.200 0.068 0.000 2.529 609 E HA 0.229 4.554 4.350 -0.043 0.000 0.259 609 E C -0.202 176.435 176.600 0.062 0.000 0.966 609 E CA 0.427 56.865 56.400 0.063 0.000 0.937 609 E CB 0.343 30.096 29.700 0.088 0.000 0.923 609 E HN 0.337 nan 8.360 nan 0.000 0.468 610 I N 3.494 124.101 120.570 0.063 0.000 2.647 610 I HA 0.237 4.382 4.170 -0.043 0.000 0.295 610 I C -0.824 175.363 176.117 0.116 0.000 1.078 610 I CA -0.920 60.451 61.300 0.118 0.000 1.048 610 I CB 1.755 39.824 38.000 0.114 0.000 1.239 610 I HN 0.525 nan 8.210 nan 0.000 0.421 611 D N 5.206 125.717 120.400 0.186 0.000 2.390 611 D HA -0.008 4.606 4.640 -0.043 0.000 0.249 611 D C 0.895 177.142 176.300 -0.089 0.000 1.144 611 D CA 0.242 54.238 54.000 -0.007 0.000 0.880 611 D CB 2.077 42.778 40.800 -0.165 0.000 1.182 611 D HN 0.468 nan 8.370 nan 0.000 0.451 612 V N 3.984 123.839 119.914 -0.098 0.000 2.720 612 V HA -0.239 3.855 4.120 -0.043 0.000 0.256 612 V C 2.241 178.259 176.094 -0.127 0.000 1.082 612 V CA 2.543 64.797 62.300 -0.076 0.000 1.101 612 V CB -0.379 31.410 31.823 -0.056 0.000 0.693 612 V HN 0.698 nan 8.190 nan 0.000 0.479 613 S N -0.739 114.798 115.700 -0.272 0.000 2.442 613 S HA -0.186 4.258 4.470 -0.043 0.000 0.236 613 S C 1.614 176.064 174.600 -0.250 0.000 1.007 613 S CA 1.388 59.405 58.200 -0.305 0.000 0.965 613 S CB -0.672 62.270 63.200 -0.429 0.000 0.773 613 S HN 0.689 nan 8.310 nan 0.000 0.504 614 Y N 1.476 121.772 120.300 -0.006 0.000 2.471 614 Y HA 0.472 4.995 4.550 -0.044 0.000 0.286 614 Y C 0.379 176.273 175.900 -0.009 0.000 1.188 614 Y CA -1.023 57.073 58.100 -0.007 0.000 1.286 614 Y CB -0.344 38.112 38.460 -0.006 0.000 1.072 614 Y HN 0.104 nan 8.280 nan 0.000 0.517 615 V N 0.307 120.268 119.914 0.080 0.000 2.384 615 V HA 0.277 4.371 4.120 -0.043 0.000 0.287 615 V C -0.334 175.771 176.094 0.019 0.000 1.020 615 V CA -1.182 61.147 62.300 0.048 0.000 0.850 615 V CB 1.630 33.472 31.823 0.031 0.000 0.987 615 V HN -0.090 nan 8.190 nan 0.000 0.436 616 K N 6.447 126.854 120.400 0.013 0.000 2.334 616 K HA 0.564 4.858 4.320 -0.043 0.000 0.265 616 K C -0.587 176.005 176.600 -0.014 0.000 1.039 616 K CA -0.382 55.904 56.287 -0.003 0.000 0.920 616 K CB 0.803 33.301 32.500 -0.005 0.000 1.160 616 K HN 0.666 nan 8.250 nan 0.000 0.451 617 I N 4.509 125.072 120.570 -0.012 0.000 2.496 617 I HA 0.201 4.345 4.170 -0.043 0.000 0.285 617 I C 1.082 177.185 176.117 -0.024 0.000 1.080 617 I CA 0.239 61.530 61.300 -0.015 0.000 1.404 617 I CB 0.955 38.952 38.000 -0.005 0.000 1.403 617 I HN 0.783 nan 8.210 nan 0.000 0.539 618 E N 4.016 124.194 120.200 -0.037 0.000 3.010 618 E HA 0.236 4.560 4.350 -0.043 0.000 0.199 618 E C -0.482 176.100 176.600 -0.029 0.000 0.698 618 E CA -0.963 55.413 56.400 -0.039 0.000 1.360 618 E CB 0.207 29.869 29.700 -0.064 0.000 1.860 618 E HN 0.493 nan 8.360 nan 0.000 0.376 619 E N 1.192 121.374 120.200 -0.031 0.000 2.892 619 E HA -0.099 4.225 4.350 -0.043 0.000 0.273 619 E C -0.886 175.718 176.600 0.007 0.000 0.921 619 E CA -0.197 56.197 56.400 -0.009 0.000 0.968 619 E CB 0.433 30.128 29.700 -0.009 0.000 0.941 619 E HN 0.069 nan 8.360 nan 0.000 0.492 620 V N 7.063 126.988 119.914 0.019 0.000 2.508 620 V HA -0.003 4.091 4.120 -0.043 0.000 0.281 620 V C 1.111 177.234 176.094 0.048 0.000 1.041 620 V CA 0.521 62.842 62.300 0.034 0.000 1.016 620 V CB 0.689 32.530 31.823 0.030 0.000 0.984 620 V HN 0.659 nan 8.190 nan 0.000 0.478 621 I N 1.649 122.260 120.570 0.069 0.000 4.139 621 I HA 0.710 4.854 4.170 -0.043 0.000 0.335 621 I C 0.680 176.846 176.117 0.081 0.000 1.327 621 I CA 0.204 61.557 61.300 0.088 0.000 1.112 621 I CB 0.634 38.717 38.000 0.138 0.000 1.058 621 I HN 0.636 nan 8.210 nan 0.000 0.396 622 G N 1.071 109.915 108.800 0.072 0.000 2.495 622 G HA2 0.687 4.621 3.960 -0.043 0.000 0.294 622 G HA3 0.687 4.621 3.960 -0.043 0.000 0.294 622 G C -2.072 172.863 174.900 0.060 0.000 1.397 622 G CA -0.225 44.915 45.100 0.066 0.000 0.790 622 G HN 0.300 nan 8.290 nan 0.000 0.486 623 A N -0.620 122.232 122.820 0.053 0.000 2.319 623 A HA 0.898 5.192 4.320 -0.043 0.000 0.310 623 A C 0.373 177.988 177.584 0.051 0.000 1.152 623 A CA 0.192 52.256 52.037 0.045 0.000 0.783 623 A CB 1.261 20.279 19.000 0.030 0.000 1.184 623 A HN 1.835 nan 8.150 nan 0.000 0.474 624 G N 0.252 109.093 108.800 0.067 0.000 2.491 624 G HA2 0.454 4.388 3.960 -0.043 0.000 0.327 624 G HA3 0.454 4.388 3.960 -0.043 0.000 0.327 624 G C 0.538 175.457 174.900 0.031 0.000 1.189 624 G CA 0.103 45.258 45.100 0.091 0.000 0.956 624 G HN 0.858 nan 8.290 nan 0.000 0.491 625 E N -0.491 119.707 120.200 -0.004 0.000 2.070 625 E HA -0.173 4.152 4.350 -0.043 0.000 0.197 625 E C 1.100 177.467 176.600 -0.388 0.000 1.004 625 E CA 1.638 57.879 56.400 -0.265 0.000 0.805 625 E CB -0.174 29.258 29.700 -0.446 0.000 0.744 625 E HN 0.447 nan 8.360 nan 0.000 0.451 626 F N -0.785 119.195 119.950 0.051 0.000 2.664 626 F HA 0.434 4.931 4.527 -0.050 0.000 0.303 626 F C 0.871 176.604 175.800 -0.112 0.000 1.092 626 F CA 0.261 58.235 58.000 -0.044 0.000 1.305 626 F CB 1.423 40.366 39.000 -0.094 0.000 1.054 626 F HN 0.231 nan 8.300 nan 0.000 0.565 627 G N -0.180 108.667 108.800 0.079 0.000 2.334 627 G HA2 0.004 3.938 3.960 -0.043 0.000 0.249 627 G HA3 0.004 3.938 3.960 -0.043 0.000 0.249 627 G C -1.312 173.622 174.900 0.056 0.000 1.327 627 G CA -1.096 44.023 45.100 0.031 0.000 0.979 627 G HN -0.014 nan 8.290 nan 0.000 0.471 628 E N -0.769 119.457 120.200 0.043 0.000 2.343 628 E HA 0.506 4.830 4.350 -0.043 0.000 0.269 628 E C -0.539 176.112 176.600 0.085 0.000 1.047 628 E CA -0.442 55.990 56.400 0.054 0.000 0.874 628 E CB 2.127 31.848 29.700 0.035 0.000 1.033 628 E HN 0.348 nan 8.360 nan 0.000 0.409 629 V N 2.745 122.711 119.914 0.088 0.000 2.448 629 V HA 0.276 4.371 4.120 -0.043 0.000 0.295 629 V C -0.249 175.897 176.094 0.088 0.000 1.025 629 V CA -0.748 61.614 62.300 0.104 0.000 0.859 629 V CB 1.334 33.226 31.823 0.115 0.000 0.988 629 V HN 0.818 nan 8.190 nan 0.000 0.431 630 C N 4.067 123.417 119.300 0.083 0.000 2.614 630 C HA 0.652 5.086 4.460 -0.043 0.000 0.320 630 C C 0.369 175.393 174.990 0.056 0.000 1.200 630 C CA -0.936 58.116 59.018 0.057 0.000 1.700 630 C CB 1.757 29.516 27.740 0.032 0.000 2.275 630 C HN 0.961 nan 8.230 nan 0.000 0.492 631 R N 0.562 121.062 120.500 0.001 0.000 2.459 631 R HA 0.643 4.957 4.340 -0.043 0.000 0.281 631 R C 0.247 176.462 176.300 -0.143 0.000 1.050 631 R CA 0.425 56.438 56.100 -0.146 0.000 1.055 631 R CB 0.852 30.964 30.300 -0.313 0.000 1.045 631 R HN 1.061 nan 8.270 nan 0.000 0.495 632 G N 1.931 110.621 108.800 -0.183 0.000 2.578 632 G HA2 0.375 4.309 3.960 -0.043 0.000 0.302 632 G HA3 0.375 4.309 3.960 -0.043 0.000 0.302 632 G C -1.573 173.258 174.900 -0.114 0.000 1.243 632 G CA -0.827 44.202 45.100 -0.118 0.000 0.843 632 G HN 0.522 nan 8.290 nan 0.000 0.486 633 R N -1.197 119.269 120.500 -0.057 0.000 2.795 633 R HA 0.667 4.981 4.340 -0.043 0.000 0.275 633 R C -1.684 174.616 176.300 0.000 0.000 0.981 633 R CA -0.750 55.329 56.100 -0.035 0.000 0.917 633 R CB 2.491 32.771 30.300 -0.033 0.000 1.202 633 R HN 0.469 nan 8.270 nan 0.000 0.469 634 L N 1.144 122.373 121.223 0.010 0.000 2.343 634 L HA 0.579 4.893 4.340 -0.043 0.000 0.278 634 L C -0.950 175.933 176.870 0.022 0.000 0.996 634 L CA -0.284 54.575 54.840 0.031 0.000 0.831 634 L CB 1.264 43.339 42.059 0.026 0.000 1.232 634 L HN 0.714 nan 8.230 nan 0.000 0.413 635 K N 4.502 124.930 120.400 0.046 0.000 2.419 635 K HA 0.900 5.194 4.320 -0.043 0.000 0.244 635 K C -0.264 176.306 176.600 -0.050 0.000 1.045 635 K CA 0.062 56.359 56.287 0.016 0.000 1.004 635 K CB 0.881 33.407 32.500 0.043 0.000 1.376 635 K HN 1.016 nan 8.250 nan 0.000 0.460 636 A N 3.612 126.338 122.820 -0.157 0.000 2.331 636 A HA 0.707 5.001 4.320 -0.043 0.000 0.283 636 A C -2.419 174.979 177.584 -0.310 0.000 1.142 636 A CA -1.512 50.290 52.037 -0.390 0.000 0.812 636 A CB 0.086 18.920 19.000 -0.276 0.000 1.074 636 A HN 0.552 nan 8.150 nan 0.000 0.497 637 P HA 0.351 nan 4.420 nan 0.000 0.268 637 P C 1.178 178.396 177.300 -0.136 0.000 1.205 637 P CA 1.455 64.439 63.100 -0.193 0.000 0.771 637 P CB 0.958 32.563 31.700 -0.158 0.000 0.858 638 G N 0.220 108.971 108.800 -0.081 0.000 3.329 638 G HA2 -0.279 3.655 3.960 -0.043 0.000 0.220 638 G HA3 -0.279 3.655 3.960 -0.043 0.000 0.220 638 G C 0.557 175.423 174.900 -0.057 0.000 1.358 638 G CA 0.379 45.442 45.100 -0.061 0.000 0.856 638 G HN 0.864 nan 8.290 nan 0.000 0.551 639 K N 1.056 121.412 120.400 -0.073 0.000 2.219 639 K HA 0.797 5.091 4.320 -0.043 0.000 0.258 639 K C 0.564 177.136 176.600 -0.047 0.000 1.008 639 K CA 1.310 57.562 56.287 -0.058 0.000 0.928 639 K CB -0.300 32.159 32.500 -0.068 0.000 0.983 639 K HN 1.932 nan 8.250 nan 0.000 0.484 640 K N 1.469 121.849 120.400 -0.033 0.000 2.326 640 K HA 0.195 4.490 4.320 -0.043 0.000 0.275 640 K C 0.230 176.817 176.600 -0.021 0.000 1.018 640 K CA 0.170 56.443 56.287 -0.023 0.000 0.962 640 K CB 0.173 32.664 32.500 -0.016 0.000 0.953 640 K HN 0.875 nan 8.250 nan 0.000 0.475 641 E N 1.389 121.580 120.200 -0.015 0.000 2.376 641 E HA 0.134 4.459 4.350 -0.043 0.000 0.266 641 E C -0.131 176.466 176.600 -0.006 0.000 1.009 641 E CA 0.200 56.594 56.400 -0.010 0.000 0.902 641 E CB 0.416 30.113 29.700 -0.005 0.000 0.972 641 E HN 0.736 nan 8.360 nan 0.000 0.439 642 S N 3.237 118.935 115.700 -0.002 0.000 2.689 642 S HA 0.418 4.862 4.470 -0.043 0.000 0.306 642 S C -0.537 174.066 174.600 0.006 0.000 1.104 642 S CA -1.082 57.122 58.200 0.007 0.000 0.973 642 S CB 1.596 64.804 63.200 0.014 0.000 1.121 642 S HN 0.591 nan 8.310 nan 0.000 0.523 643 C N 2.461 121.775 119.300 0.023 0.000 2.330 643 C HA 0.843 5.278 4.460 -0.043 0.000 0.344 643 C C -0.110 174.922 174.990 0.069 0.000 1.273 643 C CA 0.048 59.066 59.018 -0.001 0.000 1.879 643 C CB -0.687 27.060 27.740 0.012 0.000 2.376 643 C HN 0.889 nan 8.230 nan 0.000 0.534 644 V N 3.731 123.653 119.914 0.014 0.000 2.962 644 V HA 0.942 5.037 4.120 -0.043 0.000 0.313 644 V C -0.038 176.126 176.094 0.118 0.000 1.099 644 V CA -0.649 61.711 62.300 0.099 0.000 0.971 644 V CB 1.307 33.165 31.823 0.059 0.000 1.028 644 V HN 1.180 nan 8.190 nan 0.000 0.430 645 A N 4.005 126.976 122.820 0.252 0.000 2.310 645 A HA 0.888 5.182 4.320 -0.043 0.000 0.299 645 A C -0.398 177.263 177.584 0.128 0.000 1.147 645 A CA -0.589 51.587 52.037 0.232 0.000 0.818 645 A CB 0.275 19.437 19.000 0.269 0.000 1.096 645 A HN 0.946 nan 8.150 nan 0.000 0.495 646 I N 2.321 122.955 120.570 0.106 0.000 2.439 646 I HA 0.256 4.401 4.170 -0.043 0.000 0.285 646 I C -0.298 175.890 176.117 0.118 0.000 1.021 646 I CA -0.353 61.002 61.300 0.090 0.000 1.091 646 I CB 1.923 39.959 38.000 0.061 0.000 1.242 646 I HN 0.608 nan 8.210 nan 0.000 0.439 647 K N 4.384 124.877 120.400 0.155 0.000 2.172 647 K HA 0.538 4.832 4.320 -0.043 0.000 0.276 647 K C -0.085 176.702 176.600 0.313 0.000 1.013 647 K CA -0.502 55.935 56.287 0.250 0.000 0.913 647 K CB 1.736 34.432 32.500 0.326 0.000 1.055 647 K HN 0.657 nan 8.250 nan 0.000 0.461 648 T N 0.385 115.053 114.554 0.190 0.000 2.863 648 T HA 0.466 4.790 4.350 -0.043 0.000 0.285 648 T C -0.538 174.030 174.700 -0.220 0.000 1.009 648 T CA -1.005 61.118 62.100 0.038 0.000 0.989 648 T CB 1.147 70.020 68.868 0.009 0.000 1.004 648 T HN 0.310 nan 8.240 nan 0.000 0.455 655 E N 0.008 120.229 120.200 0.035 0.000 2.110 655 E HA -0.115 4.209 4.350 -0.043 0.000 0.193 655 E C 2.876 179.505 176.600 0.048 0.000 0.988 655 E CA 1.949 58.372 56.400 0.037 0.000 0.804 655 E CB -0.872 28.849 29.700 0.034 0.000 0.745 655 E HN 0.779 nan 8.360 nan 0.000 0.458 656 R N 1.037 121.569 120.500 0.053 0.000 2.115 656 R HA -0.295 4.020 4.340 -0.043 0.000 0.239 656 R C 2.307 178.657 176.300 0.084 0.000 1.133 656 R CA 2.499 58.639 56.100 0.066 0.000 0.935 656 R CB -1.524 28.818 30.300 0.069 0.000 0.853 656 R HN 0.595 nan 8.270 nan 0.000 0.433 657 Q N -0.840 119.022 119.800 0.103 0.000 2.124 657 Q HA -0.093 4.222 4.340 -0.043 0.000 0.202 657 Q C 2.527 178.537 176.000 0.016 0.000 0.977 657 Q CA 1.476 57.367 55.803 0.145 0.000 0.850 657 Q CB -0.124 28.746 28.738 0.221 0.000 0.901 657 Q HN 0.610 nan 8.270 nan 0.000 0.429 658 R N 0.502 121.013 120.500 0.018 0.000 2.070 658 R HA -0.201 4.113 4.340 -0.043 0.000 0.233 658 R C 2.655 178.983 176.300 0.046 0.000 1.137 658 R CA 1.907 58.014 56.100 0.011 0.000 0.945 658 R CB -0.187 30.125 30.300 0.020 0.000 0.845 658 R HN 0.178 nan 8.270 nan 0.000 0.430 659 R N 0.283 120.817 120.500 0.057 0.000 2.105 659 R HA -0.158 4.157 4.340 -0.043 0.000 0.239 659 R C 2.270 178.601 176.300 0.052 0.000 1.135 659 R CA 2.312 58.459 56.100 0.078 0.000 0.967 659 R CB -1.844 28.498 30.300 0.070 0.000 0.861 659 R HN 0.692 nan 8.270 nan 0.000 0.442 660 E N -0.026 120.189 120.200 0.025 0.000 2.028 660 E HA -0.087 4.237 4.350 -0.043 0.000 0.191 660 E C 1.870 178.393 176.600 -0.127 0.000 0.988 660 E CA 1.249 57.651 56.400 0.004 0.000 0.799 660 E CB -0.809 28.944 29.700 0.087 0.000 0.755 660 E HN 0.736 nan 8.360 nan 0.000 0.447 661 F N 1.002 120.629 119.950 -0.539 0.000 2.063 661 F HA -0.160 4.340 4.527 -0.046 0.000 0.298 661 F C 2.213 177.828 175.800 -0.307 0.000 1.109 661 F CA 2.127 59.687 58.000 -0.735 0.000 1.212 661 F CB -0.299 38.214 39.000 -0.813 0.000 0.973 661 F HN 0.151 nan 8.300 nan 0.000 0.480 662 L N 0.020 121.104 121.223 -0.232 0.000 2.395 662 L HA -0.114 4.200 4.340 -0.043 0.000 0.218 662 L C 2.619 179.462 176.870 -0.045 0.000 1.130 662 L CA 0.915 55.614 54.840 -0.235 0.000 0.826 662 L CB -0.776 41.215 42.059 -0.113 0.000 0.941 662 L HN 0.354 nan 8.230 nan 0.000 0.451 663 S N 0.381 116.071 115.700 -0.017 0.000 2.382 663 S HA -0.266 4.179 4.470 -0.043 0.000 0.228 663 S C 1.810 176.411 174.600 0.003 0.000 1.027 663 S CA 1.331 59.552 58.200 0.035 0.000 0.991 663 S CB -0.392 62.830 63.200 0.036 0.000 0.823 663 S HN 0.689 nan 8.310 nan 0.000 0.469 664 E N 1.998 122.166 120.200 -0.052 0.000 2.160 664 E HA -0.082 4.242 4.350 -0.043 0.000 0.195 664 E C 2.014 178.585 176.600 -0.048 0.000 0.991 664 E CA 1.115 57.506 56.400 -0.015 0.000 0.810 664 E CB -0.662 29.028 29.700 -0.015 0.000 0.742 664 E HN 0.665 nan 8.360 nan 0.000 0.466 665 A N 1.508 124.268 122.820 -0.101 0.000 1.930 665 A HA -0.171 4.124 4.320 -0.043 0.000 0.217 665 A C 2.448 180.024 177.584 -0.013 0.000 1.175 665 A CA 1.718 53.711 52.037 -0.073 0.000 0.627 665 A CB -0.744 18.182 19.000 -0.124 0.000 0.815 665 A HN 0.464 nan 8.150 nan 0.000 0.443 666 S N 0.123 115.856 115.700 0.056 0.000 2.368 666 S HA -0.091 4.354 4.470 -0.043 0.000 0.224 666 S C 1.855 176.359 174.600 -0.161 0.000 1.029 666 S CA 1.361 59.556 58.200 -0.008 0.000 0.988 666 S CB -0.696 62.502 63.200 -0.004 0.000 0.838 666 S HN 0.461 nan 8.310 nan 0.000 0.462 667 I N 1.271 121.741 120.570 -0.166 0.000 2.163 667 I HA -0.106 4.039 4.170 -0.043 0.000 0.240 667 I C 2.839 178.546 176.117 -0.683 0.000 1.081 667 I CA 1.606 62.714 61.300 -0.320 0.000 1.353 667 I CB -0.331 37.623 38.000 -0.078 0.000 1.054 667 I HN 0.297 nan 8.210 nan 0.000 0.407 668 M N 0.755 120.081 119.600 -0.458 0.000 2.213 668 M HA -0.141 4.314 4.480 -0.043 0.000 0.263 668 M C 2.094 178.134 176.300 -0.434 0.000 1.062 668 M CA 1.971 56.971 55.300 -0.500 0.000 1.105 668 M CB -0.418 32.070 32.600 -0.186 0.000 1.385 668 M HN 0.327 nan 8.290 nan 0.000 0.417 669 G N -0.188 108.417 108.800 -0.326 0.000 2.470 669 G HA2 -0.222 3.713 3.960 -0.043 0.000 0.220 669 G HA3 -0.222 3.713 3.960 -0.043 0.000 0.220 669 G C 1.218 175.938 174.900 -0.299 0.000 1.121 669 G CA 0.487 45.448 45.100 -0.232 0.000 0.766 669 G HN 0.613 nan 8.290 nan 0.000 0.553 670 Q N -0.771 118.693 119.800 -0.560 0.000 2.297 670 Q HA 0.101 4.415 4.340 -0.043 0.000 0.204 670 Q C 0.090 175.911 176.000 -0.299 0.000 0.962 670 Q CA 0.275 55.758 55.803 -0.534 0.000 0.879 670 Q CB 0.095 28.324 28.738 -0.849 0.000 0.947 670 Q HN 0.561 nan 8.270 nan 0.000 0.462 671 F N 0.490 120.388 119.950 -0.086 0.000 2.422 671 F HA 0.375 4.873 4.527 -0.049 0.000 0.333 671 F C 0.202 175.984 175.800 -0.030 0.000 1.095 671 F CA -1.011 57.007 58.000 0.029 0.000 1.038 671 F CB 1.367 40.312 39.000 -0.091 0.000 1.156 671 F HN -0.148 nan 8.300 nan 0.000 0.483 672 E N 3.122 123.427 120.200 0.175 0.000 2.343 672 E HA 0.197 4.521 4.350 -0.043 0.000 0.260 672 E C -1.699 174.766 176.600 -0.225 0.000 0.908 672 E CA -0.493 55.896 56.400 -0.018 0.000 0.814 672 E CB 0.972 30.681 29.700 0.016 0.000 1.302 672 E HN 0.684 nan 8.360 nan 0.000 0.408 673 H N 4.561 123.389 119.070 -0.403 0.000 3.112 673 H HA 0.200 4.732 4.556 -0.040 0.000 0.347 673 H C -2.412 172.753 175.328 -0.272 0.000 1.188 673 H CA -1.528 54.221 56.048 -0.498 0.000 1.240 673 H CB 2.262 31.421 29.762 -1.004 0.000 1.920 673 H HN 0.310 nan 8.280 nan 0.000 0.535 674 P HA -0.048 nan 4.420 nan 0.000 0.225 674 P C 0.337 177.619 177.300 -0.029 0.000 1.148 674 P CA 0.864 63.849 63.100 -0.191 0.000 0.779 674 P CB 0.458 32.008 31.700 -0.251 0.000 0.780 675 N N -0.295 118.524 118.700 0.199 0.000 2.273 675 N HA 0.142 4.856 4.740 -0.043 0.000 0.231 675 N C -0.148 175.412 175.510 0.083 0.000 1.134 675 N CA 0.038 53.179 53.050 0.151 0.000 0.856 675 N CB 0.912 39.494 38.487 0.159 0.000 1.068 675 N HN 0.149 nan 8.380 nan 0.000 0.510 676 I N 1.394 122.008 120.570 0.074 0.000 2.466 676 I HA 0.304 4.448 4.170 -0.043 0.000 0.289 676 I C 0.284 176.458 176.117 0.095 0.000 1.026 676 I CA -1.242 60.102 61.300 0.072 0.000 1.078 676 I CB 1.891 39.865 38.000 -0.043 0.000 1.249 676 I HN -0.122 nan 8.210 nan 0.000 0.429 677 I N 6.213 126.890 120.570 0.178 0.000 2.775 677 I HA 0.002 4.147 4.170 -0.043 0.000 0.290 677 I C 0.810 176.984 176.117 0.094 0.000 1.203 677 I CA 0.439 61.816 61.300 0.128 0.000 1.433 677 I CB 0.193 38.290 38.000 0.162 0.000 1.354 677 I HN 0.579 nan 8.210 nan 0.000 0.579 678 R N 6.655 127.182 120.500 0.046 0.000 2.297 678 R HA 0.346 4.660 4.340 -0.043 0.000 0.308 678 R C -1.069 175.243 176.300 0.021 0.000 1.029 678 R CA -0.945 55.167 56.100 0.021 0.000 0.929 678 R CB 0.841 31.144 30.300 0.005 0.000 1.046 678 R HN 0.652 nan 8.270 nan 0.000 0.461 679 L N 4.948 126.171 121.223 -0.001 0.000 2.385 679 L HA 0.102 4.417 4.340 -0.043 0.000 0.281 679 L C 0.675 177.542 176.870 -0.005 0.000 1.106 679 L CA 0.647 55.482 54.840 -0.009 0.000 0.856 679 L CB 0.907 42.943 42.059 -0.038 0.000 1.186 679 L HN 0.718 nan 8.230 nan 0.000 0.453 680 E N 3.969 124.173 120.200 0.006 0.000 2.318 680 E HA 0.294 4.619 4.350 -0.043 0.000 0.193 680 E C 0.618 177.220 176.600 0.004 0.000 0.998 680 E CA 0.675 57.080 56.400 0.007 0.000 0.859 680 E CB 0.522 30.234 29.700 0.019 0.000 0.812 680 E HN 0.793 nan 8.360 nan 0.000 0.492 681 G N 0.246 109.046 108.800 0.000 0.000 2.355 681 G HA2 0.366 4.301 3.960 -0.043 0.000 0.296 681 G HA3 0.366 4.301 3.960 -0.043 0.000 0.296 681 G C -1.264 173.621 174.900 -0.025 0.000 1.507 681 G CA -0.299 44.800 45.100 -0.001 0.000 0.823 681 G HN 0.068 nan 8.290 nan 0.000 0.569 682 V N -2.234 117.656 119.914 -0.041 0.000 2.962 682 V HA 0.920 5.014 4.120 -0.043 0.000 0.313 682 V C -0.661 175.384 176.094 -0.081 0.000 1.099 682 V CA -1.184 61.052 62.300 -0.107 0.000 0.971 682 V CB 1.831 33.502 31.823 -0.253 0.000 1.028 682 V HN 0.989 nan 8.190 nan 0.000 0.430 683 V N 3.152 123.012 119.914 -0.090 0.000 2.376 683 V HA 0.570 4.664 4.120 -0.043 0.000 0.287 683 V C 0.879 176.914 176.094 -0.099 0.000 1.015 683 V CA 0.575 62.839 62.300 -0.059 0.000 0.834 683 V CB 1.164 32.974 31.823 -0.021 0.000 1.001 683 V HN 1.216 nan 8.190 nan 0.000 0.428 684 T N -0.493 113.999 114.554 -0.104 0.000 3.016 684 T HA 0.105 4.429 4.350 -0.043 0.000 0.271 684 T C 0.818 175.506 174.700 -0.020 0.000 0.968 684 T CA 0.224 62.260 62.100 -0.108 0.000 0.891 684 T CB -0.189 68.553 68.868 -0.210 0.000 1.149 684 T HN 0.459 nan 8.240 nan 0.000 0.524 685 N N 1.609 120.305 118.700 -0.006 0.000 2.422 685 N HA 0.145 4.860 4.740 -0.043 0.000 0.181 685 N C 0.378 175.886 175.510 -0.003 0.000 1.080 685 N CA 0.392 53.447 53.050 0.008 0.000 0.893 685 N CB 0.342 38.837 38.487 0.013 0.000 0.973 685 N HN 0.583 nan 8.380 nan 0.000 0.456 686 S N -0.613 115.079 115.700 -0.014 0.000 2.705 686 S HA 0.562 5.006 4.470 -0.043 0.000 0.280 686 S C -1.089 173.497 174.600 -0.023 0.000 1.174 686 S CA -0.980 57.209 58.200 -0.018 0.000 0.823 686 S CB 1.841 65.027 63.200 -0.024 0.000 1.162 686 S HN -0.120 nan 8.310 nan 0.000 0.487 687 M N 2.103 121.688 119.600 -0.024 0.000 2.436 687 M HA 0.526 4.980 4.480 -0.043 0.000 0.331 687 M C -2.349 173.933 176.300 -0.030 0.000 1.135 687 M CA -1.708 53.574 55.300 -0.030 0.000 0.987 687 M CB 1.332 33.915 32.600 -0.029 0.000 1.687 687 M HN 0.647 nan 8.290 nan 0.000 0.445 688 P HA 0.243 nan 4.420 nan 0.000 0.274 688 P C -0.809 176.469 177.300 -0.036 0.000 1.231 688 P CA -0.465 62.607 63.100 -0.047 0.000 0.790 688 P CB 0.673 32.342 31.700 -0.051 0.000 0.951 689 V N 3.057 122.941 119.914 -0.050 0.000 2.715 689 V HA 0.158 4.252 4.120 -0.043 0.000 0.299 689 V C 0.761 176.909 176.094 0.090 0.000 1.054 689 V CA 0.431 62.730 62.300 -0.001 0.000 1.077 689 V CB 0.091 31.911 31.823 -0.004 0.000 0.972 689 V HN 0.544 nan 8.190 nan 0.000 0.484 690 M N 5.404 125.074 119.600 0.117 0.000 2.550 690 M HA 0.610 5.065 4.480 -0.043 0.000 0.292 690 M C -1.294 175.049 176.300 0.073 0.000 1.221 690 M CA -0.441 54.955 55.300 0.159 0.000 0.873 690 M CB 2.747 35.391 32.600 0.073 0.000 1.727 690 M HN 0.316 nan 8.290 nan 0.000 0.459 691 I N 2.895 123.501 120.570 0.061 0.000 2.418 691 I HA 0.409 4.553 4.170 -0.043 0.000 0.287 691 I C -1.474 174.644 176.117 0.001 0.000 1.008 691 I CA -0.775 60.482 61.300 -0.071 0.000 1.104 691 I CB 1.732 39.586 38.000 -0.243 0.000 1.264 691 I HN 0.411 nan 8.210 nan 0.000 0.438 692 L N 6.366 127.588 121.223 -0.002 0.000 2.305 692 L HA 0.565 4.879 4.340 -0.043 0.000 0.284 692 L C 0.339 177.228 176.870 0.030 0.000 1.013 692 L CA -0.211 54.647 54.840 0.029 0.000 0.819 692 L CB 1.666 43.743 42.059 0.030 0.000 1.227 692 L HN 0.598 nan 8.230 nan 0.000 0.417 693 T N -1.427 113.161 114.554 0.057 0.000 2.932 693 T HA 0.564 4.888 4.350 -0.043 0.000 0.289 693 T C -0.261 174.492 174.700 0.088 0.000 1.039 693 T CA -1.054 61.083 62.100 0.063 0.000 1.024 693 T CB 1.483 70.393 68.868 0.069 0.000 1.090 693 T HN 0.627 nan 8.240 nan 0.000 0.496 694 E N 1.327 121.569 120.200 0.070 0.000 2.502 694 E HA 0.044 4.368 4.350 -0.043 0.000 0.261 694 E C -1.046 175.627 176.600 0.122 0.000 0.974 694 E CA -0.641 55.808 56.400 0.082 0.000 0.936 694 E CB 0.188 29.913 29.700 0.041 0.000 0.926 694 E HN 0.537 nan 8.360 nan 0.000 0.459 695 F N 4.526 124.475 119.950 -0.001 0.000 2.467 695 F HA 0.190 4.692 4.527 -0.042 0.000 0.362 695 F C -0.299 175.493 175.800 -0.014 0.000 1.090 695 F CA -0.737 57.262 58.000 -0.002 0.000 1.202 695 F CB 0.789 39.789 39.000 0.000 0.000 1.113 695 F HN 0.428 nan 8.300 nan 0.000 0.541 696 M N 6.111 125.270 119.600 -0.736 0.000 2.066 696 M HA 0.193 4.647 4.480 -0.043 0.000 0.340 696 M C 0.688 176.441 176.300 -0.910 0.000 1.053 696 M CA -0.309 54.627 55.300 -0.607 0.000 0.983 696 M CB 1.122 33.506 32.600 -0.360 0.000 1.520 696 M HN 0.591 nan 8.290 nan 0.000 0.428 697 E N 1.143 120.985 120.200 -0.597 0.000 2.204 697 E HA -0.089 4.236 4.350 -0.043 0.000 0.194 697 E C 0.896 177.344 176.600 -0.253 0.000 0.989 697 E CA 1.028 57.210 56.400 -0.362 0.000 0.824 697 E CB 0.149 29.824 29.700 -0.041 0.000 0.756 697 E HN 0.517 nan 8.360 nan 0.000 0.477 698 N N -0.101 118.400 118.700 -0.333 0.000 2.270 698 N HA 0.119 4.833 4.740 -0.043 0.000 0.198 698 N C 0.633 175.979 175.510 -0.273 0.000 1.117 698 N CA 0.778 53.606 53.050 -0.369 0.000 0.845 698 N CB 0.841 38.793 38.487 -0.891 0.000 0.980 698 N HN 0.185 nan 8.380 nan 0.000 0.486 699 G N 1.172 109.828 108.800 -0.240 0.000 2.566 699 G HA2 -0.277 3.658 3.960 -0.043 0.000 0.280 699 G HA3 -0.277 3.658 3.960 -0.043 0.000 0.280 699 G C -0.136 174.707 174.900 -0.095 0.000 1.225 699 G CA -0.043 44.979 45.100 -0.130 0.000 0.966 699 G HN 0.491 nan 8.290 nan 0.000 0.560 700 A N -0.817 122.000 122.820 -0.006 0.000 2.363 700 A HA 0.646 4.940 4.320 -0.043 0.000 0.270 700 A C 1.434 179.067 177.584 0.083 0.000 1.121 700 A CA 0.639 52.687 52.037 0.018 0.000 0.800 700 A CB 1.084 20.107 19.000 0.037 0.000 1.052 700 A HN 1.997 nan 8.150 nan 0.000 0.493 701 L N 2.021 123.285 121.223 0.068 0.000 2.042 701 L HA -0.161 4.153 4.340 -0.043 0.000 0.210 701 L C 2.126 179.116 176.870 0.200 0.000 1.076 701 L CA 2.932 57.858 54.840 0.143 0.000 0.749 701 L CB -0.642 41.462 42.059 0.075 0.000 0.893 701 L HN 0.891 nan 8.230 nan 0.000 0.432 702 D N -1.106 119.383 120.400 0.149 0.000 2.097 702 D HA -0.207 4.407 4.640 -0.043 0.000 0.195 702 D C 1.945 178.344 176.300 0.166 0.000 0.989 702 D CA 1.819 55.914 54.000 0.158 0.000 0.827 702 D CB -0.819 40.076 40.800 0.158 0.000 0.966 702 D HN 0.547 nan 8.370 nan 0.000 0.456 703 S N -0.172 115.625 115.700 0.162 0.000 2.387 703 S HA -0.120 4.324 4.470 -0.043 0.000 0.226 703 S C 2.047 176.765 174.600 0.198 0.000 1.026 703 S CA 0.459 58.752 58.200 0.154 0.000 0.972 703 S CB -1.128 62.150 63.200 0.129 0.000 0.814 703 S HN 0.268 nan 8.310 nan 0.000 0.477 704 F N 2.635 122.639 119.950 0.090 0.000 2.126 704 F HA 0.054 4.554 4.527 -0.045 0.000 0.299 704 F C 1.875 177.788 175.800 0.187 0.000 1.096 704 F CA 1.144 59.216 58.000 0.121 0.000 1.255 704 F CB -0.407 38.656 39.000 0.105 0.000 0.997 704 F HN 0.142 nan 8.300 nan 0.000 0.479 705 L N -0.284 121.029 121.223 0.150 0.000 2.109 705 L HA -0.138 4.176 4.340 -0.043 0.000 0.207 705 L C 2.647 179.597 176.870 0.133 0.000 1.086 705 L CA 1.009 55.939 54.840 0.149 0.000 0.760 705 L CB -0.603 41.577 42.059 0.201 0.000 0.910 705 L HN 0.039 nan 8.230 nan 0.000 0.437 706 R N -0.210 120.350 120.500 0.100 0.000 2.091 706 R HA -0.199 4.115 4.340 -0.043 0.000 0.238 706 R C 2.178 178.461 176.300 -0.029 0.000 1.136 706 R CA 1.210 57.342 56.100 0.054 0.000 0.959 706 R CB -0.542 29.799 30.300 0.068 0.000 0.856 706 R HN 0.177 nan 8.270 nan 0.000 0.437 707 L N 1.328 122.521 121.223 -0.050 0.000 2.191 707 L HA -0.112 4.203 4.340 -0.043 0.000 0.212 707 L C 0.630 177.372 176.870 -0.214 0.000 1.103 707 L CA 1.708 56.487 54.840 -0.102 0.000 0.769 707 L CB -0.145 41.877 42.059 -0.061 0.000 0.908 707 L HN 0.144 nan 8.230 nan 0.000 0.438 708 N N -0.317 118.208 118.700 -0.293 0.000 2.401 708 N HA 0.026 4.741 4.740 -0.043 0.000 0.264 708 N C -0.498 174.715 175.510 -0.494 0.000 1.238 708 N CA -0.143 52.624 53.050 -0.472 0.000 0.889 708 N CB 0.087 38.095 38.487 -0.798 0.000 1.196 708 N HN 0.231 nan 8.380 nan 0.000 0.511 709 D N 0.492 120.624 120.400 -0.447 0.000 2.472 709 D HA 0.062 4.676 4.640 -0.043 0.000 0.248 709 D C 1.361 176.983 176.300 -1.129 0.000 1.174 709 D CA 1.245 54.777 54.000 -0.779 0.000 0.883 709 D CB 0.418 40.993 40.800 -0.376 0.000 1.149 709 D HN 0.529 nan 8.370 nan 0.000 0.488 710 G N 3.961 111.428 108.800 -2.221 0.000 2.184 710 G HA2 -0.349 3.585 3.960 -0.043 0.000 0.264 710 G HA3 -0.349 3.585 3.960 -0.043 0.000 0.264 710 G C 0.850 175.385 174.900 -0.608 0.000 0.975 710 G CA 0.728 45.144 45.100 -1.140 0.000 0.642 710 G HN 0.592 nan 8.290 nan 0.000 0.536 711 Q N -1.183 118.243 119.800 -0.623 0.000 2.247 711 Q HA 0.455 4.769 4.340 -0.043 0.000 0.211 711 Q C 0.322 176.140 176.000 -0.303 0.000 0.861 711 Q CA -0.046 55.492 55.803 -0.442 0.000 0.949 711 Q CB 0.567 28.959 28.738 -0.578 0.000 1.115 711 Q HN 0.577 nan 8.270 nan 0.000 0.507 712 F N 0.823 120.869 119.950 0.160 0.000 2.480 712 F HA 0.293 4.793 4.527 -0.044 0.000 0.329 712 F C 0.961 176.863 175.800 0.170 0.000 1.091 712 F CA -1.333 56.769 58.000 0.170 0.000 0.972 712 F CB 1.482 40.601 39.000 0.197 0.000 1.150 712 F HN -0.149 nan 8.300 nan 0.000 0.467 713 T N -1.106 113.624 114.554 0.294 0.000 2.813 713 T HA 0.127 4.451 4.350 -0.043 0.000 0.297 713 T C 1.093 175.876 174.700 0.137 0.000 1.036 713 T CA -0.833 61.370 62.100 0.170 0.000 1.044 713 T CB 1.210 70.144 68.868 0.110 0.000 0.993 713 T HN 0.364 nan 8.240 nan 0.000 0.535 714 V N 1.687 121.654 119.914 0.089 0.000 2.332 714 V HA -0.153 3.941 4.120 -0.043 0.000 0.248 714 V C 2.643 178.752 176.094 0.025 0.000 1.055 714 V CA 1.496 63.822 62.300 0.044 0.000 1.038 714 V CB -0.885 30.955 31.823 0.028 0.000 0.651 714 V HN 0.794 nan 8.190 nan 0.000 0.450 715 I N -0.237 120.352 120.570 0.031 0.000 2.208 715 I HA -0.288 3.856 4.170 -0.043 0.000 0.245 715 I C 2.606 178.729 176.117 0.009 0.000 1.097 715 I CA 1.794 63.105 61.300 0.018 0.000 1.363 715 I CB -0.925 37.088 38.000 0.021 0.000 1.051 715 I HN 0.471 nan 8.210 nan 0.000 0.413 716 Q N 0.335 120.148 119.800 0.021 0.000 2.079 716 Q HA -0.146 4.168 4.340 -0.043 0.000 0.200 716 Q C 2.455 178.422 176.000 -0.055 0.000 0.974 716 Q CA 1.195 56.987 55.803 -0.018 0.000 0.840 716 Q CB -0.045 28.692 28.738 -0.002 0.000 0.898 716 Q HN 0.499 nan 8.270 nan 0.000 0.430 717 L N -0.096 121.106 121.223 -0.035 0.000 2.046 717 L HA -0.171 4.143 4.340 -0.043 0.000 0.208 717 L C 2.343 179.176 176.870 -0.062 0.000 1.077 717 L CA 0.751 55.542 54.840 -0.081 0.000 0.747 717 L CB -0.469 41.521 42.059 -0.115 0.000 0.896 717 L HN 0.106 nan 8.230 nan 0.000 0.432 718 V N 0.255 120.148 119.914 -0.035 0.000 2.407 718 V HA -0.197 3.897 4.120 -0.043 0.000 0.248 718 V C 2.654 178.747 176.094 -0.003 0.000 1.055 718 V CA 1.924 64.217 62.300 -0.012 0.000 1.049 718 V CB -1.282 30.539 31.823 -0.004 0.000 0.662 718 V HN 0.571 nan 8.190 nan 0.000 0.455 719 G N -0.484 108.307 108.800 -0.015 0.000 2.442 719 G HA2 -0.282 3.652 3.960 -0.043 0.000 0.219 719 G HA3 -0.282 3.652 3.960 -0.043 0.000 0.219 719 G C 1.612 176.502 174.900 -0.018 0.000 1.141 719 G CA 1.203 46.294 45.100 -0.016 0.000 0.763 719 G HN 0.442 nan 8.290 nan 0.000 0.554 720 M N -0.182 119.395 119.600 -0.038 0.000 2.086 720 M HA 0.075 4.529 4.480 -0.043 0.000 0.261 720 M C 2.581 178.887 176.300 0.011 0.000 1.067 720 M CA 1.094 56.373 55.300 -0.035 0.000 1.116 720 M CB -0.418 32.144 32.600 -0.064 0.000 1.348 720 M HN 0.123 nan 8.290 nan 0.000 0.407 721 L N -0.653 120.584 121.223 0.023 0.000 2.083 721 L HA -0.196 4.119 4.340 -0.043 0.000 0.209 721 L C 2.805 179.788 176.870 0.189 0.000 1.083 721 L CA 1.070 55.973 54.840 0.105 0.000 0.752 721 L CB -0.644 41.458 42.059 0.072 0.000 0.899 721 L HN 0.325 nan 8.230 nan 0.000 0.433 722 R N 0.332 120.894 120.500 0.103 0.000 2.092 722 R HA -0.126 4.188 4.340 -0.043 0.000 0.231 722 R C 2.183 178.524 176.300 0.068 0.000 1.119 722 R CA 1.431 57.580 56.100 0.081 0.000 0.970 722 R CB -0.477 29.849 30.300 0.044 0.000 0.864 722 R HN 0.409 nan 8.270 nan 0.000 0.440 723 G N 1.311 110.143 108.800 0.053 0.000 2.446 723 G HA2 -0.250 3.685 3.960 -0.043 0.000 0.217 723 G HA3 -0.250 3.685 3.960 -0.043 0.000 0.217 723 G C 1.550 176.484 174.900 0.058 0.000 1.168 723 G CA 0.948 46.076 45.100 0.047 0.000 0.771 723 G HN 0.293 nan 8.290 nan 0.000 0.551 724 I N 1.421 122.043 120.570 0.087 0.000 2.226 724 I HA -0.128 4.016 4.170 -0.043 0.000 0.245 724 I C 3.243 179.397 176.117 0.061 0.000 1.100 724 I CA 0.990 62.353 61.300 0.105 0.000 1.374 724 I CB -0.179 37.937 38.000 0.194 0.000 1.057 724 I HN 0.234 nan 8.210 nan 0.000 0.413 725 A N -0.399 122.467 122.820 0.076 0.000 1.930 725 A HA -0.206 4.089 4.320 -0.043 0.000 0.217 725 A C 2.481 179.970 177.584 -0.157 0.000 1.175 725 A CA 2.019 53.941 52.037 -0.191 0.000 0.627 725 A CB -0.710 18.162 19.000 -0.213 0.000 0.815 725 A HN 0.378 nan 8.150 nan 0.000 0.443 726 S N -0.486 115.187 115.700 -0.045 0.000 2.356 726 S HA -0.038 4.406 4.470 -0.043 0.000 0.223 726 S C 2.090 176.575 174.600 -0.191 0.000 1.032 726 S CA 1.733 59.933 58.200 0.001 0.000 1.005 726 S CB -0.735 62.554 63.200 0.149 0.000 0.867 726 S HN 0.692 nan 8.310 nan 0.000 0.449 727 G N 1.819 110.479 108.800 -0.233 0.000 2.476 727 G HA2 -0.223 3.711 3.960 -0.043 0.000 0.218 727 G HA3 -0.223 3.711 3.960 -0.043 0.000 0.218 727 G C 1.466 176.132 174.900 -0.389 0.000 1.164 727 G CA 1.288 46.120 45.100 -0.446 0.000 0.768 727 G HN 0.433 nan 8.290 nan 0.000 0.560 728 M N 0.022 119.361 119.600 -0.435 0.000 2.132 728 M HA 0.072 4.526 4.480 -0.043 0.000 0.263 728 M C 2.386 178.294 176.300 -0.652 0.000 1.065 728 M CA 0.974 55.845 55.300 -0.715 0.000 1.122 728 M CB -1.133 30.627 32.600 -1.399 0.000 1.365 728 M HN 0.307 nan 8.290 nan 0.000 0.411 729 R N -0.529 119.713 120.500 -0.430 0.000 2.103 729 R HA -0.248 4.067 4.340 -0.043 0.000 0.242 729 R C 2.322 178.575 176.300 -0.079 0.000 1.142 729 R CA 1.915 57.950 56.100 -0.108 0.000 0.960 729 R CB -0.559 29.739 30.300 -0.003 0.000 0.858 729 R HN 0.363 nan 8.270 nan 0.000 0.439 730 Y N 0.921 121.052 120.300 -0.282 0.000 2.145 730 Y HA -0.192 4.330 4.550 -0.047 0.000 0.286 730 Y C 1.888 177.645 175.900 -0.238 0.000 1.145 730 Y CA 1.826 59.766 58.100 -0.266 0.000 1.148 730 Y CB -0.249 37.904 38.460 -0.511 0.000 0.981 730 Y HN 0.038 nan 8.280 nan 0.000 0.507 731 L N -0.227 120.847 121.223 -0.247 0.000 2.017 731 L HA -0.225 4.090 4.340 -0.043 0.000 0.208 731 L C 2.823 179.627 176.870 -0.109 0.000 1.073 731 L CA 1.228 55.917 54.840 -0.251 0.000 0.745 731 L CB -1.072 40.941 42.059 -0.077 0.000 0.894 731 L HN 0.361 nan 8.230 nan 0.000 0.432 732 A N -0.045 122.736 122.820 -0.065 0.000 1.902 732 A HA -0.264 4.030 4.320 -0.043 0.000 0.217 732 A C 2.170 179.753 177.584 -0.002 0.000 1.181 732 A CA 1.925 53.985 52.037 0.039 0.000 0.623 732 A CB -0.490 18.605 19.000 0.159 0.000 0.818 732 A HN 0.410 nan 8.150 nan 0.000 0.443 733 E N -0.148 120.011 120.200 -0.068 0.000 2.118 733 E HA -0.136 4.188 4.350 -0.043 0.000 0.195 733 E C 1.565 178.097 176.600 -0.113 0.000 0.992 733 E CA 1.332 57.683 56.400 -0.081 0.000 0.804 733 E CB -0.242 29.397 29.700 -0.102 0.000 0.741 733 E HN 0.493 nan 8.360 nan 0.000 0.458 734 M N 0.373 119.855 119.600 -0.197 0.000 2.581 734 M HA 0.143 4.597 4.480 -0.043 0.000 0.224 734 M C 0.137 176.452 176.300 0.026 0.000 1.171 734 M CA 0.359 55.584 55.300 -0.125 0.000 0.993 734 M CB -0.508 31.960 32.600 -0.220 0.000 1.685 734 M HN -0.035 nan 8.290 nan 0.000 0.479 735 S N 0.431 116.153 115.700 0.036 0.000 3.549 735 S HA -0.218 4.227 4.470 -0.043 0.000 0.366 735 S C -0.320 174.366 174.600 0.144 0.000 1.012 735 S CA 0.690 58.937 58.200 0.079 0.000 1.141 735 S CB -2.358 60.879 63.200 0.062 0.000 0.910 735 S HN 0.671 nan 8.310 nan 0.000 0.471 736 Y N 0.717 121.041 120.300 0.040 0.000 2.331 736 Y HA 0.561 5.082 4.550 -0.048 0.000 0.338 736 Y C -0.251 175.707 175.900 0.096 0.000 0.992 736 Y CA -0.901 57.256 58.100 0.096 0.000 1.121 736 Y CB 1.136 39.681 38.460 0.142 0.000 1.184 736 Y HN 0.070 nan 8.280 nan 0.000 0.469 737 V N 6.590 126.253 119.914 -0.419 0.000 2.398 737 V HA 0.106 4.201 4.120 -0.043 0.000 0.286 737 V C 0.829 176.655 176.094 -0.447 0.000 1.026 737 V CA -0.455 61.714 62.300 -0.220 0.000 0.868 737 V CB 1.171 32.948 31.823 -0.076 0.000 0.982 737 V HN 0.936 nan 8.190 nan 0.000 0.443 738 H N 4.873 123.860 119.070 -0.138 0.000 2.355 738 H HA 0.054 4.572 4.556 -0.065 0.000 0.303 738 H C 1.489 176.739 175.328 -0.131 0.000 1.061 738 H CA 1.815 57.851 56.048 -0.020 0.000 1.368 738 H CB 0.446 30.276 29.762 0.113 0.000 1.412 738 H HN 0.746 nan 8.280 nan 0.000 0.523 739 R N -0.957 119.557 120.500 0.023 0.000 3.746 739 R HA -0.177 4.137 4.340 -0.043 0.000 0.465 739 R C -0.337 175.947 176.300 -0.027 0.000 0.725 739 R CA 1.428 57.400 56.100 -0.213 0.000 1.545 739 R CB -1.480 28.370 30.300 -0.750 0.000 2.197 739 R HN 0.306 nan 8.270 nan 0.000 0.438 740 D N 0.438 120.962 120.400 0.207 0.000 2.952 740 D HA 0.182 4.796 4.640 -0.043 0.000 0.373 740 D C -1.193 175.195 176.300 0.147 0.000 1.360 740 D CA -0.436 53.649 54.000 0.141 0.000 0.788 740 D CB 0.422 41.221 40.800 -0.002 0.000 1.192 740 D HN 0.038 nan 8.370 nan 0.000 0.462 741 L N 1.652 122.937 121.223 0.103 0.000 2.369 741 L HA 0.646 4.960 4.340 -0.043 0.000 0.279 741 L C -0.545 176.304 176.870 -0.036 0.000 1.108 741 L CA 0.170 54.943 54.840 -0.111 0.000 0.852 741 L CB 0.245 42.299 42.059 -0.008 0.000 1.169 741 L HN 0.210 nan 8.230 nan 0.000 0.452 742 A N 3.968 126.687 122.820 -0.168 0.000 2.612 742 A HA 0.725 5.019 4.320 -0.043 0.000 0.293 742 A C 0.510 178.042 177.584 -0.087 0.000 1.075 742 A CA -0.145 51.737 52.037 -0.259 0.000 0.680 742 A CB 0.715 19.114 19.000 -1.002 0.000 1.279 742 A HN 0.953 nan 8.150 nan 0.000 0.411 743 A N 0.674 123.538 122.820 0.073 0.000 1.972 743 A HA -0.126 4.168 4.320 -0.043 0.000 0.219 743 A C 1.910 179.503 177.584 0.016 0.000 1.169 743 A CA 1.875 53.954 52.037 0.071 0.000 0.635 743 A CB -0.574 18.519 19.000 0.154 0.000 0.810 743 A HN 1.028 nan 8.150 nan 0.000 0.446 744 R N -0.943 119.538 120.500 -0.032 0.000 2.237 744 R HA 0.001 4.315 4.340 -0.043 0.000 0.219 744 R C 0.268 176.526 176.300 -0.071 0.000 1.080 744 R CA 1.456 57.528 56.100 -0.046 0.000 0.995 744 R CB -0.372 29.879 30.300 -0.083 0.000 0.875 744 R HN 0.296 nan 8.270 nan 0.000 0.462 745 N N 0.401 119.038 118.700 -0.106 0.000 2.214 745 N HA 0.190 4.905 4.740 -0.043 0.000 0.214 745 N C -0.781 174.671 175.510 -0.097 0.000 1.132 745 N CA 0.072 53.062 53.050 -0.099 0.000 0.856 745 N CB 0.671 39.090 38.487 -0.113 0.000 1.020 745 N HN 0.126 nan 8.380 nan 0.000 0.509 746 I N 1.355 121.883 120.570 -0.071 0.000 2.441 746 I HA 0.380 4.524 4.170 -0.043 0.000 0.295 746 I C 0.165 176.250 176.117 -0.053 0.000 0.994 746 I CA -0.577 60.687 61.300 -0.061 0.000 1.144 746 I CB 1.695 39.670 38.000 -0.041 0.000 1.314 746 I HN -0.228 nan 8.210 nan 0.000 0.445 747 L N 5.529 126.712 121.223 -0.067 0.000 2.322 747 L HA 0.718 5.032 4.340 -0.043 0.000 0.269 747 L C -0.648 176.138 176.870 -0.141 0.000 1.012 747 L CA -0.982 53.796 54.840 -0.102 0.000 0.815 747 L CB 2.351 44.347 42.059 -0.104 0.000 1.295 747 L HN 0.205 nan 8.230 nan 0.000 0.438 748 V N 0.958 120.737 119.914 -0.225 0.000 2.577 748 V HA 0.369 4.464 4.120 -0.043 0.000 0.303 748 V C -0.504 175.378 176.094 -0.353 0.000 1.042 748 V CA -0.896 61.217 62.300 -0.311 0.000 0.872 748 V CB 1.716 33.233 31.823 -0.509 0.000 0.998 748 V HN 0.898 nan 8.190 nan 0.000 0.423 749 N N 2.477 121.013 118.700 -0.273 0.000 2.538 749 N HA 0.251 4.965 4.740 -0.043 0.000 0.292 749 N C 1.110 176.495 175.510 -0.208 0.000 1.262 749 N CA -0.156 52.756 53.050 -0.230 0.000 0.976 749 N CB 0.715 39.113 38.487 -0.148 0.000 1.161 749 N HN 0.493 nan 8.380 nan 0.000 0.598 750 S N -1.560 114.067 115.700 -0.122 0.000 2.481 750 S HA -0.003 4.441 4.470 -0.043 0.000 0.231 750 S C 0.546 175.119 174.600 -0.045 0.000 0.996 750 S CA 0.223 58.382 58.200 -0.069 0.000 0.942 750 S CB -0.496 62.698 63.200 -0.011 0.000 0.768 750 S HN 0.582 nan 8.310 nan 0.000 0.520 751 N N 1.498 120.161 118.700 -0.061 0.000 2.314 751 N HA 0.341 5.055 4.740 -0.043 0.000 0.200 751 N C 0.358 175.823 175.510 -0.076 0.000 1.135 751 N CA 0.100 53.122 53.050 -0.047 0.000 0.835 751 N CB -0.029 38.435 38.487 -0.039 0.000 0.989 751 N HN 0.395 nan 8.380 nan 0.000 0.478 752 L N -1.527 119.623 121.223 -0.121 0.000 4.759 752 L HA -0.205 4.109 4.340 -0.043 0.000 0.419 752 L C -0.473 176.314 176.870 -0.138 0.000 1.093 752 L CA 0.092 54.835 54.840 -0.160 0.000 1.037 752 L CB -2.176 39.782 42.059 -0.167 0.000 2.095 752 L HN -0.105 nan 8.230 nan 0.000 0.739 753 V N 0.501 120.345 119.914 -0.117 0.000 2.521 753 V HA 0.043 4.137 4.120 -0.043 0.000 0.286 753 V C 0.898 176.932 176.094 -0.100 0.000 1.034 753 V CA 0.151 62.396 62.300 -0.091 0.000 1.045 753 V CB 1.174 32.952 31.823 -0.076 0.000 0.974 753 V HN 0.325 nan 8.190 nan 0.000 0.480 754 C N 6.278 125.536 119.300 -0.070 0.000 2.341 754 C HA 0.582 5.016 4.460 -0.043 0.000 0.338 754 C C 0.264 175.233 174.990 -0.036 0.000 1.257 754 C CA -1.088 57.892 59.018 -0.062 0.000 1.883 754 C CB 0.372 28.088 27.740 -0.040 0.000 2.334 754 C HN 0.838 nan 8.230 nan 0.000 0.524 755 K N 2.328 122.705 120.400 -0.039 0.000 2.471 755 K HA 0.493 4.787 4.320 -0.043 0.000 0.252 755 K C -1.135 175.459 176.600 -0.010 0.000 0.938 755 K CA -0.567 55.714 56.287 -0.010 0.000 0.796 755 K CB 1.979 34.477 32.500 -0.003 0.000 1.161 755 K HN 0.419 nan 8.250 nan 0.000 0.425 756 V N 2.698 122.613 119.914 0.001 0.000 2.585 756 V HA 0.028 4.122 4.120 -0.043 0.000 0.296 756 V C 0.654 176.760 176.094 0.020 0.000 1.035 756 V CA 0.275 62.551 62.300 -0.040 0.000 1.084 756 V CB 0.586 32.376 31.823 -0.055 0.000 0.953 756 V HN 1.011 nan 8.190 nan 0.000 0.483 757 S N 2.115 117.740 115.700 -0.125 0.000 2.900 757 S HA 0.651 5.095 4.470 -0.043 0.000 0.320 757 S C -0.395 173.980 174.600 -0.375 0.000 1.130 757 S CA -0.244 57.871 58.200 -0.141 0.000 0.863 757 S CB 1.491 64.681 63.200 -0.016 0.000 1.295 757 S HN 0.885 nan 8.310 nan 0.000 0.596 758 D N -0.426 119.834 120.400 -0.233 0.000 3.241 758 D HA -0.117 4.498 4.640 -0.043 0.000 0.248 758 D C -1.138 174.915 176.300 -0.411 0.000 1.093 758 D CA 0.538 54.424 54.000 -0.191 0.000 0.940 758 D CB -1.674 39.068 40.800 -0.097 0.000 0.980 758 D HN 0.440 nan 8.370 nan 0.000 0.421 782 I N 4.106 124.735 120.570 0.099 0.000 2.416 782 I HA 0.198 4.342 4.170 -0.043 0.000 0.288 782 I C -1.887 174.317 176.117 0.146 0.000 1.051 782 I CA -2.204 59.183 61.300 0.144 0.000 1.375 782 I CB 1.169 39.268 38.000 0.165 0.000 1.407 782 I HN -0.007 nan 8.210 nan 0.000 0.516 783 P HA 0.030 nan 4.420 nan 0.000 0.262 783 P C 0.972 178.484 177.300 0.353 0.000 1.455 783 P CA -0.038 63.229 63.100 0.277 0.000 1.217 783 P CB 0.210 32.050 31.700 0.232 0.000 1.625 784 I N 3.594 124.300 120.570 0.227 0.000 2.151 784 I HA -0.249 3.896 4.170 -0.043 0.000 0.243 784 I C 2.468 178.625 176.117 0.068 0.000 1.080 784 I CA 1.814 63.171 61.300 0.096 0.000 1.339 784 I CB -0.914 37.087 38.000 0.002 0.000 1.039 784 I HN 0.401 nan 8.210 nan 0.000 0.409 785 R N -0.223 120.314 120.500 0.061 0.000 2.280 785 R HA -0.141 4.173 4.340 -0.043 0.000 0.207 785 R C 1.567 177.814 176.300 -0.089 0.000 1.043 785 R CA 0.855 56.861 56.100 -0.158 0.000 1.006 785 R CB -0.459 29.637 30.300 -0.340 0.000 0.885 785 R HN 0.443 nan 8.270 nan 0.000 0.467 786 W N 1.660 123.085 121.300 0.208 0.000 3.177 786 W HA 0.222 4.886 4.660 0.008 0.000 0.309 786 W C -0.284 176.430 176.519 0.324 0.000 1.224 786 W CA -0.323 57.195 57.345 0.289 0.000 1.718 786 W CB 0.617 30.213 29.460 0.226 0.000 1.078 786 W HN -0.093 nan 8.180 nan 0.000 0.618 787 T N 1.206 115.952 114.554 0.320 0.000 2.829 787 T HA 0.532 4.856 4.350 -0.043 0.000 0.282 787 T C 0.310 174.794 174.700 -0.360 0.000 0.990 787 T CA -0.405 61.770 62.100 0.125 0.000 1.028 787 T CB 2.190 71.144 68.868 0.144 0.000 0.951 787 T HN -0.047 nan 8.240 nan 0.000 0.460 788 A N 4.928 127.442 122.820 -0.510 0.000 2.483 788 A HA 0.370 4.664 4.320 -0.043 0.000 0.238 788 A C -1.052 176.054 177.584 -0.797 0.000 1.070 788 A CA -1.093 50.298 52.037 -1.076 0.000 0.770 788 A CB -0.186 18.534 19.000 -0.467 0.000 1.008 788 A HN 0.531 nan 8.150 nan 0.000 0.497 789 P HA -0.255 nan 4.420 nan 0.000 0.216 789 P C 1.375 178.347 177.300 -0.547 0.000 1.157 789 P CA 1.894 64.637 63.100 -0.596 0.000 0.880 789 P CB 0.039 31.439 31.700 -0.501 0.000 0.791 790 E N 0.174 120.046 120.200 -0.547 0.000 2.208 790 E HA -0.119 4.206 4.350 -0.043 0.000 0.193 790 E C 1.856 178.024 176.600 -0.720 0.000 0.988 790 E CA 1.534 57.494 56.400 -0.733 0.000 0.828 790 E CB -1.068 28.394 29.700 -0.396 0.000 0.763 790 E HN 0.150 nan 8.360 nan 0.000 0.478 791 A N 1.680 124.199 122.820 -0.502 0.000 1.898 791 A HA -0.014 4.280 4.320 -0.043 0.000 0.216 791 A C 2.405 179.662 177.584 -0.545 0.000 1.181 791 A CA 1.150 52.841 52.037 -0.577 0.000 0.620 791 A CB -0.597 18.078 19.000 -0.540 0.000 0.819 791 A HN 0.239 nan 8.150 nan 0.000 0.442 792 I N -0.130 120.192 120.570 -0.413 0.000 2.179 792 I HA -0.293 3.852 4.170 -0.043 0.000 0.242 792 I C 2.991 178.920 176.117 -0.314 0.000 1.088 792 I CA 1.177 62.300 61.300 -0.296 0.000 1.357 792 I CB -0.342 37.506 38.000 -0.253 0.000 1.051 792 I HN 0.349 nan 8.210 nan 0.000 0.409 793 A N 0.673 123.212 122.820 -0.469 0.000 1.877 793 A HA -0.157 4.137 4.320 -0.043 0.000 0.216 793 A C 2.026 179.461 177.584 -0.249 0.000 1.186 793 A CA 1.579 53.345 52.037 -0.452 0.000 0.620 793 A CB -0.957 17.619 19.000 -0.707 0.000 0.822 793 A HN 0.482 nan 8.150 nan 0.000 0.443 794 F N -2.282 117.569 119.950 -0.166 0.000 2.727 794 F HA 0.289 4.791 4.527 -0.042 0.000 0.302 794 F C 1.165 176.864 175.800 -0.169 0.000 1.097 794 F CA -0.014 57.898 58.000 -0.147 0.000 1.330 794 F CB 0.154 39.069 39.000 -0.141 0.000 1.084 794 F HN 0.097 nan 8.300 nan 0.000 0.578 795 R N 2.035 122.464 120.500 -0.118 0.000 3.387 795 R HA -0.210 4.104 4.340 -0.043 0.000 0.254 795 R C -1.040 175.131 176.300 -0.215 0.000 1.006 795 R CA 0.662 56.653 56.100 -0.181 0.000 0.677 795 R CB -1.310 28.991 30.300 0.002 0.000 1.063 795 R HN 0.345 nan 8.270 nan 0.000 0.453 796 K N 0.145 120.323 120.400 -0.369 0.000 2.426 796 K HA 0.468 4.763 4.320 -0.043 0.000 0.251 796 K C -0.965 175.374 176.600 -0.434 0.000 0.941 796 K CA -0.645 55.507 56.287 -0.225 0.000 0.808 796 K CB 1.338 33.839 32.500 0.002 0.000 1.265 796 K HN -0.065 nan 8.250 nan 0.000 0.432 797 F N 0.360 120.342 119.950 0.054 0.000 2.551 797 F HA 0.452 4.985 4.527 0.009 0.000 0.316 797 F C 0.536 176.368 175.800 0.054 0.000 1.089 797 F CA -0.639 57.392 58.000 0.051 0.000 0.915 797 F CB 2.308 41.330 39.000 0.038 0.000 1.186 797 F HN 0.529 nan 8.300 nan 0.000 0.456 798 T N -2.658 112.042 114.554 0.243 0.000 2.838 798 T HA 0.330 4.655 4.350 -0.043 0.000 0.292 798 T C 0.533 175.356 174.700 0.205 0.000 1.113 798 T CA -0.661 61.544 62.100 0.177 0.000 1.008 798 T CB 1.484 70.430 68.868 0.130 0.000 1.259 798 T HN 0.336 nan 8.240 nan 0.000 0.520 799 S N 0.123 115.934 115.700 0.186 0.000 2.419 799 S HA -0.017 4.427 4.470 -0.043 0.000 0.233 799 S C 2.316 177.055 174.600 0.231 0.000 1.016 799 S CA 1.158 59.511 58.200 0.255 0.000 0.974 799 S CB -0.857 62.487 63.200 0.241 0.000 0.786 799 S HN 0.884 nan 8.310 nan 0.000 0.492 800 A N 1.551 124.459 122.820 0.148 0.000 2.015 800 A HA -0.058 4.236 4.320 -0.043 0.000 0.219 800 A C 2.298 179.994 177.584 0.186 0.000 1.163 800 A CA 1.657 53.760 52.037 0.109 0.000 0.646 800 A CB -0.662 18.389 19.000 0.086 0.000 0.806 800 A HN 0.609 nan 8.150 nan 0.000 0.448 801 S N -0.095 115.735 115.700 0.216 0.000 2.414 801 S HA -0.123 4.321 4.470 -0.043 0.000 0.227 801 S C 1.353 176.180 174.600 0.377 0.000 1.022 801 S CA 1.139 59.496 58.200 0.262 0.000 0.958 801 S CB -0.386 62.934 63.200 0.201 0.000 0.797 801 S HN 0.438 nan 8.310 nan 0.000 0.493 802 D N 2.591 123.220 120.400 0.382 0.000 2.144 802 D HA 0.055 4.669 4.640 -0.043 0.000 0.199 802 D C 2.249 178.892 176.300 0.572 0.000 0.984 802 D CA 1.377 55.662 54.000 0.474 0.000 0.834 802 D CB -0.676 40.415 40.800 0.485 0.000 0.955 802 D HN 0.528 nan 8.370 nan 0.000 0.465 803 A N 1.027 124.049 122.820 0.336 0.000 1.908 803 A HA -0.207 4.088 4.320 -0.043 0.000 0.218 803 A C 2.154 179.921 177.584 0.304 0.000 1.181 803 A CA 1.398 53.458 52.037 0.039 0.000 0.627 803 A CB -1.165 17.675 19.000 -0.267 0.000 0.818 803 A HN 0.448 nan 8.150 nan 0.000 0.445 804 W N 1.506 122.942 121.300 0.225 0.000 2.332 804 W HA -0.201 4.429 4.660 -0.049 0.000 0.321 804 W C 2.226 179.008 176.519 0.437 0.000 1.219 804 W CA 2.312 59.865 57.345 0.348 0.000 1.277 804 W CB -0.889 28.743 29.460 0.287 0.000 1.161 804 W HN 0.412 nan 8.180 nan 0.000 0.476 805 S N 0.098 116.260 115.700 0.771 0.000 2.374 805 S HA -0.320 4.124 4.470 -0.043 0.000 0.227 805 S C 1.512 176.419 174.600 0.511 0.000 1.037 805 S CA 1.950 60.541 58.200 0.651 0.000 1.024 805 S CB -1.319 62.210 63.200 0.548 0.000 0.861 805 S HN 0.455 nan 8.310 nan 0.000 0.456 806 Y N 2.482 123.008 120.300 0.377 0.000 2.165 806 Y HA -0.124 4.398 4.550 -0.047 0.000 0.286 806 Y C 2.416 178.429 175.900 0.189 0.000 1.155 806 Y CA 1.251 59.527 58.100 0.293 0.000 1.164 806 Y CB -0.978 37.722 38.460 0.401 0.000 0.978 806 Y HN 0.223 nan 8.280 nan 0.000 0.513 807 G N 0.892 109.782 108.800 0.151 0.000 2.469 807 G HA2 -0.273 3.661 3.960 -0.043 0.000 0.219 807 G HA3 -0.273 3.661 3.960 -0.043 0.000 0.219 807 G C 1.565 176.586 174.900 0.202 0.000 1.150 807 G CA 1.357 46.364 45.100 -0.155 0.000 0.763 807 G HN 0.417 nan 8.290 nan 0.000 0.561 808 I N 0.799 121.654 120.570 0.475 0.000 2.226 808 I HA -0.105 4.039 4.170 -0.043 0.000 0.245 808 I C 2.951 179.266 176.117 0.329 0.000 1.100 808 I CA 0.704 62.244 61.300 0.400 0.000 1.374 808 I CB -1.168 36.973 38.000 0.236 0.000 1.057 808 I HN 0.043 nan 8.210 nan 0.000 0.413 809 V N 0.960 121.007 119.914 0.221 0.000 2.295 809 V HA -0.298 3.797 4.120 -0.043 0.000 0.246 809 V C 2.676 178.735 176.094 -0.059 0.000 1.049 809 V CA 1.672 64.030 62.300 0.096 0.000 1.024 809 V CB -0.526 31.282 31.823 -0.024 0.000 0.648 809 V HN 0.330 nan 8.190 nan 0.000 0.447 810 M N -1.559 117.888 119.600 -0.255 0.000 2.089 810 M HA -0.301 4.154 4.480 -0.043 0.000 0.257 810 M C 2.071 178.360 176.300 -0.019 0.000 1.071 810 M CA 2.687 57.867 55.300 -0.199 0.000 1.096 810 M CB -0.653 31.808 32.600 -0.231 0.000 1.330 810 M HN 0.544 nan 8.290 nan 0.000 0.403 811 W N 1.642 122.918 121.300 -0.040 0.000 2.338 811 W HA -0.190 4.443 4.660 -0.045 0.000 0.304 811 W C 2.137 178.652 176.519 -0.008 0.000 1.212 811 W CA 1.877 59.240 57.345 0.029 0.000 1.264 811 W CB -0.118 29.432 29.460 0.150 0.000 1.142 811 W HN 0.217 nan 8.180 nan 0.000 0.512 812 E N -0.465 119.914 120.200 0.298 0.000 2.085 812 E HA -0.262 4.062 4.350 -0.043 0.000 0.194 812 E C 2.060 178.618 176.600 -0.070 0.000 0.994 812 E CA 1.979 58.473 56.400 0.157 0.000 0.801 812 E CB -0.625 29.244 29.700 0.280 0.000 0.743 812 E HN 0.171 nan 8.360 nan 0.000 0.453 813 V N 1.241 121.091 119.914 -0.106 0.000 2.261 813 V HA -0.258 3.836 4.120 -0.043 0.000 0.246 813 V C 2.180 178.022 176.094 -0.420 0.000 1.047 813 V CA 1.458 63.627 62.300 -0.219 0.000 1.015 813 V CB -0.300 31.419 31.823 -0.172 0.000 0.642 813 V HN 0.344 nan 8.190 nan 0.000 0.446 814 M N -0.268 119.110 119.600 -0.371 0.000 2.557 814 M HA 0.022 4.476 4.480 -0.043 0.000 0.259 814 M C 1.763 177.812 176.300 -0.418 0.000 1.086 814 M CA 1.021 56.078 55.300 -0.405 0.000 1.096 814 M CB -0.966 31.467 32.600 -0.279 0.000 1.424 814 M HN 0.322 nan 8.290 nan 0.000 0.488 815 S N -0.677 114.727 115.700 -0.494 0.000 2.572 815 S HA 0.218 4.662 4.470 -0.043 0.000 0.228 815 S C 0.040 174.609 174.600 -0.051 0.000 0.963 815 S CA -0.485 57.481 58.200 -0.389 0.000 0.939 815 S CB -0.385 62.293 63.200 -0.870 0.000 0.804 815 S HN 0.459 nan 8.310 nan 0.000 0.480 816 F N 1.591 121.455 119.950 -0.144 0.000 2.969 816 F HA -0.221 4.281 4.527 -0.042 0.000 0.273 816 F C 1.295 177.077 175.800 -0.031 0.000 0.986 816 F CA 0.662 58.623 58.000 -0.065 0.000 0.926 816 F CB -2.005 36.948 39.000 -0.079 0.000 0.887 816 F HN 0.408 nan 8.300 nan 0.000 0.816 817 G N -0.429 108.419 108.800 0.080 0.000 2.143 817 G HA2 -0.296 3.638 3.960 -0.043 0.000 0.248 817 G HA3 -0.296 3.638 3.960 -0.043 0.000 0.248 817 G C 0.068 175.057 174.900 0.149 0.000 0.991 817 G CA 0.146 45.324 45.100 0.130 0.000 0.689 817 G HN 0.659 nan 8.290 nan 0.000 0.522 818 E N 0.344 120.611 120.200 0.113 0.000 2.415 818 E HA 0.345 4.670 4.350 -0.043 0.000 0.262 818 E C 0.985 177.769 176.600 0.306 0.000 1.038 818 E CA -0.431 56.071 56.400 0.169 0.000 0.921 818 E CB 0.298 30.062 29.700 0.106 0.000 0.950 818 E HN 0.470 nan 8.360 nan 0.000 0.438 819 R N 4.620 125.284 120.500 0.274 0.000 2.442 819 R HA 0.167 4.481 4.340 -0.043 0.000 0.291 819 R C -2.085 174.335 176.300 0.199 0.000 1.069 819 R CA -1.491 54.761 56.100 0.254 0.000 1.022 819 R CB 0.223 30.637 30.300 0.191 0.000 0.976 819 R HN 0.382 nan 8.270 nan 0.000 0.443 820 P HA -0.057 nan 4.420 nan 0.000 0.264 820 P C -1.173 175.912 177.300 -0.359 0.000 1.193 820 P CA 0.425 63.205 63.100 -0.534 0.000 0.763 820 P CB 0.104 31.382 31.700 -0.703 0.000 0.810 821 Y N -1.365 118.662 120.300 -0.456 0.000 3.234 821 Y HA -0.299 4.221 4.550 -0.049 0.000 0.207 821 Y C 2.195 178.018 175.900 -0.127 0.000 1.316 821 Y CA 0.858 58.802 58.100 -0.260 0.000 1.309 821 Y CB -2.721 35.578 38.460 -0.268 0.000 1.408 821 Y HN 0.564 nan 8.280 nan 0.000 0.544 822 W N 1.422 122.743 121.300 0.035 0.000 2.246 822 W HA -0.403 4.232 4.660 -0.043 0.000 0.353 822 W C 1.836 178.393 176.519 0.064 0.000 1.487 822 W CA 2.814 60.210 57.345 0.085 0.000 1.470 822 W CB -0.975 28.552 29.460 0.112 0.000 1.050 822 W HN 0.588 nan 8.180 nan 0.000 0.471 823 D N -1.776 118.652 120.400 0.046 0.000 2.440 823 D HA 0.252 4.867 4.640 -0.043 0.000 0.216 823 D C 0.506 176.808 176.300 0.003 0.000 1.150 823 D CA 0.146 54.162 54.000 0.027 0.000 0.832 823 D CB -0.938 39.876 40.800 0.023 0.000 0.992 823 D HN 0.470 nan 8.370 nan 0.000 0.502 824 M N 1.136 120.735 119.600 -0.002 0.000 2.363 824 M HA 0.277 4.732 4.480 -0.043 0.000 0.343 824 M C 0.418 176.691 176.300 -0.044 0.000 1.165 824 M CA -0.709 54.565 55.300 -0.043 0.000 1.046 824 M CB 2.132 34.685 32.600 -0.077 0.000 1.648 824 M HN -0.083 nan 8.290 nan 0.000 0.452 825 S N 1.431 117.097 115.700 -0.058 0.000 2.600 825 S HA 0.178 4.622 4.470 -0.043 0.000 0.265 825 S C 0.758 175.304 174.600 -0.091 0.000 1.325 825 S CA -0.653 57.515 58.200 -0.054 0.000 1.002 825 S CB 0.538 63.709 63.200 -0.048 0.000 0.921 825 S HN 0.704 nan 8.310 nan 0.000 0.554 826 N N 1.139 119.796 118.700 -0.073 0.000 2.061 826 N HA -0.181 4.533 4.740 -0.043 0.000 0.193 826 N C 1.734 177.167 175.510 -0.128 0.000 1.030 826 N CA 1.779 54.769 53.050 -0.099 0.000 0.856 826 N CB -0.859 37.599 38.487 -0.048 0.000 1.023 826 N HN 0.787 nan 8.380 nan 0.000 0.424 827 Q N 1.215 120.956 119.800 -0.097 0.000 2.084 827 Q HA -0.103 4.211 4.340 -0.043 0.000 0.202 827 Q C 1.033 176.957 176.000 -0.127 0.000 0.978 827 Q CA 1.488 57.231 55.803 -0.101 0.000 0.844 827 Q CB -0.375 28.320 28.738 -0.073 0.000 0.898 827 Q HN 0.279 nan 8.270 nan 0.000 0.426 828 D N -0.955 119.366 120.400 -0.131 0.000 2.149 828 D HA -0.135 4.480 4.640 -0.043 0.000 0.198 828 D C 1.828 177.992 176.300 -0.227 0.000 0.990 828 D CA 1.296 55.201 54.000 -0.157 0.000 0.839 828 D CB -0.065 40.650 40.800 -0.142 0.000 0.948 828 D HN 0.174 nan 8.370 nan 0.000 0.460 829 V N 1.050 120.789 119.914 -0.292 0.000 2.307 829 V HA -0.190 3.905 4.120 -0.043 0.000 0.245 829 V C 2.515 178.388 176.094 -0.368 0.000 1.045 829 V CA 1.007 63.019 62.300 -0.480 0.000 1.024 829 V CB -0.299 31.106 31.823 -0.696 0.000 0.651 829 V HN 0.146 nan 8.190 nan 0.000 0.449 830 I N 0.513 120.921 120.570 -0.270 0.000 2.179 830 I HA -0.228 3.916 4.170 -0.043 0.000 0.242 830 I C 2.379 178.400 176.117 -0.160 0.000 1.088 830 I CA 1.471 62.646 61.300 -0.208 0.000 1.357 830 I CB -0.630 37.268 38.000 -0.171 0.000 1.051 830 I HN 0.327 nan 8.210 nan 0.000 0.409 831 N N 1.273 119.886 118.700 -0.145 0.000 2.061 831 N HA -0.194 4.521 4.740 -0.043 0.000 0.193 831 N C 1.907 177.357 175.510 -0.100 0.000 1.030 831 N CA 1.852 54.835 53.050 -0.112 0.000 0.856 831 N CB -0.552 37.870 38.487 -0.108 0.000 1.023 831 N HN 0.415 nan 8.380 nan 0.000 0.424 832 A N 1.183 123.921 122.820 -0.137 0.000 1.902 832 A HA -0.077 4.218 4.320 -0.043 0.000 0.217 832 A C 2.118 179.724 177.584 0.036 0.000 1.181 832 A CA 0.940 52.919 52.037 -0.096 0.000 0.623 832 A CB -0.427 18.427 19.000 -0.244 0.000 0.818 832 A HN 0.126 nan 8.150 nan 0.000 0.443 833 I N -0.015 120.548 120.570 -0.011 0.000 2.394 833 I HA -0.135 4.009 4.170 -0.043 0.000 0.251 833 I C 2.518 178.647 176.117 0.020 0.000 1.136 833 I CA 1.629 62.951 61.300 0.037 0.000 1.425 833 I CB -1.463 36.516 38.000 -0.037 0.000 1.079 833 I HN 0.486 nan 8.210 nan 0.000 0.425 834 E N 0.428 120.610 120.200 -0.030 0.000 2.204 834 E HA -0.162 4.162 4.350 -0.043 0.000 0.194 834 E C 1.669 178.271 176.600 0.003 0.000 0.989 834 E CA 0.714 57.097 56.400 -0.028 0.000 0.824 834 E CB -0.159 29.508 29.700 -0.055 0.000 0.756 834 E HN 0.520 nan 8.360 nan 0.000 0.477 835 Q N 0.161 119.972 119.800 0.019 0.000 2.247 835 Q HA 0.125 4.439 4.340 -0.043 0.000 0.205 835 Q C -0.173 175.871 176.000 0.074 0.000 0.896 835 Q CA 0.563 56.388 55.803 0.037 0.000 0.950 835 Q CB 0.405 29.160 28.738 0.028 0.000 1.054 835 Q HN 0.414 nan 8.270 nan 0.000 0.482 836 D N -0.635 119.816 120.400 0.085 0.000 3.012 836 D HA -0.239 4.375 4.640 -0.043 0.000 0.222 836 D C -0.290 176.079 176.300 0.116 0.000 1.167 836 D CA 0.662 54.720 54.000 0.097 0.000 0.854 836 D CB -1.913 38.930 40.800 0.073 0.000 1.107 836 D HN 0.469 nan 8.370 nan 0.000 0.421 837 Y N 1.300 121.613 120.300 0.021 0.000 2.497 837 Y HA 0.288 4.810 4.550 -0.046 0.000 0.334 837 Y C 0.572 176.480 175.900 0.014 0.000 1.199 837 Y CA 0.266 58.377 58.100 0.018 0.000 1.425 837 Y CB 0.542 39.003 38.460 0.003 0.000 1.291 837 Y HN -0.162 nan 8.280 nan 0.000 0.562 838 R N 5.570 125.615 120.500 -0.758 0.000 2.795 838 R HA 0.403 4.717 4.340 -0.043 0.000 0.275 838 R C -1.243 174.481 176.300 -0.959 0.000 0.981 838 R CA -1.252 54.456 56.100 -0.653 0.000 0.917 838 R CB 1.592 31.785 30.300 -0.177 0.000 1.202 838 R HN 0.842 nan 8.270 nan 0.000 0.469 839 L N 4.255 125.005 121.223 -0.790 0.000 2.485 839 L HA 0.138 4.452 4.340 -0.043 0.000 0.275 839 L C -1.548 175.310 176.870 -0.020 0.000 1.207 839 L CA -1.027 53.454 54.840 -0.598 0.000 0.855 839 L CB 0.259 41.635 42.059 -1.138 0.000 1.114 839 L HN 0.261 nan 8.230 nan 0.000 0.485 840 P HA 0.215 nan 4.420 nan 0.000 0.277 840 P C -2.683 174.569 177.300 -0.081 0.000 1.271 840 P CA -1.875 61.235 63.100 0.016 0.000 0.795 840 P CB -0.265 31.454 31.700 0.031 0.000 1.101 841 P HA 0.187 nan 4.420 nan 0.000 0.267 841 P C -2.358 174.852 177.300 -0.150 0.000 1.209 841 P CA -0.904 61.893 63.100 -0.504 0.000 0.763 841 P CB -1.155 30.272 31.700 -0.454 0.000 0.816 842 P HA 0.158 nan 4.420 nan 0.000 0.270 842 P C -2.318 174.902 177.300 -0.134 0.000 1.223 842 P CA -1.133 61.827 63.100 -0.234 0.000 0.785 842 P CB -1.200 30.218 31.700 -0.471 0.000 0.923 843 P HA -0.059 nan 4.420 nan 0.000 0.262 843 P C -0.204 177.075 177.300 -0.035 0.000 1.182 843 P CA 0.990 64.060 63.100 -0.051 0.000 0.761 843 P CB -0.053 31.626 31.700 -0.037 0.000 0.795 844 D N -1.193 119.191 120.400 -0.026 0.000 3.076 844 D HA -0.168 4.446 4.640 -0.043 0.000 0.218 844 D C -0.102 176.189 176.300 -0.014 0.000 1.156 844 D CA 0.593 54.587 54.000 -0.010 0.000 0.921 844 D CB -1.710 39.097 40.800 0.013 0.000 1.113 844 D HN 0.408 nan 8.370 nan 0.000 0.418 845 C N 1.718 120.994 119.300 -0.039 0.000 2.347 845 C HA 0.474 4.908 4.460 -0.043 0.000 0.353 845 C C -1.862 173.115 174.990 -0.021 0.000 1.273 845 C CA -1.534 57.457 59.018 -0.044 0.000 1.861 845 C CB -0.011 27.682 27.740 -0.079 0.000 2.420 845 C HN 0.017 nan 8.230 nan 0.000 0.542 846 P HA 0.125 nan 4.420 nan 0.000 0.266 846 P C 0.898 178.208 177.300 0.016 0.000 1.195 846 P CA 0.320 63.420 63.100 0.001 0.000 0.768 846 P CB 0.488 32.188 31.700 -0.001 0.000 0.838 847 T N 0.345 114.912 114.554 0.021 0.000 2.803 847 T HA -0.176 4.148 4.350 -0.043 0.000 0.269 847 T C 1.795 176.515 174.700 0.034 0.000 1.052 847 T CA 2.045 64.172 62.100 0.044 0.000 1.136 847 T CB -0.613 68.274 68.868 0.032 0.000 0.864 847 T HN 0.628 nan 8.240 nan 0.000 0.467 848 S N 1.801 117.506 115.700 0.009 0.000 2.382 848 S HA -0.013 4.431 4.470 -0.043 0.000 0.228 848 S C 2.062 176.647 174.600 -0.025 0.000 1.027 848 S CA 0.820 59.013 58.200 -0.011 0.000 0.991 848 S CB -0.785 62.408 63.200 -0.012 0.000 0.823 848 S HN 0.438 nan 8.310 nan 0.000 0.469 849 L N 0.706 121.921 121.223 -0.012 0.000 2.109 849 L HA -0.063 4.252 4.340 -0.043 0.000 0.207 849 L C 3.028 179.873 176.870 -0.043 0.000 1.086 849 L CA 1.726 56.548 54.840 -0.030 0.000 0.760 849 L CB -0.714 41.331 42.059 -0.024 0.000 0.910 849 L HN 0.522 nan 8.230 nan 0.000 0.437 850 H N -0.324 118.692 119.070 -0.090 0.000 2.389 850 H HA -0.189 4.341 4.556 -0.044 0.000 0.299 850 H C 2.245 177.482 175.328 -0.152 0.000 1.081 850 H CA 1.527 57.515 56.048 -0.101 0.000 1.345 850 H CB 0.454 30.197 29.762 -0.032 0.000 1.393 850 H HN 0.237 nan 8.280 nan 0.000 0.520 851 Q N 0.962 120.641 119.800 -0.202 0.000 2.135 851 Q HA -0.127 4.187 4.340 -0.043 0.000 0.204 851 Q C 2.395 178.219 176.000 -0.293 0.000 0.981 851 Q CA 1.299 56.951 55.803 -0.252 0.000 0.856 851 Q CB -0.523 28.147 28.738 -0.114 0.000 0.902 851 Q HN 0.451 nan 8.270 nan 0.000 0.425 852 L N -0.518 120.560 121.223 -0.242 0.000 2.083 852 L HA -0.082 4.233 4.340 -0.043 0.000 0.209 852 L C 1.968 178.585 176.870 -0.422 0.000 1.083 852 L CA 1.683 56.376 54.840 -0.245 0.000 0.752 852 L CB -0.428 41.545 42.059 -0.142 0.000 0.899 852 L HN 0.338 nan 8.230 nan 0.000 0.433 853 M N -1.314 117.933 119.600 -0.588 0.000 2.065 853 M HA -0.268 4.186 4.480 -0.043 0.000 0.259 853 M C 2.188 177.616 176.300 -1.453 0.000 1.069 853 M CA 1.940 56.544 55.300 -1.159 0.000 1.110 853 M CB -0.629 31.212 32.600 -1.266 0.000 1.328 853 M HN 0.241 nan 8.290 nan 0.000 0.405 854 L N -0.145 120.512 121.223 -0.943 0.000 2.131 854 L HA -0.235 4.080 4.340 -0.043 0.000 0.210 854 L C 1.978 178.639 176.870 -0.348 0.000 1.092 854 L CA 0.890 55.424 54.840 -0.510 0.000 0.759 854 L CB -0.930 40.921 42.059 -0.348 0.000 0.903 854 L HN 0.307 nan 8.230 nan 0.000 0.435 855 D N -0.271 119.921 120.400 -0.347 0.000 2.117 855 D HA -0.158 4.457 4.640 -0.043 0.000 0.197 855 D C 2.236 178.406 176.300 -0.217 0.000 0.987 855 D CA 1.305 55.173 54.000 -0.219 0.000 0.829 855 D CB -0.372 40.315 40.800 -0.188 0.000 0.961 855 D HN 0.367 nan 8.370 nan 0.000 0.460 856 C N 0.224 119.306 119.300 -0.364 0.000 2.419 856 C HA -0.108 4.326 4.460 -0.043 0.000 0.283 856 C C 1.495 176.359 174.990 -0.209 0.000 1.373 856 C CA -0.151 58.687 59.018 -0.300 0.000 1.781 856 C CB -0.963 26.543 27.740 -0.391 0.000 1.886 856 C HN 0.424 nan 8.230 nan 0.000 0.520 857 W N 1.037 122.093 121.300 -0.407 0.000 3.194 857 W HA 0.324 4.956 4.660 -0.048 0.000 0.408 857 W C 0.500 176.919 176.519 -0.167 0.000 1.072 857 W CA -0.868 56.023 57.345 -0.758 0.000 1.953 857 W CB -1.344 27.512 29.460 -1.008 0.000 1.091 857 W HN 0.473 nan 8.180 nan 0.000 0.699 858 Q N 0.562 120.466 119.800 0.174 0.000 2.337 858 Q HA -0.017 4.298 4.340 -0.043 0.000 0.270 858 Q C 1.793 177.985 176.000 0.320 0.000 1.002 858 Q CA 0.203 56.120 55.803 0.190 0.000 0.888 858 Q CB 1.849 30.644 28.738 0.095 0.000 1.222 858 Q HN -0.182 nan 8.270 nan 0.000 0.400 859 K N 2.320 122.876 120.400 0.261 0.000 2.032 859 K HA -0.164 4.130 4.320 -0.043 0.000 0.209 859 K C 0.289 176.972 176.600 0.138 0.000 1.048 859 K CA 1.828 58.240 56.287 0.207 0.000 0.927 859 K CB -0.255 32.320 32.500 0.126 0.000 0.712 859 K HN 0.786 nan 8.250 nan 0.000 0.441 860 D N 0.111 120.578 120.400 0.112 0.000 2.339 860 D HA 0.032 4.646 4.640 -0.043 0.000 0.256 860 D C 1.285 177.644 176.300 0.097 0.000 1.214 860 D CA -0.266 53.785 54.000 0.084 0.000 0.877 860 D CB 0.906 41.743 40.800 0.062 0.000 1.111 860 D HN 0.458 nan 8.370 nan 0.000 0.478 861 R N 3.043 123.599 120.500 0.094 0.000 2.189 861 R HA -0.074 4.240 4.340 -0.043 0.000 0.223 861 R C 0.728 177.069 176.300 0.069 0.000 1.092 861 R CA 1.047 57.208 56.100 0.102 0.000 0.989 861 R CB -0.381 29.976 30.300 0.095 0.000 0.876 861 R HN 0.323 nan 8.270 nan 0.000 0.457 862 N N 1.027 119.759 118.700 0.053 0.000 2.396 862 N HA -0.022 4.693 4.740 -0.043 0.000 0.180 862 N C 1.516 177.039 175.510 0.022 0.000 1.028 862 N CA 0.843 53.913 53.050 0.034 0.000 0.893 862 N CB 0.106 38.612 38.487 0.030 0.000 0.967 862 N HN 0.363 nan 8.380 nan 0.000 0.440 863 A N 0.848 123.686 122.820 0.030 0.000 2.169 863 A HA 0.085 4.380 4.320 -0.043 0.000 0.212 863 A C 0.871 178.455 177.584 0.000 0.000 1.153 863 A CA 0.139 52.186 52.037 0.016 0.000 0.756 863 A CB 0.059 19.074 19.000 0.026 0.000 0.813 863 A HN 0.147 nan 8.150 nan 0.000 0.471 864 R N 1.001 121.505 120.500 0.008 0.000 2.594 864 R HA 0.271 4.585 4.340 -0.043 0.000 0.272 864 R C -2.452 173.802 176.300 -0.077 0.000 1.074 864 R CA -1.577 54.507 56.100 -0.026 0.000 1.105 864 R CB 0.063 30.368 30.300 0.008 0.000 1.008 864 R HN 0.210 nan 8.270 nan 0.000 0.472 865 P HA 0.047 nan 4.420 nan 0.000 0.271 865 P C -0.648 176.515 177.300 -0.229 0.000 1.216 865 P CA 0.075 63.088 63.100 -0.145 0.000 0.771 865 P CB 0.691 32.299 31.700 -0.152 0.000 0.864 866 R N 1.595 121.990 120.500 -0.175 0.000 2.774 866 R HA 0.159 4.473 4.340 -0.043 0.000 0.269 866 R C 1.325 177.485 176.300 -0.233 0.000 1.068 866 R CA -0.160 55.820 56.100 -0.201 0.000 1.180 866 R CB -0.050 30.213 30.300 -0.061 0.000 1.077 866 R HN 0.422 nan 8.270 nan 0.000 0.513 867 F N 1.337 121.247 119.950 -0.067 0.000 2.234 867 F HA -0.071 4.427 4.527 -0.049 0.000 0.299 867 F C -0.636 175.106 175.800 -0.097 0.000 1.087 867 F CA 0.816 58.743 58.000 -0.122 0.000 1.340 867 F CB -0.918 38.005 39.000 -0.129 0.000 1.031 867 F HN 0.472 nan 8.300 nan 0.000 0.500 868 P HA -0.196 nan 4.420 nan 0.000 0.215 868 P C 1.120 178.427 177.300 0.012 0.000 1.153 868 P CA 1.667 64.797 63.100 0.050 0.000 0.853 868 P CB -0.106 31.618 31.700 0.040 0.000 0.788 869 Q N -0.842 118.948 119.800 -0.017 0.000 2.119 869 Q HA -0.078 4.237 4.340 -0.043 0.000 0.201 869 Q C 2.111 178.080 176.000 -0.052 0.000 0.972 869 Q CA 1.101 56.881 55.803 -0.038 0.000 0.847 869 Q CB -0.719 27.985 28.738 -0.057 0.000 0.903 869 Q HN 0.103 nan 8.270 nan 0.000 0.433 870 V N 0.313 120.179 119.914 -0.080 0.000 2.295 870 V HA -0.243 3.852 4.120 -0.043 0.000 0.246 870 V C 2.228 178.299 176.094 -0.038 0.000 1.049 870 V CA 1.499 63.746 62.300 -0.090 0.000 1.024 870 V CB -0.505 31.209 31.823 -0.181 0.000 0.648 870 V HN 0.189 nan 8.190 nan 0.000 0.447 871 V N 0.022 119.926 119.914 -0.016 0.000 2.343 871 V HA -0.252 3.842 4.120 -0.043 0.000 0.247 871 V C 2.571 178.667 176.094 0.005 0.000 1.051 871 V CA 2.381 64.684 62.300 0.004 0.000 1.036 871 V CB -0.698 31.137 31.823 0.019 0.000 0.654 871 V HN 0.576 nan 8.190 nan 0.000 0.451 872 S N 0.248 115.948 115.700 -0.000 0.000 2.382 872 S HA -0.179 4.265 4.470 -0.043 0.000 0.228 872 S C 2.193 176.790 174.600 -0.006 0.000 1.027 872 S CA 1.421 59.620 58.200 -0.002 0.000 0.991 872 S CB -0.486 62.711 63.200 -0.005 0.000 0.823 872 S HN 0.665 nan 8.310 nan 0.000 0.469 873 A N 1.402 124.214 122.820 -0.013 0.000 1.898 873 A HA 0.047 4.341 4.320 -0.043 0.000 0.216 873 A C 2.116 179.697 177.584 -0.006 0.000 1.181 873 A CA 1.030 53.057 52.037 -0.016 0.000 0.620 873 A CB -0.669 18.313 19.000 -0.030 0.000 0.819 873 A HN 0.443 nan 8.150 nan 0.000 0.442 874 L N -0.475 120.751 121.223 0.005 0.000 2.056 874 L HA -0.178 4.137 4.340 -0.043 0.000 0.207 874 L C 1.988 178.864 176.870 0.010 0.000 1.078 874 L CA 1.331 56.180 54.840 0.016 0.000 0.749 874 L CB -0.655 41.427 42.059 0.038 0.000 0.901 874 L HN 0.277 nan 8.230 nan 0.000 0.433 875 D N -0.298 120.107 120.400 0.008 0.000 2.178 875 D HA -0.155 4.459 4.640 -0.043 0.000 0.201 875 D C 2.359 178.660 176.300 0.003 0.000 0.980 875 D CA 0.849 54.853 54.000 0.006 0.000 0.842 875 D CB 0.034 40.838 40.800 0.006 0.000 0.948 875 D HN 0.053 nan 8.370 nan 0.000 0.472 876 K N -0.034 120.366 120.400 -0.000 0.000 2.025 876 K HA -0.008 4.286 4.320 -0.043 0.000 0.207 876 K C 2.396 178.995 176.600 -0.002 0.000 1.049 876 K CA 0.715 57.000 56.287 -0.002 0.000 0.933 876 K CB -0.442 32.055 32.500 -0.006 0.000 0.714 876 K HN 0.293 nan 8.250 nan 0.000 0.438 877 M N -0.313 119.286 119.600 -0.002 0.000 2.080 877 M HA -0.121 4.334 4.480 -0.043 0.000 0.260 877 M C 2.251 178.551 176.300 0.001 0.000 1.068 877 M CA 1.863 57.162 55.300 -0.001 0.000 1.109 877 M CB -0.639 31.960 32.600 -0.001 0.000 1.342 877 M HN 0.158 nan 8.290 nan 0.000 0.405 878 I N -0.531 120.040 120.570 0.003 0.000 2.163 878 I HA -0.324 3.820 4.170 -0.043 0.000 0.243 878 I C 2.615 178.734 176.117 0.003 0.000 1.085 878 I CA 1.326 62.628 61.300 0.004 0.000 1.347 878 I CB -0.303 37.700 38.000 0.004 0.000 1.044 878 I HN 0.148 nan 8.210 nan 0.000 0.408 879 R N 0.261 120.762 120.500 0.002 0.000 2.276 879 R HA 0.100 4.415 4.340 -0.043 0.000 0.203 879 R C 0.441 176.742 176.300 0.001 0.000 1.017 879 R CA 0.488 56.589 56.100 0.002 0.000 1.010 879 R CB -1.077 29.223 30.300 0.001 0.000 0.900 879 R HN 0.488 nan 8.270 nan 0.000 0.469 880 N N 0.609 119.309 118.700 0.001 0.000 2.723 880 N HA 0.164 4.878 4.740 -0.043 0.000 0.290 880 N C -2.472 173.039 175.510 0.002 0.000 1.882 880 N CA -1.065 51.986 53.050 0.001 0.000 0.851 880 N CB 1.779 40.266 38.487 -0.000 0.000 1.234 880 N HN 0.231 nan 8.380 nan 0.000 0.491 881 P HA 0.084 nan 4.420 nan 0.000 0.245 881 P C 1.099 178.402 177.300 0.005 0.000 1.212 881 P CA 0.211 63.313 63.100 0.004 0.000 0.774 881 P CB 0.323 32.026 31.700 0.006 0.000 0.999 882 A N 1.343 124.165 122.820 0.004 0.000 2.019 882 A HA -0.138 4.156 4.320 -0.043 0.000 0.219 882 A C 2.334 179.920 177.584 0.003 0.000 1.164 882 A CA 1.853 53.892 52.037 0.003 0.000 0.644 882 A CB -1.406 17.595 19.000 0.003 0.000 0.805 882 A HN 0.386 nan 8.150 nan 0.000 0.449 883 S N -0.461 115.240 115.700 0.001 0.000 2.500 883 S HA 0.020 4.464 4.470 -0.043 0.000 0.239 883 S C 1.180 175.780 174.600 0.001 0.000 0.989 883 S CA 1.135 59.335 58.200 0.000 0.000 0.951 883 S CB -0.458 62.741 63.200 -0.002 0.000 0.759 883 S HN 0.457 nan 8.310 nan 0.000 0.523 884 L N 0.158 121.383 121.223 0.003 0.000 2.818 884 L HA 0.333 4.647 4.340 -0.043 0.000 0.243 884 L C 0.742 177.616 176.870 0.007 0.000 1.185 884 L CA -0.341 54.501 54.840 0.004 0.000 0.988 884 L CB 0.055 42.117 42.059 0.005 0.000 1.292 884 L HN 0.062 nan 8.230 nan 0.000 0.519 885 K N 0.000 120.403 120.400 0.006 0.000 2.780 885 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 885 K CA 0.000 56.291 56.287 0.006 0.000 0.838 885 K CB 0.000 32.503 32.500 0.004 0.000 1.064 885 K HN 0.000 nan 8.250 nan 0.000 0.543