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 3bpr_1_D DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EGEFGSVMEG NLKQEDGTSL KVAVKTMKXX DATA SEQUENCE XXXXXXIEEF LSEAACMKDF SHPNVIRLLG VCIEMSSXXX XXPMVILPFM DATA SEQUENCE KYGDLHTYLL YSRLETGPKH IPLQTLLKFM VDIALGMEYL SNRNFLHRDL DATA SEQUENCE AARNCMLRDD MTVCVADFGL SXXXXXXXXX XXXXXXXXPV KWIAIESLAD DATA SEQUENCE RVYTSKSDVW AFGVTMWEIA TRGMTPYPGV QNHEMYDYLL HGHRLKQPED DATA SEQUENCE CLDELYEIMY SCWRTDPLDR PTFSVLRLQL EKLLESLPD 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 575 N HA 0.000 nan 4.740 nan 0.000 0.220 575 N C 0.000 175.502 175.510 -0.013 0.000 1.280 575 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 575 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 576 K N -0.292 120.098 120.400 -0.018 0.000 1.978 576 K HA 0.226 4.546 4.320 0.001 0.000 0.214 576 K C 2.056 178.639 176.600 -0.029 0.000 1.049 576 K CA 1.566 57.840 56.287 -0.022 0.000 0.939 576 K CB -1.475 31.010 32.500 -0.025 0.000 0.721 576 K HN 1.436 nan 8.250 nan 0.000 0.441 577 L N 1.891 123.092 121.223 -0.037 0.000 2.382 577 L HA 0.614 4.954 4.340 0.001 0.000 0.259 577 L C 1.558 178.405 176.870 -0.038 0.000 1.291 577 L CA 1.045 55.856 54.840 -0.048 0.000 1.176 577 L CB -1.932 nan 42.059 nan 0.000 1.373 577 L HN 0.616 nan 8.230 nan 0.000 0.426 578 E N -0.159 120.024 120.200 -0.028 0.000 2.541 578 E HA 0.001 4.351 4.350 0.001 0.000 0.219 578 E C 1.425 178.015 176.600 -0.017 0.000 0.922 578 E CA 0.531 56.920 56.400 -0.018 0.000 1.095 578 E CB -0.074 29.619 29.700 -0.011 0.000 1.112 578 E HN 0.960 nan 8.360 nan 0.000 0.516 579 D N 0.109 120.496 120.400 -0.022 0.000 2.317 579 D HA -0.057 4.583 4.640 0.001 0.000 0.211 579 D C 1.825 178.110 176.300 -0.024 0.000 0.966 579 D CA 0.999 54.987 54.000 -0.020 0.000 0.876 579 D CB 0.297 41.084 40.800 -0.022 0.000 0.927 579 D HN 0.241 nan 8.370 nan 0.000 0.519 580 V N 1.273 121.165 119.914 -0.036 0.000 2.407 580 V HA -0.129 3.991 4.120 0.001 0.000 0.248 580 V C 1.071 177.151 176.094 -0.024 0.000 1.055 580 V CA 0.833 63.107 62.300 -0.044 0.000 1.049 580 V CB -0.090 31.688 31.823 -0.075 0.000 0.662 580 V HN 0.045 nan 8.190 nan 0.000 0.455 581 V N 2.054 121.961 119.914 -0.013 0.000 2.599 581 V HA 0.101 4.221 4.120 0.001 0.000 0.300 581 V C 0.141 176.238 176.094 0.006 0.000 1.034 581 V CA 0.444 62.747 62.300 0.006 0.000 1.115 581 V CB 0.338 32.168 31.823 0.012 0.000 0.934 581 V HN 0.279 nan 8.190 nan 0.000 0.485 582 I N 3.198 123.775 120.570 0.013 0.000 2.441 582 I HA 0.312 4.482 4.170 0.001 0.000 0.295 582 I C 0.221 176.345 176.117 0.013 0.000 0.994 582 I CA -0.661 60.646 61.300 0.011 0.000 1.144 582 I CB 1.557 39.565 38.000 0.013 0.000 1.314 582 I HN 0.491 nan 8.210 nan 0.000 0.445 583 D N 4.455 124.860 120.400 0.008 0.000 2.412 583 D HA -0.049 4.592 4.640 0.001 0.000 0.257 583 D C 1.270 177.575 176.300 0.008 0.000 1.217 583 D CA 0.223 54.227 54.000 0.008 0.000 0.897 583 D CB 0.739 41.542 40.800 0.005 0.000 1.132 583 D HN 0.372 nan 8.370 nan 0.000 0.493 584 R N 4.096 124.602 120.500 0.010 0.000 2.174 584 R HA -0.211 4.129 4.340 0.001 0.000 0.253 584 R C 1.461 177.764 176.300 0.005 0.000 1.165 584 R CA 2.053 58.158 56.100 0.009 0.000 0.984 584 R CB -0.349 29.957 30.300 0.009 0.000 0.873 584 R HN 0.637 nan 8.270 nan 0.000 0.456 585 N N -0.319 118.383 118.700 0.004 0.000 2.463 585 N HA -0.091 4.649 4.740 0.001 0.000 0.181 585 N C 1.310 176.820 175.510 0.000 0.000 1.078 585 N CA 0.532 53.583 53.050 0.001 0.000 0.902 585 N CB -0.079 38.408 38.487 0.000 0.000 0.970 585 N HN 0.288 nan 8.380 nan 0.000 0.451 586 L N 0.371 121.595 121.223 0.002 0.000 2.549 586 L HA 0.103 4.443 4.340 0.001 0.000 0.229 586 L C 0.377 177.248 176.870 0.001 0.000 1.158 586 L CA 0.272 55.112 54.840 0.001 0.000 0.842 586 L CB -0.107 41.953 42.059 0.003 0.000 0.952 586 L HN 0.206 nan 8.230 nan 0.000 0.452 587 L N 0.042 121.266 121.223 0.001 0.000 2.365 587 L HA 0.557 4.898 4.340 0.001 0.000 0.273 587 L C -0.840 176.028 176.870 -0.004 0.000 1.000 587 L CA -0.236 54.604 54.840 0.001 0.000 0.819 587 L CB 1.696 43.759 42.059 0.006 0.000 1.284 587 L HN -0.254 nan 8.230 nan 0.000 0.418 588 I N 5.821 126.385 120.570 -0.009 0.000 2.466 588 I HA 0.401 4.572 4.170 0.001 0.000 0.289 588 I C -0.516 175.589 176.117 -0.019 0.000 1.026 588 I CA -0.468 60.823 61.300 -0.014 0.000 1.078 588 I CB 1.780 39.769 38.000 -0.018 0.000 1.249 588 I HN 0.554 nan 8.210 nan 0.000 0.429 589 L N 4.746 125.959 121.223 -0.017 0.000 2.343 589 L HA 0.803 5.144 4.340 0.001 0.000 0.275 589 L C 0.873 177.726 176.870 -0.027 0.000 1.056 589 L CA -0.309 54.520 54.840 -0.019 0.000 0.804 589 L CB 1.715 43.769 42.059 -0.009 0.000 1.203 589 L HN 0.729 nan 8.230 nan 0.000 0.440 590 G N 0.613 109.392 108.800 -0.035 0.000 3.175 590 G HA2 0.333 4.294 3.960 0.001 0.000 0.153 590 G HA3 0.333 4.294 3.960 0.001 0.000 0.153 590 G C -0.729 174.155 174.900 -0.027 0.000 1.216 590 G CA -0.424 44.652 45.100 -0.041 0.000 0.943 590 G HN 0.317 nan 8.290 nan 0.000 0.611 591 K N -0.542 119.840 120.400 -0.029 0.000 2.276 591 K HA 0.322 4.643 4.320 0.001 0.000 0.259 591 K C 0.203 176.804 176.600 0.001 0.000 1.001 591 K CA -0.360 55.920 56.287 -0.012 0.000 0.927 591 K CB 1.046 33.540 32.500 -0.010 0.000 0.969 591 K HN 0.362 nan 8.250 nan 0.000 0.490 592 I N 1.893 122.470 120.570 0.012 0.000 2.529 592 I HA 0.081 4.252 4.170 0.001 0.000 0.284 592 I C 1.249 177.389 176.117 0.039 0.000 1.082 592 I CA 0.169 61.483 61.300 0.023 0.000 1.406 592 I CB 0.525 38.537 38.000 0.020 0.000 1.405 592 I HN 0.471 nan 8.210 nan 0.000 0.548 593 L N 5.420 126.676 121.223 0.054 0.000 2.664 593 L HA 0.484 4.824 4.340 0.001 0.000 0.233 593 L C 0.749 177.659 176.870 0.067 0.000 1.113 593 L CA -0.157 54.730 54.840 0.078 0.000 0.896 593 L CB -0.137 41.993 42.059 0.119 0.000 1.163 593 L HN 0.798 nan 8.230 nan 0.000 0.497 594 G N 0.181 109.010 108.800 0.050 0.000 2.384 594 G HA2 0.311 4.271 3.960 0.001 0.000 0.300 594 G HA3 0.311 4.271 3.960 0.001 0.000 0.300 594 G C -1.669 173.248 174.900 0.029 0.000 1.582 594 G CA -0.639 44.486 45.100 0.041 0.000 0.875 594 G HN -0.021 nan 8.290 nan 0.000 0.628 595 E N 0.020 120.234 120.200 0.024 0.000 2.283 595 E HA 0.525 4.875 4.350 0.001 0.000 0.258 595 E C 0.488 177.095 176.600 0.013 0.000 0.893 595 E CA -0.682 55.727 56.400 0.016 0.000 0.798 595 E CB 2.070 31.779 29.700 0.015 0.000 1.242 595 E HN 0.760 nan 8.360 nan 0.000 0.414 596 G N 1.167 109.971 108.800 0.007 0.000 2.525 596 G HA2 0.331 4.292 3.960 0.001 0.000 0.287 596 G HA3 0.331 4.292 3.960 0.001 0.000 0.287 596 G C 0.883 175.784 174.900 0.001 0.000 1.350 596 G CA 0.328 45.430 45.100 0.003 0.000 1.039 596 G HN 0.547 nan 8.290 nan 0.000 0.513 597 E N -1.598 118.602 120.200 -0.000 0.000 2.072 597 E HA 0.068 4.419 4.350 0.001 0.000 0.191 597 E C 2.515 179.111 176.600 -0.006 0.000 0.985 597 E CA 2.105 58.504 56.400 -0.001 0.000 0.801 597 E CB -1.160 28.540 29.700 0.000 0.000 0.750 597 E HN 0.934 nan 8.360 nan 0.000 0.452 598 F N 0.762 120.707 119.950 -0.009 0.000 1.990 598 F HA 0.371 4.898 4.527 0.001 0.000 0.294 598 F C 2.048 177.838 175.800 -0.016 0.000 1.177 598 F CA 1.856 59.848 58.000 -0.014 0.000 1.167 598 F CB -1.012 37.980 39.000 -0.013 0.000 0.971 598 F HN 0.614 nan 8.300 nan 0.000 0.483 599 G N -1.796 106.997 108.800 -0.012 0.000 3.259 599 G HA2 0.535 4.495 3.960 0.001 0.000 0.178 599 G HA3 0.535 4.495 3.960 0.001 0.000 0.178 599 G C -0.583 174.315 174.900 -0.002 0.000 1.129 599 G CA 0.361 45.454 45.100 -0.011 0.000 0.816 599 G HN 1.497 nan 8.290 nan 0.000 0.634 600 S N -1.684 114.017 115.700 0.002 0.000 2.546 600 S HA 0.577 5.047 4.470 0.001 0.000 0.272 600 S C -1.350 173.260 174.600 0.017 0.000 1.140 600 S CA -0.604 57.602 58.200 0.010 0.000 0.920 600 S CB 1.644 64.849 63.200 0.009 0.000 1.083 600 S HN 1.342 nan 8.310 nan 0.000 0.476 601 V N 4.879 124.808 119.914 0.025 0.000 2.439 601 V HA 0.719 4.839 4.120 0.001 0.000 0.282 601 V C -0.778 175.342 176.094 0.044 0.000 1.039 601 V CA -0.522 61.800 62.300 0.037 0.000 0.913 601 V CB 1.153 33.002 31.823 0.043 0.000 0.983 601 V HN 1.038 nan 8.190 nan 0.000 0.460 602 M N 5.279 124.906 119.600 0.045 0.000 2.530 602 M HA 0.509 4.989 4.480 0.001 0.000 0.307 602 M C -0.528 175.795 176.300 0.038 0.000 1.161 602 M CA -0.674 54.648 55.300 0.035 0.000 0.903 602 M CB 2.337 34.947 32.600 0.016 0.000 1.711 602 M HN 0.820 nan 8.290 nan 0.000 0.451 603 E N 0.698 120.899 120.200 0.003 0.000 2.373 603 E HA 0.719 5.070 4.350 0.001 0.000 0.263 603 E C -0.072 176.480 176.600 -0.079 0.000 1.073 603 E CA -0.663 55.690 56.400 -0.078 0.000 0.894 603 E CB 0.898 30.473 29.700 -0.209 0.000 1.008 603 E HN 0.763 nan 8.360 nan 0.000 0.420 604 G N 1.009 109.749 108.800 -0.100 0.000 2.550 604 G HA2 0.365 4.325 3.960 0.001 0.000 0.293 604 G HA3 0.365 4.325 3.960 0.001 0.000 0.293 604 G C -1.570 173.287 174.900 -0.072 0.000 1.402 604 G CA -1.052 44.007 45.100 -0.069 0.000 0.784 604 G HN 0.439 nan 8.290 nan 0.000 0.482 605 N N -0.562 118.110 118.700 -0.047 0.000 2.321 605 N HA 0.621 5.361 4.740 0.001 0.000 0.299 605 N C -1.335 174.166 175.510 -0.016 0.000 1.048 605 N CA -0.482 52.547 53.050 -0.036 0.000 0.836 605 N CB 2.342 40.806 38.487 -0.038 0.000 1.269 605 N HN 0.500 nan 8.380 nan 0.000 0.486 606 L N 1.490 122.709 121.223 -0.007 0.000 2.313 606 L HA 0.488 4.828 4.340 0.001 0.000 0.283 606 L C -0.510 176.359 176.870 -0.000 0.000 1.013 606 L CA -0.486 54.354 54.840 0.001 0.000 0.816 606 L CB 0.725 42.790 42.059 0.010 0.000 1.236 606 L HN 0.350 nan 8.230 nan 0.000 0.419 607 K N 4.076 124.476 120.400 -0.001 0.000 2.174 607 K HA 0.464 4.784 4.320 0.001 0.000 0.275 607 K C -0.599 176.002 176.600 0.001 0.000 1.015 607 K CA -0.414 55.873 56.287 -0.001 0.000 0.933 607 K CB 1.090 33.588 32.500 -0.003 0.000 1.025 607 K HN 0.617 nan 8.250 nan 0.000 0.463 608 Q N 0.576 120.377 119.800 0.001 0.000 2.712 608 Q HA 0.143 4.483 4.340 0.001 0.000 0.267 608 Q C 0.664 176.664 176.000 0.001 0.000 1.062 608 Q CA -0.799 55.005 55.803 0.002 0.000 0.888 608 Q CB 1.228 29.968 28.738 0.003 0.000 1.374 608 Q HN 0.604 nan 8.270 nan 0.000 0.498 609 E N 0.491 120.691 120.200 0.001 0.000 2.051 609 E HA -0.239 4.111 4.350 0.001 0.000 0.192 609 E C 0.937 177.537 176.600 -0.000 0.000 0.991 609 E CA 1.083 57.483 56.400 -0.000 0.000 0.799 609 E CB 0.124 29.824 29.700 -0.000 0.000 0.748 609 E HN 0.570 nan 8.360 nan 0.000 0.449 610 D N -0.983 119.417 120.400 0.000 0.000 2.218 610 D HA -0.220 4.420 4.640 0.001 0.000 0.194 610 D C 1.448 177.748 176.300 -0.000 0.000 1.007 610 D CA 1.946 55.946 54.000 0.000 0.000 0.879 610 D CB -0.107 40.694 40.800 0.001 0.000 0.918 610 D HN 0.506 nan 8.370 nan 0.000 0.449 611 G N -0.815 107.985 108.800 -0.001 0.000 2.317 611 G HA2 -0.290 3.671 3.960 0.001 0.000 0.227 611 G HA3 -0.290 3.671 3.960 0.001 0.000 0.227 611 G C 0.688 175.587 174.900 -0.002 0.000 1.042 611 G CA 0.900 45.999 45.100 -0.001 0.000 0.623 611 G HN 0.639 nan 8.290 nan 0.000 0.509 612 T N -0.108 114.445 114.554 -0.001 0.000 2.856 612 T HA 0.590 4.941 4.350 0.001 0.000 0.306 612 T C 0.395 175.094 174.700 -0.001 0.000 1.062 612 T CA 0.858 62.957 62.100 -0.001 0.000 1.083 612 T CB 1.653 70.521 68.868 0.000 0.000 0.984 612 T HN 0.637 nan 8.240 nan 0.000 0.542 613 S N 0.975 116.673 115.700 -0.003 0.000 2.593 613 S HA 0.673 5.143 4.470 0.001 0.000 0.297 613 S C -0.754 173.845 174.600 -0.002 0.000 1.112 613 S CA -0.825 57.372 58.200 -0.005 0.000 1.043 613 S CB 1.131 64.324 63.200 -0.011 0.000 1.054 613 S HN 0.757 nan 8.310 nan 0.000 0.516 614 L N 2.446 123.670 121.223 0.002 0.000 2.362 614 L HA 0.645 4.985 4.340 0.001 0.000 0.271 614 L C -0.654 176.221 176.870 0.009 0.000 1.002 614 L CA -0.681 54.166 54.840 0.011 0.000 0.818 614 L CB 1.485 43.556 42.059 0.020 0.000 1.298 614 L HN 0.391 nan 8.230 nan 0.000 0.420 615 K N 3.023 123.434 120.400 0.019 0.000 2.322 615 K HA 0.578 4.898 4.320 0.001 0.000 0.283 615 K C -1.023 175.628 176.600 0.085 0.000 1.042 615 K CA -0.054 56.235 56.287 0.004 0.000 0.958 615 K CB 0.627 33.122 32.500 -0.007 0.000 0.984 615 K HN 0.486 nan 8.250 nan 0.000 0.473 616 V N 0.107 120.055 119.914 0.057 0.000 3.130 616 V HA 0.933 5.053 4.120 0.001 0.000 0.310 616 V C -0.971 175.208 176.094 0.142 0.000 1.158 616 V CA -1.179 61.188 62.300 0.112 0.000 1.029 616 V CB 1.804 33.662 31.823 0.058 0.000 1.057 616 V HN 0.735 nan 8.190 nan 0.000 0.436 617 A N 1.741 124.662 122.820 0.170 0.000 2.330 617 A HA 0.880 5.200 4.320 0.001 0.000 0.327 617 A C -0.747 176.889 177.584 0.087 0.000 1.155 617 A CA -0.701 51.431 52.037 0.157 0.000 0.803 617 A CB 1.643 20.756 19.000 0.190 0.000 1.208 617 A HN 1.446 nan 8.150 nan 0.000 0.477 618 V N 3.133 123.087 119.914 0.066 0.000 2.378 618 V HA 0.330 4.450 4.120 0.001 0.000 0.288 618 V C 0.018 176.138 176.094 0.044 0.000 1.016 618 V CA -0.551 61.779 62.300 0.049 0.000 0.840 618 V CB 1.272 33.116 31.823 0.034 0.000 0.994 618 V HN 0.876 nan 8.190 nan 0.000 0.431 619 K N 3.106 123.533 120.400 0.046 0.000 2.211 619 K HA 0.610 4.930 4.320 0.001 0.000 0.275 619 K C 0.084 176.704 176.600 0.034 0.000 1.024 619 K CA -0.332 55.978 56.287 0.038 0.000 0.887 619 K CB 1.604 34.129 32.500 0.041 0.000 1.084 619 K HN 0.867 nan 8.250 nan 0.000 0.463 620 T N 1.312 115.875 114.554 0.015 0.000 2.855 620 T HA 0.692 5.043 4.350 0.001 0.000 0.281 620 T C 0.034 174.719 174.700 -0.026 0.000 1.007 620 T CA -0.945 61.152 62.100 -0.005 0.000 1.009 620 T CB 1.080 69.944 68.868 -0.006 0.000 0.983 620 T HN 0.642 nan 8.240 nan 0.000 0.455 621 M N 0.382 119.944 119.600 -0.062 0.000 3.372 621 M HA 0.743 5.223 4.480 0.001 0.000 0.292 621 M C -1.253 174.977 176.300 -0.117 0.000 1.391 621 M CA -1.239 54.009 55.300 -0.087 0.000 0.786 621 M CB 1.724 34.261 32.600 -0.104 0.000 1.798 621 M HN 0.619 nan 8.290 nan 0.000 0.442 632 E N 1.165 121.418 120.200 0.089 0.000 2.113 632 E HA -0.418 3.932 4.350 0.001 0.000 0.210 632 E C 1.895 178.539 176.600 0.074 0.000 1.040 632 E CA 3.945 60.388 56.400 0.071 0.000 0.847 632 E CB -1.536 28.187 29.700 0.039 0.000 0.755 632 E HN 1.140 nan 8.360 nan 0.000 0.459 633 E N -0.428 119.816 120.200 0.074 0.000 2.108 633 E HA -0.211 4.139 4.350 0.001 0.000 0.203 633 E C 1.972 178.627 176.600 0.091 0.000 1.022 633 E CA 2.011 58.451 56.400 0.068 0.000 0.823 633 E CB -1.202 28.539 29.700 0.069 0.000 0.744 633 E HN 0.939 nan 8.360 nan 0.000 0.456 634 F N 0.925 120.879 119.950 0.007 0.000 2.126 634 F HA -0.085 4.442 4.527 0.001 0.000 0.299 634 F C 2.262 178.066 175.800 0.008 0.000 1.096 634 F CA 2.033 60.040 58.000 0.012 0.000 1.255 634 F CB -0.286 38.721 39.000 0.011 0.000 0.997 634 F HN 0.177 nan 8.300 nan 0.000 0.479 635 L N -0.020 121.116 121.223 -0.146 0.000 2.079 635 L HA -0.252 4.088 4.340 0.001 0.000 0.210 635 L C 2.522 179.232 176.870 -0.266 0.000 1.081 635 L CA 1.560 56.239 54.840 -0.268 0.000 0.752 635 L CB -1.021 41.020 42.059 -0.029 0.000 0.896 635 L HN 0.132 nan 8.230 nan 0.000 0.433 636 S N -0.531 115.071 115.700 -0.162 0.000 2.382 636 S HA -0.173 4.298 4.470 0.001 0.000 0.228 636 S C 1.754 176.247 174.600 -0.178 0.000 1.027 636 S CA 1.182 59.301 58.200 -0.135 0.000 0.991 636 S CB -0.307 62.850 63.200 -0.073 0.000 0.823 636 S HN 0.478 nan 8.310 nan 0.000 0.469 637 E N 2.019 122.100 120.200 -0.198 0.000 2.033 637 E HA -0.202 4.148 4.350 0.001 0.000 0.199 637 E C 2.473 178.909 176.600 -0.274 0.000 1.011 637 E CA 1.329 57.619 56.400 -0.184 0.000 0.815 637 E CB -0.449 29.170 29.700 -0.135 0.000 0.755 637 E HN 0.558 nan 8.360 nan 0.000 0.451 638 A N 1.682 124.267 122.820 -0.391 0.000 1.940 638 A HA -0.146 4.174 4.320 0.001 0.000 0.219 638 A C 2.444 179.868 177.584 -0.266 0.000 1.176 638 A CA 1.955 53.796 52.037 -0.327 0.000 0.631 638 A CB -0.636 18.126 19.000 -0.397 0.000 0.814 638 A HN 0.309 nan 8.150 nan 0.000 0.446 639 A N -1.177 121.494 122.820 -0.249 0.000 1.877 639 A HA -0.193 4.128 4.320 0.001 0.000 0.216 639 A C 2.396 179.818 177.584 -0.271 0.000 1.186 639 A CA 1.633 53.546 52.037 -0.208 0.000 0.620 639 A CB -1.415 17.490 19.000 -0.159 0.000 0.822 639 A HN 0.670 nan 8.150 nan 0.000 0.443 640 C N -0.787 118.319 119.300 -0.323 0.000 2.440 640 C HA -0.165 4.295 4.460 0.001 0.000 0.282 640 C C 2.763 177.246 174.990 -0.845 0.000 1.223 640 C CA 1.746 60.478 59.018 -0.477 0.000 1.744 640 C CB -1.334 26.165 27.740 -0.400 0.000 2.061 640 C HN 0.658 nan 8.230 nan 0.000 0.456 641 M N 0.440 119.496 119.600 -0.907 0.000 2.124 641 M HA -0.275 4.206 4.480 0.001 0.000 0.253 641 M C 2.191 178.123 176.300 -0.613 0.000 1.077 641 M CA 2.429 57.112 55.300 -1.029 0.000 1.085 641 M CB -0.619 31.747 32.600 -0.390 0.000 1.320 641 M HN 0.415 nan 8.290 nan 0.000 0.404 642 K N -0.026 120.160 120.400 -0.356 0.000 2.218 642 K HA -0.211 4.110 4.320 0.001 0.000 0.205 642 K C 1.085 177.577 176.600 -0.181 0.000 1.046 642 K CA 1.421 57.594 56.287 -0.189 0.000 0.933 642 K CB -0.077 32.339 32.500 -0.141 0.000 0.728 642 K HN 0.332 nan 8.250 nan 0.000 0.454 643 D N -0.279 119.937 120.400 -0.307 0.000 2.317 643 D HA -0.054 4.587 4.640 0.001 0.000 0.211 643 D C -0.091 176.195 176.300 -0.023 0.000 0.966 643 D CA 0.373 54.262 54.000 -0.185 0.000 0.876 643 D CB 0.007 40.683 40.800 -0.206 0.000 0.927 643 D HN -0.001 nan 8.370 nan 0.000 0.519 644 F N 1.038 120.957 119.950 -0.050 0.000 2.578 644 F HA 0.117 4.644 4.527 0.000 0.000 0.376 644 F C 1.138 176.957 175.800 0.032 0.000 1.085 644 F CA -0.524 57.503 58.000 0.045 0.000 1.260 644 F CB 0.395 39.355 39.000 -0.066 0.000 1.095 644 F HN -0.363 nan 8.300 nan 0.000 0.573 645 S N 4.180 120.028 115.700 0.246 0.000 2.721 645 S HA 0.385 4.855 4.470 0.001 0.000 0.264 645 S C -1.499 172.948 174.600 -0.255 0.000 1.161 645 S CA -0.363 57.847 58.200 0.017 0.000 1.113 645 S CB -0.050 63.184 63.200 0.056 0.000 1.079 645 S HN 0.772 nan 8.310 nan 0.000 0.479 646 H N 4.735 123.557 119.070 -0.414 0.000 3.123 646 H HA 0.322 4.878 4.556 0.001 0.000 0.346 646 H C -2.681 172.490 175.328 -0.263 0.000 1.138 646 H CA -1.047 54.686 56.048 -0.525 0.000 1.273 646 H CB 2.456 31.570 29.762 -1.078 0.000 1.926 646 H HN 0.373 nan 8.280 nan 0.000 0.524 647 P HA -0.030 nan 4.420 nan 0.000 0.226 647 P C 0.039 177.391 177.300 0.088 0.000 1.153 647 P CA 0.923 64.006 63.100 -0.029 0.000 0.777 647 P CB 0.465 32.112 31.700 -0.089 0.000 0.794 648 N N -0.904 117.954 118.700 0.264 0.000 2.235 648 N HA 0.154 4.895 4.740 0.001 0.000 0.209 648 N C -0.688 174.830 175.510 0.013 0.000 1.122 648 N CA -0.119 52.998 53.050 0.112 0.000 0.845 648 N CB 0.674 39.213 38.487 0.086 0.000 1.004 648 N HN -0.068 nan 8.380 nan 0.000 0.499 649 V N 1.221 121.148 119.914 0.021 0.000 2.638 649 V HA 0.318 4.438 4.120 0.001 0.000 0.306 649 V C -0.024 176.139 176.094 0.115 0.000 1.052 649 V CA -1.086 61.243 62.300 0.049 0.000 0.885 649 V CB 2.369 34.151 31.823 -0.067 0.000 0.999 649 V HN 0.128 nan 8.190 nan 0.000 0.424 650 I N 3.786 124.466 120.570 0.183 0.000 2.813 650 I HA 0.196 4.366 4.170 0.001 0.000 0.287 650 I C 0.666 176.916 176.117 0.221 0.000 1.196 650 I CA 0.140 61.530 61.300 0.150 0.000 1.421 650 I CB 0.449 38.492 38.000 0.073 0.000 1.365 650 I HN 0.678 nan 8.210 nan 0.000 0.591 651 R N 7.191 127.775 120.500 0.141 0.000 2.229 651 R HA 0.396 4.736 4.340 0.001 0.000 0.332 651 R C -1.007 175.364 176.300 0.118 0.000 0.989 651 R CA -0.666 55.516 56.100 0.136 0.000 0.842 651 R CB 0.941 31.288 30.300 0.078 0.000 1.119 651 R HN 0.671 nan 8.270 nan 0.000 0.456 652 L N 5.620 126.926 121.223 0.138 0.000 2.410 652 L HA 0.147 4.487 4.340 0.001 0.000 0.273 652 L C -0.005 176.890 176.870 0.042 0.000 1.152 652 L CA 0.070 54.965 54.840 0.092 0.000 0.855 652 L CB 0.603 42.719 42.059 0.096 0.000 1.129 652 L HN 0.875 nan 8.230 nan 0.000 0.463 653 L N 5.265 126.510 121.223 0.037 0.000 2.416 653 L HA 0.433 4.774 4.340 0.001 0.000 0.216 653 L C 0.991 177.867 176.870 0.009 0.000 1.098 653 L CA 0.537 55.391 54.840 0.022 0.000 0.840 653 L CB -0.270 41.807 42.059 0.029 0.000 0.981 653 L HN 0.936 nan 8.230 nan 0.000 0.462 654 G N -0.459 108.346 108.800 0.010 0.000 2.359 654 G HA2 0.294 4.254 3.960 0.001 0.000 0.293 654 G HA3 0.294 4.254 3.960 0.001 0.000 0.293 654 G C -1.670 173.243 174.900 0.021 0.000 1.300 654 G CA -0.245 44.856 45.100 0.001 0.000 0.888 654 G HN -0.091 nan 8.290 nan 0.000 0.541 655 V N -3.257 116.672 119.914 0.026 0.000 2.823 655 V HA 0.863 4.983 4.120 0.001 0.000 0.312 655 V C 0.049 176.181 176.094 0.064 0.000 1.072 655 V CA -1.032 61.309 62.300 0.068 0.000 0.937 655 V CB 1.230 33.119 31.823 0.109 0.000 1.013 655 V HN 1.244 nan 8.190 nan 0.000 0.430 656 C N 3.229 122.574 119.300 0.074 0.000 2.562 656 C HA 0.823 5.284 4.460 0.001 0.000 0.332 656 C C -0.232 174.795 174.990 0.061 0.000 1.201 656 C CA -0.380 58.670 59.018 0.054 0.000 1.803 656 C CB 1.134 28.897 27.740 0.038 0.000 2.328 656 C HN 0.882 nan 8.230 nan 0.000 0.500 657 I N 2.100 122.695 120.570 0.043 0.000 2.500 657 I HA 0.271 4.441 4.170 0.001 0.000 0.286 657 I C -0.461 175.667 176.117 0.017 0.000 1.063 657 I CA -0.043 61.277 61.300 0.033 0.000 1.062 657 I CB 1.346 39.371 38.000 0.040 0.000 1.223 657 I HN 0.597 nan 8.210 nan 0.000 0.435 658 E N 7.631 127.836 120.200 0.008 0.000 2.081 658 E HA 0.354 4.704 4.350 0.001 0.000 0.281 658 E C -0.066 176.533 176.600 -0.002 0.000 0.986 658 E CA -0.634 55.767 56.400 0.002 0.000 0.796 658 E CB 1.253 30.952 29.700 -0.001 0.000 1.085 658 E HN 0.537 nan 8.360 nan 0.000 0.398 659 M N 0.510 120.110 119.600 -0.000 0.000 2.198 659 M HA 0.145 4.625 4.480 0.001 0.000 0.292 659 M C 0.183 176.479 176.300 -0.006 0.000 1.150 659 M CA 0.297 55.596 55.300 -0.002 0.000 1.168 659 M CB 0.490 33.091 32.600 0.001 0.000 1.388 659 M HN 0.155 nan 8.290 nan 0.000 0.447 660 S N 0.786 116.482 115.700 -0.007 0.000 2.442 660 S HA 0.511 4.981 4.470 0.001 0.000 0.297 660 S C -0.383 174.213 174.600 -0.006 0.000 1.131 660 S CA -0.638 57.556 58.200 -0.009 0.000 1.092 660 S CB 0.646 63.838 63.200 -0.012 0.000 0.998 660 S HN 0.806 nan 8.310 nan 0.000 0.478 668 M N 1.761 121.400 119.600 0.065 0.000 2.263 668 M HA 0.489 4.970 4.480 0.001 0.000 0.295 668 M C 0.266 176.640 176.300 0.123 0.000 1.028 668 M CA -1.067 54.276 55.300 0.072 0.000 0.921 668 M CB 2.922 35.548 32.600 0.045 0.000 1.601 668 M HN 0.255 nan 8.290 nan 0.000 0.440 669 V N 1.321 121.318 119.914 0.137 0.000 2.607 669 V HA 0.606 4.727 4.120 0.001 0.000 0.289 669 V C -0.454 175.688 176.094 0.080 0.000 1.053 669 V CA -0.596 61.781 62.300 0.128 0.000 0.996 669 V CB 0.974 32.885 31.823 0.146 0.000 0.995 669 V HN 0.667 nan 8.190 nan 0.000 0.476 670 I N 5.367 125.976 120.570 0.065 0.000 2.362 670 I HA 0.623 4.793 4.170 0.001 0.000 0.289 670 I C -0.242 175.907 176.117 0.053 0.000 0.994 670 I CA -0.642 60.691 61.300 0.054 0.000 1.158 670 I CB 0.893 38.918 38.000 0.043 0.000 1.315 670 I HN 0.641 nan 8.210 nan 0.000 0.451 671 L N 7.378 128.636 121.223 0.058 0.000 2.371 671 L HA 0.591 4.931 4.340 0.001 0.000 0.262 671 L C -2.375 174.538 176.870 0.072 0.000 1.006 671 L CA -1.763 53.111 54.840 0.057 0.000 0.818 671 L CB 2.591 44.674 42.059 0.040 0.000 1.354 671 L HN 0.326 nan 8.230 nan 0.000 0.415 672 P HA -0.059 nan 4.420 nan 0.000 0.266 672 P C -0.819 176.547 177.300 0.111 0.000 1.195 672 P CA 0.065 63.214 63.100 0.082 0.000 0.768 672 P CB 0.321 32.051 31.700 0.050 0.000 0.838 673 F N 4.165 124.111 119.950 -0.007 0.000 2.443 673 F HA 0.271 4.798 4.527 0.000 0.000 0.353 673 F C 0.100 175.887 175.800 -0.021 0.000 1.101 673 F CA -0.163 57.829 58.000 -0.013 0.000 1.226 673 F CB 0.451 39.441 39.000 -0.016 0.000 1.140 673 F HN 0.124 nan 8.300 nan 0.000 0.557 674 M N 7.700 126.849 119.600 -0.751 0.000 2.044 674 M HA 0.187 4.667 4.480 0.001 0.000 0.333 674 M C 0.686 176.421 176.300 -0.941 0.000 1.004 674 M CA -0.529 54.412 55.300 -0.598 0.000 0.954 674 M CB 1.677 34.089 32.600 -0.314 0.000 1.468 674 M HN 0.750 nan 8.290 nan 0.000 0.414 675 K N 1.273 121.213 120.400 -0.766 0.000 2.211 675 K HA -0.115 4.205 4.320 0.001 0.000 0.203 675 K C 0.521 176.916 176.600 -0.341 0.000 1.050 675 K CA 1.647 57.583 56.287 -0.585 0.000 0.945 675 K CB -0.136 32.174 32.500 -0.316 0.000 0.732 675 K HN 0.417 nan 8.250 nan 0.000 0.451 676 Y N 1.526 121.740 120.300 -0.143 0.000 2.561 676 Y HA 0.171 4.722 4.550 0.000 0.000 0.291 676 Y C 1.548 177.434 175.900 -0.025 0.000 1.141 676 Y CA 0.296 58.371 58.100 -0.041 0.000 1.303 676 Y CB -0.299 38.107 38.460 -0.091 0.000 1.015 676 Y HN 0.441 nan 8.280 nan 0.000 0.547 677 G N 0.698 109.494 108.800 -0.007 0.000 2.642 677 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 677 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 677 G C -0.614 174.278 174.900 -0.013 0.000 1.338 677 G CA -0.319 44.776 45.100 -0.008 0.000 0.883 677 G HN 0.337 nan 8.290 nan 0.000 0.570 678 D N 0.029 120.432 120.400 0.005 0.000 2.313 678 D HA 0.333 4.973 4.640 0.001 0.000 0.247 678 D C 1.677 177.972 176.300 -0.008 0.000 1.094 678 D CA -0.234 53.757 54.000 -0.015 0.000 0.925 678 D CB 1.791 42.592 40.800 0.002 0.000 1.188 678 D HN 0.638 nan 8.370 nan 0.000 0.430 679 L N 1.485 122.674 121.223 -0.058 0.000 2.083 679 L HA -0.209 4.131 4.340 0.001 0.000 0.209 679 L C 2.287 179.168 176.870 0.018 0.000 1.083 679 L CA 1.680 56.454 54.840 -0.109 0.000 0.752 679 L CB -0.917 41.022 42.059 -0.200 0.000 0.899 679 L HN 0.649 nan 8.230 nan 0.000 0.433 680 H N -1.227 117.817 119.070 -0.044 0.000 2.321 680 H HA -0.139 4.418 4.556 0.001 0.000 0.300 680 H C 1.573 176.859 175.328 -0.070 0.000 1.087 680 H CA 1.872 57.906 56.048 -0.024 0.000 1.319 680 H CB 0.248 30.005 29.762 -0.008 0.000 1.379 680 H HN 0.395 nan 8.280 nan 0.000 0.501 681 T N 0.044 114.512 114.554 -0.144 0.000 2.995 681 T HA -0.136 4.214 4.350 0.001 0.000 0.269 681 T C 1.632 176.029 174.700 -0.505 0.000 1.091 681 T CA 0.977 62.831 62.100 -0.409 0.000 1.128 681 T CB -0.473 68.204 68.868 -0.320 0.000 0.891 681 T HN 0.417 nan 8.240 nan 0.000 0.492 682 Y N 1.667 121.809 120.300 -0.263 0.000 2.220 682 Y HA 0.050 4.600 4.550 0.001 0.000 0.291 682 Y C 1.923 177.773 175.900 -0.084 0.000 1.129 682 Y CA 0.891 58.939 58.100 -0.087 0.000 1.161 682 Y CB -0.356 38.071 38.460 -0.055 0.000 0.997 682 Y HN 0.071 nan 8.280 nan 0.000 0.522 683 L N -0.392 120.834 121.223 0.006 0.000 2.012 683 L HA -0.295 4.045 4.340 0.001 0.000 0.210 683 L C 2.413 179.191 176.870 -0.153 0.000 1.073 683 L CA 1.532 56.346 54.840 -0.043 0.000 0.748 683 L CB -0.830 41.220 42.059 -0.015 0.000 0.891 683 L HN 0.284 nan 8.230 nan 0.000 0.431 684 L N -1.593 119.476 121.223 -0.256 0.000 1.989 684 L HA -0.280 4.060 4.340 0.001 0.000 0.211 684 L C 2.600 179.392 176.870 -0.130 0.000 1.071 684 L CA 1.709 56.407 54.840 -0.237 0.000 0.749 684 L CB -0.917 40.936 42.059 -0.343 0.000 0.890 684 L HN 0.206 nan 8.230 nan 0.000 0.431 685 Y N 0.327 120.528 120.300 -0.165 0.000 2.193 685 Y HA -0.338 4.213 4.550 0.000 0.000 0.285 685 Y C 3.091 178.865 175.900 -0.210 0.000 1.166 685 Y CA 1.040 59.034 58.100 -0.177 0.000 1.181 685 Y CB -0.378 37.956 38.460 -0.210 0.000 0.976 685 Y HN 0.372 nan 8.280 nan 0.000 0.520 686 S N 0.629 116.253 115.700 -0.127 0.000 2.469 686 S HA -0.148 4.322 4.470 0.001 0.000 0.238 686 S C 1.549 176.113 174.600 -0.061 0.000 0.998 686 S CA 0.691 58.798 58.200 -0.154 0.000 0.957 686 S CB -0.310 62.765 63.200 -0.209 0.000 0.764 686 S HN 0.416 nan 8.310 nan 0.000 0.514 687 R N 0.319 120.796 120.500 -0.039 0.000 2.310 687 R HA 0.351 4.692 4.340 0.001 0.000 0.202 687 R C -0.360 175.947 176.300 0.012 0.000 0.933 687 R CA 0.136 56.233 56.100 -0.006 0.000 1.054 687 R CB -0.165 30.123 30.300 -0.020 0.000 0.985 687 R HN 0.445 nan 8.270 nan 0.000 0.489 688 L N 0.772 122.004 121.223 0.014 0.000 2.346 688 L HA 0.326 4.667 4.340 0.001 0.000 0.274 688 L C 0.421 177.291 176.870 -0.001 0.000 1.007 688 L CA -1.086 53.763 54.840 0.015 0.000 0.818 688 L CB 1.697 43.776 42.059 0.033 0.000 1.284 688 L HN -0.111 nan 8.230 nan 0.000 0.424 689 E N 0.808 121.007 120.200 -0.002 0.000 2.442 689 E HA -0.010 4.340 4.350 0.001 0.000 0.260 689 E C 1.092 177.676 176.600 -0.025 0.000 1.148 689 E CA 1.194 57.588 56.400 -0.010 0.000 0.976 689 E CB 0.495 30.191 29.700 -0.007 0.000 0.967 689 E HN 0.937 nan 8.360 nan 0.000 0.454 690 T N -2.243 112.294 114.554 -0.029 0.000 11.675 690 T HA -0.231 4.119 4.350 0.001 0.000 0.407 690 T C 0.851 175.507 174.700 -0.072 0.000 1.535 690 T CA 1.532 63.605 62.100 -0.044 0.000 2.503 690 T CB -1.872 66.966 68.868 -0.050 0.000 2.785 690 T HN 0.763 nan 8.240 nan 0.000 0.895 691 G N 3.189 111.934 108.800 -0.092 0.000 2.599 691 G HA2 0.567 4.527 3.960 0.001 0.000 0.264 691 G HA3 0.567 4.527 3.960 0.001 0.000 0.264 691 G C -2.340 172.503 174.900 -0.095 0.000 1.200 691 G CA -0.796 44.227 45.100 -0.129 0.000 0.896 691 G HN 0.603 nan 8.290 nan 0.000 0.536 692 P HA 0.148 nan 4.420 nan 0.000 0.263 692 P C 0.555 177.806 177.300 -0.081 0.000 1.162 692 P CA 0.410 63.434 63.100 -0.127 0.000 0.758 692 P CB -0.191 31.282 31.700 -0.378 0.000 0.773 693 K N 2.588 122.980 120.400 -0.014 0.000 2.402 693 K HA -0.115 4.206 4.320 0.001 0.000 0.265 693 K C 0.398 177.025 176.600 0.045 0.000 0.978 693 K CA 0.242 56.545 56.287 0.027 0.000 0.913 693 K CB -0.907 31.619 32.500 0.043 0.000 0.954 693 K HN 0.802 nan 8.250 nan 0.000 0.511 694 H N 0.390 119.448 119.070 -0.020 0.000 3.187 694 H HA 0.135 4.692 4.556 0.000 0.000 0.286 694 H C 0.013 175.339 175.328 -0.003 0.000 0.944 694 H CA 0.368 56.407 56.048 -0.015 0.000 1.429 694 H CB -0.518 29.234 29.762 -0.017 0.000 1.483 694 H HN 0.446 nan 8.280 nan 0.000 0.555 695 I N 9.340 129.741 120.570 -0.282 0.000 2.494 695 I HA 0.088 4.258 4.170 0.001 0.000 0.289 695 I C -1.698 174.274 176.117 -0.242 0.000 1.106 695 I CA -1.687 59.510 61.300 -0.171 0.000 1.369 695 I CB 0.408 38.376 38.000 -0.053 0.000 1.410 695 I HN 0.605 nan 8.210 nan 0.000 0.523 696 P HA 0.045 nan 4.420 nan 0.000 0.276 696 P C 0.672 177.936 177.300 -0.061 0.000 1.261 696 P CA -0.587 62.518 63.100 0.007 0.000 0.800 696 P CB 1.300 33.023 31.700 0.039 0.000 1.066 697 L N 1.340 122.550 121.223 -0.022 0.000 2.013 697 L HA -0.263 4.077 4.340 0.001 0.000 0.212 697 L C 2.451 179.281 176.870 -0.066 0.000 1.073 697 L CA 2.237 57.055 54.840 -0.036 0.000 0.753 697 L CB -1.652 40.402 42.059 -0.008 0.000 0.890 697 L HN 0.262 nan 8.230 nan 0.000 0.432 698 Q N -0.960 118.802 119.800 -0.063 0.000 2.133 698 Q HA -0.206 4.134 4.340 0.001 0.000 0.208 698 Q C 2.074 177.984 176.000 -0.150 0.000 0.991 698 Q CA 2.737 58.494 55.803 -0.078 0.000 0.867 698 Q CB -0.945 27.758 28.738 -0.059 0.000 0.911 698 Q HN 0.580 nan 8.270 nan 0.000 0.417 699 T N 0.532 114.950 114.554 -0.226 0.000 2.812 699 T HA -0.027 4.323 4.350 0.001 0.000 0.264 699 T C 1.775 176.046 174.700 -0.715 0.000 1.042 699 T CA 0.843 62.663 62.100 -0.467 0.000 1.140 699 T CB -0.235 68.359 68.868 -0.457 0.000 0.870 699 T HN 0.149 nan 8.240 nan 0.000 0.445 700 L N 0.505 121.492 121.223 -0.392 0.000 2.079 700 L HA -0.058 4.282 4.340 0.001 0.000 0.210 700 L C 2.498 179.349 176.870 -0.032 0.000 1.081 700 L CA 1.094 55.845 54.840 -0.148 0.000 0.752 700 L CB -0.652 41.395 42.059 -0.019 0.000 0.896 700 L HN 0.266 nan 8.230 nan 0.000 0.433 701 L N -0.511 120.675 121.223 -0.062 0.000 2.072 701 L HA -0.189 4.151 4.340 0.001 0.000 0.205 701 L C 2.670 179.559 176.870 0.032 0.000 1.079 701 L CA 0.913 55.761 54.840 0.012 0.000 0.752 701 L CB -0.415 41.647 42.059 0.004 0.000 0.906 701 L HN 0.174 nan 8.230 nan 0.000 0.436 702 K N 0.372 120.737 120.400 -0.058 0.000 2.074 702 K HA -0.211 4.110 4.320 0.001 0.000 0.209 702 K C 1.878 178.561 176.600 0.139 0.000 1.048 702 K CA 1.714 57.993 56.287 -0.014 0.000 0.926 702 K CB -0.383 32.049 32.500 -0.113 0.000 0.713 702 K HN -0.009 nan 8.250 nan 0.000 0.444 703 F N 0.362 120.340 119.950 0.046 0.000 2.095 703 F HA -0.180 4.347 4.527 0.000 0.000 0.298 703 F C 2.172 178.037 175.800 0.109 0.000 1.104 703 F CA 1.333 59.366 58.000 0.056 0.000 1.232 703 F CB -0.837 38.190 39.000 0.046 0.000 0.987 703 F HN 0.052 nan 8.300 nan 0.000 0.475 704 M N -0.965 118.838 119.600 0.337 0.000 2.132 704 M HA -0.158 4.322 4.480 0.001 0.000 0.263 704 M C 2.177 178.684 176.300 0.344 0.000 1.065 704 M CA 1.063 56.569 55.300 0.343 0.000 1.122 704 M CB -0.638 32.117 32.600 0.258 0.000 1.365 704 M HN -0.088 nan 8.290 nan 0.000 0.411 705 V N 0.725 120.777 119.914 0.230 0.000 2.255 705 V HA -0.307 3.813 4.120 0.001 0.000 0.247 705 V C 1.755 177.929 176.094 0.135 0.000 1.051 705 V CA 2.150 64.549 62.300 0.164 0.000 1.018 705 V CB -0.856 31.034 31.823 0.112 0.000 0.641 705 V HN 0.387 nan 8.190 nan 0.000 0.445 706 D N 0.190 120.677 120.400 0.146 0.000 2.154 706 D HA -0.210 4.430 4.640 0.001 0.000 0.190 706 D C 1.944 178.287 176.300 0.071 0.000 1.003 706 D CA 1.868 55.937 54.000 0.115 0.000 0.849 706 D CB -0.375 40.509 40.800 0.140 0.000 0.942 706 D HN 0.463 nan 8.370 nan 0.000 0.446 707 I N 0.594 121.238 120.570 0.123 0.000 2.315 707 I HA -0.226 3.944 4.170 0.001 0.000 0.248 707 I C 2.446 178.482 176.117 -0.136 0.000 1.117 707 I CA 0.943 62.291 61.300 0.080 0.000 1.404 707 I CB -0.282 37.901 38.000 0.304 0.000 1.071 707 I HN -0.054 nan 8.210 nan 0.000 0.419 708 A N 1.212 123.964 122.820 -0.114 0.000 1.883 708 A HA -0.182 4.138 4.320 0.001 0.000 0.217 708 A C 2.327 179.774 177.584 -0.229 0.000 1.186 708 A CA 1.575 53.429 52.037 -0.306 0.000 0.624 708 A CB -0.911 18.047 19.000 -0.070 0.000 0.822 708 A HN 0.361 nan 8.150 nan 0.000 0.444 709 L N -0.756 120.404 121.223 -0.105 0.000 2.017 709 L HA -0.127 4.213 4.340 0.001 0.000 0.208 709 L C 2.900 179.592 176.870 -0.298 0.000 1.073 709 L CA 1.184 55.967 54.840 -0.095 0.000 0.745 709 L CB -0.876 41.213 42.059 0.051 0.000 0.894 709 L HN 0.500 nan 8.230 nan 0.000 0.432 710 G N -0.297 108.324 108.800 -0.298 0.000 2.476 710 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 710 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 710 G C 1.529 176.200 174.900 -0.381 0.000 1.164 710 G CA 0.889 45.765 45.100 -0.373 0.000 0.768 710 G HN 0.137 nan 8.290 nan 0.000 0.560 711 M N 0.373 119.669 119.600 -0.508 0.000 2.229 711 M HA 0.060 4.540 4.480 0.001 0.000 0.264 711 M C 2.168 178.014 176.300 -0.757 0.000 1.063 711 M CA 0.828 55.615 55.300 -0.855 0.000 1.114 711 M CB -1.028 30.518 32.600 -1.756 0.000 1.387 711 M HN 0.466 nan 8.290 nan 0.000 0.420 712 E N -0.090 119.833 120.200 -0.461 0.000 2.033 712 E HA -0.274 4.076 4.350 0.001 0.000 0.199 712 E C 2.063 178.599 176.600 -0.106 0.000 1.011 712 E CA 1.672 57.985 56.400 -0.145 0.000 0.815 712 E CB -0.303 29.371 29.700 -0.043 0.000 0.755 712 E HN 0.457 nan 8.360 nan 0.000 0.451 713 Y N 1.088 121.212 120.300 -0.294 0.000 2.114 713 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 713 Y C 1.999 177.752 175.900 -0.244 0.000 1.165 713 Y CA 1.970 59.916 58.100 -0.256 0.000 1.148 713 Y CB -0.276 37.910 38.460 -0.455 0.000 0.972 713 Y HN 0.069 nan 8.280 nan 0.000 0.504 714 L N -1.319 119.733 121.223 -0.285 0.000 2.056 714 L HA -0.205 4.136 4.340 0.001 0.000 0.207 714 L C 2.760 179.543 176.870 -0.145 0.000 1.078 714 L CA 1.485 56.127 54.840 -0.329 0.000 0.749 714 L CB -0.808 41.127 42.059 -0.207 0.000 0.901 714 L HN 0.172 nan 8.230 nan 0.000 0.433 715 S N 0.012 115.659 115.700 -0.088 0.000 2.400 715 S HA -0.157 4.314 4.470 0.001 0.000 0.232 715 S C 1.741 176.339 174.600 -0.003 0.000 1.025 715 S CA 1.359 59.581 58.200 0.037 0.000 0.993 715 S CB -0.193 63.113 63.200 0.176 0.000 0.808 715 S HN 0.448 nan 8.310 nan 0.000 0.478 716 N N 1.127 119.780 118.700 -0.079 0.000 2.171 716 N HA 0.005 4.745 4.740 0.001 0.000 0.184 716 N C 1.601 177.050 175.510 -0.102 0.000 1.021 716 N CA 0.808 53.808 53.050 -0.084 0.000 0.854 716 N CB -0.386 38.034 38.487 -0.112 0.000 0.994 716 N HN 0.278 nan 8.380 nan 0.000 0.426 717 R N 1.139 121.528 120.500 -0.185 0.000 2.357 717 R HA 0.149 4.489 4.340 0.001 0.000 0.202 717 R C -0.179 176.140 176.300 0.032 0.000 1.047 717 R CA 0.054 56.091 56.100 -0.106 0.000 1.034 717 R CB -0.508 29.688 30.300 -0.173 0.000 0.875 717 R HN 0.290 nan 8.270 nan 0.000 0.473 718 N N -0.523 118.196 118.700 0.032 0.000 2.740 718 N HA -0.269 4.471 4.740 0.001 0.000 0.248 718 N C -1.169 174.420 175.510 0.132 0.000 1.062 718 N CA 0.445 53.537 53.050 0.069 0.000 0.704 718 N CB -0.776 37.742 38.487 0.052 0.000 0.968 718 N HN 0.153 nan 8.380 nan 0.000 0.547 719 F N 1.140 121.079 119.950 -0.019 0.000 2.415 719 F HA 0.435 4.962 4.527 0.000 0.000 0.348 719 F C -0.253 175.571 175.800 0.039 0.000 1.119 719 F CA -0.855 57.148 58.000 0.006 0.000 1.069 719 F CB 0.676 39.663 39.000 -0.021 0.000 1.124 719 F HN -0.132 nan 8.300 nan 0.000 0.472 720 L N 7.023 127.842 121.223 -0.673 0.000 2.257 720 L HA 0.181 4.521 4.340 0.001 0.000 0.290 720 L C 1.203 177.722 176.870 -0.586 0.000 1.044 720 L CA 0.019 54.625 54.840 -0.390 0.000 0.810 720 L CB 0.467 42.410 42.059 -0.194 0.000 1.193 720 L HN 0.722 nan 8.230 nan 0.000 0.425 721 H N 4.845 123.811 119.070 -0.174 0.000 2.268 721 H HA -0.034 4.522 4.556 0.001 0.000 0.304 721 H C 0.529 175.828 175.328 -0.049 0.000 1.064 721 H CA 1.856 57.921 56.048 0.028 0.000 1.316 721 H CB 0.567 30.454 29.762 0.209 0.000 1.386 721 H HN 0.615 nan 8.280 nan 0.000 0.496 722 R N -0.497 120.087 120.500 0.139 0.000 3.954 722 R HA -0.179 4.161 4.340 0.001 0.000 0.422 722 R C -0.586 175.766 176.300 0.087 0.000 1.091 722 R CA 1.059 57.044 56.100 -0.193 0.000 1.168 722 R CB -1.848 28.152 30.300 -0.500 0.000 1.752 722 R HN 0.339 nan 8.270 nan 0.000 0.547 723 D N 0.032 120.646 120.400 0.356 0.000 3.404 723 D HA 0.153 4.793 4.640 0.001 0.000 0.329 723 D C -1.289 175.033 176.300 0.038 0.000 1.421 723 D CA -0.463 53.644 54.000 0.179 0.000 0.742 723 D CB 0.425 41.297 40.800 0.119 0.000 1.290 723 D HN 0.099 nan 8.370 nan 0.000 0.600 724 L N 1.438 122.608 121.223 -0.088 0.000 2.290 724 L HA 0.827 5.167 4.340 0.001 0.000 0.284 724 L C -0.647 176.187 176.870 -0.061 0.000 1.078 724 L CA 0.139 54.845 54.840 -0.223 0.000 0.815 724 L CB 0.824 42.778 42.059 -0.175 0.000 1.162 724 L HN 0.205 nan 8.230 nan 0.000 0.435 725 A N 3.767 126.510 122.820 -0.129 0.000 2.586 725 A HA 0.684 5.004 4.320 0.001 0.000 0.291 725 A C 0.340 177.897 177.584 -0.045 0.000 1.062 725 A CA -0.144 51.778 52.037 -0.191 0.000 0.666 725 A CB 0.361 18.787 19.000 -0.957 0.000 1.281 725 A HN 1.072 nan 8.150 nan 0.000 0.421 726 A N 0.390 123.255 122.820 0.075 0.000 2.015 726 A HA -0.084 4.236 4.320 0.001 0.000 0.219 726 A C 1.902 179.489 177.584 0.006 0.000 1.163 726 A CA 1.849 53.932 52.037 0.078 0.000 0.646 726 A CB -0.594 18.520 19.000 0.190 0.000 0.806 726 A HN 1.117 nan 8.150 nan 0.000 0.448 727 R N -0.211 120.216 120.500 -0.121 0.000 2.193 727 R HA -0.050 4.290 4.340 0.001 0.000 0.229 727 R C 0.376 176.623 176.300 -0.089 0.000 1.110 727 R CA 1.823 57.855 56.100 -0.115 0.000 0.988 727 R CB -0.602 29.552 30.300 -0.242 0.000 0.871 727 R HN 0.575 nan 8.270 nan 0.000 0.458 728 N N -0.410 118.232 118.700 -0.098 0.000 2.275 728 N HA 0.183 4.924 4.740 0.001 0.000 0.236 728 N C -1.264 174.224 175.510 -0.037 0.000 1.154 728 N CA -0.678 52.332 53.050 -0.067 0.000 0.866 728 N CB 0.982 39.438 38.487 -0.052 0.000 1.093 728 N HN 0.113 nan 8.380 nan 0.000 0.515 729 C N 1.355 120.634 119.300 -0.035 0.000 2.408 729 C HA 0.544 5.004 4.460 0.001 0.000 0.321 729 C C -0.166 174.784 174.990 -0.067 0.000 1.245 729 C CA -1.006 57.992 59.018 -0.035 0.000 1.523 729 C CB 0.541 28.270 27.740 -0.020 0.000 2.178 729 C HN 0.294 nan 8.230 nan 0.000 0.488 730 M N 2.805 122.362 119.600 -0.071 0.000 2.598 730 M HA 0.566 5.047 4.480 0.001 0.000 0.317 730 M C -0.543 175.692 176.300 -0.108 0.000 1.201 730 M CA -0.646 54.602 55.300 -0.088 0.000 0.971 730 M CB 1.102 33.654 32.600 -0.081 0.000 1.657 730 M HN 0.499 nan 8.290 nan 0.000 0.470 731 L N 1.957 123.110 121.223 -0.117 0.000 2.282 731 L HA 0.443 4.783 4.340 0.001 0.000 0.288 731 L C 0.576 177.445 176.870 -0.002 0.000 1.033 731 L CA -0.536 54.241 54.840 -0.105 0.000 0.807 731 L CB 1.155 43.087 42.059 -0.211 0.000 1.209 731 L HN 0.596 nan 8.230 nan 0.000 0.423 732 R N 1.223 121.737 120.500 0.022 0.000 2.726 732 R HA 0.045 4.385 4.340 0.001 0.000 0.272 732 R C 0.262 176.646 176.300 0.139 0.000 1.097 732 R CA -0.770 55.354 56.100 0.039 0.000 1.198 732 R CB 0.603 30.923 30.300 0.034 0.000 1.114 732 R HN 0.545 nan 8.270 nan 0.000 0.550 733 D N 0.928 121.364 120.400 0.060 0.000 2.311 733 D HA -0.148 4.493 4.640 0.001 0.000 0.212 733 D C 0.668 177.107 176.300 0.232 0.000 0.972 733 D CA 1.397 55.439 54.000 0.070 0.000 0.887 733 D CB -0.124 40.660 40.800 -0.027 0.000 0.915 733 D HN 0.520 nan 8.370 nan 0.000 0.497 734 D N -1.196 119.298 120.400 0.156 0.000 2.424 734 D HA 0.019 4.659 4.640 0.001 0.000 0.220 734 D C 0.715 177.075 176.300 0.101 0.000 1.150 734 D CA -0.194 53.880 54.000 0.123 0.000 0.831 734 D CB 0.086 40.929 40.800 0.072 0.000 0.981 734 D HN -0.193 nan 8.370 nan 0.000 0.500 735 M N -0.594 119.073 119.600 0.112 0.000 2.908 735 M HA -0.164 4.316 4.480 0.001 0.000 0.191 735 M C -0.464 175.886 176.300 0.084 0.000 0.619 735 M CA 0.664 55.986 55.300 0.037 0.000 0.709 735 M CB -3.020 29.580 32.600 0.000 0.000 2.554 735 M HN 0.109 nan 8.290 nan 0.000 0.356 736 T N 0.862 115.460 114.554 0.073 0.000 2.919 736 T HA 0.420 4.770 4.350 0.001 0.000 0.302 736 T C 0.766 175.495 174.700 0.049 0.000 1.031 736 T CA -0.433 61.711 62.100 0.074 0.000 1.127 736 T CB 1.597 70.497 68.868 0.053 0.000 0.952 736 T HN 0.145 nan 8.240 nan 0.000 0.540 737 V N 2.916 122.869 119.914 0.064 0.000 2.539 737 V HA 0.528 4.648 4.120 0.001 0.000 0.292 737 V C 0.570 176.678 176.094 0.023 0.000 1.045 737 V CA -0.858 61.446 62.300 0.005 0.000 0.945 737 V CB 0.872 32.694 31.823 -0.002 0.000 0.993 737 V HN 1.230 nan 8.190 nan 0.000 0.464 738 C N 2.919 122.221 119.300 0.004 0.000 2.889 738 C HA 0.885 5.345 4.460 0.001 0.000 0.307 738 C C -0.325 174.680 174.990 0.026 0.000 1.251 738 C CA -0.875 58.157 59.018 0.023 0.000 1.593 738 C CB 0.946 28.704 27.740 0.031 0.000 2.104 738 C HN 0.581 nan 8.230 nan 0.000 0.476 739 V N 2.107 122.060 119.914 0.065 0.000 2.607 739 V HA 0.728 4.849 4.120 0.001 0.000 0.289 739 V C 0.761 176.908 176.094 0.088 0.000 1.053 739 V CA 0.733 63.103 62.300 0.117 0.000 0.996 739 V CB 0.763 32.707 31.823 0.202 0.000 0.995 739 V HN 1.455 nan 8.190 nan 0.000 0.476 740 A N 2.214 125.010 122.820 -0.042 0.000 2.504 740 A HA 0.727 5.047 4.320 0.001 0.000 0.285 740 A C 0.155 177.430 177.584 -0.515 0.000 1.261 740 A CA -0.044 51.748 52.037 -0.408 0.000 0.741 740 A CB 0.897 19.759 19.000 -0.229 0.000 1.327 740 A HN 0.787 nan 8.150 nan 0.000 0.441 741 D N -1.997 118.007 120.400 -0.660 0.000 3.077 741 D HA -0.164 4.476 4.640 0.001 0.000 0.217 741 D C -0.216 175.939 176.300 -0.240 0.000 1.162 741 D CA 1.671 55.475 54.000 -0.328 0.000 0.943 741 D CB -1.670 39.065 40.800 -0.109 0.000 1.122 741 D HN 0.614 nan 8.370 nan 0.000 0.413 742 F N -0.753 119.123 119.950 -0.124 0.000 2.572 742 F HA 0.418 4.946 4.527 0.001 0.000 0.370 742 F C 1.968 177.705 175.800 -0.104 0.000 1.103 742 F CA -0.069 57.614 58.000 -0.529 0.000 1.286 742 F CB -0.335 38.394 39.000 -0.451 0.000 1.105 742 F HN 0.075 nan 8.300 nan 0.000 0.583 743 G N 2.298 111.155 108.800 0.094 0.000 2.620 743 G HA2 -0.276 3.684 3.960 0.001 0.000 0.315 743 G HA3 -0.276 3.684 3.960 0.001 0.000 0.315 743 G C 0.022 174.990 174.900 0.113 0.000 1.179 743 G CA 0.098 45.262 45.100 0.106 0.000 0.971 743 G HN 1.347 nan 8.290 nan 0.000 0.544 744 L N 0.061 121.387 121.223 0.171 0.000 3.746 744 L HA -0.046 4.294 4.340 0.001 0.000 0.542 744 L C 1.071 178.004 176.870 0.105 0.000 1.268 744 L CA 2.136 57.079 54.840 0.172 0.000 0.818 744 L CB -2.366 39.779 42.059 0.144 0.000 1.472 744 L HN 2.412 nan 8.230 nan 0.000 0.843 764 V N 1.393 121.436 119.914 0.215 0.000 2.380 764 V HA -0.235 3.885 4.120 0.001 0.000 0.251 764 V C 2.046 178.243 176.094 0.171 0.000 1.063 764 V CA 2.136 64.527 62.300 0.151 0.000 1.055 764 V CB -0.668 31.203 31.823 0.080 0.000 0.657 764 V HN 0.300 nan 8.190 nan 0.000 0.455 765 K N -1.474 119.073 120.400 0.244 0.000 2.525 765 K HA -0.053 4.267 4.320 0.001 0.000 0.192 765 K C 1.487 178.114 176.600 0.044 0.000 1.029 765 K CA 0.562 56.901 56.287 0.086 0.000 1.029 765 K CB -0.035 32.431 32.500 -0.056 0.000 0.814 765 K HN 0.594 nan 8.250 nan 0.000 0.503 766 W N 0.614 122.014 121.300 0.167 0.000 2.998 766 W HA 0.260 4.920 4.660 0.000 0.000 0.336 766 W C 0.117 176.769 176.519 0.221 0.000 1.112 766 W CA -0.334 57.155 57.345 0.240 0.000 1.682 766 W CB 0.485 30.063 29.460 0.196 0.000 1.065 766 W HN -0.121 nan 8.180 nan 0.000 0.570 767 I N 1.293 122.014 120.570 0.253 0.000 2.474 767 I HA 0.243 4.413 4.170 0.001 0.000 0.287 767 I C 0.795 176.622 176.117 -0.484 0.000 1.048 767 I CA -0.469 60.843 61.300 0.021 0.000 1.383 767 I CB 0.745 38.773 38.000 0.048 0.000 1.412 767 I HN -0.294 nan 8.210 nan 0.000 0.531 768 A N 5.336 127.682 122.820 -0.790 0.000 2.407 768 A HA 0.318 4.638 4.320 0.001 0.000 0.248 768 A C 1.236 178.277 177.584 -0.905 0.000 1.082 768 A CA -0.461 50.641 52.037 -1.558 0.000 0.785 768 A CB 0.123 18.574 19.000 -0.915 0.000 1.020 768 A HN 0.802 nan 8.150 nan 0.000 0.489 769 I N 0.758 120.743 120.570 -0.975 0.000 2.143 769 I HA -0.346 3.824 4.170 0.001 0.000 0.245 769 I C 2.184 178.211 176.117 -0.150 0.000 1.068 769 I CA 2.392 63.495 61.300 -0.328 0.000 1.326 769 I CB -0.920 36.984 38.000 -0.160 0.000 1.028 769 I HN 0.792 nan 8.210 nan 0.000 0.412 770 E N 1.886 121.970 120.200 -0.192 0.000 2.150 770 E HA -0.157 4.193 4.350 0.001 0.000 0.193 770 E C 1.945 178.477 176.600 -0.114 0.000 0.985 770 E CA 1.870 58.206 56.400 -0.107 0.000 0.814 770 E CB -0.699 28.944 29.700 -0.095 0.000 0.752 770 E HN 0.665 nan 8.360 nan 0.000 0.466 771 S N 0.985 116.592 115.700 -0.156 0.000 2.387 771 S HA -0.040 4.430 4.470 0.001 0.000 0.226 771 S C 1.929 176.471 174.600 -0.097 0.000 1.026 771 S CA 0.596 58.746 58.200 -0.083 0.000 0.972 771 S CB -0.211 62.967 63.200 -0.037 0.000 0.814 771 S HN 0.068 nan 8.310 nan 0.000 0.477 772 L N 1.836 122.965 121.223 -0.156 0.000 2.017 772 L HA 0.019 4.359 4.340 0.001 0.000 0.208 772 L C 2.529 179.172 176.870 -0.379 0.000 1.073 772 L CA 1.719 56.429 54.840 -0.216 0.000 0.745 772 L CB -1.293 40.668 42.059 -0.163 0.000 0.894 772 L HN 0.301 nan 8.230 nan 0.000 0.432 773 A N -0.818 121.788 122.820 -0.356 0.000 1.826 773 A HA -0.122 4.199 4.320 0.001 0.000 0.214 773 A C 2.032 179.501 177.584 -0.191 0.000 1.212 773 A CA 2.006 53.826 52.037 -0.361 0.000 0.605 773 A CB -1.332 17.633 19.000 -0.059 0.000 0.861 773 A HN 0.458 nan 8.150 nan 0.000 0.447 774 D N -2.913 117.423 120.400 -0.106 0.000 2.369 774 D HA 0.378 5.018 4.640 0.001 0.000 0.211 774 D C 1.424 177.695 176.300 -0.047 0.000 1.077 774 D CA 1.779 55.740 54.000 -0.064 0.000 0.842 774 D CB -0.267 40.511 40.800 -0.037 0.000 0.947 774 D HN 1.370 nan 8.370 nan 0.000 0.509 775 R N -1.519 118.953 120.500 -0.048 0.000 3.590 775 R HA -0.123 4.217 4.340 0.001 0.000 0.463 775 R C 1.352 177.672 176.300 0.033 0.000 0.657 775 R CA 0.952 57.047 56.100 -0.010 0.000 1.512 775 R CB -2.882 27.409 30.300 -0.015 0.000 2.154 775 R HN 1.009 nan 8.270 nan 0.000 0.409 776 V N 0.139 120.063 119.914 0.016 0.000 2.790 776 V HA 0.330 4.451 4.120 0.001 0.000 0.304 776 V C 0.314 176.457 176.094 0.082 0.000 1.142 776 V CA 1.563 63.882 62.300 0.032 0.000 1.282 776 V CB 0.599 32.417 31.823 -0.008 0.000 0.877 776 V HN 0.718 nan 8.190 nan 0.000 0.504 777 Y N 3.760 124.050 120.300 -0.018 0.000 2.330 777 Y HA 0.521 5.071 4.550 0.000 0.000 0.324 777 Y C 0.093 175.995 175.900 0.002 0.000 1.093 777 Y CA -0.405 57.690 58.100 -0.007 0.000 1.103 777 Y CB 1.890 40.346 38.460 -0.007 0.000 1.183 777 Y HN 0.813 nan 8.280 nan 0.000 0.433 778 T N -0.693 113.812 114.554 -0.083 0.000 2.888 778 T HA 0.277 4.627 4.350 0.001 0.000 0.288 778 T C 0.939 175.654 174.700 0.025 0.000 1.063 778 T CA -0.140 61.982 62.100 0.036 0.000 1.010 778 T CB 1.325 70.190 68.868 -0.006 0.000 1.214 778 T HN 0.586 nan 8.240 nan 0.000 0.533 779 S N 0.193 115.959 115.700 0.110 0.000 2.465 779 S HA -0.106 4.364 4.470 0.001 0.000 0.241 779 S C 1.623 176.287 174.600 0.107 0.000 1.000 779 S CA 0.368 58.679 58.200 0.185 0.000 0.964 779 S CB -0.587 62.735 63.200 0.203 0.000 0.763 779 S HN 0.633 nan 8.310 nan 0.000 0.512 780 K N 1.803 122.201 120.400 -0.004 0.000 2.147 780 K HA 0.052 4.373 4.320 0.001 0.000 0.205 780 K C 2.377 178.959 176.600 -0.031 0.000 1.049 780 K CA 1.326 57.583 56.287 -0.049 0.000 0.936 780 K CB -0.770 31.703 32.500 -0.045 0.000 0.722 780 K HN 0.581 nan 8.250 nan 0.000 0.446 781 S N 1.723 117.307 115.700 -0.194 0.000 2.383 781 S HA -0.118 4.353 4.470 0.001 0.000 0.227 781 S C 1.436 176.038 174.600 0.003 0.000 1.026 781 S CA 1.154 59.138 58.200 -0.359 0.000 0.981 781 S CB -0.177 62.215 63.200 -1.347 0.000 0.818 781 S HN 0.243 nan 8.310 nan 0.000 0.472 782 D N 1.504 122.016 120.400 0.186 0.000 2.144 782 D HA -0.039 4.601 4.640 0.001 0.000 0.199 782 D C 2.019 178.607 176.300 0.480 0.000 0.984 782 D CA 0.684 54.971 54.000 0.479 0.000 0.834 782 D CB -0.437 40.711 40.800 0.580 0.000 0.955 782 D HN 0.211 nan 8.370 nan 0.000 0.465 783 V N 0.912 120.930 119.914 0.173 0.000 2.469 783 V HA -0.206 3.914 4.120 0.001 0.000 0.251 783 V C 2.108 178.315 176.094 0.190 0.000 1.064 783 V CA 1.164 63.393 62.300 -0.117 0.000 1.066 783 V CB -0.381 31.207 31.823 -0.392 0.000 0.667 783 V HN 0.388 nan 8.190 nan 0.000 0.461 784 W N 1.122 122.489 121.300 0.113 0.000 2.408 784 W HA -0.144 4.516 4.660 0.000 0.000 0.311 784 W C 2.537 179.280 176.519 0.374 0.000 1.190 784 W CA 1.999 59.489 57.345 0.242 0.000 1.321 784 W CB -0.597 28.981 29.460 0.197 0.000 1.143 784 W HN 0.286 nan 8.180 nan 0.000 0.501 785 A N 0.531 123.801 122.820 0.750 0.000 1.917 785 A HA -0.291 4.029 4.320 0.001 0.000 0.219 785 A C 1.952 179.896 177.584 0.600 0.000 1.182 785 A CA 1.932 54.389 52.037 0.700 0.000 0.633 785 A CB -1.699 17.654 19.000 0.588 0.000 0.819 785 A HN 0.385 nan 8.150 nan 0.000 0.448 786 F N 1.244 121.430 119.950 0.394 0.000 2.171 786 F HA -0.037 4.491 4.527 0.001 0.000 0.300 786 F C 2.217 178.162 175.800 0.242 0.000 1.090 786 F CA 1.325 59.522 58.000 0.328 0.000 1.293 786 F CB -0.713 38.537 39.000 0.417 0.000 1.013 786 F HN 0.179 nan 8.300 nan 0.000 0.486 787 G N 0.004 108.819 108.800 0.026 0.000 2.404 787 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 787 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 787 G C 1.756 176.791 174.900 0.225 0.000 1.174 787 G CA 1.161 46.131 45.100 -0.215 0.000 0.780 787 G HN 0.326 nan 8.290 nan 0.000 0.537 788 V N 1.133 121.304 119.914 0.428 0.000 2.287 788 V HA -0.220 3.900 4.120 0.001 0.000 0.248 788 V C 3.141 179.397 176.094 0.270 0.000 1.053 788 V CA 2.412 64.832 62.300 0.200 0.000 1.027 788 V CB -1.144 30.638 31.823 -0.068 0.000 0.646 788 V HN 0.383 nan 8.190 nan 0.000 0.447 789 T N -0.272 114.467 114.554 0.309 0.000 2.720 789 T HA -0.225 4.125 4.350 0.001 0.000 0.268 789 T C 1.900 176.687 174.700 0.146 0.000 1.037 789 T CA 1.891 64.173 62.100 0.303 0.000 1.144 789 T CB -0.303 68.739 68.868 0.290 0.000 0.864 789 T HN 0.313 nan 8.240 nan 0.000 0.444 790 M N -0.690 118.864 119.600 -0.076 0.000 2.065 790 M HA -0.133 4.347 4.480 0.001 0.000 0.259 790 M C 2.215 178.582 176.300 0.112 0.000 1.069 790 M CA 1.849 57.084 55.300 -0.109 0.000 1.110 790 M CB -0.458 31.947 32.600 -0.325 0.000 1.328 790 M HN 0.408 nan 8.290 nan 0.000 0.405 791 W N 1.610 122.922 121.300 0.020 0.000 2.318 791 W HA -0.241 4.419 4.660 0.000 0.000 0.313 791 W C 2.074 178.625 176.519 0.054 0.000 1.221 791 W CA 2.028 59.414 57.345 0.068 0.000 1.266 791 W CB -0.218 29.298 29.460 0.093 0.000 1.150 791 W HN 0.234 nan 8.180 nan 0.000 0.496 792 E N -0.116 120.317 120.200 0.389 0.000 2.097 792 E HA -0.290 4.061 4.350 0.001 0.000 0.196 792 E C 1.997 178.654 176.600 0.095 0.000 1.000 792 E CA 2.067 58.622 56.400 0.259 0.000 0.804 792 E CB -0.527 29.406 29.700 0.387 0.000 0.740 792 E HN 0.406 nan 8.360 nan 0.000 0.454 793 I N 0.794 121.428 120.570 0.106 0.000 2.202 793 I HA -0.228 3.942 4.170 0.001 0.000 0.242 793 I C 2.498 178.617 176.117 0.003 0.000 1.091 793 I CA 0.944 62.298 61.300 0.090 0.000 1.368 793 I CB -0.250 37.840 38.000 0.150 0.000 1.058 793 I HN 0.059 nan 8.210 nan 0.000 0.410 794 A N 0.461 123.246 122.820 -0.058 0.000 1.940 794 A HA -0.234 4.087 4.320 0.001 0.000 0.219 794 A C 2.341 179.788 177.584 -0.229 0.000 1.176 794 A CA 2.438 54.401 52.037 -0.124 0.000 0.631 794 A CB -1.161 17.761 19.000 -0.129 0.000 0.814 794 A HN 0.531 nan 8.150 nan 0.000 0.446 795 T N -4.476 109.855 114.554 -0.372 0.000 3.107 795 T HA 0.230 4.580 4.350 0.001 0.000 0.249 795 T C 0.629 175.196 174.700 -0.221 0.000 1.096 795 T CA 0.352 62.202 62.100 -0.416 0.000 1.012 795 T CB -0.251 68.146 68.868 -0.786 0.000 0.977 795 T HN 0.535 nan 8.240 nan 0.000 0.527 796 R N 0.542 120.964 120.500 -0.130 0.000 3.423 796 R HA -0.116 4.224 4.340 0.001 0.000 0.271 796 R C 0.941 177.198 176.300 -0.073 0.000 1.093 796 R CA 0.350 56.407 56.100 -0.071 0.000 0.730 796 R CB -2.336 27.913 30.300 -0.084 0.000 1.190 796 R HN 0.905 nan 8.270 nan 0.000 0.437 797 G N -0.866 107.922 108.800 -0.020 0.000 2.135 797 G HA2 -0.273 3.687 3.960 0.001 0.000 0.183 797 G HA3 -0.273 3.687 3.960 0.001 0.000 0.183 797 G C 0.186 175.172 174.900 0.143 0.000 1.004 797 G CA -0.054 45.074 45.100 0.047 0.000 0.677 797 G HN 0.223 nan 8.290 nan 0.000 0.512 798 M N 1.652 121.291 119.600 0.065 0.000 2.238 798 M HA 0.258 4.738 4.480 0.001 0.000 0.347 798 M C 0.882 177.387 176.300 0.341 0.000 1.173 798 M CA 0.443 55.819 55.300 0.127 0.000 1.147 798 M CB 0.447 33.028 32.600 -0.032 0.000 1.547 798 M HN 0.159 nan 8.290 nan 0.000 0.455 799 T N 4.067 118.799 114.554 0.297 0.000 2.916 799 T HA 0.207 4.557 4.350 0.001 0.000 0.303 799 T C -2.303 172.532 174.700 0.224 0.000 1.025 799 T CA -0.947 61.311 62.100 0.263 0.000 1.142 799 T CB 0.031 69.011 68.868 0.186 0.000 0.947 799 T HN 0.376 nan 8.240 nan 0.000 0.544 800 P HA 0.125 nan 4.420 nan 0.000 0.269 800 P C -0.675 176.374 177.300 -0.418 0.000 1.209 800 P CA -0.188 62.505 63.100 -0.678 0.000 0.776 800 P CB -0.128 30.966 31.700 -1.009 0.000 0.876 801 Y N -0.216 119.779 120.300 -0.508 0.000 3.004 801 Y HA -0.160 4.390 4.550 0.000 0.000 0.160 801 Y C -1.732 174.040 175.900 -0.213 0.000 1.739 801 Y CA -0.710 57.174 58.100 -0.360 0.000 0.959 801 Y CB -2.296 35.907 38.460 -0.429 0.000 1.460 801 Y HN 0.377 nan 8.280 nan 0.000 0.385 802 P HA 0.245 nan 4.420 nan 0.000 0.268 802 P C 1.223 178.501 177.300 -0.037 0.000 1.205 802 P CA 1.488 64.599 63.100 0.018 0.000 0.771 802 P CB 1.535 33.278 31.700 0.072 0.000 0.858 803 G N 1.584 110.352 108.800 -0.053 0.000 2.299 803 G HA2 -0.223 3.737 3.960 0.001 0.000 0.237 803 G HA3 -0.223 3.737 3.960 0.001 0.000 0.237 803 G C -0.101 174.698 174.900 -0.168 0.000 1.027 803 G CA 0.076 45.123 45.100 -0.089 0.000 0.619 803 G HN 0.555 nan 8.290 nan 0.000 0.513 804 V N 2.917 122.680 119.914 -0.252 0.000 2.348 804 V HA 0.432 4.552 4.120 0.001 0.000 0.270 804 V C 0.749 176.671 176.094 -0.287 0.000 1.037 804 V CA -0.392 61.671 62.300 -0.395 0.000 0.872 804 V CB 1.246 32.619 31.823 -0.750 0.000 1.002 804 V HN 0.486 nan 8.190 nan 0.000 0.464 805 Q N 3.144 122.777 119.800 -0.278 0.000 2.421 805 Q HA 0.141 4.481 4.340 0.001 0.000 0.255 805 Q C 1.098 176.922 176.000 -0.293 0.000 1.013 805 Q CA -0.324 55.340 55.803 -0.233 0.000 0.895 805 Q CB 0.628 29.243 28.738 -0.205 0.000 1.271 805 Q HN 0.607 nan 8.270 nan 0.000 0.460 806 N N 1.208 119.834 118.700 -0.124 0.000 2.060 806 N HA -0.236 4.504 4.740 0.001 0.000 0.195 806 N C 1.596 177.064 175.510 -0.070 0.000 1.028 806 N CA 2.081 55.092 53.050 -0.065 0.000 0.861 806 N CB -0.336 38.176 38.487 0.042 0.000 1.029 806 N HN 0.639 nan 8.380 nan 0.000 0.428 807 H N -0.334 118.725 119.070 -0.018 0.000 2.518 807 H HA 0.099 4.655 4.556 0.000 0.000 0.289 807 H C 1.216 176.547 175.328 0.004 0.000 1.051 807 H CA 1.069 57.115 56.048 -0.003 0.000 1.280 807 H CB -0.297 29.465 29.762 -0.000 0.000 1.380 807 H HN 0.336 nan 8.280 nan 0.000 0.566 808 E N 0.059 119.995 120.200 -0.440 0.000 2.442 808 E HA -0.002 4.348 4.350 0.001 0.000 0.195 808 E C 1.486 178.015 176.600 -0.119 0.000 1.030 808 E CA -0.027 56.216 56.400 -0.261 0.000 0.869 808 E CB 0.131 29.605 29.700 -0.376 0.000 0.857 808 E HN 0.403 nan 8.360 nan 0.000 0.505 809 M N -0.037 119.483 119.600 -0.133 0.000 2.080 809 M HA -0.214 4.266 4.480 0.001 0.000 0.260 809 M C 2.132 178.435 176.300 0.005 0.000 1.068 809 M CA 1.667 56.887 55.300 -0.133 0.000 1.109 809 M CB -0.851 31.647 32.600 -0.171 0.000 1.342 809 M HN 0.259 nan 8.290 nan 0.000 0.405 810 Y N 0.726 120.987 120.300 -0.065 0.000 2.145 810 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 810 Y C 1.842 177.748 175.900 0.009 0.000 1.145 810 Y CA 1.970 60.043 58.100 -0.046 0.000 1.148 810 Y CB -0.127 38.309 38.460 -0.040 0.000 0.981 810 Y HN 0.252 nan 8.280 nan 0.000 0.507 811 D N -1.202 119.162 120.400 -0.060 0.000 2.224 811 D HA -0.164 4.477 4.640 0.001 0.000 0.205 811 D C 1.590 177.966 176.300 0.127 0.000 0.965 811 D CA 0.945 54.922 54.000 -0.039 0.000 0.852 811 D CB -0.274 40.580 40.800 0.090 0.000 0.947 811 D HN 0.489 nan 8.370 nan 0.000 0.494 812 Y N 0.692 120.959 120.300 -0.055 0.000 2.200 812 Y HA -0.060 4.490 4.550 0.001 0.000 0.290 812 Y C 1.680 177.596 175.900 0.026 0.000 1.137 812 Y CA 1.296 59.375 58.100 -0.034 0.000 1.163 812 Y CB -0.142 38.213 38.460 -0.176 0.000 0.988 812 Y HN -0.048 nan 8.280 nan 0.000 0.518 813 L N -1.004 120.189 121.223 -0.049 0.000 2.109 813 L HA -0.154 4.186 4.340 0.001 0.000 0.207 813 L C 2.320 179.103 176.870 -0.144 0.000 1.086 813 L CA 0.724 55.505 54.840 -0.099 0.000 0.760 813 L CB -0.627 41.419 42.059 -0.022 0.000 0.910 813 L HN 0.238 nan 8.230 nan 0.000 0.437 814 L N -0.362 120.712 121.223 -0.248 0.000 2.127 814 L HA -0.234 4.106 4.340 0.001 0.000 0.211 814 L C 1.793 178.462 176.870 -0.334 0.000 1.089 814 L CA 1.798 56.419 54.840 -0.366 0.000 0.757 814 L CB -0.472 41.233 42.059 -0.590 0.000 0.899 814 L HN 0.281 nan 8.230 nan 0.000 0.434 815 H N -0.654 118.303 119.070 -0.188 0.000 2.592 815 H HA 0.348 4.905 4.556 0.001 0.000 0.291 815 H C 1.442 176.578 175.328 -0.321 0.000 1.052 815 H CA 0.460 56.395 56.048 -0.188 0.000 1.175 815 H CB -0.383 29.318 29.762 -0.101 0.000 1.378 815 H HN 0.354 nan 8.280 nan 0.000 0.576 816 G N 0.434 109.118 108.800 -0.193 0.000 2.153 816 G HA2 -0.304 3.656 3.960 0.001 0.000 0.252 816 G HA3 -0.304 3.656 3.960 0.001 0.000 0.252 816 G C -0.137 174.592 174.900 -0.285 0.000 0.994 816 G CA -0.187 44.789 45.100 -0.206 0.000 0.698 816 G HN 0.483 nan 8.290 nan 0.000 0.521 817 H N 0.317 119.225 119.070 -0.269 0.000 2.582 817 H HA 0.555 5.112 4.556 0.001 0.000 0.345 817 H C 0.862 176.021 175.328 -0.282 0.000 1.104 817 H CA 0.135 55.940 56.048 -0.406 0.000 1.390 817 H CB 0.960 30.092 29.762 -1.051 0.000 1.461 817 H HN 0.187 nan 8.280 nan 0.000 0.551 818 R N 1.388 121.926 120.500 0.064 0.000 2.930 818 R HA 0.379 4.719 4.340 0.001 0.000 0.257 818 R C -0.124 176.204 176.300 0.046 0.000 1.107 818 R CA -1.214 54.900 56.100 0.022 0.000 0.999 818 R CB 1.319 31.641 30.300 0.037 0.000 1.209 818 R HN 0.470 nan 8.270 nan 0.000 0.486 819 L N 2.113 123.071 121.223 -0.442 0.000 2.525 819 L HA 0.062 4.402 4.340 0.001 0.000 0.278 819 L C 0.718 177.619 176.870 0.051 0.000 1.218 819 L CA 0.588 55.051 54.840 -0.628 0.000 0.878 819 L CB 0.110 41.264 42.059 -1.509 0.000 1.127 819 L HN 0.217 nan 8.230 nan 0.000 0.492 820 K N 2.497 122.989 120.400 0.152 0.000 2.168 820 K HA 0.159 4.480 4.320 0.001 0.000 0.258 820 K C -0.194 176.583 176.600 0.295 0.000 1.010 820 K CA -0.559 55.876 56.287 0.247 0.000 0.929 820 K CB 0.548 33.147 32.500 0.164 0.000 0.998 820 K HN 0.469 nan 8.250 nan 0.000 0.479 821 Q N 2.324 121.998 119.800 -0.211 0.000 2.289 821 Q HA 0.095 4.435 4.340 0.001 0.000 0.273 821 Q C -2.180 173.740 176.000 -0.133 0.000 1.029 821 Q CA -1.525 53.963 55.803 -0.526 0.000 0.896 821 Q CB 0.467 28.527 28.738 -1.131 0.000 1.182 821 Q HN 0.213 nan 8.270 nan 0.000 0.385 822 P HA -0.069 nan 4.420 nan 0.000 0.270 822 P C -0.043 177.194 177.300 -0.105 0.000 1.227 822 P CA -0.128 62.894 63.100 -0.130 0.000 0.788 822 P CB 0.682 32.253 31.700 -0.215 0.000 0.926 823 E N 0.757 120.902 120.200 -0.091 0.000 2.012 823 E HA -0.214 4.136 4.350 0.001 0.000 0.197 823 E C 0.525 177.093 176.600 -0.054 0.000 1.007 823 E CA 1.867 58.229 56.400 -0.064 0.000 0.816 823 E CB -0.513 29.156 29.700 -0.051 0.000 0.762 823 E HN 0.309 nan 8.360 nan 0.000 0.451 824 D N -0.670 119.703 120.400 -0.045 0.000 2.738 824 D HA 0.163 4.803 4.640 0.001 0.000 0.246 824 D C -1.191 175.095 176.300 -0.023 0.000 1.270 824 D CA -0.219 53.763 54.000 -0.029 0.000 0.833 824 D CB -0.324 40.466 40.800 -0.016 0.000 1.040 824 D HN 0.106 nan 8.370 nan 0.000 0.487 825 C N 0.992 120.273 119.300 -0.031 0.000 2.514 825 C HA 0.311 4.771 4.460 0.001 0.000 0.392 825 C C 0.736 175.731 174.990 0.009 0.000 1.294 825 C CA -0.877 58.137 59.018 -0.006 0.000 1.957 825 C CB -0.473 27.272 27.740 0.007 0.000 2.541 825 C HN 0.296 nan 8.230 nan 0.000 0.569 826 L N 4.703 125.941 121.223 0.024 0.000 2.540 826 L HA 0.024 4.364 4.340 0.001 0.000 0.276 826 L C 1.233 178.141 176.870 0.063 0.000 1.212 826 L CA 0.093 54.951 54.840 0.031 0.000 0.893 826 L CB 0.237 42.312 42.059 0.027 0.000 1.138 826 L HN 0.672 nan 8.230 nan 0.000 0.491 827 D N 1.438 121.872 120.400 0.056 0.000 2.149 827 D HA -0.207 4.433 4.640 0.001 0.000 0.194 827 D C 1.787 178.143 176.300 0.094 0.000 1.001 827 D CA 1.501 55.555 54.000 0.090 0.000 0.849 827 D CB 0.124 40.954 40.800 0.050 0.000 0.939 827 D HN 0.586 nan 8.370 nan 0.000 0.449 828 E N 0.084 120.314 120.200 0.051 0.000 2.070 828 E HA -0.161 4.190 4.350 0.001 0.000 0.197 828 E C 1.939 178.559 176.600 0.033 0.000 1.004 828 E CA 0.452 56.870 56.400 0.030 0.000 0.805 828 E CB -0.467 29.245 29.700 0.020 0.000 0.744 828 E HN 0.229 nan 8.360 nan 0.000 0.451 829 L N -0.439 120.817 121.223 0.055 0.000 2.093 829 L HA -0.142 4.199 4.340 0.001 0.000 0.208 829 L C 2.168 179.085 176.870 0.078 0.000 1.085 829 L CA 1.628 56.501 54.840 0.054 0.000 0.755 829 L CB -0.560 41.536 42.059 0.062 0.000 0.904 829 L HN 0.182 nan 8.230 nan 0.000 0.435 830 Y N 0.648 120.949 120.300 0.003 0.000 2.200 830 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 830 Y C 2.385 178.285 175.900 -0.000 0.000 1.137 830 Y CA 1.982 60.098 58.100 0.027 0.000 1.163 830 Y CB -0.204 38.284 38.460 0.047 0.000 0.988 830 Y HN 0.368 nan 8.280 nan 0.000 0.518 831 E N 0.125 120.266 120.200 -0.098 0.000 2.070 831 E HA -0.257 4.093 4.350 0.001 0.000 0.197 831 E C 2.216 178.696 176.600 -0.200 0.000 1.004 831 E CA 2.004 58.304 56.400 -0.166 0.000 0.805 831 E CB -0.338 29.319 29.700 -0.072 0.000 0.744 831 E HN 0.526 nan 8.360 nan 0.000 0.451 832 I N 1.140 121.616 120.570 -0.157 0.000 2.179 832 I HA -0.317 3.854 4.170 0.001 0.000 0.242 832 I C 2.703 178.631 176.117 -0.315 0.000 1.088 832 I CA 1.308 62.510 61.300 -0.163 0.000 1.357 832 I CB -0.419 37.537 38.000 -0.073 0.000 1.051 832 I HN 0.238 nan 8.210 nan 0.000 0.409 833 M N -0.950 118.409 119.600 -0.402 0.000 2.229 833 M HA -0.214 4.267 4.480 0.001 0.000 0.264 833 M C 2.458 177.923 176.300 -1.392 0.000 1.063 833 M CA 1.897 56.760 55.300 -0.728 0.000 1.114 833 M CB -1.082 31.242 32.600 -0.460 0.000 1.387 833 M HN 0.129 nan 8.290 nan 0.000 0.420 834 Y N 2.534 122.146 120.300 -1.147 0.000 2.242 834 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 834 Y C 2.863 178.337 175.900 -0.710 0.000 1.137 834 Y CA 2.025 59.541 58.100 -0.974 0.000 1.181 834 Y CB -0.182 37.859 38.460 -0.699 0.000 0.989 834 Y HN 0.513 nan 8.280 nan 0.000 0.527 835 S N -1.473 113.989 115.700 -0.396 0.000 2.419 835 S HA -0.256 4.214 4.470 0.001 0.000 0.235 835 S C 1.938 176.275 174.600 -0.439 0.000 1.019 835 S CA 1.346 59.367 58.200 -0.297 0.000 0.982 835 S CB -1.519 61.565 63.200 -0.193 0.000 0.789 835 S HN 0.546 nan 8.310 nan 0.000 0.490 836 C N 0.413 119.281 119.300 -0.720 0.000 2.437 836 C HA 0.108 4.568 4.460 0.001 0.000 0.283 836 C C 1.255 175.796 174.990 -0.748 0.000 1.424 836 C CA -0.295 58.292 59.018 -0.719 0.000 1.782 836 C CB -1.492 25.725 27.740 -0.872 0.000 1.833 836 C HN 0.781 nan 8.230 nan 0.000 0.532 837 W N 0.821 121.701 121.300 -0.700 0.000 2.693 837 W HA 0.376 5.036 4.660 0.001 0.000 0.415 837 W C 0.451 176.629 176.519 -0.568 0.000 0.932 837 W CA -1.028 55.661 57.345 -1.094 0.000 2.200 837 W CB -0.991 27.503 29.460 -1.610 0.000 1.188 837 W HN 0.266 nan 8.180 nan 0.000 0.665 838 R N 0.400 120.795 120.500 -0.175 0.000 2.643 838 R HA 0.116 4.456 4.340 0.001 0.000 0.270 838 R C 1.514 177.873 176.300 0.098 0.000 1.061 838 R CA 0.623 56.689 56.100 -0.056 0.000 1.107 838 R CB 0.955 31.227 30.300 -0.047 0.000 0.999 838 R HN -0.129 nan 8.270 nan 0.000 0.460 839 T N 0.302 114.909 114.554 0.088 0.000 2.708 839 T HA -0.161 4.189 4.350 0.001 0.000 0.266 839 T C 0.485 175.242 174.700 0.096 0.000 1.037 839 T CA 1.209 63.382 62.100 0.122 0.000 1.146 839 T CB -0.149 68.752 68.868 0.055 0.000 0.865 839 T HN 0.549 nan 8.240 nan 0.000 0.435 840 D N 2.058 122.490 120.400 0.054 0.000 2.317 840 D HA 0.137 4.777 4.640 0.001 0.000 0.252 840 D C -1.372 174.951 176.300 0.038 0.000 1.174 840 D CA -2.515 51.505 54.000 0.034 0.000 0.866 840 D CB 1.354 42.163 40.800 0.015 0.000 1.127 840 D HN -0.001 nan 8.370 nan 0.000 0.467 841 P HA -0.178 nan 4.420 nan 0.000 0.216 841 P C 1.612 178.911 177.300 -0.001 0.000 1.150 841 P CA 1.029 64.142 63.100 0.020 0.000 0.843 841 P CB 0.253 31.948 31.700 -0.009 0.000 0.787 842 L N -0.286 120.934 121.223 -0.004 0.000 2.131 842 L HA -0.125 4.216 4.340 0.001 0.000 0.210 842 L C 2.214 179.075 176.870 -0.016 0.000 1.092 842 L CA 1.403 56.236 54.840 -0.011 0.000 0.759 842 L CB -0.981 41.073 42.059 -0.007 0.000 0.903 842 L HN -0.068 nan 8.230 nan 0.000 0.435 843 D N 0.074 120.466 120.400 -0.012 0.000 2.183 843 D HA -0.047 4.593 4.640 0.001 0.000 0.203 843 D C 0.990 177.267 176.300 -0.038 0.000 0.969 843 D CA 0.535 54.524 54.000 -0.019 0.000 0.842 843 D CB 0.012 40.806 40.800 -0.010 0.000 0.957 843 D HN 0.250 nan 8.370 nan 0.000 0.484 844 R N 1.829 122.303 120.500 -0.045 0.000 2.585 844 R HA 0.083 4.424 4.340 0.001 0.000 0.275 844 R C -2.045 174.197 176.300 -0.097 0.000 1.018 844 R CA -0.831 55.218 56.100 -0.084 0.000 1.072 844 R CB 0.145 30.400 30.300 -0.075 0.000 0.953 844 R HN 0.101 nan 8.270 nan 0.000 0.419 845 P HA -0.015 nan 4.420 nan 0.000 0.273 845 P C -0.385 176.820 177.300 -0.160 0.000 1.250 845 P CA -0.277 62.756 63.100 -0.113 0.000 0.793 845 P CB 0.494 32.130 31.700 -0.105 0.000 1.011 846 T N -2.624 111.855 114.554 -0.124 0.000 2.874 846 T HA 0.269 4.619 4.350 0.001 0.000 0.281 846 T C 1.108 175.713 174.700 -0.159 0.000 0.994 846 T CA -0.313 61.701 62.100 -0.142 0.000 1.015 846 T CB -0.008 68.838 68.868 -0.037 0.000 1.028 846 T HN 0.079 nan 8.240 nan 0.000 0.523 847 F N 1.072 120.987 119.950 -0.059 0.000 2.161 847 F HA -0.076 4.452 4.527 0.000 0.000 0.300 847 F C 3.047 178.793 175.800 -0.091 0.000 1.089 847 F CA 1.826 59.755 58.000 -0.119 0.000 1.282 847 F CB -0.776 38.134 39.000 -0.149 0.000 1.010 847 F HN 0.749 nan 8.300 nan 0.000 0.485 848 S N -1.057 114.718 115.700 0.125 0.000 2.428 848 S HA -0.083 4.388 4.470 0.001 0.000 0.230 848 S C 2.045 176.670 174.600 0.042 0.000 1.014 848 S CA 0.982 59.225 58.200 0.072 0.000 0.957 848 S CB -0.944 62.292 63.200 0.059 0.000 0.784 848 S HN 0.146 nan 8.310 nan 0.000 0.499 849 V N 1.810 121.737 119.914 0.021 0.000 2.427 849 V HA -0.034 4.086 4.120 0.001 0.000 0.248 849 V C 2.467 178.568 176.094 0.012 0.000 1.051 849 V CA 1.472 63.775 62.300 0.005 0.000 1.048 849 V CB -0.664 31.148 31.823 -0.019 0.000 0.666 849 V HN 0.453 nan 8.190 nan 0.000 0.456 850 L N -0.567 120.664 121.223 0.013 0.000 2.027 850 L HA -0.118 4.222 4.340 0.001 0.000 0.206 850 L C 2.800 179.719 176.870 0.082 0.000 1.074 850 L CA 1.475 56.344 54.840 0.049 0.000 0.745 850 L CB -0.660 41.436 42.059 0.062 0.000 0.898 850 L HN 0.222 nan 8.230 nan 0.000 0.433 851 R N 0.524 121.067 120.500 0.071 0.000 2.103 851 R HA -0.231 4.110 4.340 0.001 0.000 0.242 851 R C 2.228 178.567 176.300 0.065 0.000 1.142 851 R CA 1.840 57.982 56.100 0.071 0.000 0.960 851 R CB -0.630 29.701 30.300 0.052 0.000 0.858 851 R HN 0.241 nan 8.270 nan 0.000 0.439 852 L N 1.588 122.841 121.223 0.050 0.000 2.141 852 L HA -0.103 4.237 4.340 0.001 0.000 0.209 852 L C 2.150 179.043 176.870 0.038 0.000 1.094 852 L CA 1.632 56.496 54.840 0.040 0.000 0.763 852 L CB -0.463 41.615 42.059 0.031 0.000 0.908 852 L HN 0.195 nan 8.230 nan 0.000 0.437 853 Q N -0.848 118.976 119.800 0.040 0.000 2.119 853 Q HA -0.159 4.181 4.340 0.001 0.000 0.201 853 Q C 2.227 178.254 176.000 0.044 0.000 0.972 853 Q CA 1.748 57.572 55.803 0.034 0.000 0.847 853 Q CB -0.187 28.566 28.738 0.026 0.000 0.903 853 Q HN 0.512 nan 8.270 nan 0.000 0.433 854 L N 0.392 121.656 121.223 0.068 0.000 2.109 854 L HA -0.152 4.188 4.340 0.001 0.000 0.207 854 L C 2.150 179.056 176.870 0.060 0.000 1.086 854 L CA 1.038 55.926 54.840 0.079 0.000 0.760 854 L CB -0.281 41.855 42.059 0.129 0.000 0.910 854 L HN 0.205 nan 8.230 nan 0.000 0.437 855 E N 0.152 120.386 120.200 0.056 0.000 2.077 855 E HA -0.265 4.085 4.350 0.001 0.000 0.193 855 E C 2.076 178.695 176.600 0.030 0.000 0.989 855 E CA 1.158 57.584 56.400 0.042 0.000 0.800 855 E CB 0.023 29.748 29.700 0.041 0.000 0.746 855 E HN 0.179 nan 8.360 nan 0.000 0.452 856 K N 0.727 121.144 120.400 0.028 0.000 2.155 856 K HA -0.098 4.222 4.320 0.001 0.000 0.203 856 K C 1.904 178.515 176.600 0.018 0.000 1.052 856 K CA 0.364 56.663 56.287 0.020 0.000 0.948 856 K CB -0.168 32.343 32.500 0.018 0.000 0.728 856 K HN -0.008 nan 8.250 nan 0.000 0.448 857 L N 0.301 121.537 121.223 0.022 0.000 2.056 857 L HA -0.062 4.278 4.340 0.001 0.000 0.207 857 L C 1.884 178.763 176.870 0.016 0.000 1.078 857 L CA 1.336 56.187 54.840 0.019 0.000 0.749 857 L CB -0.576 41.497 42.059 0.024 0.000 0.901 857 L HN 0.208 nan 8.230 nan 0.000 0.433 858 L N -0.366 120.868 121.223 0.018 0.000 2.046 858 L HA -0.216 4.125 4.340 0.001 0.000 0.208 858 L C 2.412 179.286 176.870 0.006 0.000 1.077 858 L CA 1.750 56.596 54.840 0.010 0.000 0.747 858 L CB -0.688 41.379 42.059 0.013 0.000 0.896 858 L HN 0.376 nan 8.230 nan 0.000 0.432 859 E N -0.765 119.440 120.200 0.009 0.000 2.085 859 E HA -0.247 4.103 4.350 0.001 0.000 0.194 859 E C 2.197 178.800 176.600 0.005 0.000 0.994 859 E CA 1.625 58.029 56.400 0.007 0.000 0.801 859 E CB -0.208 29.497 29.700 0.009 0.000 0.743 859 E HN 0.727 nan 8.360 nan 0.000 0.453 860 S N 0.573 116.277 115.700 0.006 0.000 2.419 860 S HA -0.092 4.379 4.470 0.001 0.000 0.233 860 S C 1.127 175.729 174.600 0.003 0.000 1.016 860 S CA 0.268 58.471 58.200 0.005 0.000 0.974 860 S CB -0.444 62.760 63.200 0.007 0.000 0.786 860 S HN 0.052 nan 8.310 nan 0.000 0.492 861 L N 2.112 123.337 121.223 0.002 0.000 2.417 861 L HA 0.388 4.729 4.340 0.001 0.000 0.268 861 L C -2.157 174.712 176.870 -0.002 0.000 1.158 861 L CA -2.308 52.532 54.840 -0.000 0.000 0.819 861 L CB -0.235 41.822 42.059 -0.003 0.000 1.112 861 L HN 0.049 nan 8.230 nan 0.000 0.458 862 P HA 0.038 nan 4.420 nan 0.000 0.271 862 P C -0.799 176.498 177.300 -0.005 0.000 1.238 862 P CA -0.289 62.809 63.100 -0.003 0.000 0.794 862 P CB 0.496 32.194 31.700 -0.003 0.000 0.959 863 D N 0.000 120.397 120.400 -0.004 0.000 6.856 863 D HA 0.000 4.640 4.640 0.001 0.000 0.175 863 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 863 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 863 D HN 0.000 nan 8.370 nan 0.000 0.683