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 2qof_1_A DATA FIRST_RESID 595 DATA SEQUENCE TFVDPXXXXX XXQTVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FXXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITSA DATA SEQUENCE XXXXSNLLLD QS 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 595 T HA 0.000 nan 4.350 nan 0.000 0.228 595 T C 0.000 174.755 174.700 0.091 0.000 1.109 595 T CA 0.000 62.144 62.100 0.073 0.000 1.349 595 T CB 0.000 68.900 68.868 0.054 0.000 0.612 596 F N 3.655 123.613 119.950 0.014 0.000 2.471 596 F HA 0.583 5.110 4.527 -0.000 0.000 0.353 596 F C -0.405 175.385 175.800 -0.017 0.000 1.113 596 F CA -0.134 57.858 58.000 -0.013 0.000 1.262 596 F CB 0.569 39.670 39.000 0.169 0.000 1.146 596 F HN 0.349 nan 8.300 nan 0.000 0.578 597 V N 6.168 125.502 119.914 -0.968 0.000 2.409 597 V HA 0.145 4.265 4.120 0.000 0.000 0.291 597 V C -0.356 175.055 176.094 -1.139 0.000 1.020 597 V CA -1.068 60.794 62.300 -0.730 0.000 0.848 597 V CB 1.405 33.047 31.823 -0.301 0.000 0.990 597 V HN 0.689 nan 8.190 nan 0.000 0.430 598 D N 6.500 126.492 120.400 -0.680 0.000 2.401 598 D HA 0.236 4.876 4.640 0.000 0.000 0.254 598 D C -1.899 174.283 176.300 -0.197 0.000 1.192 598 D CA -0.496 53.297 54.000 -0.345 0.000 0.885 598 D CB 1.739 42.538 40.800 -0.003 0.000 1.147 598 D HN 0.372 nan 8.370 nan 0.000 0.478 608 T N 0.662 115.184 114.554 -0.052 0.000 3.781 608 T HA 0.246 4.596 4.350 0.000 0.000 0.286 608 T C 1.112 175.760 174.700 -0.088 0.000 1.277 608 T CA 0.242 62.296 62.100 -0.076 0.000 1.136 608 T CB -0.072 68.726 68.868 -0.116 0.000 1.202 608 T HN 0.108 nan 8.240 nan 0.000 0.884 609 V N 4.368 124.191 119.914 -0.152 0.000 2.515 609 V HA -0.056 4.064 4.120 0.000 0.000 0.250 609 V C 2.031 178.005 176.094 -0.200 0.000 1.058 609 V CA 1.584 63.769 62.300 -0.193 0.000 1.064 609 V CB -0.592 31.051 31.823 -0.299 0.000 0.675 609 V HN 0.864 nan 8.190 nan 0.000 0.461 610 H N -0.341 118.685 119.070 -0.074 0.000 2.547 610 H HA -0.013 4.543 4.556 0.000 0.000 0.272 610 H C 2.164 177.393 175.328 -0.166 0.000 0.989 610 H CA 1.206 57.198 56.048 -0.093 0.000 1.214 610 H CB 0.077 29.792 29.762 -0.078 0.000 1.389 610 H HN 0.651 nan 8.280 nan 0.000 0.577 611 E N 0.188 120.284 120.200 -0.173 0.000 2.110 611 E HA -0.139 4.211 4.350 0.000 0.000 0.193 611 E C 0.339 176.547 176.600 -0.652 0.000 0.988 611 E CA 1.001 57.105 56.400 -0.493 0.000 0.804 611 E CB 0.151 29.394 29.700 -0.761 0.000 0.745 611 E HN 0.263 nan 8.360 nan 0.000 0.458 612 F N -0.855 119.050 119.950 -0.074 0.000 2.746 612 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 612 F C -0.001 175.745 175.800 -0.090 0.000 1.097 612 F CA -0.203 57.736 58.000 -0.102 0.000 1.195 612 F CB 1.281 40.183 39.000 -0.163 0.000 1.056 612 F HN -0.065 nan 8.300 nan 0.000 0.562 613 A N 0.578 123.439 122.820 0.068 0.000 2.374 613 A HA 0.615 4.935 4.320 0.000 0.000 0.305 613 A C -0.366 177.267 177.584 0.082 0.000 1.053 613 A CA -0.822 51.240 52.037 0.043 0.000 0.726 613 A CB 0.926 19.919 19.000 -0.011 0.000 1.229 613 A HN 0.121 nan 8.150 nan 0.000 0.431 614 K N 1.463 121.896 120.400 0.055 0.000 2.412 614 K HA 0.199 4.519 4.320 0.000 0.000 0.281 614 K C -0.197 176.452 176.600 0.083 0.000 1.027 614 K CA -0.009 56.309 56.287 0.051 0.000 0.989 614 K CB 0.745 33.258 32.500 0.022 0.000 0.935 614 K HN 0.694 nan 8.250 nan 0.000 0.475 615 E N 3.943 124.191 120.200 0.079 0.000 2.180 615 E HA 0.079 4.429 4.350 0.000 0.000 0.283 615 E C -0.981 175.637 176.600 0.029 0.000 1.061 615 E CA -0.107 56.341 56.400 0.079 0.000 0.861 615 E CB 0.260 29.952 29.700 -0.013 0.000 1.056 615 E HN 0.339 nan 8.360 nan 0.000 0.407 616 L N 3.361 124.607 121.223 0.038 0.000 2.375 616 L HA 0.306 4.646 4.340 0.000 0.000 0.271 616 L C 0.373 177.254 176.870 0.018 0.000 1.107 616 L CA -0.818 54.035 54.840 0.022 0.000 0.806 616 L CB 0.924 42.998 42.059 0.025 0.000 1.146 616 L HN 0.544 nan 8.230 nan 0.000 0.447 617 D N 1.404 121.810 120.400 0.010 0.000 2.317 617 D HA 0.199 4.839 4.640 0.000 0.000 0.252 617 D C 0.710 177.017 176.300 0.012 0.000 1.174 617 D CA -0.129 53.876 54.000 0.008 0.000 0.866 617 D CB 1.985 42.786 40.800 0.001 0.000 1.127 617 D HN 0.595 nan 8.370 nan 0.000 0.467 618 A N 3.058 125.888 122.820 0.016 0.000 2.076 618 A HA -0.163 4.157 4.320 0.000 0.000 0.220 618 A C 1.966 179.558 177.584 0.013 0.000 1.160 618 A CA 1.939 53.987 52.037 0.018 0.000 0.653 618 A CB -0.751 18.262 19.000 0.021 0.000 0.801 618 A HN 0.700 nan 8.150 nan 0.000 0.455 619 T N -2.821 111.739 114.554 0.009 0.000 3.051 619 T HA -0.059 4.291 4.350 0.000 0.000 0.269 619 T C 1.091 175.794 174.700 0.004 0.000 1.127 619 T CA 1.485 63.588 62.100 0.006 0.000 1.107 619 T CB -0.685 68.185 68.868 0.004 0.000 0.898 619 T HN 0.619 nan 8.240 nan 0.000 0.517 620 N N 0.098 118.801 118.700 0.005 0.000 2.336 620 N HA 0.335 5.075 4.740 0.000 0.000 0.189 620 N C -0.357 175.156 175.510 0.005 0.000 1.113 620 N CA -0.066 52.986 53.050 0.003 0.000 0.858 620 N CB 0.223 38.712 38.487 0.003 0.000 0.970 620 N HN 0.448 nan 8.380 nan 0.000 0.471 621 I N 0.852 121.427 120.570 0.008 0.000 2.354 621 I HA 0.231 4.401 4.170 0.000 0.000 0.292 621 I C -0.322 175.800 176.117 0.008 0.000 0.989 621 I CA -0.639 60.667 61.300 0.010 0.000 1.188 621 I CB 1.519 39.531 38.000 0.019 0.000 1.342 621 I HN -0.037 nan 8.210 nan 0.000 0.457 622 S N 6.526 122.228 115.700 0.003 0.000 2.542 622 S HA 0.727 5.197 4.470 0.000 0.000 0.293 622 S C -0.755 173.846 174.600 0.000 0.000 1.089 622 S CA -0.825 57.376 58.200 0.001 0.000 0.961 622 S CB 1.946 65.142 63.200 -0.006 0.000 1.062 622 S HN 0.436 nan 8.310 nan 0.000 0.483 623 I N 2.181 122.754 120.570 0.005 0.000 2.354 623 I HA 0.347 4.517 4.170 0.000 0.000 0.292 623 I C -0.257 175.861 176.117 0.002 0.000 0.989 623 I CA -0.551 60.754 61.300 0.009 0.000 1.188 623 I CB 1.629 39.641 38.000 0.020 0.000 1.342 623 I HN 0.706 nan 8.210 nan 0.000 0.457 624 D N 4.072 124.469 120.400 -0.005 0.000 2.423 624 D HA 0.118 4.758 4.640 0.000 0.000 0.212 624 D C 0.294 176.597 176.300 0.004 0.000 1.060 624 D CA 0.691 54.685 54.000 -0.010 0.000 0.872 624 D CB 0.686 41.465 40.800 -0.036 0.000 1.012 624 D HN 0.357 nan 8.370 nan 0.000 0.503 625 K N 0.683 121.093 120.400 0.017 0.000 2.575 625 K HA 0.311 4.631 4.320 0.000 0.000 0.255 625 K C -1.804 174.822 176.600 0.045 0.000 0.953 625 K CA -0.416 55.890 56.287 0.033 0.000 0.840 625 K CB 2.140 34.665 32.500 0.042 0.000 1.303 625 K HN -0.308 nan 8.250 nan 0.000 0.438 626 V N 4.776 124.716 119.914 0.043 0.000 2.383 626 V HA 0.140 4.260 4.120 0.000 0.000 0.275 626 V C 1.099 177.225 176.094 0.053 0.000 1.036 626 V CA -0.527 61.802 62.300 0.047 0.000 0.889 626 V CB 1.267 33.113 31.823 0.039 0.000 0.985 626 V HN 0.704 nan 8.190 nan 0.000 0.459 627 V N 3.756 123.708 119.914 0.062 0.000 2.500 627 V HA 0.427 4.547 4.120 0.000 0.000 0.243 627 V C 1.246 177.373 176.094 0.054 0.000 1.039 627 V CA 1.740 64.078 62.300 0.065 0.000 1.053 627 V CB -0.409 31.460 31.823 0.076 0.000 0.695 627 V HN 1.161 nan 8.190 nan 0.000 0.463 628 G N -1.107 107.723 108.800 0.051 0.000 2.334 628 G HA2 0.440 4.400 3.960 0.000 0.000 0.249 628 G HA3 0.440 4.400 3.960 0.000 0.000 0.249 628 G C -0.970 173.957 174.900 0.044 0.000 1.327 628 G CA -0.186 44.940 45.100 0.043 0.000 0.979 628 G HN 0.634 nan 8.290 nan 0.000 0.471 629 A N -0.621 122.221 122.820 0.036 0.000 2.316 629 A HA 0.886 5.206 4.320 0.000 0.000 0.284 629 A C 0.744 178.351 177.584 0.038 0.000 1.115 629 A CA 0.862 52.918 52.037 0.032 0.000 0.812 629 A CB 0.869 19.880 19.000 0.018 0.000 1.064 629 A HN 2.210 nan 8.150 nan 0.000 0.489 630 G N -0.749 108.079 108.800 0.046 0.000 3.013 630 G HA2 0.455 4.415 3.960 0.000 0.000 0.278 630 G HA3 0.455 4.415 3.960 0.000 0.000 0.278 630 G C 0.487 175.390 174.900 0.004 0.000 1.353 630 G CA 0.172 45.306 45.100 0.057 0.000 1.043 630 G HN 0.786 nan 8.290 nan 0.000 0.523 631 E N -1.129 119.050 120.200 -0.035 0.000 2.085 631 E HA -0.106 4.244 4.350 0.000 0.000 0.194 631 E C 1.176 177.538 176.600 -0.397 0.000 0.994 631 E CA 1.366 57.605 56.400 -0.269 0.000 0.801 631 E CB -0.102 29.337 29.700 -0.435 0.000 0.743 631 E HN 0.393 nan 8.360 nan 0.000 0.453 632 F N -1.171 118.809 119.950 0.050 0.000 2.678 632 F HA 0.381 4.909 4.527 0.000 0.000 0.305 632 F C 0.915 176.630 175.800 -0.142 0.000 1.090 632 F CA 0.377 58.353 58.000 -0.040 0.000 1.272 632 F CB 1.666 40.641 39.000 -0.041 0.000 1.060 632 F HN 0.148 nan 8.300 nan 0.000 0.576 633 G N -0.463 108.369 108.800 0.054 0.000 2.455 633 G HA2 0.114 4.074 3.960 0.000 0.000 0.223 633 G HA3 0.114 4.074 3.960 0.000 0.000 0.223 633 G C -1.273 173.648 174.900 0.035 0.000 1.226 633 G CA -0.948 44.154 45.100 0.004 0.000 0.948 633 G HN -0.062 nan 8.290 nan 0.000 0.478 634 E N -0.981 119.238 120.200 0.031 0.000 2.318 634 E HA 0.561 4.911 4.350 0.000 0.000 0.265 634 E C -0.801 175.849 176.600 0.084 0.000 1.069 634 E CA -0.506 55.924 56.400 0.051 0.000 0.893 634 E CB 2.245 31.970 29.700 0.041 0.000 1.076 634 E HN 0.274 nan 8.360 nan 0.000 0.414 635 V N 1.842 121.806 119.914 0.082 0.000 2.588 635 V HA 0.378 4.498 4.120 0.000 0.000 0.304 635 V C -0.070 176.074 176.094 0.085 0.000 1.042 635 V CA -0.634 61.724 62.300 0.098 0.000 0.877 635 V CB 0.963 32.844 31.823 0.096 0.000 0.996 635 V HN 0.987 nan 8.190 nan 0.000 0.425 636 C N 2.139 121.494 119.300 0.092 0.000 3.316 636 C HA 1.022 5.482 4.460 0.000 0.000 0.360 636 C C -0.163 174.886 174.990 0.099 0.000 1.560 636 C CA -0.357 58.711 59.018 0.083 0.000 1.229 636 C CB 1.476 29.255 27.740 0.065 0.000 1.823 636 C HN 1.019 nan 8.230 nan 0.000 0.440 637 S N -0.292 115.458 115.700 0.085 0.000 2.618 637 S HA 1.025 5.495 4.470 0.000 0.000 0.277 637 S C -0.362 174.244 174.600 0.010 0.000 1.138 637 S CA 0.222 58.469 58.200 0.080 0.000 0.844 637 S CB 1.403 64.688 63.200 0.142 0.000 1.127 637 S HN 2.718 nan 8.310 nan 0.000 0.474 638 G N 0.487 109.263 108.800 -0.040 0.000 2.435 638 G HA2 0.552 4.512 3.960 0.000 0.000 0.228 638 G HA3 0.552 4.512 3.960 0.000 0.000 0.228 638 G C -2.001 172.849 174.900 -0.084 0.000 1.198 638 G CA -0.843 44.223 45.100 -0.056 0.000 0.948 638 G HN 0.684 nan 8.290 nan 0.000 0.487 639 R N -0.653 119.817 120.500 -0.050 0.000 2.744 639 R HA 0.705 5.045 4.340 0.000 0.000 0.279 639 R C -1.739 174.549 176.300 -0.020 0.000 0.977 639 R CA -0.733 55.339 56.100 -0.047 0.000 0.906 639 R CB 1.902 32.173 30.300 -0.048 0.000 1.197 639 R HN 0.574 nan 8.270 nan 0.000 0.463 640 L N 1.306 122.520 121.223 -0.014 0.000 2.356 640 L HA 0.474 4.814 4.340 0.000 0.000 0.277 640 L C -0.574 176.293 176.870 -0.005 0.000 0.996 640 L CA -0.389 54.449 54.840 -0.003 0.000 0.822 640 L CB 1.574 43.636 42.059 0.006 0.000 1.256 640 L HN 0.481 nan 8.230 nan 0.000 0.413 641 K N 5.042 125.440 120.400 -0.004 0.000 2.262 641 K HA 0.509 4.829 4.320 0.000 0.000 0.282 641 K C -0.828 175.770 176.600 -0.002 0.000 1.066 641 K CA -0.428 55.856 56.287 -0.004 0.000 0.901 641 K CB 0.516 33.013 32.500 -0.004 0.000 1.089 641 K HN 0.701 nan 8.250 nan 0.000 0.476 642 L N 5.914 127.135 121.223 -0.003 0.000 2.475 642 L HA 0.223 4.563 4.340 0.000 0.000 0.253 642 L C -1.445 175.423 176.870 -0.003 0.000 1.198 642 L CA -1.992 52.847 54.840 -0.002 0.000 0.814 642 L CB 0.500 42.558 42.059 -0.002 0.000 1.134 642 L HN 0.586 nan 8.230 nan 0.000 0.478 643 P HA -0.144 nan 4.420 nan 0.000 0.218 643 P C 1.265 178.562 177.300 -0.006 0.000 1.148 643 P CA 1.081 64.178 63.100 -0.005 0.000 0.822 643 P CB 0.126 31.822 31.700 -0.007 0.000 0.784 644 S N -1.678 114.019 115.700 -0.005 0.000 2.607 644 S HA 0.042 4.512 4.470 0.000 0.000 0.224 644 S C 0.842 175.439 174.600 -0.005 0.000 0.969 644 S CA 0.286 58.483 58.200 -0.005 0.000 0.927 644 S CB -0.721 62.476 63.200 -0.005 0.000 0.772 644 S HN -0.015 nan 8.310 nan 0.000 0.533 645 K N -0.626 119.771 120.400 -0.005 0.000 3.583 645 K HA -0.170 4.150 4.320 0.000 0.000 0.287 645 K C 0.129 176.725 176.600 -0.005 0.000 1.269 645 K CA 1.341 57.624 56.287 -0.005 0.000 0.998 645 K CB -2.022 30.475 32.500 -0.005 0.000 1.284 645 K HN 0.690 nan 8.250 nan 0.000 0.472 646 K N 2.113 122.509 120.400 -0.005 0.000 2.414 646 K HA 0.056 4.376 4.320 0.000 0.000 0.272 646 K C -0.458 176.138 176.600 -0.006 0.000 0.993 646 K CA 0.617 56.900 56.287 -0.006 0.000 0.964 646 K CB 0.393 32.890 32.500 -0.005 0.000 0.925 646 K HN 0.102 nan 8.250 nan 0.000 0.487 647 E N 3.978 124.173 120.200 -0.008 0.000 2.187 647 E HA 0.334 4.684 4.350 0.000 0.000 0.268 647 E C -0.667 175.925 176.600 -0.014 0.000 0.896 647 E CA -0.677 55.715 56.400 -0.012 0.000 0.766 647 E CB 1.377 31.068 29.700 -0.015 0.000 1.142 647 E HN 0.516 nan 8.360 nan 0.000 0.408 648 I N -1.629 118.932 120.570 -0.015 0.000 2.892 648 I HA 0.563 4.733 4.170 0.000 0.000 0.306 648 I C -0.249 175.848 176.117 -0.035 0.000 1.078 648 I CA -0.990 60.302 61.300 -0.014 0.000 1.032 648 I CB 2.191 40.194 38.000 0.005 0.000 1.229 648 I HN 0.177 nan 8.210 nan 0.000 0.435 649 S N 2.778 118.443 115.700 -0.057 0.000 2.565 649 S HA 0.588 5.058 4.470 0.000 0.000 0.276 649 S C -0.117 174.476 174.600 -0.012 0.000 1.326 649 S CA -0.554 57.561 58.200 -0.142 0.000 1.045 649 S CB 1.286 64.257 63.200 -0.382 0.000 0.918 649 S HN 0.651 nan 8.310 nan 0.000 0.505 650 V N -0.679 119.229 119.914 -0.009 0.000 3.049 650 V HA 0.961 5.081 4.120 0.000 0.000 0.309 650 V C -0.335 175.854 176.094 0.159 0.000 1.148 650 V CA -1.445 60.915 62.300 0.101 0.000 0.990 650 V CB 1.366 33.223 31.823 0.056 0.000 1.039 650 V HN 0.918 nan 8.190 nan 0.000 0.430 651 A N 3.383 126.320 122.820 0.194 0.000 2.327 651 A HA 0.908 5.228 4.320 0.000 0.000 0.283 651 A C -0.474 177.178 177.584 0.113 0.000 1.127 651 A CA -0.509 51.631 52.037 0.171 0.000 0.810 651 A CB 0.235 19.321 19.000 0.143 0.000 1.066 651 A HN 0.935 nan 8.150 nan 0.000 0.492 652 I N 1.928 122.564 120.570 0.109 0.000 2.582 652 I HA 0.410 4.580 4.170 0.000 0.000 0.292 652 I C -0.236 175.957 176.117 0.127 0.000 1.066 652 I CA -0.559 60.802 61.300 0.102 0.000 1.053 652 I CB 2.404 40.454 38.000 0.082 0.000 1.241 652 I HN 0.814 nan 8.210 nan 0.000 0.421 653 K N 2.918 123.419 120.400 0.168 0.000 2.426 653 K HA 0.796 5.116 4.320 0.000 0.000 0.251 653 K C -1.017 175.765 176.600 0.304 0.000 0.941 653 K CA -0.678 55.751 56.287 0.236 0.000 0.808 653 K CB 2.270 34.952 32.500 0.303 0.000 1.265 653 K HN 0.588 nan 8.250 nan 0.000 0.432 654 T N -0.445 114.203 114.554 0.157 0.000 2.912 654 T HA 0.422 4.772 4.350 0.000 0.000 0.288 654 T C -0.499 173.992 174.700 -0.348 0.000 1.030 654 T CA -1.052 61.044 62.100 -0.007 0.000 1.020 654 T CB 1.251 70.116 68.868 -0.005 0.000 1.056 654 T HN 0.494 nan 8.240 nan 0.000 0.480 655 L N 2.882 123.745 121.223 -0.599 0.000 2.290 655 L HA 0.413 4.753 4.340 0.000 0.000 0.284 655 L C 0.575 177.298 176.870 -0.245 0.000 1.078 655 L CA -0.527 53.868 54.840 -0.742 0.000 0.815 655 L CB 0.432 41.939 42.059 -0.920 0.000 1.162 655 L HN 0.884 nan 8.230 nan 0.000 0.435 656 K N 3.811 124.146 120.400 -0.108 0.000 2.518 656 K HA 0.173 4.493 4.320 0.000 0.000 0.276 656 K C -0.573 176.100 176.600 0.123 0.000 0.974 656 K CA -0.657 55.642 56.287 0.020 0.000 0.986 656 K CB 0.103 32.629 32.500 0.043 0.000 0.901 656 K HN 0.398 nan 8.250 nan 0.000 0.497 657 V N 2.294 122.260 119.914 0.087 0.000 2.655 657 V HA 0.178 4.298 4.120 0.000 0.000 0.300 657 V C 1.423 177.543 176.094 0.044 0.000 1.044 657 V CA 1.130 63.483 62.300 0.088 0.000 1.095 657 V CB 0.303 32.150 31.823 0.040 0.000 0.952 657 V HN 1.094 nan 8.190 nan 0.000 0.485 658 G N 3.632 112.401 108.800 -0.052 0.000 2.176 658 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 658 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 658 G C -0.091 174.735 174.900 -0.124 0.000 1.024 658 G CA 0.301 45.316 45.100 -0.142 0.000 0.755 658 G HN 1.309 nan 8.290 nan 0.000 0.507 659 Y N 0.574 120.869 120.300 -0.008 0.000 2.652 659 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 659 Y C 1.068 176.976 175.900 0.014 0.000 1.254 659 Y CA -0.469 57.633 58.100 0.003 0.000 1.480 659 Y CB 0.020 38.467 38.460 -0.022 0.000 1.345 659 Y HN 0.495 nan 8.280 nan 0.000 0.617 660 T N -0.960 113.702 114.554 0.181 0.000 2.849 660 T HA 0.147 4.497 4.350 0.000 0.000 0.284 660 T C 0.791 175.634 174.700 0.237 0.000 1.004 660 T CA -0.221 61.955 62.100 0.126 0.000 1.021 660 T CB 1.529 70.458 68.868 0.102 0.000 1.013 660 T HN 0.852 nan 8.240 nan 0.000 0.527 661 E N 0.772 121.066 120.200 0.156 0.000 2.110 661 E HA -0.150 4.200 4.350 0.000 0.000 0.193 661 E C 2.029 178.704 176.600 0.125 0.000 0.988 661 E CA 1.603 58.099 56.400 0.159 0.000 0.804 661 E CB -0.295 29.463 29.700 0.096 0.000 0.745 661 E HN 0.808 nan 8.360 nan 0.000 0.458 662 K N -0.075 120.392 120.400 0.112 0.000 2.026 662 K HA -0.203 4.117 4.320 0.000 0.000 0.208 662 K C 2.268 178.945 176.600 0.128 0.000 1.048 662 K CA 1.639 57.989 56.287 0.104 0.000 0.929 662 K CB -0.099 32.462 32.500 0.103 0.000 0.713 662 K HN 0.167 nan 8.250 nan 0.000 0.439 663 Q N 0.029 119.939 119.800 0.183 0.000 2.096 663 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 663 Q C 2.268 178.265 176.000 -0.005 0.000 0.982 663 Q CA 1.739 57.682 55.803 0.234 0.000 0.850 663 Q CB -0.118 28.815 28.738 0.325 0.000 0.901 663 Q HN 0.292 nan 8.270 nan 0.000 0.422 664 R N 0.674 121.182 120.500 0.013 0.000 2.081 664 R HA -0.127 4.213 4.340 0.000 0.000 0.235 664 R C 2.181 178.433 176.300 -0.080 0.000 1.131 664 R CA 1.301 57.329 56.100 -0.120 0.000 0.960 664 R CB 0.054 30.287 30.300 -0.111 0.000 0.856 664 R HN 0.131 nan 8.270 nan 0.000 0.436 665 R N 0.141 120.621 120.500 -0.033 0.000 2.073 665 R HA -0.115 4.225 4.340 0.000 0.000 0.234 665 R C 1.827 178.080 176.300 -0.079 0.000 1.134 665 R CA 1.761 57.838 56.100 -0.039 0.000 0.952 665 R CB -0.266 30.036 30.300 0.003 0.000 0.850 665 R HN 0.326 nan 8.270 nan 0.000 0.433 666 D N 0.074 120.422 120.400 -0.087 0.000 2.117 666 D HA -0.159 4.481 4.640 0.000 0.000 0.198 666 D C 1.562 177.641 176.300 -0.369 0.000 0.982 666 D CA 0.907 54.840 54.000 -0.112 0.000 0.828 666 D CB -0.298 40.560 40.800 0.096 0.000 0.967 666 D HN 0.067 nan 8.370 nan 0.000 0.464 667 F N 1.385 120.792 119.950 -0.906 0.000 2.051 667 F HA -0.115 4.412 4.527 0.000 0.000 0.296 667 F C 2.103 177.661 175.800 -0.403 0.000 1.122 667 F CA 1.272 58.707 58.000 -0.943 0.000 1.201 667 F CB -0.400 38.065 39.000 -0.892 0.000 0.978 667 F HN -0.129 nan 8.300 nan 0.000 0.472 668 L N -0.175 120.866 121.223 -0.304 0.000 2.275 668 L HA -0.065 4.275 4.340 0.000 0.000 0.215 668 L C 2.719 179.444 176.870 -0.242 0.000 1.119 668 L CA 0.891 55.546 54.840 -0.307 0.000 0.790 668 L CB -1.465 40.493 42.059 -0.168 0.000 0.919 668 L HN 0.368 nan 8.230 nan 0.000 0.443 669 G N 0.015 108.707 108.800 -0.181 0.000 2.475 669 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 669 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 669 G C 1.431 176.275 174.900 -0.093 0.000 1.125 669 G CA 0.983 46.023 45.100 -0.101 0.000 0.755 669 G HN 0.482 nan 8.290 nan 0.000 0.565 670 E N 0.449 120.564 120.200 -0.142 0.000 2.085 670 E HA -0.053 4.297 4.350 0.000 0.000 0.194 670 E C 2.711 179.236 176.600 -0.124 0.000 0.994 670 E CA 1.150 57.496 56.400 -0.089 0.000 0.801 670 E CB -0.293 29.338 29.700 -0.114 0.000 0.743 670 E HN 0.358 nan 8.360 nan 0.000 0.453 671 A N 0.243 122.944 122.820 -0.199 0.000 1.930 671 A HA -0.115 4.205 4.320 0.000 0.000 0.217 671 A C 2.325 179.820 177.584 -0.148 0.000 1.175 671 A CA 1.560 53.491 52.037 -0.177 0.000 0.627 671 A CB -0.419 18.464 19.000 -0.196 0.000 0.815 671 A HN 0.281 nan 8.150 nan 0.000 0.443 672 S N -0.282 115.346 115.700 -0.120 0.000 2.419 672 S HA -0.057 4.413 4.470 0.000 0.000 0.233 672 S C 1.692 176.184 174.600 -0.180 0.000 1.016 672 S CA 1.364 59.525 58.200 -0.065 0.000 0.974 672 S CB -0.379 62.804 63.200 -0.028 0.000 0.786 672 S HN 0.569 nan 8.310 nan 0.000 0.492 673 I N 0.719 121.178 120.570 -0.185 0.000 2.364 673 I HA -0.047 4.123 4.170 0.000 0.000 0.241 673 I C 2.458 178.166 176.117 -0.681 0.000 1.082 673 I CA 0.803 61.938 61.300 -0.274 0.000 1.401 673 I CB -0.308 37.669 38.000 -0.039 0.000 1.126 673 I HN 0.252 nan 8.210 nan 0.000 0.429 674 M N 1.039 120.322 119.600 -0.528 0.000 2.108 674 M HA -0.172 4.308 4.480 0.000 0.000 0.261 674 M C 2.051 178.053 176.300 -0.497 0.000 1.066 674 M CA 2.284 57.222 55.300 -0.603 0.000 1.107 674 M CB -0.467 31.958 32.600 -0.292 0.000 1.356 674 M HN 0.310 nan 8.290 nan 0.000 0.406 675 G N -0.507 108.071 108.800 -0.371 0.000 2.559 675 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 675 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 675 G C 1.189 175.886 174.900 -0.338 0.000 1.126 675 G CA 0.323 45.284 45.100 -0.231 0.000 0.778 675 G HN 0.620 nan 8.290 nan 0.000 0.543 676 Q N -0.874 118.446 119.800 -0.800 0.000 2.435 676 Q HA 0.109 4.449 4.340 0.000 0.000 0.207 676 Q C -0.335 175.316 176.000 -0.582 0.000 0.956 676 Q CA 0.186 55.412 55.803 -0.960 0.000 0.917 676 Q CB 0.218 28.124 28.738 -1.387 0.000 0.997 676 Q HN 0.459 nan 8.270 nan 0.000 0.497 677 F N 0.369 120.231 119.950 -0.147 0.000 2.450 677 F HA 0.348 4.875 4.527 -0.000 0.000 0.332 677 F C -0.138 175.642 175.800 -0.034 0.000 1.093 677 F CA -2.120 55.897 58.000 0.028 0.000 1.003 677 F CB 1.310 40.279 39.000 -0.053 0.000 1.151 677 F HN -0.239 nan 8.300 nan 0.000 0.474 678 D N 1.643 122.135 120.400 0.154 0.000 2.336 678 D HA 0.193 4.833 4.640 0.000 0.000 0.248 678 D C -1.515 174.659 176.300 -0.210 0.000 1.326 678 D CA -0.060 53.929 54.000 -0.019 0.000 0.973 678 D CB 0.304 41.120 40.800 0.026 0.000 1.255 678 D HN 0.585 nan 8.370 nan 0.000 0.558 679 H N 3.515 122.358 119.070 -0.378 0.000 3.085 679 H HA 0.273 4.829 4.556 0.001 0.000 0.356 679 H C -2.368 172.807 175.328 -0.256 0.000 1.178 679 H CA -1.426 54.332 56.048 -0.484 0.000 1.214 679 H CB 2.677 31.851 29.762 -0.981 0.000 1.881 679 H HN 0.086 nan 8.280 nan 0.000 0.538 680 P HA -0.058 nan 4.420 nan 0.000 0.225 680 P C 0.349 177.629 177.300 -0.032 0.000 1.148 680 P CA 0.894 63.869 63.100 -0.208 0.000 0.779 680 P CB 0.536 32.075 31.700 -0.269 0.000 0.780 681 N N -0.342 118.476 118.700 0.197 0.000 2.273 681 N HA 0.217 4.957 4.740 0.000 0.000 0.231 681 N C 0.153 175.717 175.510 0.090 0.000 1.134 681 N CA 0.021 53.156 53.050 0.142 0.000 0.856 681 N CB 0.974 39.547 38.487 0.145 0.000 1.068 681 N HN 0.267 nan 8.380 nan 0.000 0.510 682 I N 1.403 122.027 120.570 0.090 0.000 2.436 682 I HA 0.291 4.461 4.170 0.000 0.000 0.289 682 I C 0.139 176.310 176.117 0.091 0.000 1.010 682 I CA -0.833 60.520 61.300 0.088 0.000 1.098 682 I CB 2.240 40.255 38.000 0.026 0.000 1.266 682 I HN -0.231 nan 8.210 nan 0.000 0.434 683 I N 5.362 126.021 120.570 0.149 0.000 2.821 683 I HA -0.058 4.112 4.170 0.000 0.000 0.294 683 I C 0.875 177.033 176.117 0.069 0.000 1.210 683 I CA 0.662 62.027 61.300 0.107 0.000 1.430 683 I CB -0.218 37.870 38.000 0.146 0.000 1.356 683 I HN 0.655 nan 8.210 nan 0.000 0.563 684 R N 5.900 126.419 120.500 0.033 0.000 2.340 684 R HA 0.275 4.615 4.340 0.000 0.000 0.300 684 R C -0.722 175.583 176.300 0.008 0.000 1.069 684 R CA -0.743 55.363 56.100 0.010 0.000 0.984 684 R CB 0.735 31.037 30.300 0.003 0.000 1.003 684 R HN 0.440 nan 8.270 nan 0.000 0.459 685 L N 4.665 125.878 121.223 -0.015 0.000 2.278 685 L HA 0.170 4.510 4.340 0.000 0.000 0.287 685 L C 0.672 177.538 176.870 -0.008 0.000 1.072 685 L CA 0.382 55.210 54.840 -0.021 0.000 0.819 685 L CB 1.277 43.303 42.059 -0.055 0.000 1.176 685 L HN 0.754 nan 8.230 nan 0.000 0.435 686 E N 3.664 123.866 120.200 0.003 0.000 2.158 686 E HA 0.259 4.609 4.350 0.000 0.000 0.191 686 E C 0.747 177.352 176.600 0.007 0.000 0.982 686 E CA 0.821 57.226 56.400 0.008 0.000 0.823 686 E CB 0.281 29.991 29.700 0.017 0.000 0.766 686 E HN 0.869 nan 8.360 nan 0.000 0.468 687 G N -0.367 108.435 108.800 0.004 0.000 2.343 687 G HA2 0.272 4.232 3.960 0.000 0.000 0.289 687 G HA3 0.272 4.232 3.960 0.000 0.000 0.289 687 G C -1.265 173.637 174.900 0.002 0.000 1.295 687 G CA -0.333 44.772 45.100 0.008 0.000 0.869 687 G HN 0.188 nan 8.290 nan 0.000 0.522 688 V N -2.844 117.080 119.914 0.017 0.000 3.040 688 V HA 0.925 5.045 4.120 0.000 0.000 0.312 688 V C -0.557 175.568 176.094 0.052 0.000 1.115 688 V CA -1.136 61.173 62.300 0.015 0.000 0.998 688 V CB 1.733 33.538 31.823 -0.030 0.000 1.042 688 V HN 1.180 nan 8.190 nan 0.000 0.433 689 V N 2.608 122.556 119.914 0.057 0.000 2.378 689 V HA 0.564 4.684 4.120 0.000 0.000 0.288 689 V C 0.941 177.072 176.094 0.063 0.000 1.016 689 V CA 0.565 62.903 62.300 0.064 0.000 0.840 689 V CB 1.094 32.950 31.823 0.054 0.000 0.994 689 V HN 1.220 nan 8.190 nan 0.000 0.431 690 T N 0.220 114.821 114.554 0.079 0.000 2.954 690 T HA 0.155 4.505 4.350 0.000 0.000 0.252 690 T C 1.109 175.852 174.700 0.071 0.000 0.983 690 T CA -0.201 61.938 62.100 0.066 0.000 0.941 690 T CB 0.094 69.005 68.868 0.073 0.000 1.141 690 T HN 0.438 nan 8.240 nan 0.000 0.500 691 K N 2.218 122.662 120.400 0.072 0.000 2.487 691 K HA 0.222 4.542 4.320 0.000 0.000 0.192 691 K C 0.388 177.014 176.600 0.043 0.000 1.027 691 K CA 0.259 56.578 56.287 0.054 0.000 1.054 691 K CB 0.222 32.743 32.500 0.036 0.000 0.824 691 K HN 0.563 nan 8.250 nan 0.000 0.510 692 S N 0.085 115.812 115.700 0.045 0.000 2.588 692 S HA 0.488 4.959 4.470 0.000 0.000 0.275 692 S C -1.079 173.549 174.600 0.047 0.000 1.130 692 S CA -1.174 57.051 58.200 0.042 0.000 0.855 692 S CB 2.193 65.413 63.200 0.034 0.000 1.116 692 S HN -0.066 nan 8.310 nan 0.000 0.472 693 K N 1.343 121.775 120.400 0.053 0.000 2.259 693 K HA 0.631 4.951 4.320 0.000 0.000 0.252 693 K C -2.593 174.037 176.600 0.049 0.000 0.936 693 K CA -1.805 54.519 56.287 0.062 0.000 0.810 693 K CB 1.079 33.644 32.500 0.108 0.000 1.143 693 K HN 0.568 nan 8.250 nan 0.000 0.427 694 P HA 0.119 nan 4.420 nan 0.000 0.275 694 P C -0.381 176.922 177.300 0.005 0.000 1.228 694 P CA -0.542 62.572 63.100 0.024 0.000 0.786 694 P CB 0.662 32.368 31.700 0.010 0.000 0.927 695 V N 3.328 123.214 119.914 -0.047 0.000 2.740 695 V HA 0.104 4.224 4.120 0.000 0.000 0.303 695 V C 0.812 176.953 176.094 0.078 0.000 1.054 695 V CA 0.497 62.787 62.300 -0.017 0.000 1.106 695 V CB -0.123 31.632 31.823 -0.113 0.000 0.957 695 V HN 0.558 nan 8.190 nan 0.000 0.486 696 M N 5.019 124.711 119.600 0.154 0.000 2.518 696 M HA 0.604 5.084 4.480 0.000 0.000 0.300 696 M C -1.164 175.239 176.300 0.172 0.000 1.175 696 M CA -0.422 55.000 55.300 0.204 0.000 0.890 696 M CB 2.649 35.316 32.600 0.111 0.000 1.710 696 M HN 0.381 nan 8.290 nan 0.000 0.453 697 I N 2.077 122.737 120.570 0.150 0.000 2.406 697 I HA 0.504 4.674 4.170 0.000 0.000 0.290 697 I C -1.006 175.129 176.117 0.031 0.000 0.999 697 I CA -0.975 60.312 61.300 -0.021 0.000 1.124 697 I CB 2.001 39.853 38.000 -0.247 0.000 1.289 697 I HN 0.296 nan 8.210 nan 0.000 0.441 698 V N 4.965 124.889 119.914 0.016 0.000 2.378 698 V HA 0.553 4.673 4.120 0.000 0.000 0.288 698 V C 0.145 176.255 176.094 0.027 0.000 1.016 698 V CA -0.382 61.939 62.300 0.035 0.000 0.840 698 V CB 1.581 33.425 31.823 0.035 0.000 0.994 698 V HN 0.904 nan 8.190 nan 0.000 0.431 699 T N 0.350 114.932 114.554 0.045 0.000 2.864 699 T HA 0.588 4.938 4.350 0.000 0.000 0.289 699 T C -0.311 174.429 174.700 0.067 0.000 1.082 699 T CA -0.823 61.304 62.100 0.045 0.000 1.009 699 T CB 1.772 70.668 68.868 0.046 0.000 1.234 699 T HN 0.608 nan 8.240 nan 0.000 0.526 700 E N 0.376 120.611 120.200 0.058 0.000 2.558 700 E HA 0.032 4.382 4.350 0.000 0.000 0.255 700 E C -1.109 175.549 176.600 0.096 0.000 0.968 700 E CA -0.292 56.148 56.400 0.068 0.000 0.939 700 E CB 0.161 29.883 29.700 0.036 0.000 0.921 700 E HN 0.579 nan 8.360 nan 0.000 0.477 701 Y N 5.568 125.870 120.300 0.004 0.000 2.377 701 Y HA 0.145 4.694 4.550 -0.000 0.000 0.330 701 Y C -0.517 175.379 175.900 -0.008 0.000 1.108 701 Y CA -0.231 57.871 58.100 0.004 0.000 1.308 701 Y CB 0.586 39.049 38.460 0.004 0.000 1.216 701 Y HN 0.419 nan 8.280 nan 0.000 0.518 702 M N 6.608 125.791 119.600 -0.696 0.000 2.022 702 M HA 0.136 4.616 4.480 0.000 0.000 0.298 702 M C 0.797 176.645 176.300 -0.753 0.000 0.909 702 M CA -0.338 54.640 55.300 -0.538 0.000 0.914 702 M CB 1.201 33.632 32.600 -0.281 0.000 1.486 702 M HN 0.883 nan 8.290 nan 0.000 0.415 703 E N 2.727 122.509 120.200 -0.697 0.000 2.118 703 E HA -0.182 4.168 4.350 0.000 0.000 0.195 703 E C 0.544 177.008 176.600 -0.226 0.000 0.992 703 E CA 1.713 57.849 56.400 -0.440 0.000 0.804 703 E CB 0.340 30.001 29.700 -0.065 0.000 0.741 703 E HN 0.728 nan 8.360 nan 0.000 0.458 704 N N -0.400 118.141 118.700 -0.264 0.000 2.270 704 N HA 0.155 4.895 4.740 0.000 0.000 0.198 704 N C 0.338 175.741 175.510 -0.180 0.000 1.117 704 N CA 0.013 52.914 53.050 -0.248 0.000 0.845 704 N CB 1.073 39.162 38.487 -0.663 0.000 0.980 704 N HN 0.278 nan 8.380 nan 0.000 0.486 705 G N 0.971 109.672 108.800 -0.166 0.000 2.569 705 G HA2 -0.330 3.630 3.960 0.000 0.000 0.259 705 G HA3 -0.330 3.630 3.960 0.000 0.000 0.259 705 G C -0.116 174.749 174.900 -0.058 0.000 1.263 705 G CA -0.118 44.935 45.100 -0.079 0.000 0.928 705 G HN 0.398 nan 8.290 nan 0.000 0.572 706 S N -0.321 115.383 115.700 0.007 0.000 2.564 706 S HA 0.451 4.921 4.470 0.000 0.000 0.278 706 S C 1.366 176.011 174.600 0.074 0.000 1.333 706 S CA 0.270 58.480 58.200 0.017 0.000 1.048 706 S CB 1.743 64.959 63.200 0.027 0.000 0.900 706 S HN 1.737 nan 8.310 nan 0.000 0.505 707 L N 2.048 123.302 121.223 0.051 0.000 2.093 707 L HA -0.058 4.282 4.340 0.000 0.000 0.208 707 L C 2.238 179.216 176.870 0.181 0.000 1.085 707 L CA 2.286 57.192 54.840 0.109 0.000 0.755 707 L CB -1.049 41.033 42.059 0.038 0.000 0.904 707 L HN 0.970 nan 8.230 nan 0.000 0.435 708 D N -1.121 119.358 120.400 0.131 0.000 2.097 708 D HA -0.215 4.425 4.640 0.000 0.000 0.195 708 D C 1.921 178.319 176.300 0.163 0.000 0.989 708 D CA 1.795 55.883 54.000 0.146 0.000 0.827 708 D CB -0.721 40.163 40.800 0.141 0.000 0.966 708 D HN 0.522 nan 8.370 nan 0.000 0.456 709 S N -0.193 115.600 115.700 0.156 0.000 2.383 709 S HA -0.133 4.337 4.470 0.000 0.000 0.227 709 S C 2.076 176.790 174.600 0.190 0.000 1.026 709 S CA 0.527 58.814 58.200 0.145 0.000 0.981 709 S CB -1.143 62.129 63.200 0.120 0.000 0.818 709 S HN 0.281 nan 8.310 nan 0.000 0.472 710 F N 2.675 122.692 119.950 0.112 0.000 2.095 710 F HA 0.055 4.582 4.527 0.000 0.000 0.298 710 F C 1.947 177.926 175.800 0.299 0.000 1.104 710 F CA 1.276 59.393 58.000 0.194 0.000 1.232 710 F CB -0.455 38.650 39.000 0.175 0.000 0.987 710 F HN 0.135 nan 8.300 nan 0.000 0.475 711 L N -0.151 121.235 121.223 0.272 0.000 2.093 711 L HA -0.174 4.166 4.340 0.000 0.000 0.208 711 L C 2.614 179.605 176.870 0.202 0.000 1.085 711 L CA 1.175 56.177 54.840 0.270 0.000 0.755 711 L CB -0.639 41.564 42.059 0.241 0.000 0.904 711 L HN 0.060 nan 8.230 nan 0.000 0.435 712 R N 0.037 120.607 120.500 0.116 0.000 2.152 712 R HA -0.115 4.225 4.340 0.000 0.000 0.232 712 R C 2.026 178.280 176.300 -0.076 0.000 1.117 712 R CA 0.806 56.936 56.100 0.050 0.000 0.981 712 R CB -0.086 30.248 30.300 0.057 0.000 0.870 712 R HN 0.271 nan 8.270 nan 0.000 0.451 713 K N -0.197 120.086 120.400 -0.195 0.000 2.432 713 K HA -0.033 4.287 4.320 0.000 0.000 0.196 713 K C 0.406 176.571 176.600 -0.724 0.000 1.038 713 K CA 0.818 56.834 56.287 -0.452 0.000 0.986 713 K CB 0.276 32.426 32.500 -0.583 0.000 0.782 713 K HN 0.360 nan 8.250 nan 0.000 0.485 714 H N 0.306 119.249 119.070 -0.211 0.000 2.587 714 H HA 0.104 4.661 4.556 0.000 0.000 0.245 714 H C -0.763 174.344 175.328 -0.368 0.000 1.238 714 H CA -0.972 54.876 56.048 -0.334 0.000 0.963 714 H CB 0.002 29.453 29.762 -0.518 0.000 1.904 714 H HN 0.074 nan 8.280 nan 0.000 0.584 715 D N 1.094 121.313 120.400 -0.303 0.000 2.520 715 D HA 0.124 4.764 4.640 0.000 0.000 0.243 715 D C 1.085 176.871 176.300 -0.857 0.000 1.160 715 D CA 1.105 54.741 54.000 -0.607 0.000 0.877 715 D CB 0.462 41.070 40.800 -0.321 0.000 1.150 715 D HN 0.512 nan 8.370 nan 0.000 0.494 716 A N 3.721 125.539 122.820 -1.670 0.000 2.899 716 A HA -0.301 4.019 4.320 0.000 0.000 0.257 716 A C 1.302 178.617 177.584 -0.448 0.000 1.335 716 A CA 1.681 53.193 52.037 -0.876 0.000 0.924 716 A CB -2.131 16.609 19.000 -0.433 0.000 1.105 716 A HN 0.727 nan 8.150 nan 0.000 0.765 717 Q N -1.931 117.581 119.800 -0.480 0.000 2.282 717 Q HA 0.372 4.712 4.340 0.000 0.000 0.206 717 Q C -0.270 175.485 176.000 -0.409 0.000 0.878 717 Q CA 0.131 55.684 55.803 -0.417 0.000 0.944 717 Q CB 0.402 28.818 28.738 -0.538 0.000 1.100 717 Q HN 0.729 nan 8.270 nan 0.000 0.509 718 F N 0.705 120.771 119.950 0.193 0.000 2.483 718 F HA 0.263 4.790 4.527 -0.000 0.000 0.329 718 F C 1.009 176.885 175.800 0.128 0.000 1.064 718 F CA -1.318 56.773 58.000 0.153 0.000 0.986 718 F CB 0.960 40.058 39.000 0.163 0.000 1.218 718 F HN -0.207 nan 8.300 nan 0.000 0.484 719 T N -1.709 113.018 114.554 0.288 0.000 2.868 719 T HA 0.269 4.619 4.350 0.000 0.000 0.292 719 T C 1.044 175.829 174.700 0.142 0.000 1.028 719 T CA -0.741 61.458 62.100 0.165 0.000 1.059 719 T CB 1.029 69.963 68.868 0.110 0.000 0.991 719 T HN 0.326 nan 8.240 nan 0.000 0.531 720 V N 1.767 121.737 119.914 0.095 0.000 2.392 720 V HA -0.132 3.988 4.120 0.000 0.000 0.249 720 V C 2.567 178.683 176.094 0.037 0.000 1.059 720 V CA 1.295 63.631 62.300 0.060 0.000 1.051 720 V CB -0.860 30.989 31.823 0.044 0.000 0.658 720 V HN 0.790 nan 8.190 nan 0.000 0.455 721 I N -0.183 120.410 120.570 0.038 0.000 2.315 721 I HA -0.236 3.934 4.170 0.000 0.000 0.248 721 I C 2.575 178.697 176.117 0.009 0.000 1.117 721 I CA 1.566 62.879 61.300 0.022 0.000 1.404 721 I CB -1.041 36.973 38.000 0.023 0.000 1.071 721 I HN 0.459 nan 8.210 nan 0.000 0.419 722 Q N 0.341 120.154 119.800 0.022 0.000 2.050 722 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 722 Q C 2.429 178.382 176.000 -0.077 0.000 0.980 722 Q CA 1.341 57.129 55.803 -0.025 0.000 0.840 722 Q CB -0.113 28.627 28.738 0.004 0.000 0.898 722 Q HN 0.477 nan 8.270 nan 0.000 0.424 723 L N -0.211 120.983 121.223 -0.049 0.000 2.046 723 L HA -0.177 4.163 4.340 0.000 0.000 0.208 723 L C 2.352 179.184 176.870 -0.064 0.000 1.077 723 L CA 0.735 55.520 54.840 -0.091 0.000 0.747 723 L CB -0.502 41.501 42.059 -0.093 0.000 0.896 723 L HN 0.099 nan 8.230 nan 0.000 0.432 724 V N 0.322 120.218 119.914 -0.030 0.000 2.407 724 V HA -0.198 3.922 4.120 0.000 0.000 0.248 724 V C 2.633 178.723 176.094 -0.008 0.000 1.055 724 V CA 1.937 64.231 62.300 -0.010 0.000 1.049 724 V CB -1.206 30.618 31.823 0.002 0.000 0.662 724 V HN 0.575 nan 8.190 nan 0.000 0.455 725 G N -0.604 108.183 108.800 -0.023 0.000 2.418 725 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 725 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 725 G C 1.612 176.491 174.900 -0.034 0.000 1.158 725 G CA 1.120 46.205 45.100 -0.026 0.000 0.771 725 G HN 0.430 nan 8.290 nan 0.000 0.545 726 M N -0.145 119.419 119.600 -0.062 0.000 2.080 726 M HA 0.016 4.496 4.480 0.000 0.000 0.260 726 M C 2.588 178.880 176.300 -0.014 0.000 1.068 726 M CA 1.219 56.479 55.300 -0.066 0.000 1.109 726 M CB -0.459 32.077 32.600 -0.108 0.000 1.342 726 M HN 0.139 nan 8.290 nan 0.000 0.405 727 L N -0.743 120.484 121.223 0.006 0.000 2.083 727 L HA -0.189 4.151 4.340 0.000 0.000 0.209 727 L C 2.816 179.783 176.870 0.162 0.000 1.083 727 L CA 0.967 55.860 54.840 0.088 0.000 0.752 727 L CB -0.682 41.420 42.059 0.072 0.000 0.899 727 L HN 0.301 nan 8.230 nan 0.000 0.433 728 R N 0.617 121.167 120.500 0.085 0.000 2.075 728 R HA -0.118 4.222 4.340 0.000 0.000 0.232 728 R C 2.142 178.473 176.300 0.052 0.000 1.126 728 R CA 1.612 57.751 56.100 0.065 0.000 0.963 728 R CB -0.747 29.572 30.300 0.032 0.000 0.858 728 R HN 0.395 nan 8.270 nan 0.000 0.435 729 G N 1.277 110.099 108.800 0.036 0.000 2.446 729 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 729 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 729 G C 1.702 176.624 174.900 0.037 0.000 1.168 729 G CA 0.926 46.043 45.100 0.029 0.000 0.771 729 G HN 0.326 nan 8.290 nan 0.000 0.551 730 I N 1.476 122.084 120.570 0.064 0.000 2.163 730 I HA -0.192 3.978 4.170 0.000 0.000 0.243 730 I C 3.298 179.445 176.117 0.050 0.000 1.085 730 I CA 1.072 62.423 61.300 0.085 0.000 1.347 730 I CB -0.262 37.843 38.000 0.174 0.000 1.044 730 I HN 0.239 nan 8.210 nan 0.000 0.408 731 A N -0.330 122.537 122.820 0.079 0.000 1.933 731 A HA -0.242 4.078 4.320 0.000 0.000 0.218 731 A C 2.495 179.980 177.584 -0.164 0.000 1.175 731 A CA 2.247 54.188 52.037 -0.160 0.000 0.628 731 A CB -0.785 18.106 19.000 -0.182 0.000 0.814 731 A HN 0.402 nan 8.150 nan 0.000 0.444 732 S N -0.697 114.966 115.700 -0.062 0.000 2.368 732 S HA -0.017 4.453 4.470 0.000 0.000 0.224 732 S C 2.062 176.547 174.600 -0.192 0.000 1.029 732 S CA 1.662 59.847 58.200 -0.024 0.000 0.988 732 S CB -0.686 62.581 63.200 0.111 0.000 0.838 732 S HN 0.692 nan 8.310 nan 0.000 0.462 733 G N 1.604 110.275 108.800 -0.216 0.000 2.440 733 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 733 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 733 G C 1.453 176.106 174.900 -0.411 0.000 1.154 733 G CA 1.064 45.922 45.100 -0.403 0.000 0.767 733 G HN 0.425 nan 8.290 nan 0.000 0.552 734 M N 0.446 119.756 119.600 -0.484 0.000 2.229 734 M HA 0.072 4.552 4.480 0.000 0.000 0.264 734 M C 2.309 178.125 176.300 -0.807 0.000 1.063 734 M CA 0.769 55.570 55.300 -0.831 0.000 1.114 734 M CB -0.789 30.888 32.600 -1.538 0.000 1.387 734 M HN 0.159 nan 8.290 nan 0.000 0.420 735 K N -0.137 119.960 120.400 -0.505 0.000 2.063 735 K HA -0.211 4.109 4.320 0.000 0.000 0.208 735 K C 2.071 178.590 176.600 -0.136 0.000 1.048 735 K CA 1.477 57.664 56.287 -0.167 0.000 0.928 735 K CB -0.530 31.952 32.500 -0.031 0.000 0.713 735 K HN 0.369 nan 8.250 nan 0.000 0.442 736 Y N 1.428 121.518 120.300 -0.349 0.000 2.163 736 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 736 Y C 2.101 177.826 175.900 -0.291 0.000 1.136 736 Y CA 1.505 59.415 58.100 -0.315 0.000 1.147 736 Y CB -0.328 37.781 38.460 -0.584 0.000 0.987 736 Y HN -0.042 nan 8.280 nan 0.000 0.509 737 L N -0.083 120.919 121.223 -0.369 0.000 2.012 737 L HA -0.258 4.082 4.340 0.000 0.000 0.210 737 L C 2.733 179.466 176.870 -0.229 0.000 1.073 737 L CA 1.836 56.419 54.840 -0.427 0.000 0.748 737 L CB -0.963 40.935 42.059 -0.269 0.000 0.891 737 L HN 0.398 nan 8.230 nan 0.000 0.431 738 S N -1.247 114.359 115.700 -0.157 0.000 2.383 738 S HA -0.180 4.290 4.470 0.000 0.000 0.227 738 S C 1.568 176.149 174.600 -0.031 0.000 1.026 738 S CA 1.150 59.340 58.200 -0.017 0.000 0.981 738 S CB -0.428 62.855 63.200 0.138 0.000 0.818 738 S HN 0.324 nan 8.310 nan 0.000 0.472 739 D N 1.423 121.768 120.400 -0.091 0.000 2.182 739 D HA -0.000 4.640 4.640 0.000 0.000 0.201 739 D C 1.698 177.938 176.300 -0.100 0.000 0.986 739 D CA 1.024 54.973 54.000 -0.085 0.000 0.847 739 D CB -0.229 40.504 40.800 -0.111 0.000 0.942 739 D HN 0.342 nan 8.370 nan 0.000 0.467 740 M N -1.123 118.373 119.600 -0.174 0.000 2.595 740 M HA 0.147 4.627 4.480 0.000 0.000 0.248 740 M C 1.292 177.656 176.300 0.107 0.000 1.119 740 M CA 0.637 55.905 55.300 -0.054 0.000 1.079 740 M CB -0.148 32.404 32.600 -0.080 0.000 1.472 740 M HN 0.137 nan 8.290 nan 0.000 0.501 741 G N 0.760 109.603 108.800 0.072 0.000 2.143 741 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 741 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 741 G C -0.196 174.788 174.900 0.140 0.000 0.991 741 G CA 0.003 45.173 45.100 0.117 0.000 0.689 741 G HN 0.545 nan 8.290 nan 0.000 0.522 742 Y N 0.925 121.176 120.300 -0.082 0.000 2.350 742 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 742 Y C 0.266 176.078 175.900 -0.146 0.000 1.006 742 Y CA -0.849 57.086 58.100 -0.274 0.000 1.166 742 Y CB 1.333 39.519 38.460 -0.456 0.000 1.168 742 Y HN 0.134 nan 8.280 nan 0.000 0.502 743 V N 7.302 126.862 119.914 -0.590 0.000 2.364 743 V HA 0.043 4.163 4.120 0.000 0.000 0.272 743 V C 1.131 176.827 176.094 -0.664 0.000 1.036 743 V CA -0.369 61.702 62.300 -0.381 0.000 0.880 743 V CB 0.809 32.532 31.823 -0.167 0.000 0.991 743 V HN 0.909 nan 8.190 nan 0.000 0.460 744 H N 5.662 124.500 119.070 -0.386 0.000 2.333 744 H HA -0.024 4.532 4.556 0.000 0.000 0.302 744 H C 1.606 176.803 175.328 -0.218 0.000 1.075 744 H CA 2.049 57.946 56.048 -0.252 0.000 1.348 744 H CB 0.386 30.127 29.762 -0.035 0.000 1.393 744 H HN 0.744 nan 8.280 nan 0.000 0.509 745 R N -0.995 119.559 120.500 0.089 0.000 3.746 745 R HA -0.186 4.154 4.340 0.000 0.000 0.465 745 R C -0.233 176.161 176.300 0.157 0.000 0.725 745 R CA 1.413 57.541 56.100 0.048 0.000 1.545 745 R CB -1.558 28.526 30.300 -0.360 0.000 2.197 745 R HN 0.319 nan 8.270 nan 0.000 0.438 746 D N 0.467 121.058 120.400 0.318 0.000 2.895 746 D HA 0.172 4.812 4.640 0.000 0.000 0.350 746 D C -1.035 175.279 176.300 0.022 0.000 1.389 746 D CA -0.436 53.660 54.000 0.160 0.000 0.812 746 D CB 0.384 41.215 40.800 0.053 0.000 1.164 746 D HN 0.045 nan 8.370 nan 0.000 0.455 747 L N 1.618 122.808 121.223 -0.054 0.000 2.433 747 L HA 0.629 4.969 4.340 0.000 0.000 0.275 747 L C -0.605 176.190 176.870 -0.126 0.000 1.128 747 L CA 0.148 54.837 54.840 -0.251 0.000 0.875 747 L CB 0.275 42.269 42.059 -0.108 0.000 1.171 747 L HN 0.175 nan 8.230 nan 0.000 0.463 748 A N 4.000 126.668 122.820 -0.253 0.000 2.605 748 A HA 0.689 5.009 4.320 0.000 0.000 0.294 748 A C 0.487 177.975 177.584 -0.159 0.000 1.062 748 A CA -0.163 51.656 52.037 -0.363 0.000 0.682 748 A CB 0.604 18.900 19.000 -1.172 0.000 1.278 748 A HN 1.039 nan 8.150 nan 0.000 0.410 749 A N 1.047 123.881 122.820 0.024 0.000 1.978 749 A HA -0.154 4.167 4.320 0.000 0.000 0.220 749 A C 1.939 179.510 177.584 -0.020 0.000 1.170 749 A CA 1.973 54.028 52.037 0.030 0.000 0.636 749 A CB -0.581 18.489 19.000 0.116 0.000 0.810 749 A HN 1.084 nan 8.150 nan 0.000 0.448 750 R N -0.876 119.583 120.500 -0.069 0.000 2.237 750 R HA -0.022 4.318 4.340 0.000 0.000 0.219 750 R C 0.266 176.507 176.300 -0.097 0.000 1.080 750 R CA 1.486 57.542 56.100 -0.072 0.000 0.995 750 R CB -0.412 29.825 30.300 -0.106 0.000 0.875 750 R HN 0.329 nan 8.270 nan 0.000 0.462 751 N N 0.519 119.133 118.700 -0.145 0.000 2.235 751 N HA 0.242 4.982 4.740 0.000 0.000 0.209 751 N C -0.569 174.866 175.510 -0.126 0.000 1.122 751 N CA 0.106 53.075 53.050 -0.135 0.000 0.845 751 N CB 0.666 39.054 38.487 -0.165 0.000 1.004 751 N HN 0.212 nan 8.380 nan 0.000 0.499 752 I N 1.127 121.639 120.570 -0.096 0.000 2.404 752 I HA 0.309 4.479 4.170 0.000 0.000 0.293 752 I C -0.189 175.890 176.117 -0.063 0.000 0.992 752 I CA -0.599 60.653 61.300 -0.079 0.000 1.149 752 I CB 1.819 39.779 38.000 -0.068 0.000 1.315 752 I HN -0.303 nan 8.210 nan 0.000 0.446 753 L N 6.539 127.721 121.223 -0.068 0.000 2.334 753 L HA 0.639 4.979 4.340 0.000 0.000 0.272 753 L C -0.572 176.220 176.870 -0.131 0.000 1.020 753 L CA -0.793 53.992 54.840 -0.091 0.000 0.812 753 L CB 2.279 44.288 42.059 -0.083 0.000 1.264 753 L HN 0.520 nan 8.230 nan 0.000 0.439 754 I N 2.048 122.498 120.570 -0.200 0.000 2.533 754 I HA 0.327 4.497 4.170 0.000 0.000 0.290 754 I C -0.811 175.114 176.117 -0.319 0.000 1.056 754 I CA -0.498 60.635 61.300 -0.279 0.000 1.057 754 I CB 1.722 39.487 38.000 -0.392 0.000 1.240 754 I HN 0.764 nan 8.210 nan 0.000 0.423 755 N N 3.989 122.537 118.700 -0.254 0.000 2.476 755 N HA 0.207 4.947 4.740 0.000 0.000 0.287 755 N C 0.811 176.200 175.510 -0.202 0.000 1.262 755 N CA 0.050 52.971 53.050 -0.216 0.000 0.980 755 N CB 0.652 39.056 38.487 -0.138 0.000 1.163 755 N HN 0.558 nan 8.380 nan 0.000 0.592 756 S N -1.029 114.601 115.700 -0.117 0.000 2.442 756 S HA -0.134 4.336 4.470 0.000 0.000 0.236 756 S C 0.579 175.145 174.600 -0.056 0.000 1.007 756 S CA 1.013 59.176 58.200 -0.062 0.000 0.965 756 S CB -0.928 62.276 63.200 0.007 0.000 0.773 756 S HN 0.697 nan 8.310 nan 0.000 0.504 757 N N 1.219 119.877 118.700 -0.070 0.000 2.251 757 N HA 0.468 5.208 4.740 0.000 0.000 0.217 757 N C -0.240 175.213 175.510 -0.095 0.000 1.124 757 N CA 0.199 53.213 53.050 -0.059 0.000 0.843 757 N CB 0.152 38.613 38.487 -0.043 0.000 1.024 757 N HN 0.229 nan 8.380 nan 0.000 0.501 758 L N -1.264 119.866 121.223 -0.154 0.000 4.496 758 L HA -0.199 4.141 4.340 0.000 0.000 0.419 758 L C -0.606 176.159 176.870 -0.174 0.000 1.139 758 L CA -0.056 54.657 54.840 -0.212 0.000 0.975 758 L CB -2.151 39.784 42.059 -0.207 0.000 2.099 758 L HN -0.007 nan 8.230 nan 0.000 0.818 759 V N 0.231 120.063 119.914 -0.138 0.000 2.508 759 V HA 0.115 4.235 4.120 0.000 0.000 0.281 759 V C 0.849 176.875 176.094 -0.114 0.000 1.041 759 V CA -0.053 62.184 62.300 -0.105 0.000 1.016 759 V CB 1.317 33.093 31.823 -0.079 0.000 0.984 759 V HN 0.318 nan 8.190 nan 0.000 0.478 760 C N 6.080 125.326 119.300 -0.089 0.000 2.341 760 C HA 0.628 5.088 4.460 0.000 0.000 0.338 760 C C 0.245 175.207 174.990 -0.046 0.000 1.257 760 C CA -1.003 57.967 59.018 -0.080 0.000 1.883 760 C CB 0.339 28.038 27.740 -0.069 0.000 2.334 760 C HN 0.871 nan 8.230 nan 0.000 0.524 761 K N 2.166 122.539 120.400 -0.045 0.000 2.468 761 K HA 0.527 4.847 4.320 0.000 0.000 0.252 761 K C -1.304 175.288 176.600 -0.013 0.000 0.932 761 K CA -0.624 55.655 56.287 -0.014 0.000 0.794 761 K CB 2.005 34.503 32.500 -0.003 0.000 1.241 761 K HN 0.381 nan 8.250 nan 0.000 0.428 762 V N 2.481 122.397 119.914 0.002 0.000 2.572 762 V HA 0.102 4.222 4.120 0.000 0.000 0.291 762 V C 0.576 176.699 176.094 0.047 0.000 1.039 762 V CA 0.149 62.429 62.300 -0.034 0.000 1.055 762 V CB 0.757 32.551 31.823 -0.049 0.000 0.969 762 V HN 1.007 nan 8.190 nan 0.000 0.482 763 S N 2.238 117.885 115.700 -0.089 0.000 2.900 763 S HA 0.661 5.131 4.470 0.000 0.000 0.320 763 S C -0.351 174.058 174.600 -0.318 0.000 1.130 763 S CA -0.131 58.026 58.200 -0.070 0.000 0.863 763 S CB 1.540 64.745 63.200 0.008 0.000 1.295 763 S HN 0.910 nan 8.310 nan 0.000 0.596 764 D N -0.460 119.832 120.400 -0.181 0.000 3.026 764 D HA -0.115 4.526 4.640 0.000 0.000 0.248 764 D C -1.206 174.853 176.300 -0.401 0.000 1.100 764 D CA 0.475 54.372 54.000 -0.171 0.000 0.855 764 D CB -1.792 38.956 40.800 -0.086 0.000 1.011 764 D HN 0.401 nan 8.370 nan 0.000 0.423 788 I N 1.267 121.944 120.570 0.178 0.000 2.151 788 I HA -0.240 3.930 4.170 0.000 0.000 0.243 788 I C 2.270 178.379 176.117 -0.014 0.000 1.080 788 I CA 1.377 62.703 61.300 0.043 0.000 1.339 788 I CB -0.444 37.532 38.000 -0.039 0.000 1.039 788 I HN 0.383 nan 8.210 nan 0.000 0.409 789 R N -0.747 119.736 120.500 -0.028 0.000 2.193 789 R HA -0.171 4.169 4.340 0.000 0.000 0.229 789 R C 1.858 177.987 176.300 -0.284 0.000 1.110 789 R CA 1.185 57.089 56.100 -0.327 0.000 0.988 789 R CB -0.106 29.779 30.300 -0.692 0.000 0.871 789 R HN 0.488 nan 8.270 nan 0.000 0.458 790 W N 0.065 121.447 121.300 0.137 0.000 3.220 790 W HA 0.196 4.856 4.660 0.000 0.000 0.328 790 W C -0.104 176.569 176.519 0.258 0.000 1.205 790 W CA -0.161 57.317 57.345 0.221 0.000 1.773 790 W CB 0.488 30.050 29.460 0.170 0.000 1.086 790 W HN -0.137 nan 8.180 nan 0.000 0.622 791 T N 1.443 116.154 114.554 0.262 0.000 2.875 791 T HA 0.191 4.541 4.350 0.000 0.000 0.284 791 T C 0.617 175.073 174.700 -0.405 0.000 0.995 791 T CA -0.203 61.930 62.100 0.055 0.000 1.060 791 T CB 1.983 70.879 68.868 0.047 0.000 0.967 791 T HN -0.110 nan 8.240 nan 0.000 0.476 792 S N 3.318 118.639 115.700 -0.632 0.000 2.584 792 S HA 0.149 4.619 4.470 0.000 0.000 0.270 792 S C -1.770 172.267 174.600 -0.939 0.000 1.346 792 S CA -1.000 56.424 58.200 -1.294 0.000 1.018 792 S CB 0.430 63.226 63.200 -0.673 0.000 0.899 792 S HN 0.346 nan 8.310 nan 0.000 0.542 793 P HA -0.158 nan 4.420 nan 0.000 0.216 793 P C 1.659 178.738 177.300 -0.367 0.000 1.150 793 P CA 1.394 64.159 63.100 -0.559 0.000 0.837 793 P CB -0.086 31.345 31.700 -0.449 0.000 0.786 794 E N 0.279 120.269 120.200 -0.349 0.000 2.152 794 E HA -0.111 4.239 4.350 0.000 0.000 0.192 794 E C 1.855 178.174 176.600 -0.467 0.000 0.983 794 E CA 1.505 57.758 56.400 -0.246 0.000 0.818 794 E CB -1.171 28.428 29.700 -0.169 0.000 0.758 794 E HN 0.138 nan 8.360 nan 0.000 0.467 795 A N 1.677 124.130 122.820 -0.612 0.000 1.930 795 A HA -0.010 4.310 4.320 0.000 0.000 0.217 795 A C 2.397 179.624 177.584 -0.595 0.000 1.175 795 A CA 1.097 52.583 52.037 -0.919 0.000 0.627 795 A CB -0.591 17.601 19.000 -1.346 0.000 0.815 795 A HN 0.237 nan 8.150 nan 0.000 0.443 796 I N -0.285 120.049 120.570 -0.393 0.000 2.202 796 I HA -0.262 3.909 4.170 0.000 0.000 0.242 796 I C 2.966 179.002 176.117 -0.134 0.000 1.091 796 I CA 1.069 62.238 61.300 -0.217 0.000 1.368 796 I CB -0.305 37.569 38.000 -0.210 0.000 1.058 796 I HN 0.352 nan 8.210 nan 0.000 0.410 797 A N 0.634 123.387 122.820 -0.111 0.000 1.873 797 A HA -0.191 4.129 4.320 0.000 0.000 0.215 797 A C 1.600 179.267 177.584 0.137 0.000 1.186 797 A CA 1.933 53.984 52.037 0.022 0.000 0.616 797 A CB -0.528 18.524 19.000 0.086 0.000 0.823 797 A HN 0.720 nan 8.150 nan 0.000 0.442 798 Y N -5.095 115.129 120.300 -0.128 0.000 2.892 798 Y HA 0.564 5.114 4.550 0.000 0.000 0.242 798 Y C 0.267 176.120 175.900 -0.078 0.000 1.080 798 Y CA -0.601 57.449 58.100 -0.083 0.000 1.147 798 Y CB -0.106 38.315 38.460 -0.065 0.000 1.229 798 Y HN 0.186 nan 8.280 nan 0.000 0.633 799 R N 0.254 120.587 120.500 -0.278 0.000 3.641 799 R HA -0.214 4.126 4.340 0.000 0.000 0.286 799 R C -0.413 175.657 176.300 -0.384 0.000 1.153 799 R CA 0.988 56.951 56.100 -0.227 0.000 0.775 799 R CB -1.095 29.255 30.300 0.083 0.000 1.215 799 R HN 0.338 nan 8.270 nan 0.000 0.474 800 K N 1.415 121.339 120.400 -0.794 0.000 2.127 800 K HA 0.197 4.517 4.320 0.000 0.000 0.261 800 K C -0.957 175.332 176.600 -0.519 0.000 1.129 800 K CA 0.137 56.021 56.287 -0.672 0.000 0.993 800 K CB -0.092 31.832 32.500 -0.960 0.000 1.410 800 K HN 0.037 nan 8.250 nan 0.000 0.380 801 F N 2.285 122.126 119.950 -0.182 0.000 2.404 801 F HA 0.371 4.898 4.527 0.000 0.000 0.354 801 F C 0.944 176.696 175.800 -0.079 0.000 1.122 801 F CA -0.106 57.827 58.000 -0.113 0.000 1.080 801 F CB 1.498 40.439 39.000 -0.097 0.000 1.131 801 F HN 0.477 nan 8.300 nan 0.000 0.471 802 T N -1.802 112.817 114.554 0.108 0.000 2.778 802 T HA 0.273 4.623 4.350 0.000 0.000 0.293 802 T C 0.687 175.448 174.700 0.101 0.000 1.144 802 T CA -0.714 61.430 62.100 0.073 0.000 1.010 802 T CB 1.381 70.266 68.868 0.029 0.000 1.325 802 T HN 0.206 nan 8.240 nan 0.000 0.515 803 S N 0.029 115.787 115.700 0.096 0.000 2.419 803 S HA 0.010 4.480 4.470 0.000 0.000 0.233 803 S C 2.278 176.951 174.600 0.122 0.000 1.016 803 S CA 1.109 59.401 58.200 0.154 0.000 0.974 803 S CB -0.847 62.450 63.200 0.162 0.000 0.786 803 S HN 0.877 nan 8.310 nan 0.000 0.492 804 A N 1.556 124.410 122.820 0.058 0.000 2.014 804 A HA -0.046 4.274 4.320 0.000 0.000 0.218 804 A C 2.274 179.918 177.584 0.099 0.000 1.163 804 A CA 1.566 53.620 52.037 0.028 0.000 0.652 804 A CB -0.643 18.367 19.000 0.017 0.000 0.808 804 A HN 0.601 nan 8.150 nan 0.000 0.449 805 S N 0.007 115.771 115.700 0.106 0.000 2.406 805 S HA -0.128 4.342 4.470 0.000 0.000 0.228 805 S C 1.290 176.055 174.600 0.275 0.000 1.020 805 S CA 1.165 59.448 58.200 0.138 0.000 0.965 805 S CB -0.357 62.841 63.200 -0.004 0.000 0.798 805 S HN 0.461 nan 8.310 nan 0.000 0.488 806 D N 1.634 122.204 120.400 0.284 0.000 2.178 806 D HA 0.006 4.646 4.640 0.000 0.000 0.202 806 D C 2.035 178.600 176.300 0.442 0.000 0.974 806 D CA 0.687 54.922 54.000 0.390 0.000 0.841 806 D CB -0.406 40.657 40.800 0.438 0.000 0.953 806 D HN 0.309 nan 8.370 nan 0.000 0.478 807 V N 0.841 120.851 119.914 0.160 0.000 2.343 807 V HA -0.196 3.925 4.120 0.000 0.000 0.247 807 V C 2.172 178.383 176.094 0.196 0.000 1.051 807 V CA 1.186 63.421 62.300 -0.107 0.000 1.036 807 V CB -0.429 31.144 31.823 -0.417 0.000 0.654 807 V HN 0.398 nan 8.190 nan 0.000 0.451 808 W N 1.207 122.586 121.300 0.131 0.000 2.317 808 W HA -0.242 4.418 4.660 0.000 0.000 0.318 808 W C 2.539 179.268 176.519 0.351 0.000 1.227 808 W CA 2.327 59.827 57.345 0.258 0.000 1.269 808 W CB -0.639 28.936 29.460 0.192 0.000 1.155 808 W HN 0.339 nan 8.180 nan 0.000 0.484 809 S N -0.100 115.985 115.700 0.641 0.000 2.370 809 S HA -0.287 4.184 4.470 0.000 0.000 0.226 809 S C 1.504 176.362 174.600 0.430 0.000 1.033 809 S CA 1.747 60.285 58.200 0.564 0.000 1.011 809 S CB -1.199 62.289 63.200 0.480 0.000 0.852 809 S HN 0.434 nan 8.310 nan 0.000 0.457 810 Y N 2.464 122.944 120.300 0.300 0.000 2.165 810 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 810 Y C 2.398 178.373 175.900 0.125 0.000 1.155 810 Y CA 1.307 59.546 58.100 0.231 0.000 1.164 810 Y CB -0.933 37.718 38.460 0.318 0.000 0.978 810 Y HN 0.235 nan 8.280 nan 0.000 0.513 811 G N 0.716 109.568 108.800 0.087 0.000 2.440 811 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 811 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 811 G C 1.547 176.520 174.900 0.122 0.000 1.154 811 G CA 1.266 46.233 45.100 -0.221 0.000 0.767 811 G HN 0.406 nan 8.290 nan 0.000 0.552 812 I N 0.906 121.715 120.570 0.399 0.000 2.226 812 I HA -0.105 4.065 4.170 0.000 0.000 0.245 812 I C 2.969 179.254 176.117 0.279 0.000 1.100 812 I CA 0.684 62.187 61.300 0.339 0.000 1.374 812 I CB -1.215 36.878 38.000 0.155 0.000 1.057 812 I HN 0.038 nan 8.210 nan 0.000 0.413 813 V N 1.029 121.048 119.914 0.175 0.000 2.332 813 V HA -0.263 3.857 4.120 0.000 0.000 0.248 813 V C 2.584 178.631 176.094 -0.077 0.000 1.055 813 V CA 1.424 63.757 62.300 0.054 0.000 1.038 813 V CB -0.743 31.024 31.823 -0.094 0.000 0.651 813 V HN 0.321 nan 8.190 nan 0.000 0.450 814 L N -0.457 120.620 121.223 -0.244 0.000 2.012 814 L HA -0.200 4.140 4.340 0.000 0.000 0.210 814 L C 2.056 178.921 176.870 -0.007 0.000 1.073 814 L CA 2.241 56.959 54.840 -0.204 0.000 0.748 814 L CB -0.920 40.977 42.059 -0.269 0.000 0.891 814 L HN 0.534 nan 8.230 nan 0.000 0.431 815 W N 0.768 122.038 121.300 -0.051 0.000 2.358 815 W HA -0.181 4.479 4.660 0.000 0.000 0.303 815 W C 2.386 178.903 176.519 -0.004 0.000 1.208 815 W CA 2.046 59.410 57.345 0.031 0.000 1.274 815 W CB -0.027 29.528 29.460 0.158 0.000 1.138 815 W HN 0.255 nan 8.180 nan 0.000 0.515 816 E N -0.399 119.966 120.200 0.275 0.000 2.085 816 E HA -0.256 4.094 4.350 0.000 0.000 0.194 816 E C 2.072 178.628 176.600 -0.073 0.000 0.994 816 E CA 1.940 58.419 56.400 0.131 0.000 0.801 816 E CB -0.599 29.253 29.700 0.254 0.000 0.743 816 E HN 0.173 nan 8.360 nan 0.000 0.453 817 V N 1.222 121.082 119.914 -0.090 0.000 2.307 817 V HA -0.248 3.872 4.120 0.000 0.000 0.245 817 V C 2.199 178.109 176.094 -0.307 0.000 1.045 817 V CA 1.382 63.577 62.300 -0.174 0.000 1.024 817 V CB -0.291 31.445 31.823 -0.146 0.000 0.651 817 V HN 0.334 nan 8.190 nan 0.000 0.449 818 M N 0.722 120.163 119.600 -0.265 0.000 2.460 818 M HA -0.024 4.456 4.480 0.000 0.000 0.263 818 M C 1.974 178.106 176.300 -0.281 0.000 1.071 818 M CA 1.530 56.671 55.300 -0.265 0.000 1.096 818 M CB -1.278 31.214 32.600 -0.180 0.000 1.408 818 M HN 0.608 nan 8.290 nan 0.000 0.463 819 S N -1.995 113.465 115.700 -0.399 0.000 2.582 819 S HA 0.098 4.568 4.470 0.000 0.000 0.234 819 S C 0.120 174.692 174.600 -0.046 0.000 0.961 819 S CA -0.628 57.361 58.200 -0.351 0.000 0.953 819 S CB -0.673 61.981 63.200 -0.910 0.000 0.800 819 S HN 0.446 nan 8.310 nan 0.000 0.471 820 Y N 1.161 121.394 120.300 -0.111 0.000 3.305 820 Y HA -0.197 4.353 4.550 -0.000 0.000 0.212 820 Y C 1.383 177.283 175.900 0.001 0.000 1.248 820 Y CA 0.801 58.891 58.100 -0.018 0.000 1.359 820 Y CB -1.809 36.642 38.460 -0.014 0.000 1.407 820 Y HN 0.768 nan 8.280 nan 0.000 0.572 821 G N -0.560 108.284 108.800 0.074 0.000 2.136 821 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 821 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 821 G C -0.003 174.978 174.900 0.136 0.000 0.989 821 G CA 0.132 45.304 45.100 0.119 0.000 0.682 821 G HN 0.575 nan 8.290 nan 0.000 0.522 822 E N 0.349 120.603 120.200 0.090 0.000 2.418 822 E HA 0.394 4.744 4.350 0.000 0.000 0.261 822 E C 0.916 177.677 176.600 0.268 0.000 1.070 822 E CA -0.482 56.018 56.400 0.167 0.000 0.931 822 E CB 0.303 30.088 29.700 0.142 0.000 0.954 822 E HN 0.450 nan 8.360 nan 0.000 0.439 823 R N 4.385 125.034 120.500 0.249 0.000 2.347 823 R HA 0.212 4.552 4.340 0.000 0.000 0.304 823 R C -2.121 174.129 176.300 -0.083 0.000 1.072 823 R CA -1.690 54.510 56.100 0.166 0.000 0.980 823 R CB 0.313 30.710 30.300 0.161 0.000 0.986 823 R HN 0.388 nan 8.270 nan 0.000 0.448 824 P HA -0.048 nan 4.420 nan 0.000 0.264 824 P C -1.052 175.731 177.300 -0.863 0.000 1.193 824 P CA 0.445 62.996 63.100 -0.915 0.000 0.763 824 P CB 0.075 31.215 31.700 -0.934 0.000 0.810 825 Y N 0.641 120.132 120.300 -1.348 0.000 4.604 825 Y HA -0.337 4.213 4.550 0.000 0.000 0.230 825 Y C 1.231 176.893 175.900 -0.397 0.000 1.066 825 Y CA 0.940 58.448 58.100 -0.986 0.000 1.990 825 Y CB -2.918 35.217 38.460 -0.542 0.000 1.619 825 Y HN 0.463 nan 8.280 nan 0.000 0.649 826 W N -1.211 120.099 121.300 0.016 0.000 1.806 826 W HA -0.385 4.276 4.660 0.000 0.000 0.271 826 W C 1.336 177.889 176.519 0.057 0.000 1.063 826 W CA 1.293 58.675 57.345 0.062 0.000 1.018 826 W CB -1.290 28.205 29.460 0.059 0.000 0.880 826 W HN 0.160 nan 8.180 nan 0.000 0.554 827 E N 0.998 121.387 120.200 0.316 0.000 2.496 827 E HA 0.249 4.599 4.350 0.000 0.000 0.202 827 E C 0.643 177.324 176.600 0.136 0.000 1.021 827 E CA -0.061 56.444 56.400 0.175 0.000 1.015 827 E CB -0.284 29.500 29.700 0.141 0.000 1.102 827 E HN 0.204 nan 8.360 nan 0.000 0.452 828 M N 1.083 120.782 119.600 0.166 0.000 2.245 828 M HA -0.031 4.449 4.480 0.000 0.000 0.335 828 M C 0.668 176.988 176.300 0.033 0.000 1.155 828 M CA 0.600 55.962 55.300 0.103 0.000 1.055 828 M CB 0.201 32.870 32.600 0.117 0.000 1.670 828 M HN -0.160 nan 8.290 nan 0.000 0.447 829 S N 2.625 118.331 115.700 0.011 0.000 2.558 829 S HA -0.042 4.428 4.470 0.000 0.000 0.293 829 S C 1.033 175.607 174.600 -0.044 0.000 1.292 829 S CA -0.478 57.715 58.200 -0.011 0.000 1.063 829 S CB 0.276 63.466 63.200 -0.016 0.000 0.831 829 S HN 0.619 nan 8.310 nan 0.000 0.499 830 N N 2.391 121.064 118.700 -0.044 0.000 2.137 830 N HA -0.131 4.609 4.740 0.000 0.000 0.190 830 N C 1.758 177.210 175.510 -0.097 0.000 1.017 830 N CA 1.123 54.127 53.050 -0.077 0.000 0.859 830 N CB -0.166 38.292 38.487 -0.047 0.000 1.002 830 N HN 0.523 nan 8.380 nan 0.000 0.428 831 Q N 0.569 120.328 119.800 -0.068 0.000 2.170 831 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 831 Q C 1.027 176.976 176.000 -0.085 0.000 0.976 831 Q CA 0.976 56.737 55.803 -0.069 0.000 0.858 831 Q CB -0.260 28.450 28.738 -0.047 0.000 0.907 831 Q HN 0.480 nan 8.270 nan 0.000 0.433 832 D N -0.213 120.136 120.400 -0.084 0.000 2.149 832 D HA -0.070 4.570 4.640 0.000 0.000 0.201 832 D C 2.069 178.283 176.300 -0.143 0.000 0.972 832 D CA 0.539 54.483 54.000 -0.092 0.000 0.835 832 D CB 0.146 40.907 40.800 -0.065 0.000 0.966 832 D HN 0.025 nan 8.370 nan 0.000 0.476 833 V N 1.555 121.344 119.914 -0.207 0.000 2.287 833 V HA -0.241 3.879 4.120 0.000 0.000 0.248 833 V C 2.557 178.439 176.094 -0.353 0.000 1.053 833 V CA 1.214 63.269 62.300 -0.408 0.000 1.027 833 V CB -0.380 31.102 31.823 -0.569 0.000 0.646 833 V HN 0.171 nan 8.190 nan 0.000 0.447 834 I N -0.303 120.119 120.570 -0.246 0.000 2.142 834 I HA -0.273 3.897 4.170 0.000 0.000 0.240 834 I C 2.582 178.617 176.117 -0.136 0.000 1.078 834 I CA 1.895 63.079 61.300 -0.193 0.000 1.343 834 I CB -0.348 37.566 38.000 -0.143 0.000 1.046 834 I HN 0.228 nan 8.210 nan 0.000 0.405 835 K N 1.154 121.492 120.400 -0.104 0.000 2.057 835 K HA -0.075 4.245 4.320 0.000 0.000 0.206 835 K C 2.090 178.675 176.600 -0.025 0.000 1.050 835 K CA 1.448 57.699 56.287 -0.059 0.000 0.935 835 K CB -0.263 32.206 32.500 -0.051 0.000 0.715 835 K HN 0.276 nan 8.250 nan 0.000 0.439 836 A N 0.107 122.898 122.820 -0.049 0.000 1.877 836 A HA -0.121 4.199 4.320 0.000 0.000 0.216 836 A C 2.282 179.945 177.584 0.131 0.000 1.186 836 A CA 1.863 53.909 52.037 0.016 0.000 0.620 836 A CB -0.872 18.085 19.000 -0.072 0.000 0.822 836 A HN 0.125 nan 8.150 nan 0.000 0.443 837 V N 0.638 120.564 119.914 0.021 0.000 2.332 837 V HA -0.282 3.838 4.120 0.000 0.000 0.248 837 V C 2.372 178.505 176.094 0.065 0.000 1.055 837 V CA 2.563 64.898 62.300 0.058 0.000 1.038 837 V CB -0.872 30.931 31.823 -0.033 0.000 0.651 837 V HN 0.737 nan 8.190 nan 0.000 0.450 838 D N 0.168 120.571 120.400 0.006 0.000 2.149 838 D HA -0.206 4.435 4.640 0.000 0.000 0.198 838 D C 2.075 178.404 176.300 0.048 0.000 0.990 838 D CA 1.401 55.404 54.000 0.005 0.000 0.839 838 D CB -0.136 40.649 40.800 -0.026 0.000 0.948 838 D HN 0.553 nan 8.370 nan 0.000 0.460 839 E N -1.282 118.975 120.200 0.095 0.000 2.478 839 E HA 0.097 4.447 4.350 0.000 0.000 0.198 839 E C 1.266 177.913 176.600 0.079 0.000 1.046 839 E CA 0.529 57.005 56.400 0.127 0.000 0.870 839 E CB 0.123 29.968 29.700 0.241 0.000 0.818 839 E HN 0.461 nan 8.360 nan 0.000 0.527 840 G N 0.295 109.142 108.800 0.079 0.000 2.184 840 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 840 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 840 G C -0.216 174.651 174.900 -0.055 0.000 0.995 840 G CA -0.442 44.657 45.100 -0.001 0.000 0.651 840 G HN 0.194 nan 8.290 nan 0.000 0.511 841 Y N 1.396 121.727 120.300 0.051 0.000 2.411 841 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 841 Y C 1.224 177.144 175.900 0.034 0.000 1.186 841 Y CA 0.022 58.155 58.100 0.054 0.000 1.381 841 Y CB 0.628 39.120 38.460 0.053 0.000 1.273 841 Y HN 0.069 nan 8.280 nan 0.000 0.546 842 R N 2.000 122.597 120.500 0.161 0.000 2.808 842 R HA 0.436 4.776 4.340 0.000 0.000 0.272 842 R C -1.192 175.064 176.300 -0.073 0.000 0.995 842 R CA -1.335 54.744 56.100 -0.034 0.000 0.917 842 R CB 1.442 31.786 30.300 0.074 0.000 1.217 842 R HN 0.669 nan 8.270 nan 0.000 0.471 843 L N 3.919 124.845 121.223 -0.494 0.000 2.514 843 L HA 0.101 4.441 4.340 0.000 0.000 0.280 843 L C -1.597 175.374 176.870 0.169 0.000 1.223 843 L CA -0.936 53.589 54.840 -0.524 0.000 0.864 843 L CB 0.097 41.275 42.059 -1.468 0.000 1.118 843 L HN 0.236 nan 8.230 nan 0.000 0.494 844 P HA 0.209 nan 4.420 nan 0.000 0.276 844 P C -2.669 174.780 177.300 0.249 0.000 1.252 844 P CA -1.917 61.369 63.100 0.311 0.000 0.802 844 P CB -0.037 31.834 31.700 0.285 0.000 1.035 845 P HA 0.203 nan 4.420 nan 0.000 0.267 845 P C -2.384 174.858 177.300 -0.096 0.000 1.205 845 P CA -1.129 61.643 63.100 -0.547 0.000 0.765 845 P CB -1.146 30.058 31.700 -0.826 0.000 0.828 846 P HA 0.084 nan 4.420 nan 0.000 0.269 846 P C 0.468 177.717 177.300 -0.085 0.000 1.217 846 P CA -0.059 62.951 63.100 -0.150 0.000 0.783 846 P CB 0.293 31.806 31.700 -0.310 0.000 0.898 847 M N 2.613 122.181 119.600 -0.053 0.000 2.260 847 M HA -0.081 4.399 4.480 0.000 0.000 0.348 847 M C -0.056 176.232 176.300 -0.021 0.000 1.342 847 M CA 1.046 56.328 55.300 -0.030 0.000 1.040 847 M CB -0.354 32.235 32.600 -0.018 0.000 1.810 847 M HN 0.420 nan 8.290 nan 0.000 0.453 848 D N 1.847 122.235 120.400 -0.020 0.000 2.911 848 D HA -0.192 4.448 4.640 0.000 0.000 0.227 848 D C -0.281 176.016 176.300 -0.005 0.000 1.164 848 D CA 0.551 54.546 54.000 -0.008 0.000 0.782 848 D CB -1.929 38.874 40.800 0.006 0.000 1.094 848 D HN 0.709 nan 8.370 nan 0.000 0.425 849 C N 1.352 120.638 119.300 -0.023 0.000 2.629 849 C HA 0.272 4.732 4.460 0.000 0.000 0.410 849 C C -1.818 173.179 174.990 0.011 0.000 1.339 849 C CA -1.346 57.665 59.018 -0.012 0.000 1.810 849 C CB -0.126 27.598 27.740 -0.027 0.000 2.549 849 C HN 0.053 nan 8.230 nan 0.000 0.589 850 P HA 0.066 nan 4.420 nan 0.000 0.264 850 P C 0.305 177.637 177.300 0.054 0.000 1.183 850 P CA 0.658 63.776 63.100 0.030 0.000 0.763 850 P CB 0.513 32.227 31.700 0.024 0.000 0.807 851 A N 4.701 127.553 122.820 0.054 0.000 1.917 851 A HA -0.247 4.073 4.320 0.000 0.000 0.219 851 A C 2.145 179.769 177.584 0.067 0.000 1.182 851 A CA 2.347 54.431 52.037 0.078 0.000 0.633 851 A CB -1.589 17.444 19.000 0.055 0.000 0.819 851 A HN 0.556 nan 8.150 nan 0.000 0.448 852 A N -0.578 122.263 122.820 0.035 0.000 1.933 852 A HA -0.015 4.305 4.320 0.000 0.000 0.218 852 A C 2.163 179.747 177.584 -0.001 0.000 1.175 852 A CA 1.527 53.570 52.037 0.010 0.000 0.628 852 A CB -0.494 18.509 19.000 0.005 0.000 0.814 852 A HN 0.493 nan 8.150 nan 0.000 0.444 853 L N -2.618 118.617 121.223 0.020 0.000 2.131 853 L HA -0.095 4.245 4.340 0.000 0.000 0.206 853 L C 2.551 179.429 176.870 0.014 0.000 1.087 853 L CA 1.197 56.041 54.840 0.006 0.000 0.767 853 L CB -0.554 41.513 42.059 0.014 0.000 0.917 853 L HN 0.511 nan 8.230 nan 0.000 0.441 854 Y N 1.142 121.406 120.300 -0.061 0.000 2.200 854 Y HA -0.307 4.242 4.550 -0.000 0.000 0.290 854 Y C 2.747 178.580 175.900 -0.111 0.000 1.137 854 Y CA 1.807 59.869 58.100 -0.063 0.000 1.163 854 Y CB -0.231 38.231 38.460 0.004 0.000 0.988 854 Y HN 0.151 nan 8.280 nan 0.000 0.518 855 Q N 0.146 119.872 119.800 -0.124 0.000 2.096 855 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 855 Q C 2.179 178.015 176.000 -0.272 0.000 0.982 855 Q CA 1.948 57.629 55.803 -0.205 0.000 0.850 855 Q CB -0.792 27.893 28.738 -0.088 0.000 0.901 855 Q HN 0.530 nan 8.270 nan 0.000 0.422 856 L N -0.417 120.675 121.223 -0.220 0.000 2.046 856 L HA -0.125 4.215 4.340 0.000 0.000 0.208 856 L C 2.040 178.655 176.870 -0.425 0.000 1.077 856 L CA 1.857 56.556 54.840 -0.235 0.000 0.747 856 L CB -0.482 41.499 42.059 -0.130 0.000 0.896 856 L HN 0.369 nan 8.230 nan 0.000 0.432 857 M N -1.281 117.964 119.600 -0.591 0.000 2.065 857 M HA -0.270 4.210 4.480 0.000 0.000 0.259 857 M C 2.206 177.664 176.300 -1.404 0.000 1.069 857 M CA 1.978 56.561 55.300 -1.195 0.000 1.110 857 M CB -0.584 31.282 32.600 -1.222 0.000 1.328 857 M HN 0.264 nan 8.290 nan 0.000 0.405 858 L N -0.208 120.478 121.223 -0.896 0.000 2.079 858 L HA -0.251 4.089 4.340 0.000 0.000 0.210 858 L C 1.975 178.639 176.870 -0.343 0.000 1.081 858 L CA 0.992 55.533 54.840 -0.499 0.000 0.752 858 L CB -0.942 40.879 42.059 -0.397 0.000 0.896 858 L HN 0.308 nan 8.230 nan 0.000 0.433 859 D N -0.412 119.780 120.400 -0.348 0.000 2.117 859 D HA -0.146 4.494 4.640 0.000 0.000 0.198 859 D C 2.260 178.420 176.300 -0.232 0.000 0.982 859 D CA 1.236 55.100 54.000 -0.226 0.000 0.828 859 D CB -0.376 40.309 40.800 -0.193 0.000 0.967 859 D HN 0.351 nan 8.370 nan 0.000 0.464 860 C N 0.269 119.339 119.300 -0.384 0.000 2.419 860 C HA -0.116 4.344 4.460 0.000 0.000 0.281 860 C C 1.573 176.407 174.990 -0.260 0.000 1.336 860 C CA -0.050 58.763 59.018 -0.342 0.000 1.770 860 C CB -0.931 26.541 27.740 -0.447 0.000 1.929 860 C HN 0.437 nan 8.230 nan 0.000 0.509 861 W N 1.082 122.117 121.300 -0.442 0.000 3.305 861 W HA 0.306 4.967 4.660 0.000 0.000 0.392 861 W C 0.531 176.967 176.519 -0.139 0.000 1.121 861 W CA -0.786 56.107 57.345 -0.754 0.000 1.909 861 W CB -1.388 27.496 29.460 -0.959 0.000 1.065 861 W HN 0.494 nan 8.180 nan 0.000 0.714 862 Q N 0.941 120.837 119.800 0.160 0.000 2.337 862 Q HA -0.027 4.313 4.340 0.000 0.000 0.270 862 Q C 1.781 177.957 176.000 0.293 0.000 1.002 862 Q CA 0.360 56.266 55.803 0.172 0.000 0.888 862 Q CB 1.398 30.181 28.738 0.075 0.000 1.222 862 Q HN 0.090 nan 8.270 nan 0.000 0.400 863 K N 2.083 122.620 120.400 0.229 0.000 2.032 863 K HA -0.193 4.127 4.320 0.000 0.000 0.209 863 K C 0.332 177.003 176.600 0.118 0.000 1.048 863 K CA 1.272 57.670 56.287 0.185 0.000 0.927 863 K CB 0.165 32.731 32.500 0.110 0.000 0.712 863 K HN 0.603 nan 8.250 nan 0.000 0.441 864 D N 0.655 121.109 120.400 0.090 0.000 2.338 864 D HA -0.025 4.615 4.640 0.000 0.000 0.255 864 D C 0.979 177.320 176.300 0.069 0.000 1.237 864 D CA -0.095 53.941 54.000 0.061 0.000 0.883 864 D CB 0.863 41.688 40.800 0.040 0.000 1.087 864 D HN 0.294 nan 8.370 nan 0.000 0.485 865 R N 3.445 123.981 120.500 0.060 0.000 2.152 865 R HA -0.122 4.218 4.340 0.000 0.000 0.232 865 R C 0.777 177.097 176.300 0.033 0.000 1.117 865 R CA 0.845 56.980 56.100 0.059 0.000 0.981 865 R CB -0.203 30.116 30.300 0.032 0.000 0.870 865 R HN 0.230 nan 8.270 nan 0.000 0.451 866 N N 0.900 119.614 118.700 0.024 0.000 2.453 866 N HA -0.079 4.661 4.740 0.000 0.000 0.183 866 N C 0.372 175.884 175.510 0.004 0.000 1.041 866 N CA 0.837 53.894 53.050 0.011 0.000 0.900 866 N CB -0.162 38.332 38.487 0.012 0.000 0.961 866 N HN 0.391 nan 8.380 nan 0.000 0.443 867 N N 0.593 119.300 118.700 0.011 0.000 2.336 867 N HA 0.042 4.782 4.740 0.000 0.000 0.189 867 N C 0.085 175.586 175.510 -0.015 0.000 1.113 867 N CA 0.110 53.160 53.050 0.000 0.000 0.858 867 N CB 0.469 38.961 38.487 0.009 0.000 0.970 867 N HN 0.236 nan 8.380 nan 0.000 0.471 868 R N 1.491 121.984 120.500 -0.011 0.000 2.539 868 R HA 0.230 4.570 4.340 0.000 0.000 0.275 868 R C -2.076 174.170 176.300 -0.089 0.000 1.077 868 R CA -1.219 54.854 56.100 -0.046 0.000 1.097 868 R CB 0.057 30.345 30.300 -0.019 0.000 1.018 868 R HN 0.066 nan 8.270 nan 0.000 0.483 869 P HA 0.040 nan 4.420 nan 0.000 0.272 869 P C -0.898 176.276 177.300 -0.210 0.000 1.223 869 P CA -0.149 62.862 63.100 -0.147 0.000 0.784 869 P CB 0.650 32.255 31.700 -0.159 0.000 0.923 870 K N 1.188 121.489 120.400 -0.164 0.000 2.126 870 K HA 0.182 4.502 4.320 0.000 0.000 0.257 870 K C 1.279 177.753 176.600 -0.210 0.000 1.007 870 K CA -0.420 55.763 56.287 -0.174 0.000 0.928 870 K CB -0.182 32.282 32.500 -0.061 0.000 1.013 870 K HN 0.326 nan 8.250 nan 0.000 0.473 871 F N 0.981 120.874 119.950 -0.095 0.000 2.161 871 F HA -0.180 4.347 4.527 0.000 0.000 0.300 871 F C 2.385 178.110 175.800 -0.125 0.000 1.089 871 F CA 1.482 59.391 58.000 -0.152 0.000 1.282 871 F CB -0.158 38.753 39.000 -0.148 0.000 1.010 871 F HN 0.725 nan 8.300 nan 0.000 0.485 872 E N 0.018 120.271 120.200 0.087 0.000 2.110 872 E HA -0.255 4.095 4.350 0.000 0.000 0.193 872 E C 2.058 178.660 176.600 0.003 0.000 0.988 872 E CA 1.351 57.776 56.400 0.041 0.000 0.804 872 E CB -0.072 29.648 29.700 0.034 0.000 0.745 872 E HN 0.527 nan 8.360 nan 0.000 0.458 873 Q N 0.067 119.852 119.800 -0.025 0.000 2.119 873 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 873 Q C 2.328 178.294 176.000 -0.056 0.000 0.972 873 Q CA 1.345 57.122 55.803 -0.044 0.000 0.847 873 Q CB -0.033 28.668 28.738 -0.061 0.000 0.903 873 Q HN 0.407 nan 8.270 nan 0.000 0.433 874 I N 0.022 120.539 120.570 -0.087 0.000 2.179 874 I HA -0.269 3.901 4.170 0.000 0.000 0.242 874 I C 2.198 178.282 176.117 -0.055 0.000 1.088 874 I CA 0.886 62.124 61.300 -0.104 0.000 1.357 874 I CB -0.330 37.535 38.000 -0.225 0.000 1.051 874 I HN 0.042 nan 8.210 nan 0.000 0.409 875 V N -0.002 119.893 119.914 -0.032 0.000 2.287 875 V HA -0.324 3.796 4.120 0.000 0.000 0.248 875 V C 2.623 178.715 176.094 -0.003 0.000 1.053 875 V CA 2.298 64.594 62.300 -0.008 0.000 1.027 875 V CB -0.678 31.151 31.823 0.009 0.000 0.646 875 V HN 0.472 nan 8.190 nan 0.000 0.447 876 S N -0.480 115.217 115.700 -0.006 0.000 2.368 876 S HA -0.170 4.300 4.470 0.000 0.000 0.225 876 S C 1.929 176.524 174.600 -0.008 0.000 1.030 876 S CA 1.778 59.975 58.200 -0.005 0.000 0.999 876 S CB -0.389 62.807 63.200 -0.008 0.000 0.844 876 S HN 0.504 nan 8.310 nan 0.000 0.459 877 I N 1.139 121.700 120.570 -0.016 0.000 2.163 877 I HA -0.203 3.967 4.170 0.000 0.000 0.243 877 I C 2.186 178.301 176.117 -0.004 0.000 1.085 877 I CA 1.248 62.539 61.300 -0.015 0.000 1.347 877 I CB -0.298 37.685 38.000 -0.028 0.000 1.044 877 I HN 0.321 nan 8.210 nan 0.000 0.408 878 L N -0.154 121.071 121.223 0.004 0.000 2.109 878 L HA -0.192 4.148 4.340 0.000 0.000 0.207 878 L C 2.119 178.995 176.870 0.010 0.000 1.086 878 L CA 1.014 55.863 54.840 0.015 0.000 0.760 878 L CB -0.698 41.381 42.059 0.033 0.000 0.910 878 L HN 0.223 nan 8.230 nan 0.000 0.437 879 D N 0.430 120.834 120.400 0.007 0.000 2.123 879 D HA -0.175 4.465 4.640 0.000 0.000 0.196 879 D C 2.192 178.494 176.300 0.003 0.000 0.992 879 D CA 1.150 55.153 54.000 0.005 0.000 0.833 879 D CB -0.025 40.778 40.800 0.005 0.000 0.954 879 D HN 0.240 nan 8.370 nan 0.000 0.455 880 K N 0.137 120.538 120.400 0.001 0.000 2.057 880 K HA -0.058 4.262 4.320 0.000 0.000 0.207 880 K C 2.336 178.937 176.600 0.002 0.000 1.049 880 K CA 0.521 56.809 56.287 0.000 0.000 0.931 880 K CB -0.177 32.322 32.500 -0.002 0.000 0.714 880 K HN 0.188 nan 8.250 nan 0.000 0.440 881 L N 0.740 121.965 121.223 0.003 0.000 2.083 881 L HA -0.172 4.168 4.340 0.000 0.000 0.209 881 L C 2.333 179.207 176.870 0.006 0.000 1.083 881 L CA 1.021 55.864 54.840 0.005 0.000 0.752 881 L CB -0.384 41.679 42.059 0.006 0.000 0.899 881 L HN 0.153 nan 8.230 nan 0.000 0.433 882 I N -0.432 120.142 120.570 0.006 0.000 2.226 882 I HA -0.291 3.879 4.170 0.000 0.000 0.245 882 I C 2.830 178.950 176.117 0.005 0.000 1.100 882 I CA 1.196 62.499 61.300 0.006 0.000 1.374 882 I CB -0.296 37.706 38.000 0.004 0.000 1.057 882 I HN 0.240 nan 8.210 nan 0.000 0.413 883 R N 1.095 121.597 120.500 0.004 0.000 2.115 883 R HA -0.138 4.202 4.340 0.000 0.000 0.230 883 R C 0.837 177.140 176.300 0.004 0.000 1.111 883 R CA 1.340 57.442 56.100 0.003 0.000 0.976 883 R CB 0.028 30.329 30.300 0.002 0.000 0.870 883 R HN 0.200 nan 8.270 nan 0.000 0.445 884 N N 0.364 119.066 118.700 0.004 0.000 2.886 884 N HA 0.177 4.917 4.740 0.000 0.000 0.285 884 N C -2.175 173.338 175.510 0.006 0.000 1.706 884 N CA -2.252 50.801 53.050 0.005 0.000 0.904 884 N CB 1.519 40.008 38.487 0.004 0.000 1.224 884 N HN 0.009 nan 8.380 nan 0.000 0.488 885 P HA -0.036 nan 4.420 nan 0.000 0.222 885 P C 1.382 178.689 177.300 0.010 0.000 1.147 885 P CA 0.781 63.886 63.100 0.010 0.000 0.790 885 P CB 0.083 31.789 31.700 0.011 0.000 0.780 886 G N 1.090 109.895 108.800 0.009 0.000 2.462 886 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 886 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 886 G C 1.777 176.682 174.900 0.009 0.000 1.121 886 G CA 1.324 46.429 45.100 0.009 0.000 0.758 886 G HN 0.446 nan 8.290 nan 0.000 0.559 887 S N 0.758 116.463 115.700 0.008 0.000 2.387 887 S HA -0.075 4.395 4.470 0.000 0.000 0.230 887 S C 2.203 176.809 174.600 0.011 0.000 1.035 887 S CA 1.206 59.411 58.200 0.008 0.000 1.014 887 S CB -0.423 62.781 63.200 0.006 0.000 0.836 887 S HN 0.304 nan 8.310 nan 0.000 0.466 888 L N 0.698 121.928 121.223 0.012 0.000 2.465 888 L HA 0.084 4.425 4.340 0.000 0.000 0.224 888 L C 2.392 179.271 176.870 0.015 0.000 1.145 888 L CA 0.810 55.659 54.840 0.014 0.000 0.834 888 L CB -0.389 41.679 42.059 0.016 0.000 0.944 888 L HN 0.309 nan 8.230 nan 0.000 0.451 889 K N 0.384 120.792 120.400 0.014 0.000 2.366 889 K HA 0.068 4.388 4.320 0.000 0.000 0.198 889 K C 0.591 177.198 176.600 0.012 0.000 1.044 889 K CA 0.462 56.756 56.287 0.013 0.000 0.973 889 K CB 0.098 32.604 32.500 0.011 0.000 0.767 889 K HN 0.264 nan 8.250 nan 0.000 0.475 890 I N 3.145 123.723 120.570 0.013 0.000 2.406 890 I HA 0.005 4.175 4.170 0.000 0.000 0.293 890 I C -0.107 176.021 176.117 0.018 0.000 1.101 890 I CA -0.211 61.097 61.300 0.015 0.000 1.334 890 I CB 0.233 38.242 38.000 0.015 0.000 1.421 890 I HN -0.054 nan 8.210 nan 0.000 0.513 891 I N 5.486 126.065 120.570 0.015 0.000 2.428 891 I HA 0.200 4.370 4.170 0.000 0.000 0.296 891 I C 0.890 177.016 176.117 0.015 0.000 0.985 891 I CA -0.374 60.934 61.300 0.013 0.000 1.260 891 I CB 1.292 39.295 38.000 0.005 0.000 1.389 891 I HN 0.450 nan 8.210 nan 0.000 0.484 892 T N 3.776 118.339 114.554 0.014 0.000 2.932 892 T HA -0.010 4.340 4.350 0.000 0.000 0.312 892 T C 1.467 176.162 174.700 -0.007 0.000 1.071 892 T CA 0.018 62.126 62.100 0.014 0.000 1.128 892 T CB 0.795 69.650 68.868 -0.022 0.000 0.984 892 T HN 0.758 nan 8.240 nan 0.000 0.549 893 S N 1.410 117.113 115.700 0.005 0.000 2.365 893 S HA 0.030 4.500 4.470 0.000 0.000 0.221 893 S C 0.784 175.382 174.600 -0.003 0.000 1.037 893 S CA 1.235 59.439 58.200 0.007 0.000 1.060 893 S CB -0.281 62.930 63.200 0.018 0.000 0.974 893 S HN 0.954 nan 8.310 nan 0.000 0.427 900 N N 0.180 118.774 118.700 -0.176 0.000 2.380 900 N HA 0.626 5.366 4.740 0.000 0.000 0.290 900 N C -1.397 174.250 175.510 0.229 0.000 1.236 900 N CA -0.787 52.268 53.050 0.009 0.000 0.780 900 N CB 0.711 39.199 38.487 0.001 0.000 1.438 900 N HN 0.601 nan 8.380 nan 0.000 0.491 901 L N 0.125 121.494 121.223 0.244 0.000 2.399 901 L HA 0.457 4.798 4.340 0.000 0.000 0.266 901 L C 0.097 177.193 176.870 0.376 0.000 1.114 901 L CA -0.894 54.129 54.840 0.305 0.000 0.804 901 L CB 0.764 42.990 42.059 0.278 0.000 1.146 901 L HN 0.310 nan 8.230 nan 0.000 0.451 902 L N 2.936 124.364 121.223 0.341 0.000 2.307 902 L HA 0.360 4.700 4.340 0.000 0.000 0.284 902 L C -0.419 176.519 176.870 0.113 0.000 1.023 902 L CA -0.877 54.116 54.840 0.255 0.000 0.810 902 L CB 1.908 44.101 42.059 0.223 0.000 1.231 902 L HN 0.361 nan 8.230 nan 0.000 0.423 903 L N 3.519 124.656 121.223 -0.143 0.000 2.361 903 L HA 0.232 4.572 4.340 0.000 0.000 0.278 903 L C -0.499 176.264 176.870 -0.177 0.000 1.113 903 L CA 0.515 55.052 54.840 -0.505 0.000 0.849 903 L CB 0.260 41.919 42.059 -0.667 0.000 1.155 903 L HN 0.442 nan 8.230 nan 0.000 0.452 904 D N 5.188 125.512 120.400 -0.126 0.000 2.462 904 D HA 0.089 4.729 4.640 0.000 0.000 0.249 904 D C -0.515 175.764 176.300 -0.035 0.000 1.117 904 D CA -0.074 53.907 54.000 -0.031 0.000 0.900 904 D CB 1.042 41.859 40.800 0.027 0.000 1.039 904 D HN 0.591 nan 8.370 nan 0.000 0.516 905 Q N 2.338 122.115 119.800 -0.039 0.000 2.431 905 Q HA 0.198 4.538 4.340 0.000 0.000 0.234 905 Q C -0.424 175.571 176.000 -0.008 0.000 1.203 905 Q CA 0.140 55.930 55.803 -0.022 0.000 0.902 905 Q CB -0.012 28.711 28.738 -0.026 0.000 1.455 905 Q HN 0.430 nan 8.270 nan 0.000 0.515 906 S N 0.000 115.698 115.700 -0.003 0.000 2.498 906 S HA 0.000 4.470 4.470 0.000 0.000 0.327 906 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 906 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 906 S HN 0.000 nan 8.310 nan 0.000 0.517