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 3fxx_1_A DATA FIRST_RESID 606 DATA SEQUENCE TQTVHEFAKE LDATNISIDK VVGAGEFGEV CSGRLKLPSK KEISVAIKTL DATA SEQUENCE KVGYTEKQRR DFLGEASIMG QFDHPNIIRL EGVVTKSKPV MIVTEYMENG DATA SEQUENCE SLDSFLRKHD AQFTVIQLVG MLRGIASGMK YLSDMGYVHR DLAARNILIN DATA SEQUENCE SNLVCKVSDF GLSRVLEDDX XXXXXXXXGK IPIRWTSPEA IAYRKFTSAS DATA SEQUENCE DVWSYGIVLW EVMSYGERPY WEMSNQDVIK AVDEGYRLPP PMDCPAALYQ DATA SEQUENCE LMLDCWQKDR NNRPKFEQIV SILDKLIRNP GSLKIITXXA ARPSNLLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 606 T HA 0.000 nan 4.350 nan 0.000 0.228 606 T C 0.000 174.657 174.700 -0.071 0.000 1.109 606 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 606 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 607 Q N 0.759 120.567 119.800 0.015 0.000 2.119 607 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 607 Q C 1.974 177.963 176.000 -0.017 0.000 0.972 607 Q CA 1.984 57.815 55.803 0.047 0.000 0.847 607 Q CB -0.193 28.564 28.738 0.031 0.000 0.903 607 Q HN 0.791 nan 8.270 nan 0.000 0.433 608 T N 0.761 115.293 114.554 -0.037 0.000 2.653 608 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 608 T C 1.875 176.552 174.700 -0.038 0.000 1.035 608 T CA 1.547 63.630 62.100 -0.028 0.000 1.154 608 T CB -0.454 68.401 68.868 -0.020 0.000 0.862 608 T HN 0.133 nan 8.240 nan 0.000 0.441 609 V N 0.687 120.529 119.914 -0.121 0.000 2.548 609 V HA -0.127 3.992 4.120 -0.000 0.000 0.249 609 V C 1.981 177.992 176.094 -0.138 0.000 1.055 609 V CA 1.654 63.864 62.300 -0.149 0.000 1.065 609 V CB -0.535 31.130 31.823 -0.263 0.000 0.681 609 V HN 0.666 nan 8.190 nan 0.000 0.462 610 H N -0.595 118.437 119.070 -0.062 0.000 2.559 610 H HA -0.066 4.490 4.556 -0.000 0.000 0.273 610 H C 2.173 177.401 175.328 -0.167 0.000 1.000 610 H CA 0.981 56.976 56.048 -0.088 0.000 1.195 610 H CB 0.320 30.038 29.762 -0.072 0.000 1.368 610 H HN 0.566 nan 8.280 nan 0.000 0.592 611 E N 0.408 120.506 120.200 -0.169 0.000 2.106 611 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 611 E C 0.182 176.339 176.600 -0.740 0.000 0.984 611 E CA 1.021 57.101 56.400 -0.532 0.000 0.806 611 E CB 0.215 29.432 29.700 -0.804 0.000 0.750 611 E HN 0.421 nan 8.360 nan 0.000 0.458 612 F N -0.785 119.132 119.950 -0.056 0.000 2.772 612 F HA 0.456 4.982 4.527 -0.000 0.000 0.316 612 F C -0.126 175.624 175.800 -0.083 0.000 1.114 612 F CA -0.260 57.686 58.000 -0.090 0.000 1.191 612 F CB 1.396 40.303 39.000 -0.154 0.000 1.065 612 F HN -0.054 nan 8.300 nan 0.000 0.534 613 A N 0.842 123.704 122.820 0.071 0.000 2.398 613 A HA 0.520 4.840 4.320 -0.000 0.000 0.301 613 A C -0.609 177.032 177.584 0.095 0.000 1.041 613 A CA -0.825 51.242 52.037 0.051 0.000 0.711 613 A CB 1.213 20.211 19.000 -0.002 0.000 1.240 613 A HN 0.077 nan 8.150 nan 0.000 0.420 614 K N 1.510 121.946 120.400 0.061 0.000 2.350 614 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 614 K C -0.226 176.426 176.600 0.086 0.000 1.027 614 K CA -0.063 56.256 56.287 0.054 0.000 0.969 614 K CB 0.558 33.071 32.500 0.022 0.000 0.954 614 K HN 0.688 nan 8.250 nan 0.000 0.474 615 E N 4.485 124.724 120.200 0.065 0.000 2.180 615 E HA 0.131 4.481 4.350 -0.000 0.000 0.283 615 E C -0.975 175.641 176.600 0.027 0.000 1.061 615 E CA -0.172 56.271 56.400 0.071 0.000 0.861 615 E CB 0.397 30.077 29.700 -0.033 0.000 1.056 615 E HN 0.432 nan 8.360 nan 0.000 0.407 616 L N 3.299 124.545 121.223 0.039 0.000 2.357 616 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 616 L C 0.325 177.207 176.870 0.019 0.000 1.080 616 L CA -0.868 53.985 54.840 0.023 0.000 0.803 616 L CB 1.019 43.093 42.059 0.025 0.000 1.174 616 L HN 0.544 nan 8.230 nan 0.000 0.443 617 D N 1.362 121.768 120.400 0.010 0.000 2.316 617 D HA 0.203 4.843 4.640 -0.000 0.000 0.245 617 D C 0.676 176.983 176.300 0.012 0.000 1.171 617 D CA -0.150 53.855 54.000 0.009 0.000 0.856 617 D CB 2.015 42.817 40.800 0.002 0.000 1.090 617 D HN 0.601 nan 8.370 nan 0.000 0.476 618 A N 3.074 125.904 122.820 0.016 0.000 2.125 618 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 618 A C 2.006 179.597 177.584 0.012 0.000 1.156 618 A CA 1.899 53.946 52.037 0.017 0.000 0.671 618 A CB -0.725 18.287 19.000 0.021 0.000 0.794 618 A HN 0.704 nan 8.150 nan 0.000 0.459 619 T N -2.315 112.244 114.554 0.009 0.000 3.007 619 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 619 T C 1.262 175.964 174.700 0.004 0.000 1.107 619 T CA 1.407 63.510 62.100 0.006 0.000 1.118 619 T CB -0.443 68.427 68.868 0.004 0.000 0.889 619 T HN 0.393 nan 8.240 nan 0.000 0.506 620 N N 0.688 119.391 118.700 0.005 0.000 2.398 620 N HA 0.287 5.027 4.740 -0.000 0.000 0.188 620 N C -0.077 175.434 175.510 0.003 0.000 1.122 620 N CA 0.142 53.194 53.050 0.003 0.000 0.866 620 N CB 0.247 38.736 38.487 0.003 0.000 0.970 620 N HN 0.534 nan 8.380 nan 0.000 0.462 621 I N 0.879 121.452 120.570 0.005 0.000 2.354 621 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 621 I C -0.053 176.065 176.117 0.001 0.000 0.989 621 I CA -0.582 60.721 61.300 0.005 0.000 1.188 621 I CB 1.531 39.538 38.000 0.013 0.000 1.342 621 I HN -0.118 nan 8.210 nan 0.000 0.457 622 S N 6.739 122.435 115.700 -0.007 0.000 2.513 622 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 622 S C -0.728 173.862 174.600 -0.017 0.000 1.087 622 S CA -0.794 57.400 58.200 -0.010 0.000 1.012 622 S CB 1.851 65.042 63.200 -0.014 0.000 1.044 622 S HN 0.451 nan 8.310 nan 0.000 0.485 623 I N 2.379 122.941 120.570 -0.012 0.000 2.377 623 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 623 I C 0.628 176.732 176.117 -0.022 0.000 0.987 623 I CA -0.439 60.853 61.300 -0.014 0.000 1.185 623 I CB 1.796 39.797 38.000 0.002 0.000 1.341 623 I HN 0.864 nan 8.210 nan 0.000 0.455 624 D N 5.495 125.873 120.400 -0.037 0.000 2.652 624 D HA 0.100 4.740 4.640 -0.000 0.000 0.261 624 D C 0.083 176.372 176.300 -0.018 0.000 1.024 624 D CA 1.074 55.051 54.000 -0.038 0.000 0.958 624 D CB 0.638 41.394 40.800 -0.073 0.000 1.113 624 D HN 0.560 nan 8.370 nan 0.000 0.471 625 K N -0.885 119.507 120.400 -0.014 0.000 2.607 625 K HA 0.368 4.688 4.320 -0.000 0.000 0.287 625 K C -1.374 175.242 176.600 0.026 0.000 0.996 625 K CA -0.875 55.417 56.287 0.009 0.000 0.876 625 K CB 1.462 33.970 32.500 0.015 0.000 1.496 625 K HN -0.161 nan 8.250 nan 0.000 0.415 626 V N 1.992 121.928 119.914 0.036 0.000 2.637 626 V HA 0.073 4.193 4.120 -0.000 0.000 0.296 626 V C 0.994 177.128 176.094 0.066 0.000 1.046 626 V CA 0.109 62.439 62.300 0.050 0.000 1.066 626 V CB 1.085 32.935 31.823 0.045 0.000 0.968 626 V HN 0.692 nan 8.190 nan 0.000 0.483 627 V N 1.223 121.189 119.914 0.086 0.000 3.398 627 V HA 0.814 4.934 4.120 -0.000 0.000 0.298 627 V C 0.478 176.626 176.094 0.091 0.000 1.496 627 V CA 0.712 63.074 62.300 0.103 0.000 1.044 627 V CB 0.116 32.035 31.823 0.159 0.000 0.880 627 V HN 1.084 nan 8.190 nan 0.000 0.443 628 G N -0.668 108.180 108.800 0.080 0.000 2.342 628 G HA2 0.775 4.735 3.960 -0.000 0.000 0.297 628 G HA3 0.775 4.735 3.960 -0.000 0.000 0.297 628 G C -1.579 173.361 174.900 0.067 0.000 1.313 628 G CA -0.027 45.116 45.100 0.071 0.000 0.830 628 G HN 1.249 nan 8.290 nan 0.000 0.506 629 A N -1.262 121.594 122.820 0.060 0.000 2.520 629 A HA 0.978 5.298 4.320 -0.000 0.000 0.298 629 A C 0.086 177.702 177.584 0.053 0.000 1.051 629 A CA 0.336 52.406 52.037 0.056 0.000 0.690 629 A CB 1.660 20.683 19.000 0.038 0.000 1.281 629 A HN 2.169 nan 8.150 nan 0.000 0.402 630 G N -0.770 108.069 108.800 0.064 0.000 3.108 630 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 630 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 630 G C 0.460 175.344 174.900 -0.026 0.000 1.361 630 G CA 0.225 45.356 45.100 0.051 0.000 1.047 630 G HN 0.794 nan 8.290 nan 0.000 0.540 631 E N -1.122 118.995 120.200 -0.139 0.000 2.130 631 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 631 E C 1.408 177.748 176.600 -0.434 0.000 0.998 631 E CA 1.444 57.609 56.400 -0.391 0.000 0.806 631 E CB -0.110 29.147 29.700 -0.738 0.000 0.738 631 E HN 0.408 nan 8.360 nan 0.000 0.459 632 F N -1.119 118.856 119.950 0.041 0.000 2.717 632 F HA 0.341 4.868 4.527 -0.000 0.000 0.295 632 F C 1.121 176.850 175.800 -0.119 0.000 1.117 632 F CA 0.538 58.510 58.000 -0.047 0.000 1.361 632 F CB 1.335 40.311 39.000 -0.041 0.000 1.112 632 F HN 0.117 nan 8.300 nan 0.000 0.594 633 G N -0.556 108.301 108.800 0.095 0.000 2.367 633 G HA2 0.127 4.087 3.960 -0.000 0.000 0.272 633 G HA3 0.127 4.087 3.960 -0.000 0.000 0.272 633 G C -1.315 173.628 174.900 0.072 0.000 1.271 633 G CA -0.976 44.151 45.100 0.046 0.000 0.893 633 G HN -0.083 nan 8.290 nan 0.000 0.485 634 E N -1.090 119.149 120.200 0.064 0.000 2.280 634 E HA 0.574 4.924 4.350 -0.000 0.000 0.264 634 E C -0.756 175.905 176.600 0.102 0.000 1.064 634 E CA -0.623 55.820 56.400 0.073 0.000 0.900 634 E CB 2.321 32.054 29.700 0.055 0.000 1.123 634 E HN 0.280 nan 8.360 nan 0.000 0.418 635 V N 1.497 121.471 119.914 0.099 0.000 2.540 635 V HA 0.287 4.407 4.120 -0.000 0.000 0.302 635 V C -0.363 175.790 176.094 0.098 0.000 1.035 635 V CA -0.698 61.670 62.300 0.113 0.000 0.873 635 V CB 1.478 33.373 31.823 0.119 0.000 0.992 635 V HN 0.799 nan 8.190 nan 0.000 0.428 636 C N 2.746 122.102 119.300 0.093 0.000 2.667 636 C HA 0.784 5.244 4.460 -0.000 0.000 0.323 636 C C 0.660 175.687 174.990 0.062 0.000 1.214 636 C CA -0.681 58.378 59.018 0.068 0.000 1.721 636 C CB 2.161 29.926 27.740 0.042 0.000 2.275 636 C HN 0.985 nan 8.230 nan 0.000 0.491 637 S N 0.949 116.651 115.700 0.004 0.000 2.646 637 S HA 0.916 5.386 4.470 -0.000 0.000 0.276 637 S C -0.063 174.440 174.600 -0.161 0.000 1.222 637 S CA 0.173 58.269 58.200 -0.172 0.000 1.014 637 S CB 1.539 64.507 63.200 -0.386 0.000 0.991 637 S HN 1.511 nan 8.310 nan 0.000 0.533 638 G N 0.833 109.502 108.800 -0.220 0.000 2.428 638 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 638 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 638 G C -1.879 172.945 174.900 -0.127 0.000 1.260 638 G CA -0.993 44.028 45.100 -0.132 0.000 0.853 638 G HN 0.673 nan 8.290 nan 0.000 0.480 639 R N -0.810 119.649 120.500 -0.068 0.000 2.744 639 R HA 0.695 5.035 4.340 -0.000 0.000 0.279 639 R C -1.758 174.529 176.300 -0.022 0.000 0.977 639 R CA -0.782 55.290 56.100 -0.047 0.000 0.906 639 R CB 2.043 32.319 30.300 -0.041 0.000 1.197 639 R HN 0.569 nan 8.270 nan 0.000 0.463 640 L N 1.168 122.384 121.223 -0.011 0.000 2.362 640 L HA 0.470 4.809 4.340 -0.000 0.000 0.275 640 L C -0.581 176.289 176.870 -0.001 0.000 0.998 640 L CA -0.374 54.465 54.840 -0.001 0.000 0.820 640 L CB 1.603 43.666 42.059 0.006 0.000 1.270 640 L HN 0.493 nan 8.230 nan 0.000 0.415 641 K N 5.071 125.470 120.400 -0.001 0.000 2.262 641 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 641 K C -0.870 175.731 176.600 0.001 0.000 1.066 641 K CA -0.460 55.827 56.287 -0.001 0.000 0.901 641 K CB 0.523 33.021 32.500 -0.002 0.000 1.089 641 K HN 0.695 nan 8.250 nan 0.000 0.476 642 L N 5.777 127.001 121.223 0.001 0.000 2.468 642 L HA 0.247 4.587 4.340 -0.000 0.000 0.254 642 L C -1.454 175.415 176.870 -0.001 0.000 1.171 642 L CA -2.017 52.823 54.840 0.001 0.000 0.809 642 L CB 0.431 42.491 42.059 0.001 0.000 1.155 642 L HN 0.566 nan 8.230 nan 0.000 0.473 643 P HA -0.157 nan 4.420 nan 0.000 0.218 643 P C 1.351 178.649 177.300 -0.004 0.000 1.148 643 P CA 1.181 64.279 63.100 -0.004 0.000 0.822 643 P CB 0.106 31.803 31.700 -0.005 0.000 0.784 644 S N -1.465 114.233 115.700 -0.003 0.000 2.603 644 S HA -0.023 4.446 4.470 -0.000 0.000 0.229 644 S C 0.827 175.425 174.600 -0.003 0.000 0.972 644 S CA 0.419 58.617 58.200 -0.003 0.000 0.935 644 S CB -0.816 62.382 63.200 -0.003 0.000 0.769 644 S HN -0.004 nan 8.310 nan 0.000 0.536 645 K N -0.490 119.909 120.400 -0.003 0.000 3.446 645 K HA -0.168 4.152 4.320 -0.000 0.000 0.312 645 K C -0.040 176.559 176.600 -0.002 0.000 1.329 645 K CA 1.236 57.522 56.287 -0.002 0.000 0.935 645 K CB -2.164 30.335 32.500 -0.002 0.000 1.281 645 K HN 0.734 nan 8.250 nan 0.000 0.457 646 K N 1.941 122.340 120.400 -0.001 0.000 2.270 646 K HA 0.174 4.494 4.320 -0.000 0.000 0.276 646 K C -0.468 176.132 176.600 -0.000 0.000 1.023 646 K CA 0.015 56.302 56.287 -0.001 0.000 0.955 646 K CB 0.583 33.083 32.500 -0.000 0.000 0.975 646 K HN 0.078 nan 8.250 nan 0.000 0.471 647 E N 4.328 124.528 120.200 -0.001 0.000 2.166 647 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 647 E C -0.582 176.018 176.600 0.000 0.000 0.941 647 E CA -0.691 55.708 56.400 -0.002 0.000 0.784 647 E CB 1.369 31.066 29.700 -0.005 0.000 1.115 647 E HN 0.527 nan 8.360 nan 0.000 0.399 648 I N -1.680 118.891 120.570 0.002 0.000 2.785 648 I HA 0.545 4.715 4.170 -0.000 0.000 0.302 648 I C -0.279 175.840 176.117 0.003 0.000 1.069 648 I CA -1.026 60.280 61.300 0.009 0.000 1.045 648 I CB 2.214 40.224 38.000 0.018 0.000 1.236 648 I HN 0.170 nan 8.210 nan 0.000 0.429 649 S N 3.042 118.750 115.700 0.014 0.000 2.548 649 S HA 0.557 5.027 4.470 -0.000 0.000 0.277 649 S C -0.086 174.543 174.600 0.047 0.000 1.315 649 S CA -0.555 57.638 58.200 -0.012 0.000 1.050 649 S CB 1.068 64.282 63.200 0.022 0.000 0.918 649 S HN 0.610 nan 8.310 nan 0.000 0.497 650 V N 0.025 119.934 119.914 -0.009 0.000 3.078 650 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 650 V C -0.346 175.800 176.094 0.086 0.000 1.138 650 V CA -1.415 60.928 62.300 0.071 0.000 1.007 650 V CB 1.477 33.324 31.823 0.039 0.000 1.045 650 V HN 0.869 nan 8.190 nan 0.000 0.432 651 A N 2.729 125.663 122.820 0.190 0.000 2.306 651 A HA 0.915 5.235 4.320 -0.000 0.000 0.314 651 A C -0.593 177.055 177.584 0.107 0.000 1.164 651 A CA -0.615 51.535 52.037 0.189 0.000 0.822 651 A CB 0.490 19.625 19.000 0.226 0.000 1.130 651 A HN 0.920 nan 8.150 nan 0.000 0.496 652 I N 1.993 122.620 120.570 0.095 0.000 2.410 652 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 652 I C -0.175 176.013 176.117 0.119 0.000 1.009 652 I CA -0.155 61.197 61.300 0.087 0.000 1.111 652 I CB 1.984 40.020 38.000 0.061 0.000 1.262 652 I HN 0.570 nan 8.210 nan 0.000 0.443 653 K N 4.489 124.982 120.400 0.156 0.000 2.206 653 K HA 0.594 4.913 4.320 -0.000 0.000 0.264 653 K C -0.358 176.431 176.600 0.315 0.000 0.967 653 K CA -0.665 55.768 56.287 0.243 0.000 0.844 653 K CB 1.905 34.585 32.500 0.299 0.000 1.099 653 K HN 0.659 nan 8.250 nan 0.000 0.441 654 T N -0.081 114.588 114.554 0.192 0.000 2.888 654 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 654 T C -0.475 174.083 174.700 -0.237 0.000 1.017 654 T CA -1.009 61.120 62.100 0.049 0.000 1.022 654 T CB 1.075 69.959 68.868 0.026 0.000 1.013 654 T HN 0.254 nan 8.240 nan 0.000 0.465 655 L N 3.518 124.423 121.223 -0.531 0.000 2.319 655 L HA 0.355 4.694 4.340 -0.000 0.000 0.280 655 L C 0.695 177.433 176.870 -0.222 0.000 1.099 655 L CA -0.478 53.920 54.840 -0.736 0.000 0.828 655 L CB 0.268 41.737 42.059 -0.983 0.000 1.150 655 L HN 0.856 nan 8.230 nan 0.000 0.442 656 K N 4.023 124.365 120.400 -0.096 0.000 2.469 656 K HA 0.142 4.462 4.320 -0.000 0.000 0.274 656 K C -0.532 176.141 176.600 0.121 0.000 0.983 656 K CA -0.684 55.618 56.287 0.024 0.000 0.974 656 K CB 0.153 32.675 32.500 0.036 0.000 0.913 656 K HN 0.389 nan 8.250 nan 0.000 0.493 657 V N 2.264 122.226 119.914 0.080 0.000 2.673 657 V HA 0.129 4.249 4.120 -0.000 0.000 0.303 657 V C 1.454 177.557 176.094 0.016 0.000 1.046 657 V CA 1.339 63.678 62.300 0.065 0.000 1.126 657 V CB 0.221 32.059 31.823 0.024 0.000 0.934 657 V HN 1.113 nan 8.190 nan 0.000 0.487 658 G N 3.614 112.355 108.800 -0.098 0.000 2.147 658 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 658 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 658 G C -0.105 174.702 174.900 -0.154 0.000 1.005 658 G CA 0.220 45.217 45.100 -0.171 0.000 0.713 658 G HN 1.328 nan 8.290 nan 0.000 0.515 659 Y N 0.784 121.075 120.300 -0.015 0.000 2.652 659 Y HA 0.502 5.052 4.550 -0.000 0.000 0.344 659 Y C 1.057 176.961 175.900 0.008 0.000 1.254 659 Y CA -0.532 57.565 58.100 -0.005 0.000 1.480 659 Y CB -0.070 38.371 38.460 -0.031 0.000 1.345 659 Y HN 0.516 nan 8.280 nan 0.000 0.617 660 T N -0.604 114.070 114.554 0.200 0.000 2.849 660 T HA 0.159 4.509 4.350 -0.000 0.000 0.284 660 T C 0.763 175.616 174.700 0.255 0.000 1.004 660 T CA -0.617 61.570 62.100 0.145 0.000 1.021 660 T CB 1.192 70.124 68.868 0.107 0.000 1.013 660 T HN 0.751 nan 8.240 nan 0.000 0.527 661 E N 0.526 120.829 120.200 0.170 0.000 2.153 661 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 661 E C 1.946 178.622 176.600 0.126 0.000 0.988 661 E CA 1.113 57.611 56.400 0.164 0.000 0.811 661 E CB -0.236 29.526 29.700 0.103 0.000 0.746 661 E HN 0.855 nan 8.360 nan 0.000 0.466 662 K N 0.956 121.426 120.400 0.116 0.000 2.026 662 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 662 K C 2.136 178.826 176.600 0.149 0.000 1.048 662 K CA 1.432 57.785 56.287 0.111 0.000 0.929 662 K CB 0.012 32.574 32.500 0.103 0.000 0.713 662 K HN 0.025 nan 8.250 nan 0.000 0.439 663 Q N 0.102 120.023 119.800 0.202 0.000 2.096 663 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 663 Q C 2.305 178.352 176.000 0.078 0.000 0.982 663 Q CA 1.893 57.873 55.803 0.295 0.000 0.850 663 Q CB -0.175 28.761 28.738 0.330 0.000 0.901 663 Q HN 0.314 nan 8.270 nan 0.000 0.422 664 R N 0.757 121.269 120.500 0.019 0.000 2.081 664 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 664 R C 2.177 178.436 176.300 -0.068 0.000 1.131 664 R CA 1.342 57.361 56.100 -0.136 0.000 0.960 664 R CB 0.028 30.229 30.300 -0.164 0.000 0.856 664 R HN 0.139 nan 8.270 nan 0.000 0.436 665 R N 0.097 120.590 120.500 -0.011 0.000 2.081 665 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 665 R C 1.806 178.082 176.300 -0.040 0.000 1.131 665 R CA 1.692 57.781 56.100 -0.017 0.000 0.960 665 R CB -0.215 30.095 30.300 0.017 0.000 0.856 665 R HN 0.325 nan 8.270 nan 0.000 0.436 666 D N 0.070 120.462 120.400 -0.013 0.000 2.117 666 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 666 D C 1.549 177.699 176.300 -0.250 0.000 0.982 666 D CA 0.923 54.919 54.000 -0.008 0.000 0.828 666 D CB -0.294 40.655 40.800 0.248 0.000 0.967 666 D HN 0.043 nan 8.370 nan 0.000 0.464 667 F N 1.394 120.865 119.950 -0.798 0.000 2.046 667 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 667 F C 2.176 177.707 175.800 -0.449 0.000 1.123 667 F CA 1.334 58.740 58.000 -0.989 0.000 1.199 667 F CB -0.463 37.957 39.000 -0.967 0.000 0.972 667 F HN -0.116 nan 8.300 nan 0.000 0.474 668 L N -0.435 120.619 121.223 -0.280 0.000 2.141 668 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 668 L C 2.726 179.456 176.870 -0.234 0.000 1.094 668 L CA 1.045 55.714 54.840 -0.286 0.000 0.763 668 L CB -1.468 40.489 42.059 -0.169 0.000 0.908 668 L HN 0.357 nan 8.230 nan 0.000 0.437 669 G N -0.265 108.432 108.800 -0.171 0.000 2.418 669 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 669 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 669 G C 1.416 176.240 174.900 -0.126 0.000 1.158 669 G CA 0.471 45.503 45.100 -0.113 0.000 0.771 669 G HN 0.397 nan 8.290 nan 0.000 0.545 670 E N 0.529 120.642 120.200 -0.146 0.000 2.077 670 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 670 E C 2.941 179.444 176.600 -0.161 0.000 0.989 670 E CA 0.782 57.122 56.400 -0.100 0.000 0.800 670 E CB -0.190 29.468 29.700 -0.071 0.000 0.746 670 E HN 0.418 nan 8.360 nan 0.000 0.452 671 A N 1.506 124.176 122.820 -0.250 0.000 1.933 671 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 671 A C 2.344 179.797 177.584 -0.218 0.000 1.175 671 A CA 1.918 53.809 52.037 -0.244 0.000 0.628 671 A CB -0.629 18.191 19.000 -0.301 0.000 0.814 671 A HN 0.339 nan 8.150 nan 0.000 0.444 672 S N -0.067 115.520 115.700 -0.189 0.000 2.399 672 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 672 S C 1.860 176.266 174.600 -0.322 0.000 1.022 672 S CA 1.378 59.495 58.200 -0.138 0.000 0.983 672 S CB -0.676 62.495 63.200 -0.048 0.000 0.803 672 S HN 0.492 nan 8.310 nan 0.000 0.480 673 I N 1.153 121.499 120.570 -0.374 0.000 2.193 673 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 673 I C 2.792 178.345 176.117 -0.940 0.000 1.084 673 I CA 1.627 62.551 61.300 -0.627 0.000 1.365 673 I CB -0.392 37.361 38.000 -0.411 0.000 1.064 673 I HN 0.348 nan 8.210 nan 0.000 0.410 674 M N 1.046 120.208 119.600 -0.729 0.000 2.082 674 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 674 M C 2.105 178.127 176.300 -0.462 0.000 1.069 674 M CA 2.442 57.356 55.300 -0.643 0.000 1.102 674 M CB -0.570 31.859 32.600 -0.285 0.000 1.336 674 M HN 0.282 nan 8.290 nan 0.000 0.404 675 G N -0.519 108.052 108.800 -0.382 0.000 2.498 675 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 675 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 675 G C 1.211 175.901 174.900 -0.350 0.000 1.119 675 G CA 0.528 45.487 45.100 -0.234 0.000 0.766 675 G HN 0.651 nan 8.290 nan 0.000 0.552 676 Q N -0.904 118.392 119.800 -0.840 0.000 2.369 676 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 676 Q C -0.307 175.251 176.000 -0.737 0.000 0.963 676 Q CA 0.226 55.405 55.803 -1.040 0.000 0.894 676 Q CB 0.145 27.963 28.738 -1.534 0.000 0.965 676 Q HN 0.489 nan 8.270 nan 0.000 0.475 677 F N 0.483 120.311 119.950 -0.203 0.000 2.427 677 F HA 0.285 4.811 4.527 -0.000 0.000 0.346 677 F C -0.088 175.753 175.800 0.068 0.000 1.120 677 F CA -1.902 56.110 58.000 0.019 0.000 1.033 677 F CB 1.143 40.106 39.000 -0.061 0.000 1.126 677 F HN -0.246 nan 8.300 nan 0.000 0.462 678 D N 2.672 123.263 120.400 0.318 0.000 2.408 678 D HA 0.174 4.814 4.640 -0.000 0.000 0.261 678 D C -1.333 174.987 176.300 0.035 0.000 1.190 678 D CA -0.039 54.039 54.000 0.130 0.000 0.910 678 D CB 0.166 41.008 40.800 0.069 0.000 1.097 678 D HN 0.590 nan 8.370 nan 0.000 0.522 679 H N 3.362 122.393 119.070 -0.066 0.000 3.038 679 H HA 0.268 4.824 4.556 0.000 0.000 0.362 679 H C -2.169 173.108 175.328 -0.086 0.000 1.167 679 H CA -1.405 54.536 56.048 -0.179 0.000 1.197 679 H CB 2.666 32.298 29.762 -0.216 0.000 1.840 679 H HN 0.087 nan 8.280 nan 0.000 0.540 680 P HA -0.041 nan 4.420 nan 0.000 0.222 680 P C -0.014 177.299 177.300 0.021 0.000 1.147 680 P CA 1.035 64.044 63.100 -0.153 0.000 0.790 680 P CB 0.388 31.943 31.700 -0.241 0.000 0.780 681 N N -0.825 118.034 118.700 0.265 0.000 2.238 681 N HA 0.242 4.982 4.740 -0.000 0.000 0.222 681 N C -0.040 175.548 175.510 0.132 0.000 1.133 681 N CA -0.093 53.072 53.050 0.191 0.000 0.854 681 N CB 0.276 38.864 38.487 0.169 0.000 1.041 681 N HN 0.150 nan 8.380 nan 0.000 0.510 682 I N 0.914 121.585 120.570 0.169 0.000 2.465 682 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 682 I C -0.195 176.014 176.117 0.153 0.000 1.014 682 I CA -1.044 60.342 61.300 0.143 0.000 1.093 682 I CB 1.959 40.041 38.000 0.135 0.000 1.267 682 I HN -0.115 nan 8.210 nan 0.000 0.431 683 I N 5.112 125.785 120.570 0.171 0.000 2.821 683 I HA -0.043 4.127 4.170 -0.000 0.000 0.294 683 I C 0.860 177.049 176.117 0.121 0.000 1.210 683 I CA 0.578 61.955 61.300 0.129 0.000 1.430 683 I CB -0.149 37.933 38.000 0.137 0.000 1.356 683 I HN 0.635 nan 8.210 nan 0.000 0.563 684 R N 6.057 126.603 120.500 0.076 0.000 2.298 684 R HA 0.229 4.569 4.340 -0.000 0.000 0.310 684 R C -0.677 175.648 176.300 0.042 0.000 1.068 684 R CA -0.718 55.416 56.100 0.056 0.000 0.957 684 R CB 0.582 30.905 30.300 0.039 0.000 1.003 684 R HN 0.438 nan 8.270 nan 0.000 0.454 685 L N 4.996 126.233 121.223 0.022 0.000 2.278 685 L HA 0.150 4.490 4.340 -0.000 0.000 0.287 685 L C 0.716 177.591 176.870 0.008 0.000 1.072 685 L CA 0.404 55.245 54.840 0.002 0.000 0.819 685 L CB 1.195 43.234 42.059 -0.033 0.000 1.176 685 L HN 0.742 nan 8.230 nan 0.000 0.435 686 E N 3.702 123.910 120.200 0.013 0.000 2.112 686 E HA 0.234 4.584 4.350 -0.000 0.000 0.190 686 E C 0.768 177.375 176.600 0.012 0.000 0.979 686 E CA 0.850 57.259 56.400 0.015 0.000 0.814 686 E CB 0.201 29.914 29.700 0.021 0.000 0.762 686 E HN 0.864 nan 8.360 nan 0.000 0.460 687 G N -0.509 108.295 108.800 0.007 0.000 2.327 687 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 687 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 687 G C -1.279 173.621 174.900 0.001 0.000 1.290 687 G CA -0.321 44.786 45.100 0.011 0.000 0.857 687 G HN 0.182 nan 8.290 nan 0.000 0.520 688 V N -2.891 117.033 119.914 0.017 0.000 3.040 688 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 688 V C -0.605 175.519 176.094 0.051 0.000 1.115 688 V CA -1.143 61.163 62.300 0.010 0.000 0.998 688 V CB 1.740 33.537 31.823 -0.043 0.000 1.042 688 V HN 1.138 nan 8.190 nan 0.000 0.433 689 V N 2.600 122.545 119.914 0.052 0.000 2.350 689 V HA 0.543 4.663 4.120 -0.000 0.000 0.285 689 V C 0.961 177.093 176.094 0.063 0.000 1.014 689 V CA 0.597 62.935 62.300 0.064 0.000 0.831 689 V CB 1.035 32.890 31.823 0.054 0.000 1.000 689 V HN 1.228 nan 8.190 nan 0.000 0.433 690 T N 0.361 114.964 114.554 0.082 0.000 2.964 690 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 690 T C 1.206 175.952 174.700 0.076 0.000 0.982 690 T CA -0.183 61.956 62.100 0.065 0.000 0.959 690 T CB 0.074 68.974 68.868 0.054 0.000 1.141 690 T HN 0.421 nan 8.240 nan 0.000 0.494 691 K N 2.187 122.636 120.400 0.082 0.000 2.486 691 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 691 K C 0.651 177.280 176.600 0.048 0.000 1.033 691 K CA 0.490 56.813 56.287 0.061 0.000 1.004 691 K CB 0.141 32.668 32.500 0.044 0.000 0.798 691 K HN 0.584 nan 8.250 nan 0.000 0.495 692 S N -0.112 115.617 115.700 0.050 0.000 2.667 692 S HA 0.516 4.986 4.470 -0.000 0.000 0.292 692 S C -0.989 173.643 174.600 0.054 0.000 1.126 692 S CA -1.137 57.091 58.200 0.046 0.000 0.881 692 S CB 2.242 65.464 63.200 0.037 0.000 1.132 692 S HN -0.083 nan 8.310 nan 0.000 0.492 693 K N 0.660 121.095 120.400 0.058 0.000 2.318 693 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 693 K C -2.843 173.789 176.600 0.055 0.000 0.942 693 K CA -1.891 54.438 56.287 0.070 0.000 0.808 693 K CB 1.024 33.590 32.500 0.110 0.000 1.189 693 K HN 0.474 nan 8.250 nan 0.000 0.428 694 P HA 0.055 nan 4.420 nan 0.000 0.268 694 P C -0.628 176.688 177.300 0.027 0.000 1.205 694 P CA -0.518 62.609 63.100 0.044 0.000 0.771 694 P CB 0.414 32.130 31.700 0.027 0.000 0.858 695 V N 3.775 123.680 119.914 -0.015 0.000 2.740 695 V HA 0.109 4.229 4.120 -0.000 0.000 0.303 695 V C 0.577 176.727 176.094 0.094 0.000 1.054 695 V CA 0.591 62.892 62.300 0.001 0.000 1.106 695 V CB -0.062 31.698 31.823 -0.104 0.000 0.957 695 V HN 0.519 nan 8.190 nan 0.000 0.486 696 M N 5.276 124.969 119.600 0.154 0.000 2.518 696 M HA 0.601 5.080 4.480 -0.000 0.000 0.300 696 M C -1.194 175.189 176.300 0.137 0.000 1.175 696 M CA -0.409 55.005 55.300 0.190 0.000 0.890 696 M CB 2.657 35.319 32.600 0.104 0.000 1.710 696 M HN 0.369 nan 8.290 nan 0.000 0.453 697 I N 2.152 122.786 120.570 0.107 0.000 2.406 697 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 697 I C -0.995 175.129 176.117 0.011 0.000 0.999 697 I CA -0.968 60.301 61.300 -0.052 0.000 1.124 697 I CB 2.022 39.854 38.000 -0.280 0.000 1.289 697 I HN 0.303 nan 8.210 nan 0.000 0.441 698 V N 4.918 124.835 119.914 0.005 0.000 2.409 698 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 698 V C 0.137 176.247 176.094 0.025 0.000 1.020 698 V CA -0.397 61.920 62.300 0.028 0.000 0.848 698 V CB 1.671 33.511 31.823 0.028 0.000 0.990 698 V HN 0.887 nan 8.190 nan 0.000 0.430 699 T N 0.587 115.169 114.554 0.047 0.000 2.907 699 T HA 0.629 4.979 4.350 -0.000 0.000 0.290 699 T C -0.331 174.415 174.700 0.077 0.000 1.066 699 T CA -0.909 61.223 62.100 0.053 0.000 1.012 699 T CB 1.849 70.750 68.868 0.056 0.000 1.184 699 T HN 0.815 nan 8.240 nan 0.000 0.522 700 E N 0.582 120.823 120.200 0.069 0.000 2.442 700 E HA 0.047 4.397 4.350 -0.000 0.000 0.262 700 E C -1.135 175.540 176.600 0.126 0.000 1.004 700 E CA -0.691 55.758 56.400 0.083 0.000 0.928 700 E CB 0.213 29.944 29.700 0.051 0.000 0.937 700 E HN 0.602 nan 8.360 nan 0.000 0.446 701 Y N 3.387 123.689 120.300 0.004 0.000 2.319 701 Y HA 0.172 4.722 4.550 -0.000 0.000 0.328 701 Y C -0.381 175.513 175.900 -0.010 0.000 1.133 701 Y CA -0.762 57.339 58.100 0.002 0.000 1.265 701 Y CB 0.940 39.402 38.460 0.004 0.000 1.218 701 Y HN 0.491 nan 8.280 nan 0.000 0.508 702 M N 6.338 125.586 119.600 -0.587 0.000 2.006 702 M HA 0.152 4.632 4.480 -0.000 0.000 0.314 702 M C 0.848 176.713 176.300 -0.725 0.000 0.926 702 M CA -0.219 54.795 55.300 -0.477 0.000 0.906 702 M CB 1.147 33.583 32.600 -0.273 0.000 1.422 702 M HN 0.826 nan 8.290 nan 0.000 0.397 703 E N 2.127 121.962 120.200 -0.609 0.000 2.204 703 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 703 E C 0.607 177.045 176.600 -0.271 0.000 0.990 703 E CA 1.087 57.201 56.400 -0.477 0.000 0.821 703 E CB 0.502 30.134 29.700 -0.115 0.000 0.750 703 E HN 0.563 nan 8.360 nan 0.000 0.477 704 N N -0.004 118.516 118.700 -0.301 0.000 2.270 704 N HA 0.070 4.810 4.740 -0.000 0.000 0.198 704 N C 0.606 175.997 175.510 -0.199 0.000 1.117 704 N CA 0.763 53.638 53.050 -0.292 0.000 0.845 704 N CB 0.909 38.943 38.487 -0.754 0.000 0.980 704 N HN 0.269 nan 8.380 nan 0.000 0.486 705 G N 0.918 109.604 108.800 -0.189 0.000 2.552 705 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 705 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 705 G C -0.138 174.726 174.900 -0.061 0.000 1.234 705 G CA 0.092 45.138 45.100 -0.089 0.000 0.944 705 G HN 0.465 nan 8.290 nan 0.000 0.568 706 S N -0.200 115.506 115.700 0.009 0.000 2.564 706 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 706 S C 1.391 176.037 174.600 0.076 0.000 1.333 706 S CA 0.309 58.521 58.200 0.020 0.000 1.048 706 S CB 1.716 64.934 63.200 0.030 0.000 0.900 706 S HN 1.759 nan 8.310 nan 0.000 0.505 707 L N 2.131 123.384 121.223 0.050 0.000 2.056 707 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 707 L C 2.237 179.211 176.870 0.174 0.000 1.078 707 L CA 2.356 57.261 54.840 0.108 0.000 0.749 707 L CB -1.032 41.047 42.059 0.035 0.000 0.901 707 L HN 0.964 nan 8.230 nan 0.000 0.433 708 D N -1.581 118.893 120.400 0.124 0.000 2.097 708 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 708 D C 1.830 178.222 176.300 0.153 0.000 0.989 708 D CA 1.723 55.805 54.000 0.137 0.000 0.827 708 D CB -0.644 40.235 40.800 0.131 0.000 0.966 708 D HN 0.364 nan 8.370 nan 0.000 0.456 709 S N -0.101 115.688 115.700 0.148 0.000 2.368 709 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 709 S C 1.586 176.296 174.600 0.183 0.000 1.030 709 S CA 0.863 59.148 58.200 0.140 0.000 0.999 709 S CB -0.684 62.590 63.200 0.124 0.000 0.844 709 S HN 0.341 nan 8.310 nan 0.000 0.459 710 F N 2.416 122.430 119.950 0.108 0.000 2.095 710 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 710 F C 1.807 177.784 175.800 0.296 0.000 1.104 710 F CA 1.259 59.373 58.000 0.189 0.000 1.232 710 F CB -0.454 38.646 39.000 0.166 0.000 0.987 710 F HN 0.086 nan 8.300 nan 0.000 0.475 711 L N -0.117 121.249 121.223 0.238 0.000 2.093 711 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 711 L C 2.597 179.575 176.870 0.180 0.000 1.085 711 L CA 1.182 56.163 54.840 0.236 0.000 0.755 711 L CB -0.652 41.530 42.059 0.205 0.000 0.904 711 L HN 0.049 nan 8.230 nan 0.000 0.435 712 R N 0.297 120.856 120.500 0.098 0.000 2.152 712 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 712 R C 2.066 178.311 176.300 -0.092 0.000 1.117 712 R CA 1.035 57.156 56.100 0.036 0.000 0.981 712 R CB -0.162 30.166 30.300 0.047 0.000 0.870 712 R HN 0.367 nan 8.270 nan 0.000 0.451 713 K N -0.482 119.785 120.400 -0.222 0.000 2.366 713 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 713 K C 0.470 176.598 176.600 -0.786 0.000 1.044 713 K CA 0.699 56.684 56.287 -0.504 0.000 0.973 713 K CB 0.265 32.380 32.500 -0.641 0.000 0.767 713 K HN 0.318 nan 8.250 nan 0.000 0.475 714 H N -0.081 118.859 119.070 -0.217 0.000 2.549 714 H HA 0.089 4.645 4.556 0.000 0.000 0.253 714 H C -0.917 174.188 175.328 -0.372 0.000 1.170 714 H CA -0.775 55.071 56.048 -0.336 0.000 0.943 714 H CB -0.157 29.267 29.762 -0.564 0.000 1.849 714 H HN 0.116 nan 8.280 nan 0.000 0.603 715 D N 1.103 121.324 120.400 -0.298 0.000 2.520 715 D HA 0.127 4.767 4.640 -0.000 0.000 0.243 715 D C 1.064 176.859 176.300 -0.842 0.000 1.160 715 D CA 1.153 54.798 54.000 -0.591 0.000 0.877 715 D CB 0.468 41.079 40.800 -0.315 0.000 1.150 715 D HN 0.488 nan 8.370 nan 0.000 0.494 716 A N 3.547 125.394 122.820 -1.622 0.000 2.847 716 A HA -0.315 4.005 4.320 -0.000 0.000 0.263 716 A C 1.273 178.590 177.584 -0.445 0.000 1.391 716 A CA 1.707 53.218 52.037 -0.878 0.000 0.866 716 A CB -2.091 16.650 19.000 -0.431 0.000 1.057 716 A HN 0.758 nan 8.150 nan 0.000 0.673 717 Q N -1.979 117.540 119.800 -0.468 0.000 2.282 717 Q HA 0.378 4.718 4.340 -0.000 0.000 0.206 717 Q C -0.265 175.511 176.000 -0.373 0.000 0.878 717 Q CA 0.127 55.692 55.803 -0.397 0.000 0.944 717 Q CB 0.415 28.843 28.738 -0.518 0.000 1.100 717 Q HN 0.731 nan 8.270 nan 0.000 0.509 718 F N 0.676 120.742 119.950 0.194 0.000 2.483 718 F HA 0.269 4.796 4.527 -0.000 0.000 0.329 718 F C 1.001 176.877 175.800 0.127 0.000 1.064 718 F CA -1.307 56.783 58.000 0.151 0.000 0.986 718 F CB 0.971 40.066 39.000 0.159 0.000 1.218 718 F HN -0.210 nan 8.300 nan 0.000 0.484 719 T N -1.545 113.182 114.554 0.288 0.000 2.868 719 T HA 0.204 4.554 4.350 -0.000 0.000 0.292 719 T C 1.031 175.814 174.700 0.138 0.000 1.028 719 T CA -0.520 61.678 62.100 0.163 0.000 1.059 719 T CB 1.318 70.250 68.868 0.108 0.000 0.991 719 T HN 0.550 nan 8.240 nan 0.000 0.531 720 V N 2.124 122.093 119.914 0.091 0.000 2.392 720 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 720 V C 2.228 178.341 176.094 0.031 0.000 1.059 720 V CA 1.482 63.816 62.300 0.056 0.000 1.051 720 V CB -0.854 30.993 31.823 0.041 0.000 0.658 720 V HN 0.869 nan 8.190 nan 0.000 0.455 721 I N -0.192 120.398 120.570 0.033 0.000 2.315 721 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 721 I C 2.573 178.691 176.117 0.002 0.000 1.117 721 I CA 1.742 63.051 61.300 0.016 0.000 1.404 721 I CB -1.193 36.818 38.000 0.018 0.000 1.071 721 I HN 0.481 nan 8.210 nan 0.000 0.419 722 Q N 0.319 120.127 119.800 0.013 0.000 2.084 722 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 722 Q C 2.428 178.372 176.000 -0.093 0.000 0.978 722 Q CA 1.346 57.127 55.803 -0.037 0.000 0.844 722 Q CB -0.088 28.643 28.738 -0.012 0.000 0.898 722 Q HN 0.475 nan 8.270 nan 0.000 0.426 723 L N -0.271 120.913 121.223 -0.065 0.000 2.046 723 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 723 L C 2.335 179.161 176.870 -0.074 0.000 1.077 723 L CA 0.716 55.493 54.840 -0.105 0.000 0.747 723 L CB -0.451 41.546 42.059 -0.103 0.000 0.896 723 L HN 0.102 nan 8.230 nan 0.000 0.432 724 V N 0.263 120.153 119.914 -0.039 0.000 2.407 724 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 724 V C 2.645 178.730 176.094 -0.014 0.000 1.055 724 V CA 1.918 64.208 62.300 -0.016 0.000 1.049 724 V CB -1.247 30.574 31.823 -0.003 0.000 0.662 724 V HN 0.575 nan 8.190 nan 0.000 0.455 725 G N -0.436 108.346 108.800 -0.031 0.000 2.440 725 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 725 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 725 G C 1.613 176.488 174.900 -0.042 0.000 1.154 725 G CA 1.285 46.364 45.100 -0.035 0.000 0.767 725 G HN 0.442 nan 8.290 nan 0.000 0.552 726 M N -0.192 119.366 119.600 -0.069 0.000 2.086 726 M HA 0.042 4.522 4.480 -0.000 0.000 0.261 726 M C 2.600 178.888 176.300 -0.021 0.000 1.067 726 M CA 1.162 56.419 55.300 -0.073 0.000 1.116 726 M CB -0.434 32.097 32.600 -0.114 0.000 1.348 726 M HN 0.134 nan 8.290 nan 0.000 0.407 727 L N -0.737 120.485 121.223 -0.001 0.000 2.093 727 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 727 L C 2.822 179.789 176.870 0.161 0.000 1.085 727 L CA 0.919 55.807 54.840 0.081 0.000 0.755 727 L CB -0.664 41.433 42.059 0.063 0.000 0.904 727 L HN 0.297 nan 8.230 nan 0.000 0.435 728 R N 0.628 121.177 120.500 0.082 0.000 2.081 728 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 728 R C 2.135 178.465 176.300 0.049 0.000 1.131 728 R CA 1.655 57.792 56.100 0.061 0.000 0.960 728 R CB -0.784 29.532 30.300 0.027 0.000 0.856 728 R HN 0.396 nan 8.270 nan 0.000 0.436 729 G N 1.286 110.105 108.800 0.033 0.000 2.446 729 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 729 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 729 G C 1.721 176.641 174.900 0.033 0.000 1.168 729 G CA 0.957 46.073 45.100 0.026 0.000 0.771 729 G HN 0.327 nan 8.290 nan 0.000 0.551 730 I N 1.474 122.079 120.570 0.058 0.000 2.163 730 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 730 I C 3.311 179.456 176.117 0.048 0.000 1.085 730 I CA 1.111 62.456 61.300 0.075 0.000 1.347 730 I CB -0.275 37.820 38.000 0.159 0.000 1.044 730 I HN 0.246 nan 8.210 nan 0.000 0.408 731 A N -0.124 122.753 122.820 0.096 0.000 1.933 731 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 731 A C 2.487 179.978 177.584 -0.155 0.000 1.175 731 A CA 2.215 54.171 52.037 -0.134 0.000 0.628 731 A CB -0.702 18.197 19.000 -0.167 0.000 0.814 731 A HN 0.385 nan 8.150 nan 0.000 0.444 732 S N -0.550 115.115 115.700 -0.059 0.000 2.368 732 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 732 S C 2.091 176.585 174.600 -0.175 0.000 1.029 732 S CA 1.066 59.255 58.200 -0.019 0.000 0.988 732 S CB -0.621 62.646 63.200 0.111 0.000 0.838 732 S HN 0.769 nan 8.310 nan 0.000 0.462 733 G N 1.751 110.431 108.800 -0.200 0.000 2.440 733 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 733 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 733 G C 1.343 175.963 174.900 -0.467 0.000 1.154 733 G CA 0.894 45.755 45.100 -0.398 0.000 0.767 733 G HN 0.316 nan 8.290 nan 0.000 0.552 734 M N 0.412 119.696 119.600 -0.526 0.000 2.229 734 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 734 M C 2.325 178.126 176.300 -0.832 0.000 1.063 734 M CA 0.793 55.575 55.300 -0.864 0.000 1.114 734 M CB -0.747 30.950 32.600 -1.504 0.000 1.387 734 M HN 0.170 nan 8.290 nan 0.000 0.420 735 K N -0.200 119.880 120.400 -0.533 0.000 2.057 735 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 735 K C 2.058 178.589 176.600 -0.115 0.000 1.049 735 K CA 1.490 57.675 56.287 -0.170 0.000 0.931 735 K CB -0.487 32.002 32.500 -0.017 0.000 0.714 735 K HN 0.288 nan 8.250 nan 0.000 0.440 736 Y N 1.521 121.613 120.300 -0.346 0.000 2.163 736 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 736 Y C 2.268 178.015 175.900 -0.255 0.000 1.136 736 Y CA 1.389 59.315 58.100 -0.289 0.000 1.147 736 Y CB -0.539 37.628 38.460 -0.488 0.000 0.987 736 Y HN 0.060 nan 8.280 nan 0.000 0.509 737 L N -0.291 120.656 121.223 -0.461 0.000 2.013 737 L HA -0.276 4.063 4.340 -0.000 0.000 0.212 737 L C 2.614 179.355 176.870 -0.215 0.000 1.073 737 L CA 2.358 56.870 54.840 -0.548 0.000 0.753 737 L CB -0.718 41.038 42.059 -0.504 0.000 0.890 737 L HN 0.433 nan 8.230 nan 0.000 0.432 738 S N -1.488 114.121 115.700 -0.152 0.000 2.368 738 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 738 S C 1.664 176.264 174.600 0.001 0.000 1.029 738 S CA 1.134 59.339 58.200 0.008 0.000 0.988 738 S CB -0.728 62.550 63.200 0.129 0.000 0.838 738 S HN 0.457 nan 8.310 nan 0.000 0.462 739 D N 1.319 121.688 120.400 -0.052 0.000 2.190 739 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 739 D C 1.579 177.833 176.300 -0.078 0.000 0.992 739 D CA 1.028 55.000 54.000 -0.046 0.000 0.854 739 D CB -0.229 40.552 40.800 -0.032 0.000 0.936 739 D HN 0.333 nan 8.370 nan 0.000 0.462 740 M N -1.137 118.382 119.600 -0.134 0.000 2.561 740 M HA 0.188 4.668 4.480 -0.000 0.000 0.238 740 M C 1.200 177.571 176.300 0.118 0.000 1.131 740 M CA 0.462 55.746 55.300 -0.026 0.000 1.046 740 M CB 0.030 32.635 32.600 0.008 0.000 1.532 740 M HN 0.139 nan 8.290 nan 0.000 0.497 741 G N 0.332 109.171 108.800 0.066 0.000 2.132 741 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.234 741 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.234 741 G C -0.318 174.522 174.900 -0.100 0.000 0.989 741 G CA -0.257 44.831 45.100 -0.020 0.000 0.676 741 G HN 0.457 nan 8.290 nan 0.000 0.522 742 Y N -1.190 119.128 120.300 0.030 0.000 2.387 742 Y HA 0.611 5.161 4.550 0.000 0.000 0.330 742 Y C 0.479 176.419 175.900 0.067 0.000 1.133 742 Y CA -0.704 57.432 58.100 0.060 0.000 1.152 742 Y CB 2.225 40.767 38.460 0.137 0.000 1.215 742 Y HN 0.177 nan 8.280 nan 0.000 0.466 743 V N 3.968 124.012 119.914 0.216 0.000 2.417 743 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 743 V C 0.537 176.766 176.094 0.223 0.000 1.024 743 V CA -0.224 62.201 62.300 0.209 0.000 0.861 743 V CB 1.063 32.986 31.823 0.167 0.000 0.985 743 V HN 1.005 nan 8.190 nan 0.000 0.436 744 H N 6.067 125.220 119.070 0.138 0.000 2.333 744 H HA 0.037 4.593 4.556 -0.000 0.000 0.302 744 H C 1.529 176.879 175.328 0.037 0.000 1.075 744 H CA 2.055 58.155 56.048 0.087 0.000 1.348 744 H CB 0.371 30.142 29.762 0.015 0.000 1.393 744 H HN 0.840 nan 8.280 nan 0.000 0.509 745 R N -0.896 119.756 120.500 0.252 0.000 3.840 745 R HA -0.174 4.166 4.340 -0.000 0.000 0.464 745 R C -0.117 176.305 176.300 0.204 0.000 0.986 745 R CA 1.262 57.444 56.100 0.137 0.000 1.305 745 R CB -1.456 28.727 30.300 -0.195 0.000 1.950 745 R HN 0.344 nan 8.270 nan 0.000 0.526 746 D N 0.036 120.664 120.400 0.381 0.000 2.594 746 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 746 D C -0.603 175.755 176.300 0.096 0.000 1.393 746 D CA -0.392 53.741 54.000 0.223 0.000 0.797 746 D CB 0.385 41.233 40.800 0.079 0.000 1.110 746 D HN 0.038 nan 8.370 nan 0.000 0.495 747 L N 1.924 123.175 121.223 0.046 0.000 2.660 747 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 747 L C -0.398 176.437 176.870 -0.059 0.000 1.194 747 L CA 0.418 55.148 54.840 -0.183 0.000 0.945 747 L CB -0.344 41.678 42.059 -0.062 0.000 1.212 747 L HN 0.155 nan 8.230 nan 0.000 0.490 748 A N 4.066 126.766 122.820 -0.201 0.000 2.605 748 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 748 A C 0.535 178.041 177.584 -0.130 0.000 1.062 748 A CA -0.198 51.672 52.037 -0.279 0.000 0.682 748 A CB 0.525 18.899 19.000 -1.044 0.000 1.278 748 A HN 1.015 nan 8.150 nan 0.000 0.410 749 A N 0.934 123.776 122.820 0.036 0.000 1.940 749 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 749 A C 1.943 179.515 177.584 -0.020 0.000 1.176 749 A CA 2.060 54.117 52.037 0.033 0.000 0.631 749 A CB -0.615 18.455 19.000 0.117 0.000 0.814 749 A HN 1.147 nan 8.150 nan 0.000 0.446 750 R N -0.826 119.636 120.500 -0.063 0.000 2.193 750 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 750 R C 0.324 176.565 176.300 -0.099 0.000 1.110 750 R CA 1.579 57.635 56.100 -0.074 0.000 0.988 750 R CB -0.413 29.819 30.300 -0.114 0.000 0.871 750 R HN 0.329 nan 8.270 nan 0.000 0.458 751 N N 0.432 119.047 118.700 -0.143 0.000 2.251 751 N HA 0.171 4.911 4.740 -0.000 0.000 0.217 751 N C -0.798 174.626 175.510 -0.143 0.000 1.124 751 N CA 0.088 53.053 53.050 -0.141 0.000 0.843 751 N CB 0.650 39.042 38.487 -0.158 0.000 1.024 751 N HN 0.135 nan 8.380 nan 0.000 0.501 752 I N 1.441 121.946 120.570 -0.108 0.000 2.404 752 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 752 I C 0.200 176.272 176.117 -0.075 0.000 0.992 752 I CA -0.649 60.594 61.300 -0.095 0.000 1.149 752 I CB 1.559 39.512 38.000 -0.079 0.000 1.315 752 I HN -0.221 nan 8.210 nan 0.000 0.446 753 L N 6.366 127.540 121.223 -0.081 0.000 2.334 753 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 753 L C -0.324 176.466 176.870 -0.133 0.000 1.020 753 L CA -0.672 54.110 54.840 -0.097 0.000 0.812 753 L CB 2.580 44.586 42.059 -0.089 0.000 1.264 753 L HN 0.477 nan 8.230 nan 0.000 0.439 754 I N 2.117 122.567 120.570 -0.199 0.000 2.533 754 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 754 I C -0.872 175.049 176.117 -0.326 0.000 1.056 754 I CA -0.511 60.627 61.300 -0.272 0.000 1.057 754 I CB 1.778 39.560 38.000 -0.364 0.000 1.240 754 I HN 0.765 nan 8.210 nan 0.000 0.423 755 N N 3.804 122.344 118.700 -0.266 0.000 2.566 755 N HA 0.230 4.970 4.740 -0.000 0.000 0.299 755 N C 0.768 176.141 175.510 -0.229 0.000 1.277 755 N CA 0.043 52.952 53.050 -0.235 0.000 0.965 755 N CB 0.578 38.972 38.487 -0.154 0.000 1.142 755 N HN 0.560 nan 8.380 nan 0.000 0.596 756 S N -1.277 114.334 115.700 -0.148 0.000 2.419 756 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 756 S C 0.572 175.123 174.600 -0.081 0.000 1.016 756 S CA 0.667 58.809 58.200 -0.095 0.000 0.974 756 S CB -0.562 62.619 63.200 -0.031 0.000 0.786 756 S HN 0.608 nan 8.310 nan 0.000 0.492 757 N N 1.346 119.993 118.700 -0.089 0.000 2.251 757 N HA 0.367 5.107 4.740 -0.000 0.000 0.217 757 N C 0.195 175.642 175.510 -0.106 0.000 1.124 757 N CA 0.205 53.212 53.050 -0.073 0.000 0.843 757 N CB 0.246 38.701 38.487 -0.053 0.000 1.024 757 N HN 0.435 nan 8.380 nan 0.000 0.501 758 L N -1.299 119.824 121.223 -0.167 0.000 4.496 758 L HA -0.200 4.140 4.340 -0.000 0.000 0.419 758 L C -0.480 176.283 176.870 -0.179 0.000 1.139 758 L CA 0.098 54.805 54.840 -0.221 0.000 0.975 758 L CB -2.125 39.804 42.059 -0.217 0.000 2.099 758 L HN -0.108 nan 8.230 nan 0.000 0.818 759 V N 0.279 120.107 119.914 -0.143 0.000 2.508 759 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 759 V C 0.869 176.893 176.094 -0.117 0.000 1.041 759 V CA 0.016 62.252 62.300 -0.107 0.000 1.016 759 V CB 1.281 33.055 31.823 -0.081 0.000 0.984 759 V HN 0.326 nan 8.190 nan 0.000 0.478 760 C N 6.085 125.331 119.300 -0.091 0.000 2.358 760 C HA 0.636 5.095 4.460 -0.000 0.000 0.342 760 C C 0.245 175.204 174.990 -0.051 0.000 1.234 760 C CA -0.975 57.993 59.018 -0.083 0.000 1.969 760 C CB 0.420 28.118 27.740 -0.071 0.000 2.346 760 C HN 0.874 nan 8.230 nan 0.000 0.525 761 K N 2.125 122.493 120.400 -0.053 0.000 2.501 761 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 761 K C -1.332 175.242 176.600 -0.045 0.000 0.934 761 K CA -0.618 55.653 56.287 -0.026 0.000 0.797 761 K CB 1.988 34.485 32.500 -0.006 0.000 1.270 761 K HN 0.380 nan 8.250 nan 0.000 0.431 762 V N 2.567 122.451 119.914 -0.049 0.000 2.585 762 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 762 V C 0.540 176.583 176.094 -0.085 0.000 1.035 762 V CA 0.235 62.463 62.300 -0.119 0.000 1.084 762 V CB 0.706 32.438 31.823 -0.152 0.000 0.953 762 V HN 0.993 nan 8.190 nan 0.000 0.483 763 S N 2.572 118.142 115.700 -0.216 0.000 2.851 763 S HA 0.598 5.068 4.470 -0.000 0.000 0.313 763 S C -0.446 173.874 174.600 -0.467 0.000 1.163 763 S CA -0.453 57.611 58.200 -0.226 0.000 0.850 763 S CB 1.732 64.893 63.200 -0.064 0.000 1.245 763 S HN 0.790 nan 8.310 nan 0.000 0.558 764 D N -0.200 120.019 120.400 -0.301 0.000 3.357 764 D HA -0.148 4.492 4.640 -0.000 0.000 0.238 764 D C -0.806 175.218 176.300 -0.461 0.000 1.126 764 D CA 0.328 54.191 54.000 -0.228 0.000 0.984 764 D CB -1.339 39.390 40.800 -0.118 0.000 0.925 764 D HN 0.514 nan 8.370 nan 0.000 0.414 765 F N 0.082 119.972 119.950 -0.101 0.000 2.663 765 F HA 0.301 4.828 4.527 -0.000 0.000 0.299 765 F C 2.315 178.015 175.800 -0.166 0.000 1.143 765 F CA 0.206 58.074 58.000 -0.220 0.000 1.387 765 F CB 0.349 39.269 39.000 -0.133 0.000 1.019 765 F HN 0.336 nan 8.300 nan 0.000 0.523 766 G N 0.178 108.961 108.800 -0.027 0.000 2.450 766 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 766 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 766 G C 1.449 176.337 174.900 -0.021 0.000 1.130 766 G CA 0.645 45.758 45.100 0.022 0.000 0.760 766 G HN 0.420 nan 8.290 nan 0.000 0.557 767 L N 0.419 121.581 121.223 -0.102 0.000 2.693 767 L HA 0.245 4.585 4.340 -0.000 0.000 0.235 767 L C 1.277 178.071 176.870 -0.127 0.000 1.127 767 L CA -0.259 54.514 54.840 -0.112 0.000 0.914 767 L CB 0.371 42.357 42.059 -0.121 0.000 1.193 767 L HN 0.159 nan 8.230 nan 0.000 0.502 768 S N 1.548 117.185 115.700 -0.106 0.000 2.576 768 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 768 S C 0.028 174.690 174.600 0.103 0.000 1.339 768 S CA -0.311 57.891 58.200 0.003 0.000 1.039 768 S CB 0.443 63.712 63.200 0.115 0.000 0.902 768 S HN 0.485 nan 8.310 nan 0.000 0.516 769 R N 1.539 122.122 120.500 0.139 0.000 2.739 769 R HA 0.611 4.950 4.340 -0.000 0.000 0.271 769 R C -1.667 174.566 176.300 -0.112 0.000 1.010 769 R CA -1.047 55.090 56.100 0.062 0.000 0.897 769 R CB 0.520 30.793 30.300 -0.045 0.000 1.236 769 R HN 0.367 nan 8.270 nan 0.000 0.466 770 V N 2.342 122.030 119.914 -0.378 0.000 2.715 770 V HA 0.099 4.219 4.120 -0.000 0.000 0.299 770 V C 0.622 176.562 176.094 -0.256 0.000 1.054 770 V CA -0.318 61.630 62.300 -0.587 0.000 1.077 770 V CB 0.845 32.346 31.823 -0.537 0.000 0.972 770 V HN 0.509 nan 8.190 nan 0.000 0.484 771 L N 6.522 127.624 121.223 -0.202 0.000 2.407 771 L HA 0.328 4.668 4.340 -0.000 0.000 0.282 771 L C 0.504 177.326 176.870 -0.079 0.000 1.110 771 L CA 0.507 55.295 54.840 -0.086 0.000 0.863 771 L CB -0.326 41.708 42.059 -0.040 0.000 1.207 771 L HN 0.878 nan 8.230 nan 0.000 0.454 772 E N 0.772 120.939 120.200 -0.056 0.000 2.445 772 E HA 0.235 4.585 4.350 -0.000 0.000 0.279 772 E C -0.925 175.663 176.600 -0.020 0.000 1.018 772 E CA -0.921 55.452 56.400 -0.044 0.000 0.816 772 E CB 1.021 30.684 29.700 -0.061 0.000 1.356 772 E HN 0.144 nan 8.360 nan 0.000 0.462 773 D N 0.449 120.841 120.400 -0.013 0.000 2.378 773 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 773 D C -0.108 176.191 176.300 -0.001 0.000 1.012 773 D CA 0.745 54.744 54.000 -0.001 0.000 0.905 773 D CB -0.198 40.603 40.800 0.001 0.000 0.895 773 D HN 0.391 nan 8.370 nan 0.000 0.532 785 K N -0.111 120.306 120.400 0.029 0.000 2.355 785 K HA 0.422 4.742 4.320 -0.000 0.000 0.270 785 K C 0.249 176.881 176.600 0.054 0.000 1.003 785 K CA 0.134 56.445 56.287 0.040 0.000 0.957 785 K CB 1.017 33.536 32.500 0.033 0.000 0.939 785 K HN 0.541 nan 8.250 nan 0.000 0.482 786 I N -0.752 119.866 120.570 0.079 0.000 2.693 786 I HA 0.394 4.564 4.170 -0.000 0.000 0.303 786 I C -2.270 173.930 176.117 0.137 0.000 1.025 786 I CA -2.876 58.495 61.300 0.118 0.000 1.086 786 I CB 1.795 39.899 38.000 0.172 0.000 1.268 786 I HN 0.379 nan 8.210 nan 0.000 0.440 787 P HA 0.303 nan 4.420 nan 0.000 0.244 787 P C 0.822 178.342 177.300 0.368 0.000 1.769 787 P CA -0.078 63.188 63.100 0.276 0.000 1.102 787 P CB 0.370 32.196 31.700 0.209 0.000 1.937 788 I N 1.546 122.255 120.570 0.232 0.000 2.151 788 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 788 I C 2.450 178.599 176.117 0.052 0.000 1.080 788 I CA 1.622 62.983 61.300 0.101 0.000 1.339 788 I CB -0.314 37.697 38.000 0.018 0.000 1.039 788 I HN 0.189 nan 8.210 nan 0.000 0.409 789 R N -0.399 120.127 120.500 0.044 0.000 2.193 789 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 789 R C 1.676 177.843 176.300 -0.222 0.000 1.110 789 R CA 1.164 57.116 56.100 -0.247 0.000 0.988 789 R CB -0.125 29.826 30.300 -0.583 0.000 0.871 789 R HN 0.523 nan 8.270 nan 0.000 0.458 790 W N 0.041 121.440 121.300 0.165 0.000 3.177 790 W HA 0.183 4.843 4.660 -0.000 0.000 0.309 790 W C -0.040 176.660 176.519 0.302 0.000 1.224 790 W CA -0.099 57.394 57.345 0.247 0.000 1.718 790 W CB 0.489 30.064 29.460 0.191 0.000 1.078 790 W HN -0.139 nan 8.180 nan 0.000 0.618 791 T N 1.453 116.192 114.554 0.308 0.000 2.875 791 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 791 T C 0.603 175.090 174.700 -0.355 0.000 0.995 791 T CA -0.204 61.960 62.100 0.107 0.000 1.060 791 T CB 1.959 70.883 68.868 0.095 0.000 0.967 791 T HN -0.114 nan 8.240 nan 0.000 0.476 792 S N 3.430 118.789 115.700 -0.568 0.000 2.579 792 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 792 S C -1.633 172.425 174.600 -0.903 0.000 1.345 792 S CA -1.035 56.431 58.200 -1.223 0.000 1.031 792 S CB 0.459 63.275 63.200 -0.641 0.000 0.892 792 S HN 0.393 nan 8.310 nan 0.000 0.529 793 P HA -0.162 nan 4.420 nan 0.000 0.217 793 P C 1.590 178.677 177.300 -0.356 0.000 1.150 793 P CA 1.406 64.174 63.100 -0.554 0.000 0.832 793 P CB -0.141 31.283 31.700 -0.458 0.000 0.787 794 E N 0.599 120.596 120.200 -0.339 0.000 2.150 794 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 794 E C 1.864 178.186 176.600 -0.464 0.000 0.985 794 E CA 1.540 57.792 56.400 -0.247 0.000 0.814 794 E CB -1.169 28.424 29.700 -0.179 0.000 0.752 794 E HN 0.154 nan 8.360 nan 0.000 0.466 795 A N 1.624 124.088 122.820 -0.592 0.000 1.929 795 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 795 A C 2.404 179.645 177.584 -0.571 0.000 1.176 795 A CA 1.021 52.521 52.037 -0.894 0.000 0.628 795 A CB -0.577 17.666 19.000 -1.262 0.000 0.816 795 A HN 0.233 nan 8.150 nan 0.000 0.444 796 I N -0.251 120.097 120.570 -0.370 0.000 2.226 796 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 796 I C 2.935 178.977 176.117 -0.125 0.000 1.100 796 I CA 1.103 62.282 61.300 -0.201 0.000 1.374 796 I CB -0.254 37.631 38.000 -0.193 0.000 1.057 796 I HN 0.359 nan 8.210 nan 0.000 0.413 797 A N 0.540 123.298 122.820 -0.103 0.000 1.872 797 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 797 A C 1.518 179.184 177.584 0.136 0.000 1.187 797 A CA 1.798 53.852 52.037 0.027 0.000 0.614 797 A CB -0.386 18.671 19.000 0.094 0.000 0.826 797 A HN 0.671 nan 8.150 nan 0.000 0.442 798 Y N -3.954 116.271 120.300 -0.126 0.000 2.810 798 Y HA 0.533 5.083 4.550 -0.000 0.000 0.244 798 Y C 0.223 176.073 175.900 -0.083 0.000 1.092 798 Y CA -0.753 57.298 58.100 -0.083 0.000 1.130 798 Y CB -0.712 37.709 38.460 -0.065 0.000 1.219 798 Y HN 0.287 nan 8.280 nan 0.000 0.616 799 R N -0.409 119.922 120.500 -0.282 0.000 3.651 799 R HA -0.231 4.109 4.340 -0.000 0.000 0.292 799 R C -0.351 175.700 176.300 -0.416 0.000 1.161 799 R CA 1.007 56.954 56.100 -0.255 0.000 0.787 799 R CB -1.363 28.983 30.300 0.077 0.000 1.249 799 R HN 0.275 nan 8.270 nan 0.000 0.476 800 K N 1.615 121.535 120.400 -0.800 0.000 2.127 800 K HA 0.186 4.506 4.320 -0.000 0.000 0.261 800 K C -0.955 175.337 176.600 -0.512 0.000 1.129 800 K CA 0.139 56.022 56.287 -0.673 0.000 0.993 800 K CB -0.127 31.801 32.500 -0.954 0.000 1.410 800 K HN 0.071 nan 8.250 nan 0.000 0.380 801 F N 2.132 121.995 119.950 -0.146 0.000 2.410 801 F HA 0.360 4.887 4.527 -0.000 0.000 0.349 801 F C 1.022 176.806 175.800 -0.027 0.000 1.117 801 F CA -0.157 57.807 58.000 -0.060 0.000 1.104 801 F CB 1.455 40.441 39.000 -0.023 0.000 1.122 801 F HN 0.446 nan 8.300 nan 0.000 0.483 802 T N -2.279 112.373 114.554 0.163 0.000 2.812 802 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 802 T C 0.883 175.681 174.700 0.163 0.000 1.159 802 T CA -0.179 61.994 62.100 0.121 0.000 1.008 802 T CB 1.176 70.079 68.868 0.059 0.000 1.289 802 T HN 0.417 nan 8.240 nan 0.000 0.514 803 S N 0.546 116.336 115.700 0.149 0.000 2.400 803 S HA -0.108 4.362 4.470 -0.000 0.000 0.232 803 S C 2.349 177.044 174.600 0.160 0.000 1.025 803 S CA 1.078 59.400 58.200 0.204 0.000 0.993 803 S CB -1.260 62.052 63.200 0.187 0.000 0.808 803 S HN 1.198 nan 8.310 nan 0.000 0.478 804 A N 2.068 124.940 122.820 0.087 0.000 2.019 804 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 804 A C 2.484 180.148 177.584 0.132 0.000 1.164 804 A CA 1.759 53.828 52.037 0.054 0.000 0.644 804 A CB -1.046 17.977 19.000 0.038 0.000 0.805 804 A HN 0.830 nan 8.150 nan 0.000 0.449 805 S N -0.180 115.611 115.700 0.151 0.000 2.414 805 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 805 S C 1.354 176.150 174.600 0.328 0.000 1.022 805 S CA 1.125 59.439 58.200 0.190 0.000 0.958 805 S CB -0.362 62.878 63.200 0.067 0.000 0.797 805 S HN 0.451 nan 8.310 nan 0.000 0.493 806 D N 1.703 122.309 120.400 0.344 0.000 2.144 806 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 806 D C 2.046 178.629 176.300 0.471 0.000 0.984 806 D CA 0.776 55.043 54.000 0.444 0.000 0.834 806 D CB -0.443 40.658 40.800 0.503 0.000 0.955 806 D HN 0.309 nan 8.370 nan 0.000 0.465 807 V N 0.838 120.862 119.914 0.183 0.000 2.343 807 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 807 V C 2.184 178.401 176.094 0.204 0.000 1.051 807 V CA 1.234 63.478 62.300 -0.094 0.000 1.036 807 V CB -0.481 31.111 31.823 -0.386 0.000 0.654 807 V HN 0.403 nan 8.190 nan 0.000 0.451 808 W N 1.262 122.649 121.300 0.146 0.000 2.317 808 W HA -0.262 4.398 4.660 -0.000 0.000 0.318 808 W C 2.528 179.262 176.519 0.360 0.000 1.227 808 W CA 2.432 59.938 57.345 0.268 0.000 1.269 808 W CB -0.628 28.953 29.460 0.203 0.000 1.155 808 W HN 0.343 nan 8.180 nan 0.000 0.484 809 S N -0.203 115.883 115.700 0.644 0.000 2.382 809 S HA -0.273 4.196 4.470 -0.000 0.000 0.228 809 S C 1.485 176.339 174.600 0.424 0.000 1.027 809 S CA 1.663 60.206 58.200 0.572 0.000 0.991 809 S CB -1.160 62.348 63.200 0.513 0.000 0.823 809 S HN 0.427 nan 8.310 nan 0.000 0.469 810 Y N 2.511 122.988 120.300 0.294 0.000 2.165 810 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 810 Y C 2.424 178.387 175.900 0.105 0.000 1.155 810 Y CA 1.342 59.573 58.100 0.218 0.000 1.164 810 Y CB -0.963 37.671 38.460 0.290 0.000 0.978 810 Y HN 0.239 nan 8.280 nan 0.000 0.513 811 G N 0.759 109.608 108.800 0.083 0.000 2.469 811 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 811 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 811 G C 1.556 176.512 174.900 0.094 0.000 1.150 811 G CA 1.331 46.283 45.100 -0.247 0.000 0.763 811 G HN 0.417 nan 8.290 nan 0.000 0.561 812 I N 0.823 121.607 120.570 0.357 0.000 2.252 812 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 812 I C 2.967 179.233 176.117 0.249 0.000 1.102 812 I CA 0.698 62.179 61.300 0.302 0.000 1.385 812 I CB -1.214 36.862 38.000 0.127 0.000 1.064 812 I HN 0.040 nan 8.210 nan 0.000 0.414 813 V N 1.057 121.065 119.914 0.157 0.000 2.332 813 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 813 V C 2.584 178.622 176.094 -0.094 0.000 1.055 813 V CA 1.412 63.737 62.300 0.042 0.000 1.038 813 V CB -0.730 31.034 31.823 -0.099 0.000 0.651 813 V HN 0.316 nan 8.190 nan 0.000 0.450 814 L N -0.495 120.571 121.223 -0.261 0.000 2.012 814 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 814 L C 2.058 178.914 176.870 -0.023 0.000 1.073 814 L CA 2.253 56.958 54.840 -0.226 0.000 0.748 814 L CB -0.928 40.957 42.059 -0.290 0.000 0.891 814 L HN 0.530 nan 8.230 nan 0.000 0.431 815 W N 0.791 122.044 121.300 -0.078 0.000 2.355 815 W HA -0.195 4.465 4.660 0.000 0.000 0.309 815 W C 2.418 178.923 176.519 -0.024 0.000 1.206 815 W CA 2.123 59.471 57.345 0.006 0.000 1.284 815 W CB -0.057 29.480 29.460 0.128 0.000 1.145 815 W HN 0.255 nan 8.180 nan 0.000 0.502 816 E N -0.423 119.944 120.200 0.279 0.000 2.085 816 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 816 E C 2.054 178.610 176.600 -0.073 0.000 0.994 816 E CA 1.994 58.472 56.400 0.130 0.000 0.801 816 E CB -0.623 29.224 29.700 0.244 0.000 0.743 816 E HN 0.181 nan 8.360 nan 0.000 0.453 817 V N 1.194 121.052 119.914 -0.093 0.000 2.307 817 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 817 V C 2.196 178.105 176.094 -0.307 0.000 1.045 817 V CA 1.375 63.568 62.300 -0.178 0.000 1.024 817 V CB -0.290 31.439 31.823 -0.155 0.000 0.651 817 V HN 0.335 nan 8.190 nan 0.000 0.449 818 M N 0.740 120.182 119.600 -0.264 0.000 2.460 818 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 818 M C 1.962 178.100 176.300 -0.271 0.000 1.071 818 M CA 1.517 56.660 55.300 -0.261 0.000 1.096 818 M CB -1.293 31.200 32.600 -0.179 0.000 1.408 818 M HN 0.605 nan 8.290 nan 0.000 0.463 819 S N -2.040 113.424 115.700 -0.394 0.000 2.582 819 S HA 0.103 4.573 4.470 -0.000 0.000 0.234 819 S C 0.155 174.734 174.600 -0.036 0.000 0.961 819 S CA -0.640 57.351 58.200 -0.348 0.000 0.953 819 S CB -0.732 61.916 63.200 -0.919 0.000 0.800 819 S HN 0.448 nan 8.310 nan 0.000 0.471 820 Y N 1.289 121.522 120.300 -0.113 0.000 3.225 820 Y HA -0.207 4.342 4.550 -0.000 0.000 0.211 820 Y C 1.379 177.276 175.900 -0.005 0.000 1.223 820 Y CA 0.827 58.913 58.100 -0.022 0.000 1.284 820 Y CB -1.813 36.636 38.460 -0.019 0.000 1.367 820 Y HN 0.771 nan 8.280 nan 0.000 0.566 821 G N -0.520 108.322 108.800 0.069 0.000 2.132 821 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.228 821 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.228 821 G C -0.051 174.927 174.900 0.130 0.000 1.000 821 G CA 0.065 45.233 45.100 0.113 0.000 0.693 821 G HN 0.537 nan 8.290 nan 0.000 0.515 822 E N 0.295 120.546 120.200 0.085 0.000 2.415 822 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 822 E C 0.937 177.688 176.600 0.252 0.000 1.038 822 E CA -0.458 56.035 56.400 0.154 0.000 0.921 822 E CB 0.301 30.067 29.700 0.110 0.000 0.950 822 E HN 0.447 nan 8.360 nan 0.000 0.438 823 R N 4.399 125.039 120.500 0.233 0.000 2.401 823 R HA 0.174 4.514 4.340 -0.000 0.000 0.299 823 R C -2.086 174.180 176.300 -0.057 0.000 1.064 823 R CA -1.582 54.618 56.100 0.167 0.000 1.000 823 R CB 0.269 30.667 30.300 0.163 0.000 0.973 823 R HN 0.396 nan 8.270 nan 0.000 0.438 824 P HA -0.080 nan 4.420 nan 0.000 0.262 824 P C -1.055 175.777 177.300 -0.780 0.000 1.182 824 P CA 0.581 63.159 63.100 -0.871 0.000 0.761 824 P CB 0.088 31.223 31.700 -0.941 0.000 0.795 825 Y N 0.559 120.127 120.300 -1.219 0.000 4.604 825 Y HA -0.333 4.217 4.550 -0.000 0.000 0.230 825 Y C 1.250 176.980 175.900 -0.283 0.000 1.066 825 Y CA 0.951 58.544 58.100 -0.846 0.000 1.990 825 Y CB -2.877 35.303 38.460 -0.466 0.000 1.619 825 Y HN 0.468 nan 8.280 nan 0.000 0.649 826 W N -1.154 120.160 121.300 0.022 0.000 2.152 826 W HA -0.386 4.274 4.660 -0.000 0.000 0.285 826 W C 1.328 177.889 176.519 0.071 0.000 1.275 826 W CA 1.416 58.807 57.345 0.077 0.000 1.220 826 W CB -1.356 28.148 29.460 0.073 0.000 0.889 826 W HN 0.161 nan 8.180 nan 0.000 0.529 827 E N 1.022 121.427 120.200 0.342 0.000 2.496 827 E HA 0.268 4.618 4.350 -0.000 0.000 0.202 827 E C 0.639 177.329 176.600 0.150 0.000 1.021 827 E CA 0.027 56.542 56.400 0.191 0.000 1.015 827 E CB -0.395 29.395 29.700 0.149 0.000 1.102 827 E HN 0.228 nan 8.360 nan 0.000 0.452 828 M N 1.498 121.207 119.600 0.182 0.000 2.252 828 M HA -0.024 4.456 4.480 -0.000 0.000 0.329 828 M C 0.881 177.206 176.300 0.042 0.000 1.101 828 M CA 0.293 55.659 55.300 0.111 0.000 1.117 828 M CB 0.333 33.010 32.600 0.128 0.000 1.563 828 M HN -0.047 nan 8.290 nan 0.000 0.445 829 S N 2.041 117.748 115.700 0.013 0.000 2.572 829 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 829 S C 0.828 175.400 174.600 -0.046 0.000 1.341 829 S CA -0.779 57.417 58.200 -0.007 0.000 1.043 829 S CB 0.593 63.787 63.200 -0.011 0.000 0.887 829 S HN 0.698 nan 8.310 nan 0.000 0.516 830 N N 2.042 120.716 118.700 -0.043 0.000 2.149 830 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 830 N C 2.030 177.481 175.510 -0.098 0.000 1.019 830 N CA 1.875 54.879 53.050 -0.078 0.000 0.857 830 N CB -0.560 37.905 38.487 -0.037 0.000 0.997 830 N HN 0.966 nan 8.380 nan 0.000 0.426 831 Q N 0.422 120.182 119.800 -0.067 0.000 2.119 831 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 831 Q C 0.742 176.690 176.000 -0.086 0.000 0.972 831 Q CA 1.341 57.104 55.803 -0.068 0.000 0.847 831 Q CB -0.103 28.609 28.738 -0.044 0.000 0.903 831 Q HN 0.146 nan 8.270 nan 0.000 0.433 832 D N 0.588 120.936 120.400 -0.087 0.000 2.183 832 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 832 D C 2.128 178.335 176.300 -0.155 0.000 0.969 832 D CA 0.980 54.922 54.000 -0.097 0.000 0.842 832 D CB 0.147 40.906 40.800 -0.068 0.000 0.957 832 D HN 0.159 nan 8.370 nan 0.000 0.484 833 V N 1.433 121.210 119.914 -0.228 0.000 2.287 833 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 833 V C 2.540 178.415 176.094 -0.365 0.000 1.053 833 V CA 1.187 63.220 62.300 -0.444 0.000 1.027 833 V CB -0.332 31.113 31.823 -0.630 0.000 0.646 833 V HN 0.172 nan 8.190 nan 0.000 0.447 834 I N -0.330 120.090 120.570 -0.249 0.000 2.179 834 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 834 I C 2.580 178.616 176.117 -0.134 0.000 1.088 834 I CA 1.741 62.927 61.300 -0.190 0.000 1.357 834 I CB -0.349 37.568 38.000 -0.139 0.000 1.051 834 I HN 0.228 nan 8.210 nan 0.000 0.409 835 K N 1.358 121.695 120.400 -0.104 0.000 2.026 835 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 835 K C 2.094 178.677 176.600 -0.027 0.000 1.048 835 K CA 1.695 57.947 56.287 -0.059 0.000 0.929 835 K CB -0.429 32.041 32.500 -0.051 0.000 0.713 835 K HN 0.268 nan 8.250 nan 0.000 0.439 836 A N 0.079 122.867 122.820 -0.053 0.000 1.883 836 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 836 A C 2.342 180.007 177.584 0.135 0.000 1.186 836 A CA 2.024 54.070 52.037 0.015 0.000 0.624 836 A CB -0.939 18.010 19.000 -0.085 0.000 0.822 836 A HN 0.136 nan 8.150 nan 0.000 0.444 837 V N 0.541 120.464 119.914 0.015 0.000 2.295 837 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 837 V C 2.353 178.481 176.094 0.056 0.000 1.049 837 V CA 2.560 64.891 62.300 0.052 0.000 1.024 837 V CB -0.897 30.904 31.823 -0.037 0.000 0.648 837 V HN 0.780 nan 8.190 nan 0.000 0.447 838 D N 0.087 120.483 120.400 -0.007 0.000 2.149 838 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 838 D C 2.055 178.378 176.300 0.039 0.000 0.990 838 D CA 1.483 55.478 54.000 -0.008 0.000 0.839 838 D CB -0.116 40.662 40.800 -0.037 0.000 0.948 838 D HN 0.553 nan 8.370 nan 0.000 0.460 839 E N -1.318 118.935 120.200 0.089 0.000 2.418 839 E HA 0.087 4.437 4.350 -0.000 0.000 0.197 839 E C 1.278 177.914 176.600 0.060 0.000 1.026 839 E CA 0.543 57.014 56.400 0.118 0.000 0.862 839 E CB 0.169 30.012 29.700 0.238 0.000 0.799 839 E HN 0.468 nan 8.360 nan 0.000 0.518 840 G N 0.258 109.099 108.800 0.068 0.000 2.168 840 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.197 840 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.197 840 G C -0.270 174.592 174.900 -0.064 0.000 0.997 840 G CA -0.479 44.616 45.100 -0.009 0.000 0.658 840 G HN 0.171 nan 8.290 nan 0.000 0.513 841 Y N 1.214 121.546 120.300 0.053 0.000 2.336 841 Y HA 0.699 5.249 4.550 -0.000 0.000 0.331 841 Y C 1.184 177.107 175.900 0.039 0.000 1.211 841 Y CA -0.057 58.078 58.100 0.058 0.000 1.346 841 Y CB 0.680 39.174 38.460 0.056 0.000 1.271 841 Y HN 0.059 nan 8.280 nan 0.000 0.538 842 R N 2.001 122.610 120.500 0.181 0.000 2.808 842 R HA 0.425 4.765 4.340 -0.000 0.000 0.272 842 R C -1.230 175.048 176.300 -0.037 0.000 0.995 842 R CA -1.293 54.796 56.100 -0.018 0.000 0.917 842 R CB 1.503 31.853 30.300 0.084 0.000 1.217 842 R HN 0.676 nan 8.270 nan 0.000 0.471 843 L N 3.988 124.941 121.223 -0.450 0.000 2.514 843 L HA 0.097 4.437 4.340 -0.000 0.000 0.280 843 L C -1.596 175.400 176.870 0.209 0.000 1.223 843 L CA -0.917 53.637 54.840 -0.478 0.000 0.864 843 L CB 0.089 41.279 42.059 -1.448 0.000 1.118 843 L HN 0.235 nan 8.230 nan 0.000 0.494 844 P HA 0.244 nan 4.420 nan 0.000 0.276 844 P C -2.670 174.810 177.300 0.300 0.000 1.252 844 P CA -2.016 61.294 63.100 0.350 0.000 0.802 844 P CB -0.026 31.858 31.700 0.308 0.000 1.035 845 P HA 0.209 nan 4.420 nan 0.000 0.267 845 P C -2.273 174.990 177.300 -0.062 0.000 1.205 845 P CA -0.925 61.892 63.100 -0.472 0.000 0.765 845 P CB -1.300 29.945 31.700 -0.759 0.000 0.828 846 P HA 0.070 nan 4.420 nan 0.000 0.269 846 P C 0.253 177.510 177.300 -0.072 0.000 1.217 846 P CA -0.059 62.959 63.100 -0.138 0.000 0.783 846 P CB 0.302 31.821 31.700 -0.302 0.000 0.898 847 M N 2.672 122.246 119.600 -0.043 0.000 2.260 847 M HA -0.063 4.417 4.480 -0.000 0.000 0.348 847 M C -0.030 176.261 176.300 -0.015 0.000 1.342 847 M CA 1.025 56.312 55.300 -0.023 0.000 1.040 847 M CB -0.375 32.216 32.600 -0.015 0.000 1.810 847 M HN 0.405 nan 8.290 nan 0.000 0.453 848 D N 1.880 122.271 120.400 -0.015 0.000 2.870 848 D HA -0.189 4.451 4.640 -0.000 0.000 0.228 848 D C -0.425 175.875 176.300 0.001 0.000 1.147 848 D CA 0.518 54.516 54.000 -0.003 0.000 0.757 848 D CB -1.879 38.927 40.800 0.009 0.000 1.091 848 D HN 0.697 nan 8.370 nan 0.000 0.429 849 C N 1.383 120.673 119.300 -0.016 0.000 2.576 849 C HA 0.318 4.778 4.460 -0.000 0.000 0.401 849 C C -1.871 173.127 174.990 0.014 0.000 1.314 849 C CA -1.442 57.573 59.018 -0.005 0.000 1.855 849 C CB -0.081 27.651 27.740 -0.014 0.000 2.537 849 C HN 0.051 nan 8.230 nan 0.000 0.578 850 P HA 0.084 nan 4.420 nan 0.000 0.264 850 P C 0.325 177.657 177.300 0.054 0.000 1.183 850 P CA 0.598 63.716 63.100 0.030 0.000 0.763 850 P CB 0.524 32.238 31.700 0.023 0.000 0.807 851 A N 4.614 127.465 122.820 0.053 0.000 1.917 851 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 851 A C 2.168 179.792 177.584 0.068 0.000 1.182 851 A CA 2.404 54.487 52.037 0.077 0.000 0.633 851 A CB -1.649 17.384 19.000 0.054 0.000 0.819 851 A HN 0.558 nan 8.150 nan 0.000 0.448 852 A N -0.576 122.264 122.820 0.034 0.000 1.908 852 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 852 A C 2.177 179.760 177.584 -0.002 0.000 1.181 852 A CA 1.672 53.715 52.037 0.011 0.000 0.627 852 A CB -0.533 18.470 19.000 0.005 0.000 0.818 852 A HN 0.503 nan 8.150 nan 0.000 0.445 853 L N -2.773 118.460 121.223 0.017 0.000 2.162 853 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 853 L C 2.528 179.397 176.870 -0.001 0.000 1.086 853 L CA 1.040 55.879 54.840 -0.002 0.000 0.778 853 L CB -0.482 41.581 42.059 0.007 0.000 0.928 853 L HN 0.516 nan 8.230 nan 0.000 0.446 854 Y N 1.095 121.356 120.300 -0.066 0.000 2.200 854 Y HA -0.310 4.240 4.550 -0.000 0.000 0.290 854 Y C 2.744 178.574 175.900 -0.115 0.000 1.137 854 Y CA 1.848 59.907 58.100 -0.069 0.000 1.163 854 Y CB -0.187 38.272 38.460 -0.001 0.000 0.988 854 Y HN 0.150 nan 8.280 nan 0.000 0.518 855 Q N 0.103 119.831 119.800 -0.121 0.000 2.084 855 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 855 Q C 2.167 178.004 176.000 -0.272 0.000 0.978 855 Q CA 1.899 57.585 55.803 -0.195 0.000 0.844 855 Q CB -0.771 27.921 28.738 -0.076 0.000 0.898 855 Q HN 0.524 nan 8.270 nan 0.000 0.426 856 L N -0.331 120.757 121.223 -0.225 0.000 2.042 856 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 856 L C 2.044 178.652 176.870 -0.437 0.000 1.076 856 L CA 1.883 56.578 54.840 -0.242 0.000 0.749 856 L CB -0.506 41.471 42.059 -0.136 0.000 0.893 856 L HN 0.380 nan 8.230 nan 0.000 0.432 857 M N -1.310 117.918 119.600 -0.620 0.000 2.073 857 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 857 M C 2.204 177.657 176.300 -1.413 0.000 1.070 857 M CA 1.997 56.553 55.300 -1.241 0.000 1.103 857 M CB -0.605 31.216 32.600 -1.299 0.000 1.321 857 M HN 0.271 nan 8.290 nan 0.000 0.405 858 L N -0.275 120.410 121.223 -0.897 0.000 2.079 858 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 858 L C 1.981 178.664 176.870 -0.312 0.000 1.081 858 L CA 1.033 55.587 54.840 -0.476 0.000 0.752 858 L CB -0.945 40.894 42.059 -0.368 0.000 0.896 858 L HN 0.313 nan 8.230 nan 0.000 0.433 859 D N -0.430 119.772 120.400 -0.330 0.000 2.117 859 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 859 D C 2.265 178.438 176.300 -0.212 0.000 0.982 859 D CA 1.191 55.066 54.000 -0.209 0.000 0.828 859 D CB -0.362 40.328 40.800 -0.184 0.000 0.967 859 D HN 0.340 nan 8.370 nan 0.000 0.464 860 C N 0.292 119.376 119.300 -0.360 0.000 2.419 860 C HA -0.124 4.336 4.460 -0.000 0.000 0.281 860 C C 1.583 176.448 174.990 -0.209 0.000 1.336 860 C CA 0.002 58.831 59.018 -0.316 0.000 1.770 860 C CB -0.944 26.539 27.740 -0.428 0.000 1.929 860 C HN 0.439 nan 8.230 nan 0.000 0.509 861 W N 0.635 121.689 121.300 -0.410 0.000 3.305 861 W HA 0.296 4.956 4.660 0.000 0.000 0.392 861 W C 0.531 176.995 176.519 -0.092 0.000 1.121 861 W CA -0.615 56.324 57.345 -0.676 0.000 1.909 861 W CB -1.160 27.772 29.460 -0.879 0.000 1.065 861 W HN 0.362 nan 8.180 nan 0.000 0.714 862 Q N 1.094 121.003 119.800 0.183 0.000 2.315 862 Q HA -0.071 4.269 4.340 -0.000 0.000 0.289 862 Q C 1.692 177.869 176.000 0.295 0.000 1.044 862 Q CA 0.451 56.364 55.803 0.183 0.000 0.920 862 Q CB 1.237 30.029 28.738 0.090 0.000 1.214 862 Q HN 0.250 nan 8.270 nan 0.000 0.392 863 K N 2.004 122.539 120.400 0.225 0.000 2.063 863 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 863 K C 0.233 176.906 176.600 0.121 0.000 1.048 863 K CA 1.178 57.575 56.287 0.183 0.000 0.928 863 K CB 0.238 32.804 32.500 0.110 0.000 0.713 863 K HN 0.529 nan 8.250 nan 0.000 0.442 864 D N 0.588 121.045 120.400 0.095 0.000 2.336 864 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 864 D C 0.984 177.330 176.300 0.076 0.000 1.213 864 D CA -0.172 53.868 54.000 0.067 0.000 0.870 864 D CB 0.901 41.728 40.800 0.046 0.000 1.076 864 D HN 0.272 nan 8.370 nan 0.000 0.483 865 R N 3.276 123.817 120.500 0.068 0.000 2.127 865 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 865 R C 0.889 177.214 176.300 0.042 0.000 1.134 865 R CA 1.346 57.487 56.100 0.068 0.000 0.975 865 R CB -0.524 29.802 30.300 0.043 0.000 0.865 865 R HN 0.350 nan 8.270 nan 0.000 0.447 866 N N 0.468 119.186 118.700 0.031 0.000 2.453 866 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 866 N C 0.664 176.180 175.510 0.010 0.000 1.041 866 N CA 0.775 53.835 53.050 0.018 0.000 0.900 866 N CB -0.015 38.482 38.487 0.017 0.000 0.961 866 N HN 0.334 nan 8.380 nan 0.000 0.443 867 N N 0.508 119.218 118.700 0.018 0.000 2.353 867 N HA 0.054 4.794 4.740 -0.000 0.000 0.185 867 N C -0.158 175.348 175.510 -0.007 0.000 1.098 867 N CA 0.211 53.266 53.050 0.007 0.000 0.872 867 N CB 0.384 38.880 38.487 0.015 0.000 0.970 867 N HN 0.214 nan 8.380 nan 0.000 0.467 868 R N 1.493 121.992 120.500 -0.003 0.000 2.641 868 R HA 0.204 4.544 4.340 -0.000 0.000 0.269 868 R C -2.055 174.196 176.300 -0.081 0.000 1.074 868 R CA -1.115 54.963 56.100 -0.036 0.000 1.133 868 R CB -0.027 30.267 30.300 -0.010 0.000 1.029 868 R HN 0.073 nan 8.270 nan 0.000 0.488 869 P HA 0.062 nan 4.420 nan 0.000 0.274 869 P C -0.948 176.230 177.300 -0.204 0.000 1.231 869 P CA -0.222 62.793 63.100 -0.142 0.000 0.790 869 P CB 0.654 32.261 31.700 -0.154 0.000 0.951 870 K N 1.173 121.478 120.400 -0.160 0.000 2.168 870 K HA 0.175 4.495 4.320 -0.000 0.000 0.258 870 K C 1.287 177.758 176.600 -0.216 0.000 1.010 870 K CA -0.413 55.770 56.287 -0.173 0.000 0.929 870 K CB -0.239 32.228 32.500 -0.055 0.000 0.998 870 K HN 0.321 nan 8.250 nan 0.000 0.479 871 F N 1.007 120.902 119.950 -0.091 0.000 2.154 871 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 871 F C 2.393 178.120 175.800 -0.122 0.000 1.087 871 F CA 1.613 59.523 58.000 -0.150 0.000 1.274 871 F CB -0.226 38.690 39.000 -0.140 0.000 1.009 871 F HN 0.732 nan 8.300 nan 0.000 0.485 872 E N 0.016 120.275 120.200 0.098 0.000 2.118 872 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 872 E C 2.076 178.680 176.600 0.006 0.000 0.992 872 E CA 1.492 57.921 56.400 0.049 0.000 0.804 872 E CB -0.094 29.632 29.700 0.044 0.000 0.741 872 E HN 0.533 nan 8.360 nan 0.000 0.458 873 Q N 0.022 119.808 119.800 -0.024 0.000 2.119 873 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 873 Q C 2.325 178.290 176.000 -0.058 0.000 0.972 873 Q CA 1.298 57.075 55.803 -0.043 0.000 0.847 873 Q CB -0.023 28.679 28.738 -0.060 0.000 0.903 873 Q HN 0.407 nan 8.270 nan 0.000 0.433 874 I N -0.009 120.507 120.570 -0.092 0.000 2.179 874 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 874 I C 2.189 178.271 176.117 -0.060 0.000 1.088 874 I CA 0.897 62.129 61.300 -0.113 0.000 1.357 874 I CB -0.328 37.523 38.000 -0.249 0.000 1.051 874 I HN 0.042 nan 8.210 nan 0.000 0.409 875 V N 0.006 119.899 119.914 -0.034 0.000 2.287 875 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 875 V C 2.624 178.715 176.094 -0.005 0.000 1.053 875 V CA 2.319 64.613 62.300 -0.009 0.000 1.027 875 V CB -0.697 31.131 31.823 0.009 0.000 0.646 875 V HN 0.477 nan 8.190 nan 0.000 0.447 876 S N -0.452 115.244 115.700 -0.008 0.000 2.359 876 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 876 S C 1.930 176.525 174.600 -0.010 0.000 1.035 876 S CA 1.866 60.062 58.200 -0.007 0.000 1.018 876 S CB -0.411 62.785 63.200 -0.008 0.000 0.876 876 S HN 0.498 nan 8.310 nan 0.000 0.448 877 I N 1.181 121.740 120.570 -0.018 0.000 2.163 877 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 877 I C 2.212 178.325 176.117 -0.006 0.000 1.085 877 I CA 1.289 62.579 61.300 -0.017 0.000 1.347 877 I CB -0.323 37.660 38.000 -0.029 0.000 1.044 877 I HN 0.322 nan 8.210 nan 0.000 0.408 878 L N -0.150 121.074 121.223 0.000 0.000 2.093 878 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 878 L C 2.112 178.986 176.870 0.007 0.000 1.085 878 L CA 1.035 55.882 54.840 0.012 0.000 0.755 878 L CB -0.678 41.398 42.059 0.030 0.000 0.904 878 L HN 0.228 nan 8.230 nan 0.000 0.435 879 D N 0.433 120.835 120.400 0.003 0.000 2.144 879 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 879 D C 2.197 178.497 176.300 0.000 0.000 0.984 879 D CA 1.180 55.181 54.000 0.002 0.000 0.834 879 D CB 0.016 40.817 40.800 0.001 0.000 0.955 879 D HN 0.252 nan 8.370 nan 0.000 0.465 880 K N 0.048 120.448 120.400 -0.001 0.000 2.057 880 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 880 K C 2.292 178.892 176.600 0.000 0.000 1.049 880 K CA 0.525 56.811 56.287 -0.001 0.000 0.931 880 K CB -0.087 32.411 32.500 -0.004 0.000 0.714 880 K HN 0.150 nan 8.250 nan 0.000 0.440 881 L N 0.729 121.952 121.223 0.001 0.000 2.093 881 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 881 L C 2.280 179.152 176.870 0.004 0.000 1.085 881 L CA 1.015 55.857 54.840 0.003 0.000 0.755 881 L CB -0.344 41.718 42.059 0.004 0.000 0.904 881 L HN 0.173 nan 8.230 nan 0.000 0.435 882 I N -0.409 120.163 120.570 0.003 0.000 2.315 882 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 882 I C 2.792 178.910 176.117 0.002 0.000 1.117 882 I CA 1.104 62.405 61.300 0.002 0.000 1.404 882 I CB -0.248 37.752 38.000 0.000 0.000 1.071 882 I HN 0.247 nan 8.210 nan 0.000 0.419 883 R N 1.076 121.577 120.500 0.001 0.000 2.153 883 R HA -0.095 4.245 4.340 -0.000 0.000 0.218 883 R C 0.691 176.992 176.300 0.002 0.000 1.072 883 R CA 1.107 57.208 56.100 0.001 0.000 0.990 883 R CB 0.100 30.400 30.300 -0.000 0.000 0.889 883 R HN 0.181 nan 8.270 nan 0.000 0.452 884 N N 0.373 119.075 118.700 0.002 0.000 2.813 884 N HA 0.195 4.934 4.740 -0.000 0.000 0.282 884 N C -2.188 173.325 175.510 0.005 0.000 1.748 884 N CA -2.083 50.969 53.050 0.003 0.000 0.860 884 N CB 1.595 40.083 38.487 0.002 0.000 1.204 884 N HN -0.025 nan 8.380 nan 0.000 0.490 885 P HA -0.037 nan 4.420 nan 0.000 0.221 885 P C 1.369 178.674 177.300 0.009 0.000 1.145 885 P CA 0.822 63.928 63.100 0.008 0.000 0.795 885 P CB 0.098 31.803 31.700 0.010 0.000 0.775 886 G N 0.929 109.734 108.800 0.008 0.000 2.448 886 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 886 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 886 G C 1.756 176.661 174.900 0.008 0.000 1.127 886 G CA 1.195 46.299 45.100 0.008 0.000 0.766 886 G HN 0.446 nan 8.290 nan 0.000 0.552 887 S N 0.649 116.353 115.700 0.007 0.000 2.400 887 S HA -0.033 4.437 4.470 -0.000 0.000 0.232 887 S C 2.175 176.781 174.600 0.010 0.000 1.025 887 S CA 0.973 59.177 58.200 0.007 0.000 0.993 887 S CB -0.371 62.832 63.200 0.005 0.000 0.808 887 S HN 0.301 nan 8.310 nan 0.000 0.478 888 L N 0.506 121.735 121.223 0.011 0.000 2.551 888 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 888 L C 2.356 179.235 176.870 0.015 0.000 1.153 888 L CA 0.778 55.626 54.840 0.014 0.000 0.851 888 L CB -0.361 41.707 42.059 0.015 0.000 0.959 888 L HN 0.305 nan 8.230 nan 0.000 0.451 889 K N 0.303 120.711 120.400 0.013 0.000 2.366 889 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 889 K C 0.576 177.183 176.600 0.012 0.000 1.044 889 K CA 0.374 56.669 56.287 0.013 0.000 0.973 889 K CB 0.161 32.668 32.500 0.011 0.000 0.767 889 K HN 0.251 nan 8.250 nan 0.000 0.475 890 I N 3.007 123.584 120.570 0.013 0.000 2.421 890 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 890 I C -0.083 176.044 176.117 0.017 0.000 1.089 890 I CA -0.189 61.120 61.300 0.014 0.000 1.354 890 I CB 0.302 38.311 38.000 0.015 0.000 1.413 890 I HN -0.059 nan 8.210 nan 0.000 0.513 891 I N 5.723 126.301 120.570 0.013 0.000 2.498 891 I HA 0.299 4.469 4.170 -0.000 0.000 0.301 891 I C 0.877 176.999 176.117 0.009 0.000 0.984 891 I CA -0.334 60.972 61.300 0.011 0.000 1.204 891 I CB 1.518 39.520 38.000 0.004 0.000 1.362 891 I HN 0.493 nan 8.210 nan 0.000 0.471 896 A N 0.757 123.585 122.820 0.014 0.000 2.444 896 A HA 0.586 4.906 4.320 -0.000 0.000 0.273 896 A C 0.409 178.010 177.584 0.028 0.000 1.136 896 A CA 0.282 52.328 52.037 0.016 0.000 0.799 896 A CB -0.310 18.698 19.000 0.013 0.000 1.081 896 A HN 0.651 nan 8.150 nan 0.000 0.509 897 R N 2.936 123.456 120.500 0.033 0.000 2.740 897 R HA 0.451 4.791 4.340 -0.000 0.000 0.282 897 R C -1.655 174.673 176.300 0.046 0.000 0.969 897 R CA -1.565 54.566 56.100 0.051 0.000 0.918 897 R CB 1.339 31.681 30.300 0.071 0.000 1.175 897 R HN 0.622 nan 8.270 nan 0.000 0.464 898 P HA -0.014 nan 4.420 nan 0.000 0.236 898 P C -0.326 177.007 177.300 0.057 0.000 1.177 898 P CA 0.545 63.677 63.100 0.053 0.000 0.773 898 P CB 0.479 32.217 31.700 0.063 0.000 0.878 899 S N -1.772 113.977 115.700 0.082 0.000 2.651 899 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 899 S C 0.645 175.287 174.600 0.071 0.000 1.148 899 S CA -0.705 57.533 58.200 0.064 0.000 0.837 899 S CB 1.452 64.700 63.200 0.081 0.000 1.138 899 S HN -0.269 nan 8.310 nan 0.000 0.478 900 N N 0.355 119.075 118.700 0.034 0.000 2.109 900 N HA 0.127 4.867 4.740 -0.000 0.000 0.188 900 N C 0.355 175.978 175.510 0.188 0.000 1.034 900 N CA 0.864 53.935 53.050 0.035 0.000 0.846 900 N CB -0.759 37.664 38.487 -0.106 0.000 1.010 900 N HN 0.672 nan 8.380 nan 0.000 0.425 901 L N 1.162 122.521 121.223 0.227 0.000 2.452 901 L HA 0.154 4.494 4.340 -0.000 0.000 0.267 901 L C 0.440 177.535 176.870 0.374 0.000 1.188 901 L CA -0.315 54.710 54.840 0.307 0.000 0.821 901 L CB 0.742 42.968 42.059 0.277 0.000 1.102 901 L HN 0.140 nan 8.230 nan 0.000 0.470 902 L N 3.011 124.439 121.223 0.343 0.000 2.295 902 L HA 0.326 4.666 4.340 -0.000 0.000 0.285 902 L C -0.459 176.506 176.870 0.159 0.000 1.035 902 L CA -0.879 54.121 54.840 0.267 0.000 0.806 902 L CB 1.489 43.699 42.059 0.251 0.000 1.214 902 L HN 0.403 nan 8.230 nan 0.000 0.426 903 L N 6.340 127.538 121.223 -0.042 0.000 2.433 903 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 903 L C -0.305 176.474 176.870 -0.151 0.000 1.120 903 L CA 0.945 55.538 54.840 -0.412 0.000 0.879 903 L CB -0.674 41.050 42.059 -0.559 0.000 1.232 903 L HN 0.844 nan 8.230 nan 0.000 0.454 904 D N 0.000 120.346 120.400 -0.091 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 904 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683