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 2z6e_1_A DATA FIRST_RESID 601 DATA SEQUENCE KSIPQPTNAL KSFNWSKLPE NKLEGTVWTE IDDTKVFKIL DLEDLERTFS DATA SEQUENCE AYQRQXXXXX XXXXXXXXXX XXXXXXXXXL KVKELSVIDG RRAQNCNILL DATA SEQUENCE SRLKLSNDEI KRAILTMDEQ EDLPKDMLEQ LLKFVPEKSD IDLLEEHKHE DATA SEQUENCE LDRMAKADRF LFEMSRINHY QQRLQSLYFK KKFAERVAEV KPKVEAIRSG DATA SEQUENCE SEEVFRSGAL KQLLEVVLAF GNYMNKGQRG NAYGFKISSL NKIADTKSSI DATA SEQUENCE DKNITLLHYL ITIVENKYPS VLNLNEELRD IPQAAKVNMT ELDKEISTLR DATA SEQUENCE SGLKAVETEL EYQKSQPPQP GDKFVSVVSQ FITVASFSFS DVEDLLAEAK DATA SEQUENCE DLFTKAVKHF GEEAGKIQPD EFFGIFDQFL QAVSEAKQEN ENMRKKKEEE DATA SEQUENCE ERRARMEAQL KE 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.609 176.600 0.015 0.000 0.988 601 K CA 0.000 56.304 56.287 0.029 0.000 0.838 601 K CB 0.000 32.510 32.500 0.017 0.000 1.064 602 S N 2.521 118.229 115.700 0.013 0.000 2.887 602 S HA 0.060 4.540 4.470 0.016 0.000 0.337 602 S C 0.391 174.954 174.600 -0.061 0.000 1.209 602 S CA 0.031 58.221 58.200 -0.017 0.000 1.186 602 S CB -0.829 62.369 63.200 -0.004 0.000 0.925 602 S HN 0.201 nan 8.310 nan 0.000 0.522 603 I N 5.353 125.869 120.570 -0.088 0.000 2.276 603 I HA 0.259 4.439 4.170 0.016 0.000 0.290 603 I C -1.915 174.059 176.117 -0.237 0.000 1.109 603 I CA -2.009 59.205 61.300 -0.144 0.000 1.229 603 I CB 0.185 38.143 38.000 -0.071 0.000 1.452 603 I HN 0.441 nan 8.210 nan 0.000 0.497 604 P HA 0.186 nan 4.420 nan 0.000 0.280 604 P C -0.843 176.266 177.300 -0.318 0.000 1.300 604 P CA -0.262 62.597 63.100 -0.402 0.000 0.785 604 P CB 0.984 32.328 31.700 -0.595 0.000 0.874 605 Q N 3.443 123.145 119.800 -0.162 0.000 2.245 605 Q HA 0.410 4.759 4.340 0.016 0.000 0.256 605 Q C -2.100 173.870 176.000 -0.051 0.000 0.942 605 Q CA -1.769 53.981 55.803 -0.089 0.000 0.896 605 Q CB 0.946 29.651 28.738 -0.055 0.000 1.272 605 Q HN 0.405 nan 8.270 nan 0.000 0.442 606 P HA -0.031 nan 4.420 nan 0.000 0.265 606 P C 0.838 178.144 177.300 0.010 0.000 1.193 606 P CA 0.240 63.347 63.100 0.012 0.000 0.765 606 P CB 0.601 32.325 31.700 0.040 0.000 0.823 607 T N -0.965 113.596 114.554 0.011 0.000 2.904 607 T HA -0.034 4.326 4.350 0.016 0.000 0.267 607 T C 0.703 175.414 174.700 0.018 0.000 1.059 607 T CA 0.800 62.903 62.100 0.005 0.000 1.137 607 T CB -0.282 68.586 68.868 0.000 0.000 0.879 607 T HN 0.295 nan 8.240 nan 0.000 0.467 608 N N 0.831 119.556 118.700 0.042 0.000 2.381 608 N HA 0.636 5.385 4.740 0.016 0.000 0.294 608 N C -0.822 174.764 175.510 0.127 0.000 1.216 608 N CA -0.470 52.625 53.050 0.075 0.000 0.803 608 N CB 1.859 40.382 38.487 0.060 0.000 1.372 608 N HN 0.416 nan 8.380 nan 0.000 0.500 609 A N 0.717 123.669 122.820 0.220 0.000 2.445 609 A HA 0.553 4.882 4.320 0.016 0.000 0.242 609 A C -0.022 177.690 177.584 0.214 0.000 1.075 609 A CA 0.118 52.309 52.037 0.257 0.000 0.777 609 A CB -0.037 19.231 19.000 0.447 0.000 1.013 609 A HN 0.583 nan 8.150 nan 0.000 0.493 610 L N 0.519 121.837 121.223 0.158 0.000 2.322 610 L HA 0.495 4.845 4.340 0.016 0.000 0.252 610 L C -0.098 176.833 176.870 0.101 0.000 1.055 610 L CA -1.441 53.481 54.840 0.137 0.000 0.849 610 L CB 1.043 43.172 42.059 0.118 0.000 1.446 610 L HN 0.478 nan 8.230 nan 0.000 0.416 611 K N 1.056 121.526 120.400 0.117 0.000 2.295 611 K HA 0.261 4.590 4.320 0.016 0.000 0.270 611 K C -0.034 176.581 176.600 0.025 0.000 1.011 611 K CA -0.092 56.244 56.287 0.081 0.000 0.953 611 K CB 1.208 33.803 32.500 0.157 0.000 0.956 611 K HN 0.766 nan 8.250 nan 0.000 0.477 612 S N 0.775 116.480 115.700 0.008 0.000 2.669 612 S HA 0.286 4.766 4.470 0.016 0.000 0.270 612 S C 0.747 175.339 174.600 -0.014 0.000 1.225 612 S CA -0.601 57.583 58.200 -0.026 0.000 0.991 612 S CB 0.547 63.732 63.200 -0.024 0.000 0.987 612 S HN 0.576 nan 8.310 nan 0.000 0.552 613 F N 1.536 121.303 119.950 -0.305 0.000 2.343 613 F HA 0.290 4.826 4.527 0.016 0.000 0.286 613 F C 0.894 176.550 175.800 -0.240 0.000 1.057 613 F CA 0.603 58.397 58.000 -0.344 0.000 1.365 613 F CB -1.113 37.545 39.000 -0.569 0.000 1.114 613 F HN 0.781 nan 8.300 nan 0.000 0.545 614 N N 0.094 118.515 118.700 -0.465 0.000 2.924 614 N HA -0.169 4.580 4.740 0.016 0.000 0.246 614 N C -0.665 174.562 175.510 -0.472 0.000 1.120 614 N CA 0.715 53.549 53.050 -0.360 0.000 0.691 614 N CB -1.719 36.661 38.487 -0.178 0.000 1.036 614 N HN 0.446 nan 8.380 nan 0.000 0.557 615 W N -0.386 120.422 121.300 -0.820 0.000 1.870 615 W HA 0.762 5.431 4.660 0.015 0.000 0.428 615 W C -0.079 176.256 176.519 -0.307 0.000 1.853 615 W CA -1.203 55.729 57.345 -0.689 0.000 2.054 615 W CB -0.534 28.583 29.460 -0.572 0.000 1.431 615 W HN 0.055 nan 8.180 nan 0.000 0.739 616 S N 0.993 116.691 115.700 -0.004 0.000 2.542 616 S HA 0.248 4.728 4.470 0.016 0.000 0.245 616 S C -0.199 174.198 174.600 -0.339 0.000 1.325 616 S CA -0.812 57.315 58.200 -0.122 0.000 1.176 616 S CB 0.145 63.306 63.200 -0.065 0.000 1.045 616 S HN 0.269 nan 8.310 nan 0.000 0.481 617 K N 1.478 121.539 120.400 -0.564 0.000 2.494 617 K HA 0.071 4.401 4.320 0.016 0.000 0.273 617 K C -0.593 175.762 176.600 -0.409 0.000 0.970 617 K CA -0.025 55.846 56.287 -0.693 0.000 0.963 617 K CB 0.249 32.397 32.500 -0.586 0.000 0.913 617 K HN 0.257 nan 8.250 nan 0.000 0.502 618 L N 4.407 125.374 121.223 -0.426 0.000 2.313 618 L HA 0.337 4.687 4.340 0.016 0.000 0.283 618 L C -2.264 174.466 176.870 -0.234 0.000 1.013 618 L CA -2.101 52.574 54.840 -0.275 0.000 0.816 618 L CB 1.143 43.044 42.059 -0.264 0.000 1.236 618 L HN 0.449 nan 8.230 nan 0.000 0.419 619 P HA 0.055 nan 4.420 nan 0.000 0.265 619 P C 0.539 177.779 177.300 -0.101 0.000 1.187 619 P CA -0.116 62.915 63.100 -0.116 0.000 0.766 619 P CB 0.633 32.287 31.700 -0.078 0.000 0.820 620 E N 2.224 122.371 120.200 -0.088 0.000 2.070 620 E HA -0.242 4.118 4.350 0.016 0.000 0.197 620 E C 1.547 178.127 176.600 -0.034 0.000 1.004 620 E CA 1.523 57.886 56.400 -0.063 0.000 0.805 620 E CB -0.310 29.361 29.700 -0.048 0.000 0.744 620 E HN 0.571 nan 8.360 nan 0.000 0.451 621 N N 1.393 120.076 118.700 -0.029 0.000 2.043 621 N HA -0.200 4.550 4.740 0.016 0.000 0.193 621 N C 1.237 176.744 175.510 -0.006 0.000 1.037 621 N CA 1.097 54.139 53.050 -0.014 0.000 0.851 621 N CB -0.631 37.847 38.487 -0.015 0.000 1.027 621 N HN 0.133 nan 8.380 nan 0.000 0.422 622 K N 0.099 120.491 120.400 -0.012 0.000 2.665 622 K HA 0.062 4.391 4.320 0.016 0.000 0.196 622 K C 0.750 177.365 176.600 0.025 0.000 1.021 622 K CA 0.019 56.307 56.287 0.001 0.000 1.066 622 K CB 0.056 32.550 32.500 -0.010 0.000 0.849 622 K HN 0.076 nan 8.250 nan 0.000 0.500 623 L N 0.533 121.773 121.223 0.028 0.000 2.616 623 L HA 0.100 4.449 4.340 0.016 0.000 0.229 623 L C 0.459 177.382 176.870 0.088 0.000 1.110 623 L CA 0.545 55.431 54.840 0.077 0.000 0.884 623 L CB 0.234 42.322 42.059 0.048 0.000 1.115 623 L HN 0.025 nan 8.230 nan 0.000 0.481 624 E N 0.214 120.445 120.200 0.051 0.000 2.392 624 E HA 0.274 4.634 4.350 0.016 0.000 0.264 624 E C 0.892 177.517 176.600 0.041 0.000 1.024 624 E CA 0.718 57.145 56.400 0.043 0.000 0.903 624 E CB 0.514 30.230 29.700 0.026 0.000 0.963 624 E HN 0.284 nan 8.360 nan 0.000 0.432 625 G N 2.937 111.758 108.800 0.034 0.000 2.249 625 G HA2 -0.262 3.707 3.960 0.016 0.000 0.273 625 G HA3 -0.262 3.707 3.960 0.016 0.000 0.273 625 G C 0.384 175.293 174.900 0.016 0.000 1.036 625 G CA 0.982 46.093 45.100 0.019 0.000 0.824 625 G HN 0.642 nan 8.290 nan 0.000 0.504 626 T N -4.552 110.019 114.554 0.028 0.000 2.910 626 T HA 0.686 5.045 4.350 0.016 0.000 0.287 626 T C 1.577 176.229 174.700 -0.080 0.000 1.050 626 T CA 0.150 62.251 62.100 0.002 0.000 1.011 626 T CB 1.643 70.572 68.868 0.102 0.000 1.195 626 T HN 0.979 nan 8.240 nan 0.000 0.540 627 V N -2.138 117.631 119.914 -0.243 0.000 2.469 627 V HA -0.112 4.017 4.120 0.016 0.000 0.251 627 V C 2.116 177.984 176.094 -0.377 0.000 1.064 627 V CA 1.286 63.367 62.300 -0.365 0.000 1.066 627 V CB -1.692 29.793 31.823 -0.564 0.000 0.667 627 V HN 0.923 nan 8.190 nan 0.000 0.461 628 W N 0.927 122.222 121.300 -0.008 0.000 2.359 628 W HA -0.153 4.516 4.660 0.015 0.000 0.275 628 W C 2.621 179.136 176.519 -0.005 0.000 1.217 628 W CA 1.427 58.767 57.345 -0.009 0.000 1.196 628 W CB -0.978 28.470 29.460 -0.019 0.000 1.129 628 W HN 0.122 nan 8.180 nan 0.000 0.566 629 T N 0.443 115.077 114.554 0.133 0.000 2.881 629 T HA -0.181 4.179 4.350 0.016 0.000 0.270 629 T C 0.902 175.635 174.700 0.054 0.000 1.068 629 T CA 1.495 63.646 62.100 0.086 0.000 1.131 629 T CB -0.214 68.681 68.868 0.045 0.000 0.871 629 T HN 0.349 nan 8.240 nan 0.000 0.479 630 E N 0.010 120.220 120.200 0.016 0.000 2.499 630 E HA 0.309 4.668 4.350 0.016 0.000 0.199 630 E C -0.304 176.304 176.600 0.012 0.000 1.016 630 E CA -0.094 56.306 56.400 0.001 0.000 0.933 630 E CB 0.483 30.161 29.700 -0.037 0.000 1.050 630 E HN 0.430 nan 8.360 nan 0.000 0.462 631 I N 1.229 121.842 120.570 0.071 0.000 2.436 631 I HA 0.283 4.463 4.170 0.016 0.000 0.289 631 I C -1.001 175.216 176.117 0.166 0.000 1.010 631 I CA -0.939 60.432 61.300 0.118 0.000 1.098 631 I CB 1.827 39.941 38.000 0.189 0.000 1.266 631 I HN -0.144 nan 8.210 nan 0.000 0.434 632 D N 4.655 125.127 120.400 0.120 0.000 2.476 632 D HA 0.114 4.764 4.640 0.016 0.000 0.251 632 D C 0.639 176.997 176.300 0.096 0.000 1.291 632 D CA -0.438 53.630 54.000 0.113 0.000 0.939 632 D CB 1.064 41.916 40.800 0.087 0.000 1.221 632 D HN 0.562 nan 8.370 nan 0.000 0.567 633 D N 1.776 122.240 120.400 0.106 0.000 2.384 633 D HA -0.159 4.490 4.640 0.016 0.000 0.222 633 D C 1.043 177.380 176.300 0.061 0.000 0.976 633 D CA 0.653 54.673 54.000 0.033 0.000 0.915 633 D CB -0.025 40.792 40.800 0.030 0.000 0.896 633 D HN 0.327 nan 8.370 nan 0.000 0.523 634 T N 1.083 115.734 114.554 0.162 0.000 2.746 634 T HA -0.140 4.220 4.350 0.016 0.000 0.267 634 T C 1.789 176.582 174.700 0.155 0.000 1.039 634 T CA 1.413 63.649 62.100 0.227 0.000 1.142 634 T CB -0.079 68.881 68.868 0.153 0.000 0.866 634 T HN 0.327 nan 8.240 nan 0.000 0.444 635 K N 0.616 121.066 120.400 0.083 0.000 2.218 635 K HA -0.064 4.266 4.320 0.016 0.000 0.205 635 K C 2.183 178.797 176.600 0.024 0.000 1.046 635 K CA 0.894 57.212 56.287 0.051 0.000 0.933 635 K CB -0.333 32.186 32.500 0.032 0.000 0.728 635 K HN 0.211 nan 8.250 nan 0.000 0.454 636 V N 0.538 120.431 119.914 -0.036 0.000 2.346 636 V HA -0.152 3.977 4.120 0.016 0.000 0.244 636 V C 1.805 177.841 176.094 -0.096 0.000 1.037 636 V CA 1.428 63.653 62.300 -0.125 0.000 1.029 636 V CB -0.459 31.197 31.823 -0.279 0.000 0.663 636 V HN 0.190 nan 8.190 nan 0.000 0.454 637 F N 0.528 120.492 119.950 0.023 0.000 2.307 637 F HA -0.155 4.382 4.527 0.016 0.000 0.301 637 F C 2.246 178.056 175.800 0.016 0.000 1.076 637 F CA 1.206 59.217 58.000 0.018 0.000 1.383 637 F CB -0.262 38.751 39.000 0.020 0.000 1.055 637 F HN 0.103 nan 8.300 nan 0.000 0.526 638 K N 0.397 120.906 120.400 0.181 0.000 2.439 638 K HA -0.023 4.307 4.320 0.016 0.000 0.197 638 K C 1.403 178.048 176.600 0.076 0.000 1.041 638 K CA 1.001 57.355 56.287 0.111 0.000 0.970 638 K CB -0.034 32.515 32.500 0.081 0.000 0.773 638 K HN 0.471 nan 8.250 nan 0.000 0.479 639 I N -3.064 117.544 120.570 0.064 0.000 4.439 639 I HA 0.161 4.341 4.170 0.016 0.000 0.331 639 I C -0.059 176.081 176.117 0.039 0.000 1.345 639 I CA -0.595 60.729 61.300 0.040 0.000 1.193 639 I CB 0.236 38.248 38.000 0.019 0.000 1.221 639 I HN -0.163 nan 8.210 nan 0.000 0.429 640 L N 2.988 124.244 121.223 0.055 0.000 2.410 640 L HA 0.204 4.554 4.340 0.016 0.000 0.273 640 L C 0.485 177.401 176.870 0.077 0.000 1.152 640 L CA 0.622 55.494 54.840 0.054 0.000 0.855 640 L CB 0.265 42.358 42.059 0.057 0.000 1.129 640 L HN 0.098 nan 8.230 nan 0.000 0.463 641 D N 4.537 124.972 120.400 0.057 0.000 2.801 641 D HA 0.013 4.663 4.640 0.016 0.000 0.232 641 D C 1.455 177.797 176.300 0.070 0.000 1.128 641 D CA 0.092 54.126 54.000 0.056 0.000 1.003 641 D CB 0.054 40.879 40.800 0.041 0.000 1.110 641 D HN 0.553 nan 8.370 nan 0.000 0.477 642 L N 0.498 121.777 121.223 0.093 0.000 2.085 642 L HA -0.257 4.093 4.340 0.016 0.000 0.218 642 L C 2.299 179.215 176.870 0.077 0.000 1.080 642 L CA 1.444 56.346 54.840 0.102 0.000 0.776 642 L CB -0.390 41.732 42.059 0.106 0.000 0.891 642 L HN 0.371 nan 8.230 nan 0.000 0.437 643 E N 0.053 120.287 120.200 0.057 0.000 2.058 643 E HA -0.292 4.068 4.350 0.016 0.000 0.194 643 E C 1.948 178.576 176.600 0.048 0.000 0.997 643 E CA 1.579 58.005 56.400 0.044 0.000 0.801 643 E CB -0.029 29.689 29.700 0.030 0.000 0.746 643 E HN 0.471 nan 8.360 nan 0.000 0.450 644 D N 0.590 121.020 120.400 0.049 0.000 2.084 644 D HA -0.205 4.445 4.640 0.016 0.000 0.194 644 D C 2.303 178.649 176.300 0.075 0.000 0.990 644 D CA 1.103 55.131 54.000 0.047 0.000 0.826 644 D CB -0.288 40.538 40.800 0.043 0.000 0.971 644 D HN 0.288 nan 8.370 nan 0.000 0.453 645 L N 0.907 122.196 121.223 0.109 0.000 1.990 645 L HA -0.226 4.123 4.340 0.016 0.000 0.213 645 L C 2.502 179.498 176.870 0.209 0.000 1.072 645 L CA 1.832 56.785 54.840 0.187 0.000 0.755 645 L CB -0.353 41.792 42.059 0.143 0.000 0.889 645 L HN 0.066 nan 8.230 nan 0.000 0.432 646 E N -0.356 119.925 120.200 0.136 0.000 2.049 646 E HA -0.349 4.011 4.350 0.016 0.000 0.198 646 E C 2.244 178.903 176.600 0.098 0.000 1.007 646 E CA 1.808 58.282 56.400 0.122 0.000 0.809 646 E CB -0.394 29.355 29.700 0.083 0.000 0.749 646 E HN 0.508 nan 8.360 nan 0.000 0.450 647 R N 0.680 121.213 120.500 0.054 0.000 2.103 647 R HA -0.147 4.203 4.340 0.016 0.000 0.242 647 R C 2.161 178.438 176.300 -0.039 0.000 1.142 647 R CA 2.010 58.117 56.100 0.013 0.000 0.960 647 R CB -0.279 30.021 30.300 -0.000 0.000 0.858 647 R HN 0.081 nan 8.270 nan 0.000 0.439 648 T N -0.330 114.181 114.554 -0.071 0.000 2.915 648 T HA -0.053 4.306 4.350 0.016 0.000 0.269 648 T C 0.219 174.562 174.700 -0.595 0.000 1.071 648 T CA 1.042 62.953 62.100 -0.314 0.000 1.132 648 T CB -0.015 68.651 68.868 -0.338 0.000 0.878 648 T HN 0.176 nan 8.240 nan 0.000 0.479 649 F N 1.303 121.257 119.950 0.006 0.000 2.679 649 F HA 0.450 4.986 4.527 0.016 0.000 0.354 649 F C 0.548 176.361 175.800 0.023 0.000 1.423 649 F CA -0.783 57.220 58.000 0.005 0.000 1.141 649 F CB 0.540 39.534 39.000 -0.010 0.000 1.168 649 F HN -0.098 nan 8.300 nan 0.000 0.530 650 S N 0.406 116.175 115.700 0.115 0.000 2.580 650 S HA 0.517 4.997 4.470 0.016 0.000 0.274 650 S C 1.444 176.118 174.600 0.123 0.000 1.329 650 S CA 0.214 58.498 58.200 0.140 0.000 1.036 650 S CB 1.200 64.476 63.200 0.128 0.000 0.919 650 S HN 0.526 nan 8.310 nan 0.000 0.515 651 A N 4.501 127.406 122.820 0.142 0.000 1.933 651 A HA 0.057 4.386 4.320 0.016 0.000 0.218 651 A C 0.173 177.630 177.584 -0.212 0.000 1.175 651 A CA 1.141 53.150 52.037 -0.047 0.000 0.628 651 A CB -0.583 18.357 19.000 -0.101 0.000 0.814 651 A HN 0.820 nan 8.150 nan 0.000 0.444 652 Y N 0.082 120.368 120.300 -0.023 0.000 2.365 652 Y HA 0.510 5.070 4.550 0.016 0.000 0.340 652 Y C 0.480 176.362 175.900 -0.030 0.000 1.016 652 Y CA -0.156 57.922 58.100 -0.036 0.000 1.196 652 Y CB 0.585 39.032 38.460 -0.022 0.000 1.167 652 Y HN 0.417 nan 8.280 nan 0.000 0.509 653 Q N 3.243 123.070 119.800 0.045 0.000 2.421 653 Q HA 0.500 4.849 4.340 0.016 0.000 0.280 653 Q C -0.854 175.152 176.000 0.009 0.000 1.085 653 Q CA -1.062 54.750 55.803 0.015 0.000 0.807 653 Q CB 1.859 30.584 28.738 -0.021 0.000 1.405 653 Q HN 0.752 nan 8.270 nan 0.000 0.419 654 R N 1.498 122.000 120.500 0.003 0.000 2.738 654 R HA 0.343 4.692 4.340 0.016 0.000 0.275 654 R C -0.402 175.891 176.300 -0.012 0.000 1.121 654 R CA 0.057 56.157 56.100 -0.001 0.000 1.207 654 R CB 0.554 30.851 30.300 -0.006 0.000 1.141 654 R HN 0.779 nan 8.270 nan 0.000 0.571 681 K N 0.720 121.120 120.400 -0.001 0.000 2.999 681 K HA 0.549 4.878 4.320 0.016 0.000 0.295 681 K C -1.421 175.183 176.600 0.006 0.000 1.082 681 K CA -1.009 55.279 56.287 0.001 0.000 0.816 681 K CB 0.730 33.230 32.500 0.000 0.000 1.492 681 K HN 0.296 nan 8.250 nan 0.000 0.362 682 V N 1.323 121.243 119.914 0.009 0.000 3.367 682 V HA -0.029 4.100 4.120 0.016 0.000 0.304 682 V C 0.530 176.640 176.094 0.027 0.000 1.131 682 V CA 0.277 62.588 62.300 0.019 0.000 1.233 682 V CB -0.007 31.828 31.823 0.020 0.000 1.021 682 V HN 0.630 nan 8.190 nan 0.000 0.497 683 K N 0.875 121.307 120.400 0.054 0.000 2.416 683 K HA 0.590 4.919 4.320 0.016 0.000 0.244 683 K C -0.446 176.185 176.600 0.051 0.000 1.044 683 K CA -0.754 55.571 56.287 0.063 0.000 0.972 683 K CB 1.138 33.705 32.500 0.112 0.000 1.286 683 K HN 0.731 nan 8.250 nan 0.000 0.500 684 E N 0.859 121.066 120.200 0.011 0.000 2.244 684 E HA 0.294 4.653 4.350 0.016 0.000 0.266 684 E C -1.680 174.807 176.600 -0.190 0.000 0.914 684 E CA -0.906 55.453 56.400 -0.067 0.000 0.794 684 E CB 1.444 31.105 29.700 -0.064 0.000 1.210 684 E HN 0.237 nan 8.360 nan 0.000 0.414 685 L N 3.118 124.150 121.223 -0.318 0.000 2.276 685 L HA 0.445 4.795 4.340 0.016 0.000 0.286 685 L C -1.358 175.286 176.870 -0.376 0.000 1.024 685 L CA -0.074 54.424 54.840 -0.570 0.000 0.826 685 L CB 1.183 42.784 42.059 -0.764 0.000 1.211 685 L HN 0.426 nan 8.230 nan 0.000 0.422 686 S N 3.282 118.800 115.700 -0.303 0.000 2.779 686 S HA 0.525 5.004 4.470 0.016 0.000 0.293 686 S C 0.155 174.675 174.600 -0.133 0.000 1.150 686 S CA -0.613 57.479 58.200 -0.179 0.000 1.057 686 S CB 1.394 64.529 63.200 -0.107 0.000 1.021 686 S HN 0.349 nan 8.310 nan 0.000 0.485 687 V N 2.518 122.366 119.914 -0.110 0.000 2.581 687 V HA 0.212 4.341 4.120 0.016 0.000 0.240 687 V C 1.037 177.122 176.094 -0.016 0.000 1.054 687 V CA 0.310 62.584 62.300 -0.044 0.000 1.076 687 V CB -0.458 31.359 31.823 -0.011 0.000 0.748 687 V HN 0.809 nan 8.190 nan 0.000 0.474 688 I N 2.626 123.185 120.570 -0.018 0.000 2.948 688 I HA -0.098 4.082 4.170 0.016 0.000 0.303 688 I C 0.693 176.805 176.117 -0.009 0.000 1.224 688 I CA 0.009 61.303 61.300 -0.010 0.000 1.442 688 I CB -0.116 37.878 38.000 -0.009 0.000 1.328 688 I HN 0.488 nan 8.210 nan 0.000 0.578 689 D N 5.318 125.715 120.400 -0.006 0.000 2.423 689 D HA -0.004 4.646 4.640 0.016 0.000 0.238 689 D C 1.222 177.520 176.300 -0.003 0.000 1.142 689 D CA 0.239 54.242 54.000 0.005 0.000 0.884 689 D CB 0.591 41.393 40.800 0.003 0.000 1.199 689 D HN 0.693 nan 8.370 nan 0.000 0.438 690 G N 1.883 110.690 108.800 0.011 0.000 2.503 690 G HA2 -0.390 3.580 3.960 0.016 0.000 0.221 690 G HA3 -0.390 3.580 3.960 0.016 0.000 0.221 690 G C 1.535 176.423 174.900 -0.020 0.000 1.131 690 G CA 1.222 46.322 45.100 -0.000 0.000 0.756 690 G HN 0.679 nan 8.290 nan 0.000 0.572 691 R N 0.244 120.734 120.500 -0.017 0.000 2.061 691 R HA 0.019 4.368 4.340 0.016 0.000 0.230 691 R C 2.739 178.991 176.300 -0.080 0.000 1.140 691 R CA 1.272 57.351 56.100 -0.035 0.000 0.940 691 R CB -0.369 29.922 30.300 -0.016 0.000 0.839 691 R HN 0.286 nan 8.270 nan 0.000 0.429 692 R N 0.154 120.607 120.500 -0.078 0.000 2.127 692 R HA -0.122 4.228 4.340 0.016 0.000 0.238 692 R C 2.361 178.565 176.300 -0.161 0.000 1.134 692 R CA 1.421 57.441 56.100 -0.133 0.000 0.975 692 R CB -0.420 29.838 30.300 -0.069 0.000 0.865 692 R HN 0.370 nan 8.270 nan 0.000 0.447 693 A N 0.882 123.646 122.820 -0.094 0.000 1.873 693 A HA -0.233 4.096 4.320 0.016 0.000 0.215 693 A C 2.115 179.639 177.584 -0.101 0.000 1.186 693 A CA 1.243 53.233 52.037 -0.077 0.000 0.616 693 A CB -0.476 18.496 19.000 -0.046 0.000 0.823 693 A HN 0.350 nan 8.150 nan 0.000 0.442 694 Q N -0.342 119.399 119.800 -0.099 0.000 2.002 694 Q HA -0.272 4.078 4.340 0.016 0.000 0.204 694 Q C 2.025 177.937 176.000 -0.145 0.000 0.988 694 Q CA 2.086 57.832 55.803 -0.094 0.000 0.843 694 Q CB -0.265 28.431 28.738 -0.069 0.000 0.908 694 Q HN 0.708 nan 8.270 nan 0.000 0.420 695 N N -0.459 118.106 118.700 -0.225 0.000 2.069 695 N HA -0.231 4.519 4.740 0.016 0.000 0.196 695 N C 1.749 177.010 175.510 -0.414 0.000 1.024 695 N CA 1.856 54.678 53.050 -0.380 0.000 0.869 695 N CB -0.416 37.625 38.487 -0.744 0.000 1.035 695 N HN 0.285 nan 8.380 nan 0.000 0.434 696 C N 0.225 119.297 119.300 -0.380 0.000 2.453 696 C HA -0.012 4.457 4.460 0.016 0.000 0.277 696 C C 2.394 177.305 174.990 -0.131 0.000 1.262 696 C CA 0.299 59.195 59.018 -0.202 0.000 1.718 696 C CB -1.282 26.419 27.740 -0.065 0.000 2.031 696 C HN 0.518 nan 8.230 nan 0.000 0.480 697 N N 1.183 119.816 118.700 -0.112 0.000 2.036 697 N HA -0.120 4.629 4.740 0.016 0.000 0.195 697 N C 1.560 177.023 175.510 -0.078 0.000 1.037 697 N CA 1.505 54.502 53.050 -0.087 0.000 0.855 697 N CB -0.639 37.808 38.487 -0.067 0.000 1.033 697 N HN 0.487 nan 8.380 nan 0.000 0.423 698 I N 0.767 121.296 120.570 -0.068 0.000 2.087 698 I HA -0.312 3.868 4.170 0.016 0.000 0.240 698 I C 2.374 178.478 176.117 -0.022 0.000 1.054 698 I CA 1.086 62.365 61.300 -0.036 0.000 1.311 698 I CB -0.342 37.645 38.000 -0.021 0.000 1.024 698 I HN 0.116 nan 8.210 nan 0.000 0.402 699 L N 0.901 122.122 121.223 -0.003 0.000 1.989 699 L HA -0.227 4.123 4.340 0.016 0.000 0.211 699 L C 2.322 179.155 176.870 -0.061 0.000 1.071 699 L CA 1.904 56.760 54.840 0.027 0.000 0.749 699 L CB -0.655 41.487 42.059 0.139 0.000 0.890 699 L HN 0.151 nan 8.230 nan 0.000 0.431 700 L N -0.358 120.779 121.223 -0.144 0.000 2.127 700 L HA -0.217 4.132 4.340 0.016 0.000 0.211 700 L C 2.790 179.592 176.870 -0.113 0.000 1.089 700 L CA 1.483 56.202 54.840 -0.203 0.000 0.757 700 L CB -0.933 40.960 42.059 -0.277 0.000 0.899 700 L HN 0.633 nan 8.230 nan 0.000 0.434 701 S N 0.230 115.884 115.700 -0.076 0.000 2.356 701 S HA -0.215 4.265 4.470 0.016 0.000 0.223 701 S C 2.116 176.696 174.600 -0.035 0.000 1.032 701 S CA 0.990 59.162 58.200 -0.048 0.000 1.005 701 S CB -0.242 62.937 63.200 -0.035 0.000 0.867 701 S HN 0.382 nan 8.310 nan 0.000 0.449 702 R N 0.169 120.653 120.500 -0.027 0.000 2.115 702 R HA 0.159 4.508 4.340 0.016 0.000 0.226 702 R C 2.406 178.696 176.300 -0.017 0.000 1.100 702 R CA 0.933 57.025 56.100 -0.014 0.000 0.980 702 R CB -0.464 29.836 30.300 -0.001 0.000 0.875 702 R HN 0.401 nan 8.270 nan 0.000 0.445 703 L N 1.653 122.856 121.223 -0.033 0.000 2.044 703 L HA -0.083 4.266 4.340 0.016 0.000 0.205 703 L C -0.057 176.796 176.870 -0.028 0.000 1.075 703 L CA 1.627 56.447 54.840 -0.033 0.000 0.747 703 L CB -0.319 41.701 42.059 -0.065 0.000 0.903 703 L HN 0.201 nan 8.230 nan 0.000 0.435 704 K N 0.963 121.339 120.400 -0.040 0.000 3.974 704 K HA -0.181 4.149 4.320 0.016 0.000 0.280 704 K C -0.886 175.704 176.600 -0.017 0.000 0.949 704 K CA 0.272 56.543 56.287 -0.027 0.000 0.817 704 K CB -1.544 30.947 32.500 -0.016 0.000 1.535 704 K HN 0.316 nan 8.250 nan 0.000 0.444 705 L N 0.585 121.795 121.223 -0.023 0.000 2.482 705 L HA 0.269 4.618 4.340 0.016 0.000 0.263 705 L C 0.518 177.390 176.870 0.003 0.000 0.957 705 L CA -0.933 53.907 54.840 -0.001 0.000 0.836 705 L CB 2.198 44.265 42.059 0.013 0.000 1.324 705 L HN 0.399 nan 8.230 nan 0.000 0.406 706 S N 0.530 116.242 115.700 0.021 0.000 2.585 706 S HA 0.162 4.641 4.470 0.016 0.000 0.273 706 S C 0.805 175.444 174.600 0.065 0.000 1.339 706 S CA -0.620 57.600 58.200 0.033 0.000 1.028 706 S CB 0.849 64.069 63.200 0.033 0.000 0.906 706 S HN 0.659 nan 8.310 nan 0.000 0.528 707 N N 2.102 120.858 118.700 0.093 0.000 2.272 707 N HA -0.148 4.601 4.740 0.016 0.000 0.185 707 N C 0.882 176.455 175.510 0.105 0.000 1.014 707 N CA 1.799 54.940 53.050 0.150 0.000 0.870 707 N CB -0.665 37.923 38.487 0.169 0.000 0.975 707 N HN 0.758 nan 8.380 nan 0.000 0.433 708 D N 0.900 121.345 120.400 0.074 0.000 2.144 708 D HA -0.083 4.566 4.640 0.016 0.000 0.200 708 D C 1.796 178.131 176.300 0.058 0.000 0.978 708 D CA 0.866 54.900 54.000 0.057 0.000 0.833 708 D CB -0.003 40.824 40.800 0.046 0.000 0.961 708 D HN 0.411 nan 8.370 nan 0.000 0.470 709 E N 0.400 120.635 120.200 0.059 0.000 2.028 709 E HA -0.127 4.232 4.350 0.016 0.000 0.191 709 E C 2.252 178.895 176.600 0.073 0.000 0.988 709 E CA 0.671 57.104 56.400 0.056 0.000 0.799 709 E CB -0.060 29.667 29.700 0.045 0.000 0.755 709 E HN 0.338 nan 8.360 nan 0.000 0.447 710 I N 1.389 122.018 120.570 0.097 0.000 2.127 710 I HA -0.296 3.884 4.170 0.016 0.000 0.241 710 I C 2.702 178.898 176.117 0.131 0.000 1.075 710 I CA 1.057 62.437 61.300 0.133 0.000 1.334 710 I CB -0.506 37.620 38.000 0.209 0.000 1.040 710 I HN 0.062 nan 8.210 nan 0.000 0.405 711 K N 1.522 121.989 120.400 0.112 0.000 2.032 711 K HA -0.291 4.039 4.320 0.016 0.000 0.218 711 K C 2.331 178.981 176.600 0.084 0.000 1.054 711 K CA 2.070 58.407 56.287 0.083 0.000 0.941 711 K CB -0.352 32.175 32.500 0.045 0.000 0.720 711 K HN 0.195 nan 8.250 nan 0.000 0.449 712 R N -0.155 120.387 120.500 0.070 0.000 2.091 712 R HA -0.150 4.200 4.340 0.016 0.000 0.238 712 R C 2.297 178.637 176.300 0.068 0.000 1.136 712 R CA 1.453 57.590 56.100 0.061 0.000 0.959 712 R CB -0.272 30.058 30.300 0.050 0.000 0.856 712 R HN 0.353 nan 8.270 nan 0.000 0.437 713 A N 1.614 124.479 122.820 0.074 0.000 1.845 713 A HA -0.180 4.149 4.320 0.016 0.000 0.215 713 A C 2.137 179.771 177.584 0.083 0.000 1.195 713 A CA 1.672 53.751 52.037 0.071 0.000 0.616 713 A CB -0.806 18.238 19.000 0.073 0.000 0.832 713 A HN 0.595 nan 8.150 nan 0.000 0.443 714 I N -2.317 118.319 120.570 0.111 0.000 3.083 714 I HA -0.065 4.114 4.170 0.016 0.000 0.273 714 I C 1.545 177.743 176.117 0.135 0.000 1.297 714 I CA 1.101 62.476 61.300 0.125 0.000 1.452 714 I CB -0.106 37.995 38.000 0.168 0.000 1.078 714 I HN 0.256 nan 8.210 nan 0.000 0.484 715 L N 0.974 122.266 121.223 0.115 0.000 2.375 715 L HA 0.034 4.383 4.340 0.016 0.000 0.215 715 L C 1.894 178.829 176.870 0.107 0.000 1.108 715 L CA 1.231 56.139 54.840 0.113 0.000 0.830 715 L CB -0.148 41.961 42.059 0.083 0.000 0.959 715 L HN 0.463 nan 8.230 nan 0.000 0.457 716 T N -4.316 110.287 114.554 0.081 0.000 3.174 716 T HA 0.185 4.544 4.350 0.016 0.000 0.269 716 T C 0.769 175.490 174.700 0.035 0.000 1.017 716 T CA -0.414 61.720 62.100 0.057 0.000 0.899 716 T CB 0.366 69.260 68.868 0.042 0.000 1.077 716 T HN 0.070 nan 8.240 nan 0.000 0.552 717 M N 1.981 121.608 119.600 0.045 0.000 2.302 717 M HA -0.169 4.320 4.480 0.016 0.000 0.200 717 M C 0.103 176.399 176.300 -0.008 0.000 0.366 717 M CA 0.882 56.181 55.300 -0.002 0.000 0.440 717 M CB -2.452 30.101 32.600 -0.079 0.000 1.475 717 M HN 0.669 nan 8.290 nan 0.000 0.905 718 D N 0.604 121.016 120.400 0.020 0.000 2.737 718 D HA -0.179 4.471 4.640 0.016 0.000 0.238 718 D C 0.922 177.228 176.300 0.010 0.000 1.157 718 D CA 1.284 55.295 54.000 0.019 0.000 0.694 718 D CB -0.339 40.471 40.800 0.016 0.000 1.021 718 D HN 0.781 nan 8.370 nan 0.000 0.420 719 E N -0.106 120.102 120.200 0.014 0.000 2.070 719 E HA -0.213 4.146 4.350 0.016 0.000 0.197 719 E C 1.335 177.942 176.600 0.011 0.000 1.004 719 E CA 1.084 57.490 56.400 0.010 0.000 0.805 719 E CB 0.090 29.800 29.700 0.016 0.000 0.744 719 E HN 0.533 nan 8.360 nan 0.000 0.451 720 Q N 0.158 119.968 119.800 0.016 0.000 2.282 720 Q HA -0.023 4.327 4.340 0.016 0.000 0.205 720 Q C -0.765 175.244 176.000 0.015 0.000 0.915 720 Q CA -0.119 55.693 55.803 0.016 0.000 0.949 720 Q CB 0.528 29.278 28.738 0.019 0.000 1.035 720 Q HN 0.140 nan 8.270 nan 0.000 0.484 721 E N 1.063 121.271 120.200 0.014 0.000 2.149 721 E HA -0.248 4.112 4.350 0.016 0.000 0.191 721 E C -0.538 176.073 176.600 0.018 0.000 1.384 721 E CA 0.740 57.148 56.400 0.013 0.000 0.698 721 E CB -0.866 28.840 29.700 0.010 0.000 1.086 721 E HN 0.508 nan 8.360 nan 0.000 0.338 722 D N -0.453 119.961 120.400 0.023 0.000 2.389 722 D HA 0.061 4.711 4.640 0.016 0.000 0.206 722 D C 0.794 177.112 176.300 0.029 0.000 1.055 722 D CA 0.114 54.129 54.000 0.025 0.000 0.856 722 D CB 0.540 41.358 40.800 0.029 0.000 0.957 722 D HN 0.234 nan 8.370 nan 0.000 0.509 723 L N 3.872 125.115 121.223 0.034 0.000 2.297 723 L HA 0.291 4.640 4.340 0.016 0.000 0.277 723 L C -2.264 174.630 176.870 0.039 0.000 1.040 723 L CA -1.646 53.218 54.840 0.039 0.000 0.867 723 L CB 1.540 43.629 42.059 0.050 0.000 1.244 723 L HN -0.272 nan 8.230 nan 0.000 0.433 724 P HA 0.030 nan 4.420 nan 0.000 0.269 724 P C 0.101 177.438 177.300 0.061 0.000 1.215 724 P CA -0.421 62.702 63.100 0.039 0.000 0.780 724 P CB 0.785 32.504 31.700 0.031 0.000 0.898 725 K N 1.358 121.807 120.400 0.080 0.000 2.360 725 K HA -0.143 4.186 4.320 0.016 0.000 0.201 725 K C 0.876 177.574 176.600 0.163 0.000 1.046 725 K CA 1.497 57.877 56.287 0.156 0.000 0.945 725 K CB -0.524 32.057 32.500 0.134 0.000 0.750 725 K HN 0.392 nan 8.250 nan 0.000 0.464 726 D N 0.521 120.973 120.400 0.086 0.000 2.305 726 D HA -0.084 4.565 4.640 0.016 0.000 0.206 726 D C 1.780 178.088 176.300 0.013 0.000 0.974 726 D CA 0.488 54.522 54.000 0.057 0.000 0.871 726 D CB 0.021 40.847 40.800 0.043 0.000 0.947 726 D HN 0.125 nan 8.370 nan 0.000 0.516 727 M N 0.003 119.612 119.600 0.014 0.000 2.248 727 M HA 0.053 4.543 4.480 0.016 0.000 0.265 727 M C 2.020 178.298 176.300 -0.037 0.000 1.079 727 M CA 0.325 55.624 55.300 -0.002 0.000 1.150 727 M CB -0.717 31.891 32.600 0.015 0.000 1.366 727 M HN 0.038 nan 8.290 nan 0.000 0.433 728 L N 1.041 122.244 121.223 -0.033 0.000 2.043 728 L HA -0.219 4.131 4.340 0.016 0.000 0.212 728 L C 2.415 179.090 176.870 -0.324 0.000 1.075 728 L CA 1.929 56.708 54.840 -0.100 0.000 0.752 728 L CB -0.885 41.184 42.059 0.017 0.000 0.891 728 L HN 0.420 nan 8.230 nan 0.000 0.432 729 E N -1.756 118.222 120.200 -0.369 0.000 2.150 729 E HA -0.219 4.141 4.350 0.016 0.000 0.193 729 E C 1.967 178.371 176.600 -0.327 0.000 0.985 729 E CA 0.747 56.849 56.400 -0.497 0.000 0.814 729 E CB 0.157 29.710 29.700 -0.245 0.000 0.752 729 E HN 0.475 nan 8.360 nan 0.000 0.466 730 Q N 0.037 119.707 119.800 -0.217 0.000 2.123 730 Q HA -0.057 4.293 4.340 0.016 0.000 0.196 730 Q C 2.219 178.054 176.000 -0.275 0.000 0.958 730 Q CA 0.414 56.079 55.803 -0.230 0.000 0.841 730 Q CB -0.222 28.474 28.738 -0.070 0.000 0.915 730 Q HN 0.282 nan 8.270 nan 0.000 0.455 731 L N 0.840 121.994 121.223 -0.116 0.000 2.042 731 L HA -0.153 4.197 4.340 0.016 0.000 0.210 731 L C 2.162 178.988 176.870 -0.073 0.000 1.076 731 L CA 1.472 56.326 54.840 0.023 0.000 0.749 731 L CB -0.869 41.237 42.059 0.078 0.000 0.893 731 L HN 0.190 nan 8.230 nan 0.000 0.432 732 L N -1.153 119.938 121.223 -0.220 0.000 2.353 732 L HA -0.209 4.141 4.340 0.016 0.000 0.220 732 L C 2.176 178.889 176.870 -0.262 0.000 1.133 732 L CA 0.886 55.581 54.840 -0.242 0.000 0.798 732 L CB -0.412 41.460 42.059 -0.312 0.000 0.922 732 L HN 0.288 nan 8.230 nan 0.000 0.445 733 K N -0.410 119.710 120.400 -0.467 0.000 2.361 733 K HA 0.080 4.409 4.320 0.016 0.000 0.196 733 K C 0.047 176.364 176.600 -0.471 0.000 1.039 733 K CA 0.513 56.434 56.287 -0.611 0.000 1.001 733 K CB 0.348 32.245 32.500 -1.006 0.000 0.795 733 K HN 0.205 nan 8.250 nan 0.000 0.495 734 F N 1.697 121.693 119.950 0.076 0.000 2.523 734 F HA 0.173 4.709 4.527 0.016 0.000 0.322 734 F C -0.130 175.763 175.800 0.154 0.000 1.361 734 F CA -1.239 56.830 58.000 0.114 0.000 1.151 734 F CB 0.920 40.010 39.000 0.150 0.000 1.391 734 F HN -0.312 nan 8.300 nan 0.000 0.566 735 V N -0.266 119.790 119.914 0.237 0.000 2.532 735 V HA 0.602 4.732 4.120 0.016 0.000 0.295 735 V C -2.225 173.943 176.094 0.123 0.000 1.041 735 V CA -2.671 59.775 62.300 0.244 0.000 0.926 735 V CB 1.243 33.193 31.823 0.210 0.000 0.992 735 V HN 0.203 nan 8.190 nan 0.000 0.457 736 P HA 0.152 nan 4.420 nan 0.000 0.259 736 P C -0.075 177.226 177.300 0.001 0.000 1.211 736 P CA 0.378 63.461 63.100 -0.030 0.000 0.810 736 P CB 0.363 31.975 31.700 -0.147 0.000 0.815 737 E N 2.116 122.325 120.200 0.016 0.000 2.371 737 E HA 0.019 4.379 4.350 0.016 0.000 0.257 737 E C 1.327 177.928 176.600 0.000 0.000 1.134 737 E CA -0.521 55.885 56.400 0.009 0.000 0.919 737 E CB 0.916 30.627 29.700 0.019 0.000 1.025 737 E HN 0.373 nan 8.360 nan 0.000 0.438 738 K N 1.088 121.484 120.400 -0.006 0.000 2.074 738 K HA -0.229 4.101 4.320 0.016 0.000 0.209 738 K C 2.117 178.725 176.600 0.014 0.000 1.048 738 K CA 1.987 58.272 56.287 -0.004 0.000 0.926 738 K CB -0.173 32.321 32.500 -0.011 0.000 0.713 738 K HN 0.481 nan 8.250 nan 0.000 0.444 739 S N 0.839 116.553 115.700 0.023 0.000 2.380 739 S HA -0.245 4.234 4.470 0.016 0.000 0.229 739 S C 1.512 176.137 174.600 0.042 0.000 1.043 739 S CA 1.847 60.073 58.200 0.043 0.000 1.038 739 S CB -0.566 62.667 63.200 0.055 0.000 0.872 739 S HN 0.378 nan 8.310 nan 0.000 0.456 740 D N 1.702 122.122 120.400 0.032 0.000 2.084 740 D HA -0.020 4.630 4.640 0.016 0.000 0.196 740 D C 2.147 178.476 176.300 0.049 0.000 0.985 740 D CA 1.546 55.567 54.000 0.036 0.000 0.826 740 D CB -0.433 40.381 40.800 0.023 0.000 0.978 740 D HN 0.463 nan 8.370 nan 0.000 0.456 741 I N 1.672 122.262 120.570 0.033 0.000 2.118 741 I HA -0.287 3.892 4.170 0.016 0.000 0.241 741 I C 2.087 178.247 176.117 0.071 0.000 1.070 741 I CA 1.272 62.602 61.300 0.049 0.000 1.327 741 I CB -0.330 37.675 38.000 0.008 0.000 1.034 741 I HN -0.090 nan 8.210 nan 0.000 0.405 742 D N 0.846 121.275 120.400 0.049 0.000 2.116 742 D HA -0.186 4.464 4.640 0.016 0.000 0.193 742 D C 2.261 178.592 176.300 0.051 0.000 0.998 742 D CA 1.374 55.401 54.000 0.046 0.000 0.836 742 D CB -0.336 40.487 40.800 0.039 0.000 0.951 742 D HN 0.310 nan 8.370 nan 0.000 0.449 743 L N 0.154 121.412 121.223 0.058 0.000 2.275 743 L HA -0.059 4.290 4.340 0.016 0.000 0.215 743 L C 2.294 179.222 176.870 0.096 0.000 1.119 743 L CA 0.303 55.181 54.840 0.064 0.000 0.790 743 L CB 0.052 42.147 42.059 0.060 0.000 0.919 743 L HN 0.038 nan 8.230 nan 0.000 0.443 744 L N -1.444 119.848 121.223 0.114 0.000 2.354 744 L HA -0.025 4.324 4.340 0.016 0.000 0.212 744 L C 2.362 179.309 176.870 0.127 0.000 1.091 744 L CA 0.068 55.004 54.840 0.159 0.000 0.828 744 L CB -0.158 42.013 42.059 0.186 0.000 0.973 744 L HN 0.144 nan 8.230 nan 0.000 0.461 745 E N 0.714 120.986 120.200 0.120 0.000 2.118 745 E HA -0.246 4.113 4.350 0.016 0.000 0.195 745 E C 1.716 178.323 176.600 0.012 0.000 0.992 745 E CA 1.109 57.573 56.400 0.107 0.000 0.804 745 E CB -0.143 29.616 29.700 0.098 0.000 0.741 745 E HN 0.425 nan 8.360 nan 0.000 0.458 746 E N -0.048 120.100 120.200 -0.086 0.000 2.455 746 E HA -0.144 4.216 4.350 0.016 0.000 0.202 746 E C 0.843 177.261 176.600 -0.302 0.000 1.045 746 E CA 0.775 57.037 56.400 -0.229 0.000 0.872 746 E CB -0.151 29.334 29.700 -0.359 0.000 0.792 746 E HN 0.387 nan 8.360 nan 0.000 0.542 747 H N -1.026 118.079 119.070 0.059 0.000 2.662 747 H HA 0.147 4.713 4.556 0.016 0.000 0.268 747 H C 0.994 176.133 175.328 -0.316 0.000 1.152 747 H CA 0.138 56.138 56.048 -0.079 0.000 1.072 747 H CB 0.423 30.057 29.762 -0.214 0.000 1.660 747 H HN 0.232 nan 8.280 nan 0.000 0.584 748 K N 0.953 121.311 120.400 -0.069 0.000 2.211 748 K HA -0.187 4.142 4.320 0.016 0.000 0.204 748 K C 1.699 178.227 176.600 -0.120 0.000 1.047 748 K CA 1.570 57.737 56.287 -0.199 0.000 0.935 748 K CB -0.369 32.147 32.500 0.026 0.000 0.728 748 K HN 0.390 nan 8.250 nan 0.000 0.452 749 H N 2.105 121.146 119.070 -0.049 0.000 2.389 749 H HA -0.075 4.490 4.556 0.016 0.000 0.299 749 H C 0.365 175.683 175.328 -0.016 0.000 1.081 749 H CA 1.489 57.528 56.048 -0.015 0.000 1.345 749 H CB -0.239 29.528 29.762 0.009 0.000 1.393 749 H HN 0.651 nan 8.280 nan 0.000 0.520 750 E N 2.254 122.005 120.200 -0.748 0.000 3.659 750 E HA 0.206 4.566 4.350 0.016 0.000 0.217 750 E C 1.141 177.537 176.600 -0.339 0.000 1.141 750 E CA -0.301 55.842 56.400 -0.429 0.000 1.340 750 E CB -0.083 29.397 29.700 -0.368 0.000 1.295 750 E HN 0.493 nan 8.360 nan 0.000 0.434 751 L N -1.971 119.065 121.223 -0.311 0.000 2.376 751 L HA 0.189 4.539 4.340 0.016 0.000 0.219 751 L C 0.679 177.452 176.870 -0.161 0.000 1.133 751 L CA 0.201 54.865 54.840 -0.293 0.000 0.816 751 L CB -0.724 41.138 42.059 -0.329 0.000 0.933 751 L HN 0.146 nan 8.230 nan 0.000 0.449 752 D N 1.546 121.871 120.400 -0.125 0.000 2.449 752 D HA -0.003 4.646 4.640 0.016 0.000 0.236 752 D C 0.654 176.905 176.300 -0.082 0.000 1.149 752 D CA -0.020 53.938 54.000 -0.070 0.000 0.878 752 D CB 0.546 41.318 40.800 -0.047 0.000 1.198 752 D HN 0.121 nan 8.370 nan 0.000 0.446 753 R N 1.656 122.123 120.500 -0.055 0.000 2.670 753 R HA -0.203 4.147 4.340 0.016 0.000 0.240 753 R C -1.156 175.079 176.300 -0.109 0.000 0.829 753 R CA 0.742 56.806 56.100 -0.059 0.000 0.606 753 R CB -1.089 29.192 30.300 -0.031 0.000 1.372 753 R HN 0.530 nan 8.270 nan 0.000 0.525 754 M N 2.634 122.161 119.600 -0.123 0.000 2.090 754 M HA 0.452 4.942 4.480 0.016 0.000 0.277 754 M C -0.277 175.953 176.300 -0.116 0.000 0.935 754 M CA -0.319 54.874 55.300 -0.177 0.000 0.966 754 M CB 1.536 34.016 32.600 -0.200 0.000 1.635 754 M HN 0.490 nan 8.290 nan 0.000 0.446 755 A N 4.265 127.014 122.820 -0.119 0.000 2.617 755 A HA -0.147 4.182 4.320 0.016 0.000 0.232 755 A C 1.046 178.609 177.584 -0.035 0.000 1.027 755 A CA 1.275 53.268 52.037 -0.073 0.000 0.806 755 A CB 0.029 18.982 19.000 -0.079 0.000 0.908 755 A HN 1.112 nan 8.150 nan 0.000 0.484 756 K N 2.190 122.578 120.400 -0.020 0.000 2.001 756 K HA -0.255 4.074 4.320 0.016 0.000 0.223 756 K C 2.278 178.907 176.600 0.048 0.000 1.055 756 K CA 2.362 58.653 56.287 0.007 0.000 0.965 756 K CB -0.442 32.050 32.500 -0.013 0.000 0.730 756 K HN 0.919 nan 8.250 nan 0.000 0.449 757 A N 1.729 124.569 122.820 0.032 0.000 1.869 757 A HA -0.304 4.025 4.320 0.016 0.000 0.218 757 A C 1.872 179.524 177.584 0.114 0.000 1.203 757 A CA 2.424 54.508 52.037 0.077 0.000 0.638 757 A CB -1.076 17.935 19.000 0.018 0.000 0.831 757 A HN 0.555 nan 8.150 nan 0.000 0.450 758 D N -1.105 119.320 120.400 0.042 0.000 2.133 758 D HA -0.208 4.441 4.640 0.016 0.000 0.195 758 D C 2.117 178.458 176.300 0.068 0.000 0.997 758 D CA 1.867 55.883 54.000 0.027 0.000 0.840 758 D CB -0.231 40.542 40.800 -0.046 0.000 0.947 758 D HN 0.430 nan 8.370 nan 0.000 0.452 759 R N 0.347 120.889 120.500 0.070 0.000 2.081 759 R HA -0.163 4.186 4.340 0.016 0.000 0.235 759 R C 2.130 178.543 176.300 0.188 0.000 1.131 759 R CA 0.889 57.057 56.100 0.113 0.000 0.960 759 R CB -0.887 29.460 30.300 0.078 0.000 0.856 759 R HN 0.099 nan 8.270 nan 0.000 0.436 760 F N 0.874 120.842 119.950 0.030 0.000 2.026 760 F HA -0.184 4.352 4.527 0.015 0.000 0.296 760 F C 1.719 177.505 175.800 -0.022 0.000 1.133 760 F CA 1.900 59.904 58.000 0.006 0.000 1.188 760 F CB -0.868 38.133 39.000 0.003 0.000 0.968 760 F HN 0.041 nan 8.300 nan 0.000 0.476 761 L N -0.844 120.231 121.223 -0.246 0.000 2.021 761 L HA -0.280 4.070 4.340 0.016 0.000 0.215 761 L C 2.519 179.235 176.870 -0.256 0.000 1.074 761 L CA 1.986 56.624 54.840 -0.336 0.000 0.760 761 L CB -1.171 40.834 42.059 -0.089 0.000 0.889 761 L HN 0.297 nan 8.230 nan 0.000 0.433 762 F N 1.024 120.865 119.950 -0.182 0.000 2.046 762 F HA -0.231 4.306 4.527 0.016 0.000 0.297 762 F C 2.618 178.312 175.800 -0.177 0.000 1.123 762 F CA 1.748 59.666 58.000 -0.138 0.000 1.199 762 F CB -0.310 38.645 39.000 -0.074 0.000 0.972 762 F HN -0.016 nan 8.300 nan 0.000 0.474 763 E N 0.331 120.420 120.200 -0.184 0.000 2.086 763 E HA -0.261 4.098 4.350 0.016 0.000 0.205 763 E C 2.206 178.543 176.600 -0.438 0.000 1.027 763 E CA 1.992 58.235 56.400 -0.262 0.000 0.830 763 E CB -0.592 29.093 29.700 -0.026 0.000 0.751 763 E HN 0.413 nan 8.360 nan 0.000 0.456 764 M N 0.288 119.542 119.600 -0.577 0.000 2.132 764 M HA -0.095 4.395 4.480 0.016 0.000 0.263 764 M C 2.447 178.324 176.300 -0.706 0.000 1.065 764 M CA 1.532 56.356 55.300 -0.793 0.000 1.122 764 M CB -1.580 30.212 32.600 -1.347 0.000 1.365 764 M HN 0.114 nan 8.290 nan 0.000 0.411 765 S N 0.613 115.957 115.700 -0.594 0.000 2.420 765 S HA -0.147 4.333 4.470 0.016 0.000 0.237 765 S C 1.740 176.124 174.600 -0.359 0.000 1.023 765 S CA 0.858 58.813 58.200 -0.408 0.000 0.991 765 S CB -0.388 62.615 63.200 -0.329 0.000 0.792 765 S HN 0.387 nan 8.310 nan 0.000 0.488 766 R N 0.915 121.130 120.500 -0.476 0.000 2.323 766 R HA 0.352 4.701 4.340 0.016 0.000 0.198 766 R C 0.229 176.405 176.300 -0.206 0.000 0.988 766 R CA 0.086 55.965 56.100 -0.369 0.000 1.041 766 R CB -0.850 29.162 30.300 -0.479 0.000 0.926 766 R HN 0.535 nan 8.270 nan 0.000 0.476 767 I N 1.932 122.393 120.570 -0.182 0.000 2.331 767 I HA 0.060 4.239 4.170 0.016 0.000 0.292 767 I C 0.375 176.497 176.117 0.008 0.000 0.998 767 I CA -0.975 60.289 61.300 -0.060 0.000 1.267 767 I CB 1.117 39.113 38.000 -0.007 0.000 1.386 767 I HN -0.069 nan 8.210 nan 0.000 0.476 768 N N 4.796 123.516 118.700 0.033 0.000 2.447 768 N HA -0.080 4.669 4.740 0.016 0.000 0.263 768 N C 0.255 175.856 175.510 0.151 0.000 1.226 768 N CA 0.457 53.558 53.050 0.085 0.000 0.906 768 N CB 0.119 38.644 38.487 0.064 0.000 1.060 768 N HN 0.542 nan 8.380 nan 0.000 0.468 769 H N 1.197 120.227 119.070 -0.067 0.000 2.776 769 H HA -0.266 4.299 4.556 0.016 0.000 0.300 769 H C 0.368 175.663 175.328 -0.056 0.000 1.161 769 H CA 1.040 57.009 56.048 -0.131 0.000 1.147 769 H CB -2.080 27.530 29.762 -0.252 0.000 1.366 769 H HN 0.732 nan 8.280 nan 0.000 0.397 770 Y N 0.868 121.144 120.300 -0.040 0.000 2.002 770 Y HA -0.401 4.158 4.550 0.016 0.000 0.268 770 Y C 2.699 178.572 175.900 -0.045 0.000 1.177 770 Y CA 2.586 60.658 58.100 -0.047 0.000 1.111 770 Y CB -0.140 38.269 38.460 -0.085 0.000 0.952 770 Y HN 0.460 nan 8.280 nan 0.000 0.491 771 Q N 0.235 119.897 119.800 -0.230 0.000 2.096 771 Q HA -0.275 4.074 4.340 0.016 0.000 0.208 771 Q C 2.042 177.894 176.000 -0.247 0.000 0.993 771 Q CA 2.597 58.200 55.803 -0.334 0.000 0.862 771 Q CB -0.355 28.290 28.738 -0.155 0.000 0.915 771 Q HN 0.791 nan 8.270 nan 0.000 0.416 772 Q N -0.128 119.573 119.800 -0.164 0.000 2.046 772 Q HA -0.120 4.229 4.340 0.016 0.000 0.200 772 Q C 2.125 178.121 176.000 -0.006 0.000 0.975 772 Q CA 0.994 56.745 55.803 -0.087 0.000 0.836 772 Q CB -0.652 28.042 28.738 -0.074 0.000 0.896 772 Q HN 0.371 nan 8.270 nan 0.000 0.428 773 R N 0.569 121.062 120.500 -0.012 0.000 2.103 773 R HA -0.046 4.304 4.340 0.016 0.000 0.242 773 R C 2.557 178.901 176.300 0.073 0.000 1.142 773 R CA 1.188 57.363 56.100 0.126 0.000 0.960 773 R CB -0.414 29.942 30.300 0.094 0.000 0.858 773 R HN 0.229 nan 8.270 nan 0.000 0.439 774 L N 0.577 121.720 121.223 -0.134 0.000 1.937 774 L HA -0.266 4.083 4.340 0.016 0.000 0.213 774 L C 2.619 179.460 176.870 -0.049 0.000 1.077 774 L CA 1.446 56.178 54.840 -0.180 0.000 0.758 774 L CB -0.443 41.337 42.059 -0.465 0.000 0.888 774 L HN 0.273 nan 8.230 nan 0.000 0.433 775 Q N -0.313 119.447 119.800 -0.065 0.000 2.182 775 Q HA -0.259 4.090 4.340 0.016 0.000 0.213 775 Q C 2.264 178.339 176.000 0.125 0.000 1.000 775 Q CA 2.276 58.099 55.803 0.035 0.000 0.889 775 Q CB -0.395 28.335 28.738 -0.013 0.000 0.932 775 Q HN 0.511 nan 8.270 nan 0.000 0.415 776 S N 0.617 116.384 115.700 0.112 0.000 2.348 776 S HA -0.140 4.340 4.470 0.016 0.000 0.221 776 S C 1.866 176.496 174.600 0.050 0.000 1.033 776 S CA 0.973 59.248 58.200 0.124 0.000 1.010 776 S CB -0.349 62.992 63.200 0.235 0.000 0.891 776 S HN 0.286 nan 8.310 nan 0.000 0.442 777 L N 0.994 122.243 121.223 0.044 0.000 2.013 777 L HA -0.152 4.198 4.340 0.016 0.000 0.212 777 L C 2.027 178.927 176.870 0.050 0.000 1.073 777 L CA 1.920 56.755 54.840 -0.008 0.000 0.753 777 L CB -1.107 40.967 42.059 0.025 0.000 0.890 777 L HN 0.346 nan 8.230 nan 0.000 0.432 778 Y N -0.583 119.701 120.300 -0.026 0.000 2.053 778 Y HA -0.354 4.204 4.550 0.014 0.000 0.277 778 Y C 2.482 178.394 175.900 0.020 0.000 1.159 778 Y CA 2.039 60.136 58.100 -0.003 0.000 1.125 778 Y CB -1.133 37.338 38.460 0.019 0.000 0.969 778 Y HN 0.311 nan 8.280 nan 0.000 0.492 779 F N 1.332 121.262 119.950 -0.034 0.000 2.087 779 F HA -0.284 4.251 4.527 0.014 0.000 0.299 779 F C 2.535 178.221 175.800 -0.190 0.000 1.100 779 F CA 2.477 60.398 58.000 -0.132 0.000 1.226 779 F CB -0.580 38.393 39.000 -0.046 0.000 0.983 779 F HN 0.011 nan 8.300 nan 0.000 0.479 780 K N 0.958 121.141 120.400 -0.363 0.000 1.985 780 K HA -0.210 4.120 4.320 0.016 0.000 0.210 780 K C 2.127 178.503 176.600 -0.373 0.000 1.047 780 K CA 1.890 57.714 56.287 -0.772 0.000 0.932 780 K CB -0.500 31.461 32.500 -0.897 0.000 0.716 780 K HN 0.280 nan 8.250 nan 0.000 0.439 781 K N 0.481 120.740 120.400 -0.235 0.000 2.211 781 K HA -0.128 4.201 4.320 0.016 0.000 0.204 781 K C 0.998 177.509 176.600 -0.148 0.000 1.047 781 K CA 1.025 57.231 56.287 -0.134 0.000 0.935 781 K CB -0.015 32.450 32.500 -0.058 0.000 0.728 781 K HN 0.015 nan 8.250 nan 0.000 0.452 782 K N -0.043 120.200 120.400 -0.261 0.000 2.847 782 K HA 0.081 4.410 4.320 0.016 0.000 0.213 782 K C -0.406 176.048 176.600 -0.244 0.000 1.174 782 K CA -0.267 55.845 56.287 -0.291 0.000 1.095 782 K CB 0.305 32.482 32.500 -0.538 0.000 1.581 782 K HN -0.042 nan 8.250 nan 0.000 0.514 783 F N -0.318 119.443 119.950 -0.314 0.000 2.640 783 F HA 0.296 4.833 4.527 0.016 0.000 0.285 783 F C 1.609 177.328 175.800 -0.136 0.000 1.031 783 F CA 0.385 58.205 58.000 -0.300 0.000 1.240 783 F CB 0.162 39.040 39.000 -0.202 0.000 1.011 783 F HN 0.217 nan 8.300 nan 0.000 0.656 784 A N 0.825 123.611 122.820 -0.056 0.000 1.855 784 A HA -0.128 4.202 4.320 0.016 0.000 0.215 784 A C 1.994 179.485 177.584 -0.155 0.000 1.191 784 A CA 1.853 53.822 52.037 -0.113 0.000 0.613 784 A CB -0.890 18.102 19.000 -0.013 0.000 0.829 784 A HN 0.514 nan 8.150 nan 0.000 0.442 785 E N -0.119 120.011 120.200 -0.117 0.000 2.026 785 E HA -0.285 4.075 4.350 0.016 0.000 0.206 785 E C 2.240 178.760 176.600 -0.133 0.000 1.028 785 E CA 1.590 57.927 56.400 -0.104 0.000 0.845 785 E CB -0.384 29.261 29.700 -0.091 0.000 0.772 785 E HN 0.518 nan 8.360 nan 0.000 0.462 786 R N 0.405 120.807 120.500 -0.164 0.000 2.133 786 R HA -0.186 4.163 4.340 0.016 0.000 0.245 786 R C 2.567 178.756 176.300 -0.186 0.000 1.137 786 R CA 1.701 57.705 56.100 -0.160 0.000 0.947 786 R CB -0.850 29.349 30.300 -0.168 0.000 0.865 786 R HN 0.147 nan 8.270 nan 0.000 0.437 787 V N 0.587 120.307 119.914 -0.323 0.000 2.626 787 V HA -0.130 3.999 4.120 0.016 0.000 0.252 787 V C 2.045 178.034 176.094 -0.175 0.000 1.067 787 V CA 1.802 63.928 62.300 -0.289 0.000 1.081 787 V CB -0.187 31.345 31.823 -0.486 0.000 0.686 787 V HN 0.435 nan 8.190 nan 0.000 0.468 788 A N 1.112 123.839 122.820 -0.155 0.000 1.873 788 A HA -0.189 4.141 4.320 0.016 0.000 0.215 788 A C 1.956 179.493 177.584 -0.078 0.000 1.186 788 A CA 1.594 53.570 52.037 -0.100 0.000 0.616 788 A CB -0.529 18.421 19.000 -0.084 0.000 0.823 788 A HN 0.824 nan 8.150 nan 0.000 0.442 789 E N -0.622 119.533 120.200 -0.075 0.000 2.511 789 E HA 0.135 4.495 4.350 0.016 0.000 0.196 789 E C 1.052 177.621 176.600 -0.051 0.000 1.066 789 E CA 0.709 57.076 56.400 -0.055 0.000 0.871 789 E CB 0.066 29.739 29.700 -0.046 0.000 0.863 789 E HN 0.239 nan 8.360 nan 0.000 0.520 790 V N 0.725 120.602 119.914 -0.061 0.000 2.521 790 V HA -0.078 4.052 4.120 0.016 0.000 0.239 790 V C 2.135 178.194 176.094 -0.057 0.000 1.053 790 V CA 1.040 63.310 62.300 -0.051 0.000 1.073 790 V CB -0.145 31.651 31.823 -0.045 0.000 0.746 790 V HN 0.172 nan 8.190 nan 0.000 0.476 791 K N 0.598 120.957 120.400 -0.068 0.000 2.059 791 K HA -0.186 4.143 4.320 0.016 0.000 0.212 791 K C -0.112 176.452 176.600 -0.061 0.000 1.050 791 K CA 2.233 58.479 56.287 -0.068 0.000 0.927 791 K CB -1.396 31.063 32.500 -0.068 0.000 0.714 791 K HN 0.458 nan 8.250 nan 0.000 0.447 792 P HA -0.181 nan 4.420 nan 0.000 0.216 792 P C 0.760 178.024 177.300 -0.060 0.000 1.153 792 P CA 1.541 64.608 63.100 -0.054 0.000 0.848 792 P CB -0.021 31.650 31.700 -0.048 0.000 0.787 793 K N -0.002 120.364 120.400 -0.056 0.000 2.063 793 K HA -0.105 4.224 4.320 0.016 0.000 0.208 793 K C 2.254 178.812 176.600 -0.070 0.000 1.048 793 K CA 1.637 57.889 56.287 -0.060 0.000 0.928 793 K CB -1.021 31.451 32.500 -0.048 0.000 0.713 793 K HN 0.094 nan 8.250 nan 0.000 0.442 794 V N 1.104 120.980 119.914 -0.065 0.000 2.358 794 V HA -0.219 3.910 4.120 0.016 0.000 0.246 794 V C 2.206 178.260 176.094 -0.067 0.000 1.047 794 V CA 2.357 64.618 62.300 -0.066 0.000 1.035 794 V CB -0.178 31.606 31.823 -0.065 0.000 0.658 794 V HN 0.276 nan 8.190 nan 0.000 0.452 795 E N 1.332 121.492 120.200 -0.066 0.000 2.110 795 E HA -0.101 4.259 4.350 0.016 0.000 0.193 795 E C 2.053 178.604 176.600 -0.082 0.000 0.988 795 E CA 1.968 58.330 56.400 -0.064 0.000 0.804 795 E CB -0.785 28.881 29.700 -0.057 0.000 0.745 795 E HN 0.726 nan 8.360 nan 0.000 0.458 796 A N 0.227 122.990 122.820 -0.096 0.000 1.978 796 A HA -0.123 4.206 4.320 0.016 0.000 0.220 796 A C 2.284 179.747 177.584 -0.203 0.000 1.170 796 A CA 1.492 53.447 52.037 -0.137 0.000 0.636 796 A CB -0.550 18.376 19.000 -0.123 0.000 0.810 796 A HN 0.386 nan 8.150 nan 0.000 0.448 797 I N -1.705 118.773 120.570 -0.154 0.000 2.339 797 I HA -0.126 4.053 4.170 0.016 0.000 0.245 797 I C 2.644 178.731 176.117 -0.050 0.000 1.096 797 I CA 0.832 62.049 61.300 -0.139 0.000 1.408 797 I CB -0.285 37.655 38.000 -0.100 0.000 1.092 797 I HN 0.312 nan 8.210 nan 0.000 0.423 798 R N 0.512 120.991 120.500 -0.036 0.000 2.094 798 R HA -0.219 4.130 4.340 0.016 0.000 0.239 798 R C 2.443 178.741 176.300 -0.004 0.000 1.137 798 R CA 2.298 58.397 56.100 -0.002 0.000 0.943 798 R CB -0.445 29.842 30.300 -0.022 0.000 0.850 798 R HN 0.206 nan 8.270 nan 0.000 0.433 799 S N -0.766 114.904 115.700 -0.049 0.000 2.343 799 S HA -0.094 4.386 4.470 0.016 0.000 0.219 799 S C 1.922 176.477 174.600 -0.074 0.000 1.033 799 S CA 1.459 59.627 58.200 -0.053 0.000 1.014 799 S CB -0.655 62.499 63.200 -0.076 0.000 0.915 799 S HN 0.655 nan 8.310 nan 0.000 0.435 800 G N 0.922 109.592 108.800 -0.217 0.000 2.599 800 G HA2 -0.264 3.705 3.960 0.016 0.000 0.219 800 G HA3 -0.264 3.705 3.960 0.016 0.000 0.219 800 G C 1.653 176.556 174.900 0.005 0.000 1.193 800 G CA 1.528 46.374 45.100 -0.422 0.000 0.778 800 G HN 0.570 nan 8.290 nan 0.000 0.589 801 S N 0.238 116.095 115.700 0.263 0.000 2.359 801 S HA -0.176 4.303 4.470 0.016 0.000 0.223 801 S C 2.128 176.930 174.600 0.337 0.000 1.039 801 S CA 1.731 60.255 58.200 0.540 0.000 1.042 801 S CB -0.347 63.112 63.200 0.433 0.000 0.915 801 S HN 0.642 nan 8.310 nan 0.000 0.439 802 E N 0.690 121.005 120.200 0.192 0.000 2.072 802 E HA -0.141 4.219 4.350 0.016 0.000 0.191 802 E C 2.137 178.855 176.600 0.197 0.000 0.985 802 E CA 0.900 57.406 56.400 0.177 0.000 0.801 802 E CB 0.011 29.769 29.700 0.096 0.000 0.750 802 E HN 0.547 nan 8.360 nan 0.000 0.452 803 E N -0.067 120.204 120.200 0.119 0.000 2.038 803 E HA -0.201 4.158 4.350 0.016 0.000 0.195 803 E C 2.229 178.877 176.600 0.080 0.000 1.000 803 E CA 1.432 57.873 56.400 0.067 0.000 0.803 803 E CB -0.078 29.620 29.700 -0.002 0.000 0.750 803 E HN 0.144 nan 8.360 nan 0.000 0.448 804 V N 1.158 121.132 119.914 0.099 0.000 2.332 804 V HA -0.261 3.869 4.120 0.016 0.000 0.248 804 V C 2.076 178.335 176.094 0.275 0.000 1.055 804 V CA 1.865 64.172 62.300 0.012 0.000 1.038 804 V CB -0.509 31.283 31.823 -0.052 0.000 0.651 804 V HN 0.230 nan 8.190 nan 0.000 0.450 805 F N 1.050 121.134 119.950 0.223 0.000 2.171 805 F HA -0.156 4.381 4.527 0.015 0.000 0.300 805 F C 2.410 178.273 175.800 0.105 0.000 1.090 805 F CA 1.744 59.867 58.000 0.204 0.000 1.293 805 F CB -0.116 38.919 39.000 0.059 0.000 1.013 805 F HN 0.030 nan 8.300 nan 0.000 0.486 806 R N -0.872 119.680 120.500 0.087 0.000 2.237 806 R HA 0.103 4.453 4.340 0.016 0.000 0.195 806 R C 0.942 177.228 176.300 -0.023 0.000 0.956 806 R CA 0.439 56.525 56.100 -0.024 0.000 1.029 806 R CB -0.124 30.215 30.300 0.064 0.000 0.972 806 R HN 0.083 nan 8.270 nan 0.000 0.493 807 S N 0.711 116.417 115.700 0.010 0.000 2.571 807 S HA 0.010 4.489 4.470 0.016 0.000 0.297 807 S C 1.305 175.900 174.600 -0.009 0.000 1.234 807 S CA -0.160 58.039 58.200 -0.002 0.000 1.120 807 S CB 0.803 63.995 63.200 -0.012 0.000 0.923 807 S HN 0.438 nan 8.310 nan 0.000 0.504 808 G N 3.963 112.752 108.800 -0.018 0.000 2.511 808 G HA2 0.065 4.035 3.960 0.016 0.000 0.217 808 G HA3 0.065 4.035 3.960 0.016 0.000 0.217 808 G C 1.483 176.372 174.900 -0.019 0.000 1.133 808 G CA 0.503 45.587 45.100 -0.026 0.000 0.792 808 G HN 0.909 nan 8.290 nan 0.000 0.539 809 A N 0.417 123.235 122.820 -0.004 0.000 1.930 809 A HA 0.121 4.451 4.320 0.016 0.000 0.217 809 A C 2.250 179.844 177.584 0.016 0.000 1.175 809 A CA 1.439 53.479 52.037 0.006 0.000 0.627 809 A CB -0.277 18.730 19.000 0.013 0.000 0.815 809 A HN 0.387 nan 8.150 nan 0.000 0.443 810 L N -0.324 120.914 121.223 0.025 0.000 2.095 810 L HA 0.039 4.388 4.340 0.016 0.000 0.204 810 L C 2.160 179.061 176.870 0.051 0.000 1.080 810 L CA 2.354 57.234 54.840 0.066 0.000 0.759 810 L CB -0.761 41.331 42.059 0.054 0.000 0.914 810 L HN 0.404 nan 8.230 nan 0.000 0.439 811 K N -0.870 119.536 120.400 0.010 0.000 2.009 811 K HA -0.281 4.048 4.320 0.016 0.000 0.210 811 K C 2.244 178.790 176.600 -0.091 0.000 1.049 811 K CA 1.949 58.205 56.287 -0.051 0.000 0.929 811 K CB -0.158 32.300 32.500 -0.071 0.000 0.714 811 K HN 0.289 nan 8.250 nan 0.000 0.440 812 Q N 0.429 120.168 119.800 -0.102 0.000 2.224 812 Q HA -0.074 4.275 4.340 0.016 0.000 0.203 812 Q C 1.807 177.688 176.000 -0.199 0.000 0.970 812 Q CA 1.001 56.688 55.803 -0.193 0.000 0.865 812 Q CB -0.168 28.442 28.738 -0.214 0.000 0.922 812 Q HN 0.344 nan 8.270 nan 0.000 0.445 813 L N -0.478 120.695 121.223 -0.083 0.000 2.027 813 L HA -0.130 4.219 4.340 0.016 0.000 0.206 813 L C 1.696 178.549 176.870 -0.028 0.000 1.074 813 L CA 1.300 56.120 54.840 -0.034 0.000 0.745 813 L CB -0.738 41.376 42.059 0.092 0.000 0.898 813 L HN 0.332 nan 8.230 nan 0.000 0.433 814 L N 0.638 121.864 121.223 0.005 0.000 2.013 814 L HA -0.255 4.095 4.340 0.016 0.000 0.212 814 L C 2.631 179.481 176.870 -0.034 0.000 1.073 814 L CA 1.836 56.690 54.840 0.023 0.000 0.753 814 L CB -1.064 40.956 42.059 -0.065 0.000 0.890 814 L HN 0.376 nan 8.230 nan 0.000 0.432 815 E N -0.847 119.283 120.200 -0.117 0.000 2.033 815 E HA -0.222 4.137 4.350 0.016 0.000 0.199 815 E C 2.182 178.718 176.600 -0.106 0.000 1.011 815 E CA 2.073 58.394 56.400 -0.131 0.000 0.815 815 E CB -0.032 29.557 29.700 -0.185 0.000 0.755 815 E HN 0.250 nan 8.360 nan 0.000 0.451 816 V N 0.600 120.402 119.914 -0.187 0.000 2.282 816 V HA -0.296 3.833 4.120 0.016 0.000 0.249 816 V C 2.471 178.422 176.094 -0.238 0.000 1.057 816 V CA 1.756 63.927 62.300 -0.216 0.000 1.032 816 V CB -0.544 31.085 31.823 -0.323 0.000 0.645 816 V HN 0.246 nan 8.190 nan 0.000 0.447 817 V N -0.356 119.450 119.914 -0.180 0.000 2.380 817 V HA -0.283 3.846 4.120 0.016 0.000 0.251 817 V C 2.359 178.535 176.094 0.137 0.000 1.063 817 V CA 2.076 64.328 62.300 -0.080 0.000 1.055 817 V CB -0.782 31.085 31.823 0.073 0.000 0.657 817 V HN 0.493 nan 8.190 nan 0.000 0.455 818 L N 1.054 122.413 121.223 0.227 0.000 1.970 818 L HA -0.153 4.197 4.340 0.016 0.000 0.212 818 L C 2.541 179.520 176.870 0.181 0.000 1.071 818 L CA 2.542 57.532 54.840 0.249 0.000 0.751 818 L CB -1.148 40.970 42.059 0.099 0.000 0.889 818 L HN 0.230 nan 8.230 nan 0.000 0.432 819 A N -1.049 121.863 122.820 0.153 0.000 1.908 819 A HA -0.244 4.086 4.320 0.016 0.000 0.218 819 A C 2.162 179.953 177.584 0.345 0.000 1.181 819 A CA 1.979 54.138 52.037 0.204 0.000 0.627 819 A CB -1.093 18.023 19.000 0.192 0.000 0.818 819 A HN 0.464 nan 8.150 nan 0.000 0.445 820 F N 0.360 120.362 119.950 0.087 0.000 2.065 820 F HA -0.131 4.406 4.527 0.016 0.000 0.298 820 F C 2.699 178.553 175.800 0.090 0.000 1.112 820 F CA 0.867 58.920 58.000 0.089 0.000 1.212 820 F CB -1.358 37.684 39.000 0.069 0.000 0.975 820 F HN 0.262 nan 8.300 nan 0.000 0.476 821 G N -0.413 108.547 108.800 0.266 0.000 2.459 821 G HA2 -0.306 3.663 3.960 0.016 0.000 0.217 821 G HA3 -0.306 3.663 3.960 0.016 0.000 0.217 821 G C 1.651 176.623 174.900 0.120 0.000 1.183 821 G CA 1.089 46.271 45.100 0.137 0.000 0.776 821 G HN 0.275 nan 8.290 nan 0.000 0.552 822 N N -0.574 118.209 118.700 0.138 0.000 2.149 822 N HA -0.120 4.630 4.740 0.016 0.000 0.188 822 N C 1.739 177.320 175.510 0.118 0.000 1.019 822 N CA 1.003 54.115 53.050 0.103 0.000 0.857 822 N CB -0.417 38.119 38.487 0.082 0.000 0.997 822 N HN 0.481 nan 8.380 nan 0.000 0.426 823 Y N 0.974 121.290 120.300 0.028 0.000 2.206 823 Y HA 0.019 4.578 4.550 0.015 0.000 0.292 823 Y C 2.010 177.891 175.900 -0.032 0.000 1.123 823 Y CA 1.098 59.194 58.100 -0.007 0.000 1.142 823 Y CB -0.105 38.342 38.460 -0.022 0.000 1.006 823 Y HN -0.077 nan 8.280 nan 0.000 0.518 824 M N 0.806 120.450 119.600 0.074 0.000 3.980 824 M HA -0.228 4.261 4.480 0.016 0.000 0.309 824 M C 0.510 176.768 176.300 -0.069 0.000 1.141 824 M CA 1.630 56.915 55.300 -0.026 0.000 1.055 824 M CB -1.446 31.159 32.600 0.009 0.000 1.052 824 M HN 0.326 nan 8.290 nan 0.000 0.689 825 N N 2.784 121.464 118.700 -0.034 0.000 2.394 825 N HA 0.048 4.797 4.740 0.016 0.000 0.288 825 N C -0.467 175.020 175.510 -0.040 0.000 1.272 825 N CA 0.013 53.040 53.050 -0.039 0.000 1.004 825 N CB -0.111 38.362 38.487 -0.022 0.000 1.393 825 N HN 0.408 nan 8.380 nan 0.000 0.488 826 K N 1.303 121.661 120.400 -0.070 0.000 2.318 826 K HA 0.625 4.955 4.320 0.016 0.000 0.243 826 K C 0.789 177.363 176.600 -0.043 0.000 1.047 826 K CA 0.008 56.254 56.287 -0.068 0.000 0.937 826 K CB 0.803 33.234 32.500 -0.116 0.000 1.225 826 K HN 0.441 nan 8.250 nan 0.000 0.506 827 G N 0.098 108.878 108.800 -0.034 0.000 2.601 827 G HA2 -0.310 3.660 3.960 0.016 0.000 0.224 827 G HA3 -0.310 3.660 3.960 0.016 0.000 0.224 827 G C 0.183 175.080 174.900 -0.005 0.000 1.171 827 G CA 0.305 45.392 45.100 -0.021 0.000 1.009 827 G HN 0.744 nan 8.290 nan 0.000 0.589 828 Q N -0.061 119.739 119.800 0.000 0.000 2.319 828 Q HA 0.237 4.586 4.340 0.016 0.000 0.202 828 Q C 2.062 178.072 176.000 0.017 0.000 0.896 828 Q CA -0.046 55.763 55.803 0.011 0.000 0.942 828 Q CB 0.015 28.758 28.738 0.008 0.000 1.083 828 Q HN 0.393 nan 8.270 nan 0.000 0.510 829 R N -0.090 120.416 120.500 0.010 0.000 2.313 829 R HA 0.124 4.473 4.340 0.016 0.000 0.199 829 R C 0.540 176.855 176.300 0.026 0.000 0.958 829 R CA 0.662 56.771 56.100 0.014 0.000 1.047 829 R CB 0.493 30.794 30.300 0.001 0.000 0.955 829 R HN 0.319 nan 8.270 nan 0.000 0.481 830 G N -0.685 108.132 108.800 0.029 0.000 3.099 830 G HA2 0.084 4.053 3.960 0.016 0.000 0.151 830 G HA3 0.084 4.053 3.960 0.016 0.000 0.151 830 G C -0.247 174.689 174.900 0.060 0.000 1.265 830 G CA -0.426 44.698 45.100 0.040 0.000 0.981 830 G HN 0.241 nan 8.290 nan 0.000 0.601 831 N N -0.237 118.490 118.700 0.045 0.000 2.721 831 N HA -0.152 4.598 4.740 0.016 0.000 0.249 831 N C 0.353 175.937 175.510 0.123 0.000 1.072 831 N CA 0.745 53.827 53.050 0.053 0.000 0.710 831 N CB -1.302 37.245 38.487 0.100 0.000 0.993 831 N HN 0.879 nan 8.380 nan 0.000 0.547 832 A N -0.635 122.233 122.820 0.080 0.000 2.304 832 A HA 0.522 4.851 4.320 0.016 0.000 0.271 832 A C 0.511 178.134 177.584 0.064 0.000 1.091 832 A CA -0.038 52.099 52.037 0.166 0.000 0.812 832 A CB 0.425 19.516 19.000 0.151 0.000 1.056 832 A HN 0.263 nan 8.150 nan 0.000 0.489 833 Y N -0.188 120.113 120.300 0.002 0.000 2.471 833 Y HA 0.444 5.003 4.550 0.015 0.000 0.249 833 Y C 1.186 177.026 175.900 -0.100 0.000 1.116 833 Y CA 0.271 58.347 58.100 -0.039 0.000 1.240 833 Y CB 0.695 39.128 38.460 -0.044 0.000 1.251 833 Y HN 0.984 nan 8.280 nan 0.000 0.527 834 G N -0.197 108.629 108.800 0.043 0.000 2.451 834 G HA2 0.485 4.455 3.960 0.016 0.000 0.292 834 G HA3 0.485 4.455 3.960 0.016 0.000 0.292 834 G C -1.916 172.956 174.900 -0.046 0.000 1.427 834 G CA -0.663 44.335 45.100 -0.170 0.000 0.792 834 G HN -0.016 nan 8.290 nan 0.000 0.498 835 F N -1.824 118.118 119.950 -0.013 0.000 2.693 835 F HA 0.730 5.265 4.527 0.015 0.000 0.309 835 F C -0.484 175.307 175.800 -0.016 0.000 1.129 835 F CA -1.899 56.093 58.000 -0.012 0.000 0.948 835 F CB 1.041 40.031 39.000 -0.017 0.000 1.315 835 F HN 0.321 nan 8.300 nan 0.000 0.447 836 K N 3.333 123.918 120.400 0.308 0.000 2.447 836 K HA 0.147 4.476 4.320 0.016 0.000 0.281 836 K C 1.653 178.408 176.600 0.259 0.000 1.031 836 K CA 0.415 56.815 56.287 0.188 0.000 1.019 836 K CB 0.889 33.448 32.500 0.098 0.000 0.918 836 K HN 0.910 nan 8.250 nan 0.000 0.476 837 I N 0.498 121.163 120.570 0.158 0.000 2.181 837 I HA -0.396 3.783 4.170 0.016 0.000 0.247 837 I C 2.095 178.174 176.117 -0.062 0.000 1.081 837 I CA 2.112 63.456 61.300 0.074 0.000 1.340 837 I CB -0.903 36.991 38.000 -0.176 0.000 1.036 837 I HN 0.573 nan 8.210 nan 0.000 0.417 838 S N 1.149 116.794 115.700 -0.092 0.000 2.423 838 S HA -0.234 4.245 4.470 0.016 0.000 0.238 838 S C 1.950 176.485 174.600 -0.108 0.000 1.028 838 S CA 1.776 59.909 58.200 -0.112 0.000 1.000 838 S CB -1.052 62.108 63.200 -0.066 0.000 0.797 838 S HN 0.616 nan 8.310 nan 0.000 0.487 839 S N 2.031 117.678 115.700 -0.090 0.000 2.402 839 S HA 0.006 4.486 4.470 0.016 0.000 0.233 839 S C 1.689 176.122 174.600 -0.279 0.000 1.030 839 S CA 1.387 59.464 58.200 -0.206 0.000 1.003 839 S CB -0.662 62.308 63.200 -0.383 0.000 0.813 839 S HN 0.533 nan 8.310 nan 0.000 0.477 840 L N 1.688 122.727 121.223 -0.307 0.000 2.021 840 L HA -0.188 4.161 4.340 0.016 0.000 0.215 840 L C 1.518 178.268 176.870 -0.199 0.000 1.074 840 L CA 1.105 55.657 54.840 -0.480 0.000 0.760 840 L CB -0.643 40.853 42.059 -0.939 0.000 0.889 840 L HN 0.332 nan 8.230 nan 0.000 0.433 841 N N 0.233 118.877 118.700 -0.093 0.000 2.485 841 N HA -0.061 4.689 4.740 0.016 0.000 0.199 841 N C 0.961 176.471 175.510 -0.001 0.000 1.236 841 N CA 0.659 53.728 53.050 0.031 0.000 0.852 841 N CB 0.239 38.744 38.487 0.029 0.000 1.018 841 N HN 0.432 nan 8.380 nan 0.000 0.457 842 K N -0.188 120.185 120.400 -0.045 0.000 2.477 842 K HA 0.320 4.650 4.320 0.016 0.000 0.208 842 K C 1.514 178.091 176.600 -0.039 0.000 1.117 842 K CA -0.152 56.109 56.287 -0.044 0.000 1.039 842 K CB 0.830 33.289 32.500 -0.068 0.000 0.937 842 K HN 0.022 nan 8.250 nan 0.000 0.570 843 I N 1.077 121.630 120.570 -0.028 0.000 2.142 843 I HA -0.247 3.932 4.170 0.016 0.000 0.240 843 I C 2.286 178.413 176.117 0.016 0.000 1.078 843 I CA 1.483 62.783 61.300 -0.000 0.000 1.343 843 I CB -0.389 37.643 38.000 0.053 0.000 1.046 843 I HN 0.092 nan 8.210 nan 0.000 0.405 844 A N 0.320 123.149 122.820 0.015 0.000 2.186 844 A HA -0.224 4.105 4.320 0.016 0.000 0.219 844 A C 1.797 179.377 177.584 -0.007 0.000 1.159 844 A CA 1.716 53.741 52.037 -0.021 0.000 0.680 844 A CB -0.612 18.361 19.000 -0.045 0.000 0.787 844 A HN 0.423 nan 8.150 nan 0.000 0.467 845 D N -0.150 120.248 120.400 -0.002 0.000 2.224 845 D HA -0.041 4.608 4.640 0.016 0.000 0.205 845 D C 0.246 176.546 176.300 0.000 0.000 0.965 845 D CA 0.960 54.959 54.000 -0.001 0.000 0.852 845 D CB -0.310 40.485 40.800 -0.008 0.000 0.947 845 D HN 0.288 nan 8.370 nan 0.000 0.494 846 T N 3.326 117.880 114.554 0.000 0.000 2.743 846 T HA 0.083 4.442 4.350 0.016 0.000 0.290 846 T C 0.503 175.209 174.700 0.010 0.000 0.908 846 T CA -0.340 61.760 62.100 -0.000 0.000 1.092 846 T CB 0.838 69.705 68.868 -0.002 0.000 0.882 846 T HN -0.182 nan 8.240 nan 0.000 0.531 847 K N 2.227 122.633 120.400 0.011 0.000 2.185 847 K HA 0.328 4.657 4.320 0.016 0.000 0.271 847 K C 0.774 177.384 176.600 0.017 0.000 1.013 847 K CA -0.384 55.918 56.287 0.026 0.000 0.943 847 K CB 1.344 33.859 32.500 0.025 0.000 0.998 847 K HN 0.534 nan 8.250 nan 0.000 0.468 848 S N 0.432 116.155 115.700 0.037 0.000 2.589 848 S HA -0.001 4.478 4.470 0.016 0.000 0.265 848 S C 1.392 175.997 174.600 0.010 0.000 1.342 848 S CA 0.236 58.448 58.200 0.021 0.000 1.005 848 S CB 0.446 63.680 63.200 0.056 0.000 0.909 848 S HN 0.618 nan 8.310 nan 0.000 0.555 849 S N 3.211 118.909 115.700 -0.004 0.000 2.421 849 S HA 0.025 4.505 4.470 0.016 0.000 0.224 849 S C 1.849 176.453 174.600 0.006 0.000 1.035 849 S CA 0.121 58.318 58.200 -0.005 0.000 0.953 849 S CB -0.397 62.792 63.200 -0.017 0.000 0.810 849 S HN 0.659 nan 8.310 nan 0.000 0.497 850 I N 2.289 122.867 120.570 0.014 0.000 2.163 850 I HA 0.138 4.317 4.170 0.016 0.000 0.240 850 I C 0.456 176.587 176.117 0.023 0.000 1.081 850 I CA 1.233 62.545 61.300 0.021 0.000 1.353 850 I CB -1.116 36.902 38.000 0.031 0.000 1.054 850 I HN 0.385 nan 8.210 nan 0.000 0.407 851 D N -0.073 120.347 120.400 0.033 0.000 2.896 851 D HA 0.158 4.808 4.640 0.016 0.000 0.241 851 D C 0.579 176.905 176.300 0.042 0.000 1.188 851 D CA -0.498 53.522 54.000 0.033 0.000 0.879 851 D CB 1.489 42.308 40.800 0.033 0.000 1.553 851 D HN 0.138 nan 8.370 nan 0.000 0.515 852 K N 2.016 122.437 120.400 0.036 0.000 2.589 852 K HA 0.090 4.420 4.320 0.016 0.000 0.192 852 K C 0.169 176.804 176.600 0.059 0.000 1.029 852 K CA 0.538 56.850 56.287 0.041 0.000 1.031 852 K CB 0.110 32.628 32.500 0.029 0.000 0.821 852 K HN 0.143 nan 8.250 nan 0.000 0.502 853 N N 0.624 119.363 118.700 0.065 0.000 2.348 853 N HA 0.122 4.872 4.740 0.016 0.000 0.183 853 N C 0.073 175.666 175.510 0.139 0.000 1.094 853 N CA 0.079 53.177 53.050 0.080 0.000 0.885 853 N CB 0.699 39.206 38.487 0.034 0.000 1.065 853 N HN 0.179 nan 8.380 nan 0.000 0.472 854 I N 1.962 122.612 120.570 0.134 0.000 2.308 854 I HA 0.032 4.211 4.170 0.016 0.000 0.293 854 I C 0.519 176.808 176.117 0.287 0.000 1.078 854 I CA 0.195 61.631 61.300 0.226 0.000 1.292 854 I CB 0.720 38.807 38.000 0.144 0.000 1.423 854 I HN -0.141 nan 8.210 nan 0.000 0.493 855 T N 4.954 119.774 114.554 0.443 0.000 2.874 855 T HA 0.142 4.501 4.350 0.016 0.000 0.281 855 T C 0.934 175.711 174.700 0.128 0.000 0.994 855 T CA -0.584 61.602 62.100 0.144 0.000 1.015 855 T CB 1.071 69.907 68.868 -0.052 0.000 1.028 855 T HN 0.479 nan 8.240 nan 0.000 0.523 856 L N 3.765 125.042 121.223 0.089 0.000 2.261 856 L HA 0.062 4.412 4.340 0.016 0.000 0.216 856 L C 2.012 179.004 176.870 0.202 0.000 1.114 856 L CA 1.467 56.397 54.840 0.151 0.000 0.777 856 L CB -0.856 41.268 42.059 0.109 0.000 0.910 856 L HN 0.701 nan 8.230 nan 0.000 0.440 857 L N -1.665 119.594 121.223 0.059 0.000 2.027 857 L HA -0.200 4.149 4.340 0.016 0.000 0.206 857 L C 2.627 179.539 176.870 0.071 0.000 1.074 857 L CA 1.078 55.941 54.840 0.038 0.000 0.745 857 L CB -0.559 41.444 42.059 -0.094 0.000 0.898 857 L HN 0.403 nan 8.230 nan 0.000 0.433 858 H N -1.320 117.835 119.070 0.143 0.000 2.289 858 H HA -0.299 4.266 4.556 0.016 0.000 0.296 858 H C 2.010 177.435 175.328 0.161 0.000 1.091 858 H CA 2.318 58.437 56.048 0.118 0.000 1.274 858 H CB -0.936 28.888 29.762 0.103 0.000 1.364 858 H HN 0.402 nan 8.280 nan 0.000 0.490 859 Y N 1.115 121.558 120.300 0.238 0.000 2.128 859 Y HA -0.208 4.351 4.550 0.015 0.000 0.284 859 Y C 2.780 178.840 175.900 0.267 0.000 1.154 859 Y CA 1.092 59.320 58.100 0.214 0.000 1.149 859 Y CB -0.380 38.194 38.460 0.191 0.000 0.976 859 Y HN 0.093 nan 8.280 nan 0.000 0.505 860 L N 0.259 121.801 121.223 0.533 0.000 2.043 860 L HA -0.264 4.085 4.340 0.016 0.000 0.212 860 L C 2.175 179.138 176.870 0.155 0.000 1.075 860 L CA 2.010 57.065 54.840 0.359 0.000 0.752 860 L CB -0.804 41.375 42.059 0.201 0.000 0.891 860 L HN 0.452 nan 8.230 nan 0.000 0.432 861 I N -0.635 120.014 120.570 0.132 0.000 2.133 861 I HA -0.312 3.867 4.170 0.016 0.000 0.238 861 I C 2.443 178.583 176.117 0.038 0.000 1.074 861 I CA 1.625 62.968 61.300 0.072 0.000 1.342 861 I CB -0.567 37.476 38.000 0.072 0.000 1.053 861 I HN 0.257 nan 8.210 nan 0.000 0.404 862 T N 1.839 116.400 114.554 0.012 0.000 2.536 862 T HA -0.267 4.092 4.350 0.016 0.000 0.263 862 T C 1.846 176.499 174.700 -0.078 0.000 1.115 862 T CA 2.481 64.544 62.100 -0.061 0.000 1.180 862 T CB -0.592 68.184 68.868 -0.153 0.000 0.864 862 T HN 0.499 nan 8.240 nan 0.000 0.419 863 I N 0.400 120.894 120.570 -0.127 0.000 2.394 863 I HA -0.005 4.174 4.170 0.016 0.000 0.251 863 I C 2.348 178.497 176.117 0.053 0.000 1.136 863 I CA 0.898 62.166 61.300 -0.052 0.000 1.425 863 I CB -0.726 37.259 38.000 -0.025 0.000 1.079 863 I HN 0.083 nan 8.210 nan 0.000 0.425 864 V N 1.576 121.541 119.914 0.086 0.000 2.332 864 V HA -0.286 3.844 4.120 0.016 0.000 0.248 864 V C 2.539 178.702 176.094 0.115 0.000 1.055 864 V CA 2.539 64.923 62.300 0.140 0.000 1.038 864 V CB -0.578 31.297 31.823 0.087 0.000 0.651 864 V HN 0.622 nan 8.190 nan 0.000 0.450 865 E N 0.142 120.374 120.200 0.054 0.000 2.118 865 E HA -0.214 4.145 4.350 0.016 0.000 0.195 865 E C 1.417 178.021 176.600 0.007 0.000 0.992 865 E CA 1.660 58.078 56.400 0.031 0.000 0.804 865 E CB -0.310 29.396 29.700 0.010 0.000 0.741 865 E HN 0.751 nan 8.360 nan 0.000 0.458 866 N N 0.132 118.824 118.700 -0.014 0.000 2.313 866 N HA 0.079 4.828 4.740 0.016 0.000 0.207 866 N C 0.566 176.024 175.510 -0.087 0.000 1.141 866 N CA 0.086 53.110 53.050 -0.044 0.000 0.830 866 N CB 0.456 38.915 38.487 -0.047 0.000 1.008 866 N HN 0.013 nan 8.380 nan 0.000 0.481 867 K N -0.472 119.854 120.400 -0.123 0.000 2.600 867 K HA 0.107 4.437 4.320 0.016 0.000 0.210 867 K C -0.859 175.367 176.600 -0.623 0.000 1.650 867 K CA 0.089 56.166 56.287 -0.351 0.000 1.024 867 K CB 0.942 33.223 32.500 -0.364 0.000 1.370 867 K HN 0.062 nan 8.250 nan 0.000 0.619 868 Y N 0.236 120.534 120.300 -0.003 0.000 2.542 868 Y HA 0.191 4.750 4.550 0.016 0.000 0.316 868 Y C -2.446 173.451 175.900 -0.005 0.000 1.107 868 Y CA -1.472 56.626 58.100 -0.004 0.000 1.233 868 Y CB 1.515 39.972 38.460 -0.006 0.000 1.111 868 Y HN -0.062 nan 8.280 nan 0.000 0.613 869 P HA -0.182 nan 4.420 nan 0.000 0.221 869 P C 1.763 179.097 177.300 0.057 0.000 1.150 869 P CA 1.833 64.967 63.100 0.056 0.000 0.800 869 P CB 0.310 32.023 31.700 0.022 0.000 0.787 870 S N -0.786 114.957 115.700 0.072 0.000 2.400 870 S HA -0.154 4.326 4.470 0.016 0.000 0.232 870 S C 1.920 176.546 174.600 0.043 0.000 1.025 870 S CA 1.449 59.680 58.200 0.051 0.000 0.993 870 S CB -1.848 61.385 63.200 0.055 0.000 0.808 870 S HN -0.024 nan 8.310 nan 0.000 0.478 871 V N 1.960 121.909 119.914 0.059 0.000 2.828 871 V HA -0.103 4.026 4.120 0.016 0.000 0.260 871 V C 2.420 178.533 176.094 0.032 0.000 1.101 871 V CA 1.091 63.417 62.300 0.043 0.000 1.123 871 V CB -0.966 30.891 31.823 0.057 0.000 0.704 871 V HN 0.440 nan 8.190 nan 0.000 0.493 872 L N 0.359 121.600 121.223 0.030 0.000 2.127 872 L HA -0.122 4.228 4.340 0.016 0.000 0.211 872 L C 1.753 178.628 176.870 0.008 0.000 1.089 872 L CA 1.701 56.550 54.840 0.016 0.000 0.757 872 L CB -1.640 40.427 42.059 0.013 0.000 0.899 872 L HN 0.419 nan 8.230 nan 0.000 0.434 873 N N -0.282 118.425 118.700 0.010 0.000 2.551 873 N HA -0.087 4.662 4.740 0.016 0.000 0.199 873 N C 1.435 176.946 175.510 0.001 0.000 1.277 873 N CA 0.034 53.086 53.050 0.005 0.000 0.870 873 N CB -0.118 38.373 38.487 0.006 0.000 1.028 873 N HN 0.126 nan 8.380 nan 0.000 0.452 874 L N 0.749 121.973 121.223 0.003 0.000 1.948 874 L HA -0.125 4.225 4.340 0.016 0.000 0.212 874 L C 1.210 178.075 176.870 -0.009 0.000 1.074 874 L CA 1.829 56.670 54.840 0.002 0.000 0.753 874 L CB -0.874 41.193 42.059 0.013 0.000 0.888 874 L HN 0.152 nan 8.230 nan 0.000 0.432 875 N N -0.181 118.511 118.700 -0.013 0.000 2.192 875 N HA -0.224 4.526 4.740 0.016 0.000 0.188 875 N C 1.522 177.022 175.510 -0.017 0.000 1.013 875 N CA 1.709 54.749 53.050 -0.017 0.000 0.863 875 N CB -0.266 38.209 38.487 -0.019 0.000 0.990 875 N HN 0.582 nan 8.380 nan 0.000 0.430 876 E N 0.786 120.978 120.200 -0.013 0.000 2.031 876 E HA -0.195 4.164 4.350 0.016 0.000 0.193 876 E C 1.210 177.801 176.600 -0.015 0.000 0.994 876 E CA 1.317 57.709 56.400 -0.013 0.000 0.800 876 E CB -0.306 29.390 29.700 -0.008 0.000 0.752 876 E HN 0.688 nan 8.360 nan 0.000 0.447 877 E N 0.889 121.080 120.200 -0.015 0.000 2.494 877 E HA 0.008 4.367 4.350 0.016 0.000 0.193 877 E C 0.819 177.401 176.600 -0.030 0.000 1.074 877 E CA 0.226 56.615 56.400 -0.017 0.000 0.867 877 E CB 0.082 29.775 29.700 -0.011 0.000 0.924 877 E HN 0.261 nan 8.360 nan 0.000 0.502 878 L N 2.006 123.206 121.223 -0.037 0.000 3.291 878 L HA 0.288 4.638 4.340 0.016 0.000 0.307 878 L C 1.753 178.596 176.870 -0.044 0.000 1.303 878 L CA -0.501 54.306 54.840 -0.055 0.000 0.949 878 L CB 0.350 42.368 42.059 -0.070 0.000 1.375 878 L HN 0.084 nan 8.230 nan 0.000 0.596 879 R N -0.959 119.518 120.500 -0.039 0.000 2.096 879 R HA -0.116 4.234 4.340 0.016 0.000 0.235 879 R C 0.276 176.547 176.300 -0.048 0.000 1.127 879 R CA 1.401 57.479 56.100 -0.036 0.000 0.968 879 R CB -0.208 30.074 30.300 -0.030 0.000 0.861 879 R HN 0.237 nan 8.270 nan 0.000 0.440 880 D N 0.807 121.166 120.400 -0.068 0.000 2.349 880 D HA 0.131 4.781 4.640 0.016 0.000 0.224 880 D C 1.839 178.054 176.300 -0.142 0.000 1.029 880 D CA 0.193 54.133 54.000 -0.099 0.000 0.879 880 D CB 0.090 40.822 40.800 -0.113 0.000 0.906 880 D HN 0.306 nan 8.370 nan 0.000 0.528 881 I N 1.154 121.659 120.570 -0.108 0.000 2.252 881 I HA -0.159 4.020 4.170 0.016 0.000 0.245 881 I C -0.646 175.451 176.117 -0.033 0.000 1.102 881 I CA 1.003 62.248 61.300 -0.093 0.000 1.385 881 I CB -0.957 37.052 38.000 0.014 0.000 1.064 881 I HN -0.049 nan 8.210 nan 0.000 0.414 882 P HA -0.137 nan 4.420 nan 0.000 0.221 882 P C 1.071 178.363 177.300 -0.013 0.000 1.150 882 P CA 0.978 64.084 63.100 0.010 0.000 0.800 882 P CB 0.030 31.736 31.700 0.009 0.000 0.787 883 Q N -1.073 118.699 119.800 -0.047 0.000 2.294 883 Q HA 0.328 4.678 4.340 0.016 0.000 0.256 883 Q C 0.716 176.658 176.000 -0.097 0.000 0.907 883 Q CA -0.092 55.677 55.803 -0.058 0.000 0.954 883 Q CB -0.349 28.353 28.738 -0.060 0.000 1.102 883 Q HN 0.129 nan 8.270 nan 0.000 0.429 884 A N -1.734 121.022 122.820 -0.106 0.000 2.414 884 A HA 0.329 4.658 4.320 0.016 0.000 0.165 884 A C 1.404 178.973 177.584 -0.025 0.000 1.718 884 A CA 0.529 52.459 52.037 -0.179 0.000 1.268 884 A CB -0.158 18.550 19.000 -0.486 0.000 1.547 884 A HN 0.216 nan 8.150 nan 0.000 0.462 885 A N 0.499 123.354 122.820 0.059 0.000 2.206 885 A HA 0.123 4.452 4.320 0.016 0.000 0.211 885 A C 1.730 179.375 177.584 0.101 0.000 1.158 885 A CA 1.437 53.580 52.037 0.175 0.000 0.761 885 A CB -0.313 18.788 19.000 0.169 0.000 0.801 885 A HN 0.448 nan 8.150 nan 0.000 0.473 886 K N -0.586 119.841 120.400 0.047 0.000 2.202 886 K HA 0.136 4.465 4.320 0.016 0.000 0.201 886 K C 0.106 176.718 176.600 0.020 0.000 1.051 886 K CA 0.154 56.458 56.287 0.028 0.000 0.977 886 K CB 0.058 32.563 32.500 0.008 0.000 0.792 886 K HN 0.217 nan 8.250 nan 0.000 0.469 887 V N 3.601 123.518 119.914 0.004 0.000 2.509 887 V HA -0.100 4.030 4.120 0.016 0.000 0.297 887 V C -0.011 176.082 176.094 -0.002 0.000 1.014 887 V CA 0.115 62.408 62.300 -0.012 0.000 1.127 887 V CB -0.084 31.714 31.823 -0.042 0.000 0.925 887 V HN 0.269 nan 8.190 nan 0.000 0.480 888 N N 4.629 123.327 118.700 -0.003 0.000 2.527 888 N HA 0.229 4.978 4.740 0.016 0.000 0.236 888 N C 0.631 176.135 175.510 -0.010 0.000 0.999 888 N CA -0.495 52.556 53.050 0.003 0.000 0.935 888 N CB 1.097 39.592 38.487 0.012 0.000 1.132 888 N HN 0.660 nan 8.380 nan 0.000 0.511 889 M N 2.659 122.243 119.600 -0.026 0.000 2.195 889 M HA -0.164 4.325 4.480 0.016 0.000 0.260 889 M C 1.167 177.466 176.300 -0.002 0.000 1.066 889 M CA 1.760 57.041 55.300 -0.031 0.000 1.089 889 M CB -0.420 32.151 32.600 -0.049 0.000 1.377 889 M HN 0.569 nan 8.290 nan 0.000 0.411 890 T N -0.137 114.422 114.554 0.009 0.000 2.520 890 T HA -0.232 4.127 4.350 0.016 0.000 0.258 890 T C 1.597 176.308 174.700 0.018 0.000 1.125 890 T CA 1.772 63.883 62.100 0.018 0.000 1.206 890 T CB -0.556 68.325 68.868 0.021 0.000 0.864 890 T HN 0.557 nan 8.240 nan 0.000 0.400 891 E N 0.699 120.909 120.200 0.016 0.000 2.169 891 E HA -0.202 4.158 4.350 0.016 0.000 0.202 891 E C 2.208 178.818 176.600 0.017 0.000 1.016 891 E CA 1.091 57.501 56.400 0.017 0.000 0.817 891 E CB -0.305 29.404 29.700 0.014 0.000 0.736 891 E HN 0.421 nan 8.360 nan 0.000 0.462 892 L N 0.876 122.104 121.223 0.008 0.000 1.989 892 L HA -0.237 4.112 4.340 0.016 0.000 0.211 892 L C 2.071 178.953 176.870 0.021 0.000 1.071 892 L CA 1.950 56.794 54.840 0.006 0.000 0.749 892 L CB -0.317 41.735 42.059 -0.011 0.000 0.890 892 L HN 0.145 nan 8.230 nan 0.000 0.431 893 D N -0.141 120.272 120.400 0.023 0.000 2.221 893 D HA -0.195 4.455 4.640 0.016 0.000 0.204 893 D C 2.115 178.445 176.300 0.049 0.000 0.982 893 D CA 1.158 55.180 54.000 0.037 0.000 0.857 893 D CB 0.133 40.953 40.800 0.032 0.000 0.934 893 D HN 0.453 nan 8.370 nan 0.000 0.475 894 K N 0.649 121.074 120.400 0.042 0.000 1.984 894 K HA -0.100 4.230 4.320 0.016 0.000 0.209 894 K C 2.068 178.704 176.600 0.060 0.000 1.046 894 K CA 0.855 57.171 56.287 0.047 0.000 0.934 894 K CB -0.052 32.471 32.500 0.039 0.000 0.717 894 K HN 0.189 nan 8.250 nan 0.000 0.438 895 E N 1.044 121.276 120.200 0.053 0.000 2.114 895 E HA -0.240 4.120 4.350 0.016 0.000 0.199 895 E C 2.036 178.694 176.600 0.096 0.000 1.008 895 E CA 1.098 57.534 56.400 0.060 0.000 0.810 895 E CB -0.295 29.426 29.700 0.035 0.000 0.739 895 E HN 0.265 nan 8.360 nan 0.000 0.456 896 I N 1.456 122.090 120.570 0.106 0.000 2.226 896 I HA -0.187 3.992 4.170 0.016 0.000 0.245 896 I C 2.393 178.630 176.117 0.201 0.000 1.100 896 I CA 1.051 62.461 61.300 0.182 0.000 1.374 896 I CB -0.917 37.169 38.000 0.143 0.000 1.057 896 I HN 0.006 nan 8.210 nan 0.000 0.413 897 S N 0.383 116.160 115.700 0.128 0.000 2.355 897 S HA -0.139 4.340 4.470 0.016 0.000 0.222 897 S C 1.979 176.624 174.600 0.076 0.000 1.031 897 S CA 1.771 60.029 58.200 0.098 0.000 0.993 897 S CB -0.353 62.887 63.200 0.068 0.000 0.859 897 S HN 0.461 nan 8.310 nan 0.000 0.453 898 T N 2.945 117.552 114.554 0.088 0.000 2.760 898 T HA -0.077 4.282 4.350 0.016 0.000 0.269 898 T C 1.642 176.439 174.700 0.162 0.000 1.047 898 T CA 1.015 63.177 62.100 0.104 0.000 1.139 898 T CB -0.410 68.529 68.868 0.119 0.000 0.855 898 T HN 0.240 nan 8.240 nan 0.000 0.471 899 L N 0.156 121.478 121.223 0.166 0.000 2.044 899 L HA -0.004 4.345 4.340 0.016 0.000 0.205 899 L C 2.887 179.697 176.870 -0.101 0.000 1.075 899 L CA 1.268 56.225 54.840 0.195 0.000 0.747 899 L CB -0.423 41.727 42.059 0.152 0.000 0.903 899 L HN 0.175 nan 8.230 nan 0.000 0.435 900 R N 0.305 120.679 120.500 -0.211 0.000 2.062 900 R HA -0.169 4.181 4.340 0.016 0.000 0.231 900 R C 2.558 178.752 176.300 -0.175 0.000 1.136 900 R CA 1.960 57.887 56.100 -0.287 0.000 0.948 900 R CB -0.266 30.036 30.300 0.004 0.000 0.845 900 R HN 0.411 nan 8.270 nan 0.000 0.430 901 S N -0.231 115.408 115.700 -0.102 0.000 2.348 901 S HA -0.067 4.413 4.470 0.016 0.000 0.221 901 S C 2.260 176.719 174.600 -0.235 0.000 1.033 901 S CA 1.003 59.133 58.200 -0.116 0.000 1.010 901 S CB -1.186 61.976 63.200 -0.064 0.000 0.891 901 S HN 0.553 nan 8.310 nan 0.000 0.442 902 G N 1.734 110.342 108.800 -0.320 0.000 2.469 902 G HA2 -0.131 3.839 3.960 0.016 0.000 0.220 902 G HA3 -0.131 3.839 3.960 0.016 0.000 0.220 902 G C 1.454 175.645 174.900 -1.182 0.000 1.136 902 G CA 0.956 45.591 45.100 -0.775 0.000 0.759 902 G HN 0.463 nan 8.290 nan 0.000 0.562 903 L N -0.458 120.303 121.223 -0.769 0.000 2.056 903 L HA -0.013 4.336 4.340 0.016 0.000 0.207 903 L C 3.006 179.723 176.870 -0.255 0.000 1.078 903 L CA 1.103 55.702 54.840 -0.402 0.000 0.749 903 L CB -0.256 41.693 42.059 -0.183 0.000 0.901 903 L HN 0.135 nan 8.230 nan 0.000 0.433 904 K N 0.053 120.322 120.400 -0.218 0.000 2.009 904 K HA -0.203 4.127 4.320 0.016 0.000 0.210 904 K C 2.015 178.549 176.600 -0.111 0.000 1.049 904 K CA 1.683 57.897 56.287 -0.122 0.000 0.929 904 K CB -0.324 32.117 32.500 -0.098 0.000 0.714 904 K HN 0.351 nan 8.250 nan 0.000 0.440 905 A N 0.673 123.392 122.820 -0.167 0.000 1.908 905 A HA -0.131 4.198 4.320 0.016 0.000 0.218 905 A C 2.446 179.990 177.584 -0.067 0.000 1.181 905 A CA 1.796 53.760 52.037 -0.123 0.000 0.627 905 A CB -0.626 18.276 19.000 -0.162 0.000 0.818 905 A HN 0.122 nan 8.150 nan 0.000 0.445 906 V N -0.316 119.530 119.914 -0.112 0.000 2.427 906 V HA -0.250 3.880 4.120 0.016 0.000 0.248 906 V C 2.458 178.621 176.094 0.116 0.000 1.051 906 V CA 2.291 64.618 62.300 0.045 0.000 1.048 906 V CB -0.695 31.182 31.823 0.089 0.000 0.666 906 V HN 0.722 nan 8.190 nan 0.000 0.456 907 E N -0.117 120.112 120.200 0.048 0.000 2.051 907 E HA -0.198 4.161 4.350 0.016 0.000 0.192 907 E C 2.306 178.958 176.600 0.086 0.000 0.991 907 E CA 1.807 58.246 56.400 0.065 0.000 0.799 907 E CB -0.142 29.570 29.700 0.019 0.000 0.748 907 E HN 0.580 nan 8.360 nan 0.000 0.449 908 T N 0.379 114.969 114.554 0.060 0.000 2.674 908 T HA -0.204 4.156 4.350 0.016 0.000 0.265 908 T C 1.701 176.475 174.700 0.123 0.000 1.039 908 T CA 1.621 63.764 62.100 0.071 0.000 1.150 908 T CB -0.291 68.596 68.868 0.032 0.000 0.864 908 T HN 0.172 nan 8.240 nan 0.000 0.427 909 E N 0.850 121.129 120.200 0.132 0.000 2.153 909 E HA -0.092 4.268 4.350 0.016 0.000 0.194 909 E C 1.930 178.657 176.600 0.212 0.000 0.988 909 E CA 0.623 57.114 56.400 0.150 0.000 0.811 909 E CB -0.541 29.246 29.700 0.145 0.000 0.746 909 E HN 0.348 nan 8.360 nan 0.000 0.466 910 L N 1.209 122.626 121.223 0.323 0.000 1.976 910 L HA -0.146 4.204 4.340 0.016 0.000 0.209 910 L C 2.305 179.290 176.870 0.192 0.000 1.071 910 L CA 2.518 57.587 54.840 0.380 0.000 0.746 910 L CB -1.005 41.216 42.059 0.269 0.000 0.890 910 L HN 0.299 nan 8.230 nan 0.000 0.432 911 E N -1.634 118.647 120.200 0.135 0.000 2.070 911 E HA -0.341 4.019 4.350 0.016 0.000 0.197 911 E C 2.242 178.862 176.600 0.034 0.000 1.004 911 E CA 2.003 58.447 56.400 0.073 0.000 0.805 911 E CB -0.484 29.257 29.700 0.068 0.000 0.744 911 E HN 0.650 nan 8.360 nan 0.000 0.451 912 Y N 1.288 121.573 120.300 -0.025 0.000 2.049 912 Y HA -0.260 4.299 4.550 0.016 0.000 0.277 912 Y C 2.411 178.223 175.900 -0.147 0.000 1.143 912 Y CA 2.131 60.181 58.100 -0.083 0.000 1.115 912 Y CB -0.430 37.974 38.460 -0.094 0.000 0.975 912 Y HN 0.027 nan 8.280 nan 0.000 0.487 913 Q N 0.783 120.490 119.800 -0.155 0.000 2.308 913 Q HA -0.230 4.119 4.340 0.016 0.000 0.209 913 Q C 2.104 177.982 176.000 -0.203 0.000 0.985 913 Q CA 1.700 57.340 55.803 -0.272 0.000 0.881 913 Q CB -0.317 28.260 28.738 -0.268 0.000 0.917 913 Q HN 0.579 nan 8.270 nan 0.000 0.443 914 K N 0.483 120.811 120.400 -0.120 0.000 2.228 914 K HA -0.038 4.292 4.320 0.016 0.000 0.202 914 K C 1.275 177.795 176.600 -0.133 0.000 1.051 914 K CA 0.952 57.197 56.287 -0.070 0.000 0.960 914 K CB 0.215 32.709 32.500 -0.010 0.000 0.743 914 K HN 0.108 nan 8.250 nan 0.000 0.458 915 S N 0.750 116.312 115.700 -0.230 0.000 2.677 915 S HA 0.167 4.646 4.470 0.016 0.000 0.246 915 S C -0.189 174.233 174.600 -0.297 0.000 1.005 915 S CA -0.602 57.461 58.200 -0.228 0.000 1.062 915 S CB 0.215 63.282 63.200 -0.221 0.000 0.778 915 S HN 0.086 nan 8.310 nan 0.000 0.461 916 Q N 1.587 121.219 119.800 -0.280 0.000 2.323 916 Q HA 0.446 4.795 4.340 0.016 0.000 0.271 916 Q C -2.965 172.953 176.000 -0.137 0.000 1.048 916 Q CA -1.937 53.717 55.803 -0.249 0.000 0.792 916 Q CB 1.914 30.450 28.738 -0.336 0.000 1.280 916 Q HN 0.206 nan 8.270 nan 0.000 0.441 917 P HA 0.016 nan 4.420 nan 0.000 0.264 917 P C -2.189 175.085 177.300 -0.044 0.000 1.183 917 P CA -0.468 62.597 63.100 -0.058 0.000 0.763 917 P CB -0.118 31.555 31.700 -0.045 0.000 0.807 918 P HA 0.012 nan 4.420 nan 0.000 0.270 918 P C -0.809 176.487 177.300 -0.006 0.000 1.221 918 P CA 0.226 63.318 63.100 -0.012 0.000 0.788 918 P CB 0.755 32.452 31.700 -0.005 0.000 0.904 919 Q N -0.363 119.440 119.800 0.005 0.000 2.426 919 Q HA 0.361 4.710 4.340 0.016 0.000 0.278 919 Q C -2.746 173.264 176.000 0.017 0.000 1.007 919 Q CA -1.735 54.073 55.803 0.009 0.000 0.850 919 Q CB 1.541 30.284 28.738 0.007 0.000 1.427 919 Q HN 0.288 nan 8.270 nan 0.000 0.391 920 P HA 0.146 nan 4.420 nan 0.000 0.270 920 P C 0.498 177.813 177.300 0.026 0.000 1.242 920 P CA 0.930 64.042 63.100 0.020 0.000 0.768 920 P CB 0.455 32.164 31.700 0.016 0.000 0.820 921 G N 3.014 111.832 108.800 0.030 0.000 2.213 921 G HA2 -0.224 3.745 3.960 0.016 0.000 0.236 921 G HA3 -0.224 3.745 3.960 0.016 0.000 0.236 921 G C 0.282 175.213 174.900 0.051 0.000 0.991 921 G CA -0.096 45.027 45.100 0.038 0.000 0.629 921 G HN 0.603 nan 8.290 nan 0.000 0.517 922 D N 0.964 121.397 120.400 0.053 0.000 2.517 922 D HA 0.308 4.958 4.640 0.016 0.000 0.220 922 D C 1.080 177.438 176.300 0.096 0.000 1.158 922 D CA -0.181 53.865 54.000 0.077 0.000 0.992 922 D CB 0.055 40.890 40.800 0.057 0.000 1.058 922 D HN 0.367 nan 8.370 nan 0.000 0.516 923 K N 2.925 123.384 120.400 0.100 0.000 2.520 923 K HA 0.021 4.350 4.320 0.016 0.000 0.205 923 K C 1.110 177.775 176.600 0.108 0.000 1.035 923 K CA -0.378 55.959 56.287 0.084 0.000 1.188 923 K CB -0.086 32.442 32.500 0.046 0.000 0.894 923 K HN 0.318 nan 8.250 nan 0.000 0.497 924 F N 0.314 120.274 119.950 0.017 0.000 1.997 924 F HA -0.299 4.237 4.527 0.015 0.000 0.296 924 F C 1.845 177.660 175.800 0.025 0.000 1.160 924 F CA 1.674 59.687 58.000 0.022 0.000 1.176 924 F CB -0.411 38.606 39.000 0.028 0.000 0.964 924 F HN -0.181 nan 8.300 nan 0.000 0.484 925 V N -0.169 119.983 119.914 0.396 0.000 2.313 925 V HA -0.396 3.734 4.120 0.016 0.000 0.253 925 V C 2.583 178.720 176.094 0.073 0.000 1.070 925 V CA 2.112 64.551 62.300 0.233 0.000 1.057 925 V CB -1.370 30.552 31.823 0.166 0.000 0.653 925 V HN 0.588 nan 8.190 nan 0.000 0.450 926 S N -0.438 115.294 115.700 0.052 0.000 2.354 926 S HA -0.189 4.290 4.470 0.016 0.000 0.219 926 S C 1.970 176.561 174.600 -0.015 0.000 1.035 926 S CA 2.150 60.361 58.200 0.018 0.000 1.037 926 S CB -0.322 62.891 63.200 0.021 0.000 0.956 926 S HN 0.314 nan 8.310 nan 0.000 0.428 927 V N 1.352 121.236 119.914 -0.051 0.000 2.332 927 V HA -0.105 4.024 4.120 0.016 0.000 0.248 927 V C 2.484 178.514 176.094 -0.107 0.000 1.055 927 V CA 1.841 64.090 62.300 -0.084 0.000 1.038 927 V CB -0.589 31.159 31.823 -0.125 0.000 0.651 927 V HN 0.462 nan 8.190 nan 0.000 0.450 928 V N -0.916 118.862 119.914 -0.227 0.000 2.649 928 V HA -0.136 3.994 4.120 0.016 0.000 0.248 928 V C 2.498 178.591 176.094 -0.001 0.000 1.054 928 V CA 1.776 63.959 62.300 -0.194 0.000 1.073 928 V CB -0.106 31.345 31.823 -0.619 0.000 0.699 928 V HN 0.516 nan 8.190 nan 0.000 0.463 929 S N -0.166 115.532 115.700 -0.003 0.000 2.370 929 S HA -0.290 4.190 4.470 0.016 0.000 0.226 929 S C 1.996 176.607 174.600 0.018 0.000 1.033 929 S CA 2.000 60.215 58.200 0.025 0.000 1.011 929 S CB -0.275 62.941 63.200 0.027 0.000 0.852 929 S HN 0.626 nan 8.310 nan 0.000 0.457 930 Q N 1.013 120.825 119.800 0.021 0.000 2.020 930 Q HA -0.101 4.248 4.340 0.016 0.000 0.202 930 Q C 1.749 177.768 176.000 0.033 0.000 0.982 930 Q CA 1.677 57.492 55.803 0.021 0.000 0.838 930 Q CB -0.888 27.864 28.738 0.024 0.000 0.899 930 Q HN 0.453 nan 8.270 nan 0.000 0.423 931 F N 0.689 120.585 119.950 -0.089 0.000 2.015 931 F HA -0.243 4.293 4.527 0.015 0.000 0.297 931 F C 1.987 177.725 175.800 -0.103 0.000 1.141 931 F CA 2.124 60.057 58.000 -0.111 0.000 1.192 931 F CB -0.832 38.073 39.000 -0.159 0.000 0.957 931 F HN 0.188 nan 8.300 nan 0.000 0.491 932 I N -0.108 120.296 120.570 -0.276 0.000 2.181 932 I HA -0.441 3.738 4.170 0.016 0.000 0.247 932 I C 2.282 178.249 176.117 -0.250 0.000 1.081 932 I CA 2.027 63.113 61.300 -0.357 0.000 1.340 932 I CB -1.060 36.894 38.000 -0.076 0.000 1.036 932 I HN 0.323 nan 8.210 nan 0.000 0.417 933 T N 0.545 115.023 114.554 -0.126 0.000 2.622 933 T HA -0.158 4.201 4.350 0.016 0.000 0.266 933 T C 1.997 176.667 174.700 -0.051 0.000 1.047 933 T CA 1.645 63.713 62.100 -0.053 0.000 1.159 933 T CB -0.383 68.468 68.868 -0.028 0.000 0.863 933 T HN 0.104 nan 8.240 nan 0.000 0.422 934 V N 1.712 121.563 119.914 -0.106 0.000 2.231 934 V HA -0.243 3.887 4.120 0.016 0.000 0.248 934 V C 2.870 178.934 176.094 -0.051 0.000 1.054 934 V CA 2.023 64.283 62.300 -0.067 0.000 1.015 934 V CB -1.307 30.476 31.823 -0.065 0.000 0.638 934 V HN 0.568 nan 8.190 nan 0.000 0.444 935 A N 0.491 123.076 122.820 -0.392 0.000 1.865 935 A HA -0.264 4.066 4.320 0.016 0.000 0.217 935 A C 2.565 180.122 177.584 -0.046 0.000 1.191 935 A CA 2.716 54.474 52.037 -0.465 0.000 0.623 935 A CB -1.068 16.862 19.000 -1.783 0.000 0.826 935 A HN 0.732 nan 8.150 nan 0.000 0.444 936 S N -1.635 114.000 115.700 -0.108 0.000 2.440 936 S HA -0.177 4.302 4.470 0.016 0.000 0.238 936 S C 1.714 176.414 174.600 0.167 0.000 1.010 936 S CA 1.558 59.798 58.200 0.067 0.000 0.972 936 S CB -0.612 62.603 63.200 0.024 0.000 0.774 936 S HN 0.529 nan 8.310 nan 0.000 0.501 937 F N 1.944 121.920 119.950 0.043 0.000 2.123 937 F HA 0.159 4.696 4.527 0.016 0.000 0.289 937 F C 2.625 178.479 175.800 0.089 0.000 1.099 937 F CA 1.348 59.379 58.000 0.051 0.000 1.234 937 F CB -0.651 38.358 39.000 0.016 0.000 1.034 937 F HN 0.170 nan 8.300 nan 0.000 0.479 938 S N 0.222 116.150 115.700 0.380 0.000 2.420 938 S HA -0.229 4.250 4.470 0.016 0.000 0.237 938 S C 1.734 176.435 174.600 0.168 0.000 1.023 938 S CA 1.587 59.951 58.200 0.273 0.000 0.991 938 S CB -0.697 62.690 63.200 0.312 0.000 0.792 938 S HN 0.484 nan 8.310 nan 0.000 0.488 939 F N 1.442 121.456 119.950 0.106 0.000 2.179 939 F HA 0.092 4.627 4.527 0.014 0.000 0.292 939 F C 2.590 178.370 175.800 -0.033 0.000 1.089 939 F CA 1.183 59.225 58.000 0.071 0.000 1.295 939 F CB -0.926 38.190 39.000 0.193 0.000 1.041 939 F HN 0.112 nan 8.300 nan 0.000 0.487 940 S N -0.034 115.629 115.700 -0.061 0.000 2.413 940 S HA -0.274 4.206 4.470 0.016 0.000 0.237 940 S C 1.994 176.388 174.600 -0.344 0.000 1.044 940 S CA 1.886 59.958 58.200 -0.215 0.000 1.024 940 S CB -0.748 62.325 63.200 -0.212 0.000 0.829 940 S HN 0.534 nan 8.310 nan 0.000 0.475 941 D N 0.102 120.292 120.400 -0.350 0.000 2.077 941 D HA -0.075 4.574 4.640 0.016 0.000 0.196 941 D C 2.112 178.233 176.300 -0.298 0.000 0.986 941 D CA 1.549 55.370 54.000 -0.299 0.000 0.829 941 D CB -0.304 40.359 40.800 -0.228 0.000 0.983 941 D HN 0.299 nan 8.370 nan 0.000 0.453 942 V N 1.154 120.858 119.914 -0.349 0.000 2.278 942 V HA -0.291 3.839 4.120 0.016 0.000 0.251 942 V C 2.476 178.319 176.094 -0.418 0.000 1.062 942 V CA 2.193 64.275 62.300 -0.363 0.000 1.038 942 V CB -0.672 30.899 31.823 -0.421 0.000 0.646 942 V HN 0.208 nan 8.190 nan 0.000 0.447 943 E N 0.151 119.961 120.200 -0.649 0.000 2.070 943 E HA -0.266 4.094 4.350 0.016 0.000 0.197 943 E C 1.946 178.393 176.600 -0.256 0.000 1.004 943 E CA 1.878 57.992 56.400 -0.477 0.000 0.805 943 E CB -0.215 29.194 29.700 -0.486 0.000 0.744 943 E HN 0.626 nan 8.360 nan 0.000 0.451 944 D N -0.206 120.054 120.400 -0.233 0.000 2.117 944 D HA -0.139 4.510 4.640 0.016 0.000 0.197 944 D C 2.070 178.297 176.300 -0.122 0.000 0.987 944 D CA 0.915 54.823 54.000 -0.154 0.000 0.829 944 D CB -0.157 40.555 40.800 -0.147 0.000 0.961 944 D HN 0.267 nan 8.370 nan 0.000 0.460 945 L N 0.246 121.389 121.223 -0.133 0.000 2.093 945 L HA -0.139 4.211 4.340 0.016 0.000 0.208 945 L C 2.417 179.237 176.870 -0.084 0.000 1.085 945 L CA 0.315 55.096 54.840 -0.098 0.000 0.755 945 L CB -0.427 41.573 42.059 -0.099 0.000 0.904 945 L HN 0.081 nan 8.230 nan 0.000 0.435 946 L N 0.864 122.025 121.223 -0.103 0.000 1.970 946 L HA -0.178 4.171 4.340 0.016 0.000 0.212 946 L C 2.733 179.574 176.870 -0.049 0.000 1.071 946 L CA 2.199 56.994 54.840 -0.075 0.000 0.751 946 L CB -1.023 40.984 42.059 -0.088 0.000 0.889 946 L HN 0.155 nan 8.230 nan 0.000 0.432 947 A N -0.813 121.973 122.820 -0.057 0.000 1.917 947 A HA -0.325 4.005 4.320 0.016 0.000 0.219 947 A C 2.342 179.911 177.584 -0.025 0.000 1.182 947 A CA 2.141 54.156 52.037 -0.036 0.000 0.633 947 A CB -0.862 18.110 19.000 -0.046 0.000 0.819 947 A HN 0.707 nan 8.150 nan 0.000 0.448 948 E N -0.277 119.902 120.200 -0.036 0.000 2.047 948 E HA -0.088 4.272 4.350 0.016 0.000 0.191 948 E C 2.131 178.728 176.600 -0.007 0.000 0.987 948 E CA 1.018 57.402 56.400 -0.027 0.000 0.799 948 E CB -0.280 29.397 29.700 -0.037 0.000 0.752 948 E HN 0.524 nan 8.360 nan 0.000 0.449 949 A N 1.118 123.934 122.820 -0.006 0.000 1.930 949 A HA -0.154 4.176 4.320 0.016 0.000 0.217 949 A C 2.081 179.706 177.584 0.069 0.000 1.175 949 A CA 1.489 53.537 52.037 0.019 0.000 0.627 949 A CB -0.316 18.677 19.000 -0.012 0.000 0.815 949 A HN 0.142 nan 8.150 nan 0.000 0.443 950 K N -0.542 119.889 120.400 0.052 0.000 2.097 950 K HA -0.152 4.178 4.320 0.016 0.000 0.205 950 K C 1.845 178.514 176.600 0.114 0.000 1.050 950 K CA 1.246 57.593 56.287 0.101 0.000 0.938 950 K CB -0.118 32.416 32.500 0.056 0.000 0.718 950 K HN 0.528 nan 8.250 nan 0.000 0.442 951 D N 0.727 121.157 120.400 0.050 0.000 2.078 951 D HA -0.164 4.486 4.640 0.016 0.000 0.193 951 D C 1.731 178.037 176.300 0.009 0.000 0.990 951 D CA 1.101 55.110 54.000 0.014 0.000 0.827 951 D CB 0.070 40.863 40.800 -0.012 0.000 0.975 951 D HN -0.029 nan 8.370 nan 0.000 0.451 952 L N 0.431 121.668 121.223 0.024 0.000 2.265 952 L HA -0.080 4.270 4.340 0.016 0.000 0.215 952 L C 2.135 179.064 176.870 0.098 0.000 1.117 952 L CA 0.812 55.658 54.840 0.010 0.000 0.782 952 L CB -1.157 40.918 42.059 0.026 0.000 0.914 952 L HN 0.107 nan 8.230 nan 0.000 0.441 953 F N 0.670 120.618 119.950 -0.004 0.000 2.074 953 F HA -0.213 4.322 4.527 0.014 0.000 0.293 953 F C 2.711 178.444 175.800 -0.112 0.000 1.116 953 F CA 1.894 59.895 58.000 0.001 0.000 1.212 953 F CB -0.981 38.029 39.000 0.018 0.000 0.998 953 F HN 0.259 nan 8.300 nan 0.000 0.471 954 T N -0.892 113.521 114.554 -0.236 0.000 2.685 954 T HA -0.350 4.009 4.350 0.016 0.000 0.268 954 T C 2.134 176.654 174.700 -0.299 0.000 1.034 954 T CA 2.005 63.889 62.100 -0.361 0.000 1.149 954 T CB -0.859 67.920 68.868 -0.148 0.000 0.860 954 T HN 0.480 nan 8.240 nan 0.000 0.449 955 K N 1.737 122.026 120.400 -0.184 0.000 2.002 955 K HA 0.010 4.340 4.320 0.016 0.000 0.209 955 K C 2.680 179.228 176.600 -0.088 0.000 1.048 955 K CA 1.315 57.510 56.287 -0.154 0.000 0.930 955 K CB -0.765 31.605 32.500 -0.217 0.000 0.714 955 K HN 0.407 nan 8.250 nan 0.000 0.438 956 A N 1.002 123.784 122.820 -0.065 0.000 1.908 956 A HA -0.109 4.221 4.320 0.016 0.000 0.218 956 A C 2.294 179.948 177.584 0.116 0.000 1.181 956 A CA 1.795 53.948 52.037 0.193 0.000 0.627 956 A CB -0.761 18.436 19.000 0.329 0.000 0.818 956 A HN 0.204 nan 8.150 nan 0.000 0.445 957 V N 0.216 119.815 119.914 -0.525 0.000 2.332 957 V HA -0.320 3.810 4.120 0.016 0.000 0.248 957 V C 2.434 178.436 176.094 -0.154 0.000 1.055 957 V CA 2.474 64.330 62.300 -0.740 0.000 1.038 957 V CB -0.754 30.406 31.823 -1.105 0.000 0.651 957 V HN 0.562 nan 8.190 nan 0.000 0.450 958 K N -0.789 119.551 120.400 -0.099 0.000 2.097 958 K HA -0.196 4.134 4.320 0.016 0.000 0.205 958 K C 2.220 178.905 176.600 0.143 0.000 1.050 958 K CA 1.518 57.808 56.287 0.006 0.000 0.938 958 K CB -0.315 32.176 32.500 -0.014 0.000 0.718 958 K HN 0.499 nan 8.250 nan 0.000 0.442 959 H N -0.668 118.505 119.070 0.172 0.000 2.489 959 H HA -0.077 4.488 4.556 0.015 0.000 0.293 959 H C 0.454 175.853 175.328 0.117 0.000 1.066 959 H CA 1.214 57.403 56.048 0.235 0.000 1.305 959 H CB 0.127 30.195 29.762 0.510 0.000 1.386 959 H HN 0.056 nan 8.280 nan 0.000 0.551 960 F N -1.218 118.812 119.950 0.133 0.000 2.668 960 F HA 0.303 4.840 4.527 0.017 0.000 0.301 960 F C 1.739 177.544 175.800 0.009 0.000 1.106 960 F CA 0.401 58.441 58.000 0.067 0.000 1.289 960 F CB 0.662 39.808 39.000 0.243 0.000 1.006 960 F HN 0.267 nan 8.300 nan 0.000 0.535 961 G N -0.364 108.480 108.800 0.074 0.000 2.179 961 G HA2 -0.250 3.720 3.960 0.016 0.000 0.260 961 G HA3 -0.250 3.720 3.960 0.016 0.000 0.260 961 G C 0.330 175.254 174.900 0.040 0.000 0.977 961 G CA -0.157 44.956 45.100 0.023 0.000 0.641 961 G HN 0.214 nan 8.290 nan 0.000 0.533 962 E N 1.143 121.385 120.200 0.071 0.000 2.383 962 E HA 0.245 4.605 4.350 0.016 0.000 0.264 962 E C 0.649 177.224 176.600 -0.042 0.000 1.050 962 E CA -0.301 56.112 56.400 0.021 0.000 0.896 962 E CB 0.564 30.276 29.700 0.020 0.000 0.982 962 E HN 0.404 nan 8.360 nan 0.000 0.424 963 E N 1.137 121.314 120.200 -0.038 0.000 2.414 963 E HA 0.037 4.396 4.350 0.016 0.000 0.263 963 E C 0.827 177.379 176.600 -0.080 0.000 1.000 963 E CA 0.202 56.574 56.400 -0.047 0.000 0.914 963 E CB 0.979 30.662 29.700 -0.028 0.000 0.948 963 E HN 0.582 nan 8.360 nan 0.000 0.444 964 A N 4.062 126.837 122.820 -0.075 0.000 2.794 964 A HA -0.265 4.064 4.320 0.016 0.000 0.272 964 A C 1.357 178.877 177.584 -0.108 0.000 0.904 964 A CA 2.131 54.116 52.037 -0.088 0.000 1.164 964 A CB -1.222 17.744 19.000 -0.055 0.000 0.570 964 A HN 0.707 nan 8.150 nan 0.000 0.443 965 G N -1.899 106.862 108.800 -0.066 0.000 3.882 965 G HA2 0.441 4.410 3.960 0.016 0.000 0.283 965 G HA3 0.441 4.410 3.960 0.016 0.000 0.283 965 G C 0.438 175.326 174.900 -0.020 0.000 1.283 965 G CA 0.069 45.141 45.100 -0.046 0.000 1.402 965 G HN 0.397 nan 8.290 nan 0.000 0.618 966 K N 0.163 120.543 120.400 -0.032 0.000 2.373 966 K HA 0.286 4.615 4.320 0.016 0.000 0.202 966 K C -0.437 176.168 176.600 0.009 0.000 1.025 966 K CA -0.426 55.857 56.287 -0.007 0.000 1.115 966 K CB 1.036 33.530 32.500 -0.010 0.000 0.858 966 K HN 0.395 nan 8.250 nan 0.000 0.525 967 I N 0.928 121.502 120.570 0.006 0.000 2.569 967 I HA 0.163 4.343 4.170 0.016 0.000 0.290 967 I C -0.913 175.308 176.117 0.173 0.000 1.088 967 I CA -0.602 60.732 61.300 0.057 0.000 1.047 967 I CB 1.764 39.773 38.000 0.015 0.000 1.237 967 I HN -0.050 nan 8.210 nan 0.000 0.421 968 Q N 7.086 127.003 119.800 0.194 0.000 2.193 968 Q HA 0.418 4.767 4.340 0.016 0.000 0.246 968 Q C -2.032 174.102 176.000 0.224 0.000 0.959 968 Q CA -1.655 54.270 55.803 0.204 0.000 0.904 968 Q CB 1.145 29.939 28.738 0.094 0.000 1.238 968 Q HN 0.392 nan 8.270 nan 0.000 0.469 969 P HA -0.225 nan 4.420 nan 0.000 0.215 969 P C 0.418 177.874 177.300 0.260 0.000 1.157 969 P CA 1.890 65.006 63.100 0.028 0.000 0.868 969 P CB 0.073 31.655 31.700 -0.196 0.000 0.788 970 D N -0.449 120.037 120.400 0.144 0.000 2.172 970 D HA -0.243 4.407 4.640 0.016 0.000 0.196 970 D C 1.843 178.229 176.300 0.143 0.000 0.999 970 D CA 1.427 55.508 54.000 0.135 0.000 0.856 970 D CB -0.973 39.873 40.800 0.077 0.000 0.934 970 D HN 0.319 nan 8.370 nan 0.000 0.453 971 E N -1.354 118.931 120.200 0.141 0.000 2.166 971 E HA -0.063 4.297 4.350 0.016 0.000 0.192 971 E C 1.627 178.290 176.600 0.105 0.000 0.967 971 E CA -0.150 56.315 56.400 0.108 0.000 0.840 971 E CB -0.164 29.592 29.700 0.094 0.000 0.795 971 E HN 0.261 nan 8.360 nan 0.000 0.470 972 F N 0.996 120.926 119.950 -0.033 0.000 2.010 972 F HA -0.176 4.359 4.527 0.012 0.000 0.296 972 F C 1.704 177.363 175.800 -0.235 0.000 1.146 972 F CA 1.756 59.641 58.000 -0.191 0.000 1.181 972 F CB -0.733 38.145 39.000 -0.204 0.000 0.965 972 F HN 0.014 nan 8.300 nan 0.000 0.480 973 F N 0.492 120.535 119.950 0.154 0.000 2.408 973 F HA -0.005 4.530 4.527 0.013 0.000 0.300 973 F C 2.537 178.358 175.800 0.035 0.000 1.090 973 F CA 0.654 58.705 58.000 0.085 0.000 1.427 973 F CB -1.172 37.934 39.000 0.177 0.000 1.070 973 F HN 0.141 nan 8.300 nan 0.000 0.549 974 G N 1.003 109.890 108.800 0.144 0.000 2.459 974 G HA2 -0.246 3.723 3.960 0.016 0.000 0.217 974 G HA3 -0.246 3.723 3.960 0.016 0.000 0.217 974 G C 1.720 176.629 174.900 0.016 0.000 1.183 974 G CA 1.023 46.175 45.100 0.087 0.000 0.776 974 G HN 0.337 nan 8.290 nan 0.000 0.552 975 I N -0.121 120.372 120.570 -0.129 0.000 2.143 975 I HA -0.289 3.891 4.170 0.016 0.000 0.245 975 I C 2.622 178.637 176.117 -0.171 0.000 1.068 975 I CA 1.500 62.653 61.300 -0.245 0.000 1.326 975 I CB -0.346 37.336 38.000 -0.530 0.000 1.028 975 I HN 0.169 nan 8.210 nan 0.000 0.412 976 F N 0.503 120.419 119.950 -0.057 0.000 2.113 976 F HA -0.240 4.298 4.527 0.017 0.000 0.297 976 F C 2.371 178.236 175.800 0.109 0.000 1.103 976 F CA 1.510 59.529 58.000 0.032 0.000 1.248 976 F CB -0.414 38.571 39.000 -0.026 0.000 0.999 976 F HN 0.117 nan 8.300 nan 0.000 0.475 977 D N -0.014 120.546 120.400 0.268 0.000 2.123 977 D HA -0.208 4.441 4.640 0.016 0.000 0.196 977 D C 2.041 178.422 176.300 0.135 0.000 0.992 977 D CA 1.549 55.651 54.000 0.170 0.000 0.833 977 D CB -0.095 40.783 40.800 0.130 0.000 0.954 977 D HN 0.297 nan 8.370 nan 0.000 0.455 978 Q N -0.863 119.015 119.800 0.130 0.000 2.084 978 Q HA -0.159 4.191 4.340 0.016 0.000 0.202 978 Q C 2.139 178.236 176.000 0.162 0.000 0.978 978 Q CA 1.169 57.038 55.803 0.110 0.000 0.844 978 Q CB -0.316 28.473 28.738 0.084 0.000 0.898 978 Q HN 0.445 nan 8.270 nan 0.000 0.426 979 F N 1.262 121.240 119.950 0.046 0.000 2.046 979 F HA -0.252 4.283 4.527 0.014 0.000 0.297 979 F C 1.978 177.812 175.800 0.058 0.000 1.123 979 F CA 1.031 59.065 58.000 0.057 0.000 1.199 979 F CB -0.013 39.051 39.000 0.108 0.000 0.972 979 F HN -0.010 nan 8.300 nan 0.000 0.474 980 L N -0.031 121.193 121.223 0.001 0.000 2.137 980 L HA -0.307 4.042 4.340 0.016 0.000 0.213 980 L C 2.378 179.177 176.870 -0.118 0.000 1.085 980 L CA 1.427 56.205 54.840 -0.104 0.000 0.760 980 L CB -0.909 41.158 42.059 0.014 0.000 0.893 980 L HN 0.375 nan 8.230 nan 0.000 0.434 981 Q N -0.344 119.425 119.800 -0.053 0.000 1.916 981 Q HA -0.177 4.172 4.340 0.016 0.000 0.203 981 Q C 2.468 178.419 176.000 -0.083 0.000 0.983 981 Q CA 1.488 57.266 55.803 -0.042 0.000 0.846 981 Q CB -0.393 28.345 28.738 -0.001 0.000 0.909 981 Q HN 0.506 nan 8.270 nan 0.000 0.427 982 A N 0.421 123.196 122.820 -0.075 0.000 2.001 982 A HA -0.266 4.064 4.320 0.016 0.000 0.224 982 A C 2.300 179.782 177.584 -0.169 0.000 1.203 982 A CA 2.193 54.176 52.037 -0.091 0.000 0.667 982 A CB -1.125 17.851 19.000 -0.039 0.000 0.823 982 A HN 0.273 nan 8.150 nan 0.000 0.473 983 V N 0.229 119.952 119.914 -0.319 0.000 2.283 983 V HA -0.199 3.930 4.120 0.016 0.000 0.243 983 V C 2.972 178.978 176.094 -0.147 0.000 1.039 983 V CA 2.312 64.419 62.300 -0.322 0.000 1.016 983 V CB -0.796 30.718 31.823 -0.515 0.000 0.650 983 V HN 0.872 nan 8.190 nan 0.000 0.449 984 S N 1.189 116.816 115.700 -0.121 0.000 2.399 984 S HA -0.267 4.212 4.470 0.016 0.000 0.231 984 S C 1.858 176.444 174.600 -0.024 0.000 1.022 984 S CA 1.793 59.958 58.200 -0.059 0.000 0.983 984 S CB -0.475 62.696 63.200 -0.049 0.000 0.803 984 S HN 0.862 nan 8.310 nan 0.000 0.480 985 E N 0.845 121.035 120.200 -0.017 0.000 2.442 985 E HA 0.277 4.637 4.350 0.016 0.000 0.195 985 E C 1.784 178.429 176.600 0.075 0.000 1.030 985 E CA 0.532 56.945 56.400 0.021 0.000 0.869 985 E CB -0.251 29.461 29.700 0.020 0.000 0.857 985 E HN 0.625 nan 8.360 nan 0.000 0.505 986 A N 1.995 124.867 122.820 0.087 0.000 1.911 986 A HA -0.014 4.315 4.320 0.016 0.000 0.212 986 A C 2.153 179.859 177.584 0.203 0.000 1.189 986 A CA 1.004 53.200 52.037 0.264 0.000 0.639 986 A CB -0.346 18.726 19.000 0.121 0.000 0.839 986 A HN 0.190 nan 8.150 nan 0.000 0.449 987 K N -0.085 120.367 120.400 0.086 0.000 2.211 987 K HA -0.243 4.087 4.320 0.016 0.000 0.204 987 K C 2.145 178.760 176.600 0.026 0.000 1.047 987 K CA 1.795 58.109 56.287 0.046 0.000 0.935 987 K CB -0.136 32.369 32.500 0.008 0.000 0.728 987 K HN 0.662 nan 8.250 nan 0.000 0.452 988 Q N 0.741 120.556 119.800 0.025 0.000 1.969 988 Q HA -0.167 4.182 4.340 0.016 0.000 0.198 988 Q C 1.653 177.650 176.000 -0.006 0.000 0.978 988 Q CA 1.609 57.417 55.803 0.008 0.000 0.830 988 Q CB -0.045 28.700 28.738 0.010 0.000 0.896 988 Q HN 0.382 nan 8.270 nan 0.000 0.431 989 E N 0.461 120.660 120.200 -0.002 0.000 2.187 989 E HA -0.249 4.110 4.350 0.016 0.000 0.199 989 E C 1.847 178.375 176.600 -0.120 0.000 1.004 989 E CA 1.205 57.568 56.400 -0.062 0.000 0.813 989 E CB -0.175 29.476 29.700 -0.083 0.000 0.736 989 E HN 0.345 nan 8.360 nan 0.000 0.468 990 N N 0.923 119.568 118.700 -0.091 0.000 2.069 990 N HA -0.202 4.547 4.740 0.016 0.000 0.191 990 N C 1.674 177.151 175.510 -0.054 0.000 1.031 990 N CA 1.307 54.308 53.050 -0.082 0.000 0.852 990 N CB -0.048 38.437 38.487 -0.004 0.000 1.018 990 N HN 0.228 nan 8.380 nan 0.000 0.423 991 E N -0.255 119.925 120.200 -0.033 0.000 2.150 991 E HA -0.145 4.214 4.350 0.016 0.000 0.193 991 E C 1.133 177.715 176.600 -0.029 0.000 0.985 991 E CA 0.776 57.161 56.400 -0.026 0.000 0.814 991 E CB 0.018 29.708 29.700 -0.017 0.000 0.752 991 E HN 0.335 nan 8.360 nan 0.000 0.466 992 N N 0.754 119.433 118.700 -0.035 0.000 2.018 992 N HA -0.211 4.538 4.740 0.016 0.000 0.196 992 N C 1.735 177.224 175.510 -0.035 0.000 1.043 992 N CA 1.527 54.557 53.050 -0.032 0.000 0.856 992 N CB -0.392 38.074 38.487 -0.035 0.000 1.042 992 N HN 0.226 nan 8.380 nan 0.000 0.423 993 M N 0.250 119.820 119.600 -0.049 0.000 2.296 993 M HA -0.029 4.460 4.480 0.016 0.000 0.265 993 M C 1.954 178.234 176.300 -0.033 0.000 1.064 993 M CA 0.817 56.090 55.300 -0.044 0.000 1.109 993 M CB 0.092 32.656 32.600 -0.060 0.000 1.396 993 M HN 0.044 nan 8.290 nan 0.000 0.430 994 R N 0.305 120.786 120.500 -0.033 0.000 2.237 994 R HA -0.118 4.232 4.340 0.016 0.000 0.219 994 R C 1.524 177.812 176.300 -0.019 0.000 1.080 994 R CA 1.285 57.370 56.100 -0.025 0.000 0.995 994 R CB 0.192 30.477 30.300 -0.025 0.000 0.875 994 R HN 0.342 nan 8.270 nan 0.000 0.462 995 K N -0.773 119.615 120.400 -0.019 0.000 2.329 995 K HA 0.077 4.407 4.320 0.016 0.000 0.198 995 K C 1.649 178.241 176.600 -0.013 0.000 1.085 995 K CA 0.343 56.621 56.287 -0.015 0.000 0.961 995 K CB 0.338 32.829 32.500 -0.014 0.000 0.971 995 K HN 0.041 nan 8.250 nan 0.000 0.502 996 K N 1.185 121.576 120.400 -0.015 0.000 2.211 996 K HA -0.117 4.212 4.320 0.016 0.000 0.203 996 K C 1.931 178.524 176.600 -0.011 0.000 1.050 996 K CA 1.018 57.297 56.287 -0.013 0.000 0.945 996 K CB 0.072 32.563 32.500 -0.015 0.000 0.732 996 K HN -0.133 nan 8.250 nan 0.000 0.451 997 K N 1.227 121.620 120.400 -0.012 0.000 2.262 997 K HA -0.052 4.278 4.320 0.016 0.000 0.200 997 K C 1.755 178.350 176.600 -0.008 0.000 1.049 997 K CA 0.939 57.221 56.287 -0.010 0.000 0.979 997 K CB 0.249 32.743 32.500 -0.010 0.000 0.773 997 K HN -0.090 nan 8.250 nan 0.000 0.474 998 E N 0.816 121.011 120.200 -0.009 0.000 2.107 998 E HA -0.126 4.234 4.350 0.016 0.000 0.191 998 E C 1.658 178.254 176.600 -0.007 0.000 0.982 998 E CA 1.207 57.602 56.400 -0.008 0.000 0.809 998 E CB -0.001 29.693 29.700 -0.009 0.000 0.756 998 E HN 0.417 nan 8.360 nan 0.000 0.459 999 E N 0.044 120.240 120.200 -0.007 0.000 2.077 999 E HA -0.195 4.164 4.350 0.016 0.000 0.193 999 E C 1.330 177.927 176.600 -0.005 0.000 0.989 999 E CA 1.116 57.512 56.400 -0.006 0.000 0.800 999 E CB 0.072 29.769 29.700 -0.006 0.000 0.746 999 E HN 0.143 nan 8.360 nan 0.000 0.452 1000 E N 0.386 120.583 120.200 -0.005 0.000 2.347 1000 E HA -0.112 4.247 4.350 0.016 0.000 0.196 1000 E C 1.242 177.840 176.600 -0.003 0.000 1.008 1000 E CA 0.621 57.019 56.400 -0.004 0.000 0.852 1000 E CB 0.092 29.789 29.700 -0.004 0.000 0.783 1000 E HN 0.435 nan 8.360 nan 0.000 0.505 1001 E N -0.004 120.194 120.200 -0.004 0.000 2.479 1001 E HA 0.071 4.430 4.350 0.016 0.000 0.193 1001 E C 1.496 178.094 176.600 -0.003 0.000 1.049 1001 E CA 0.049 56.447 56.400 -0.003 0.000 0.870 1001 E CB 0.354 30.052 29.700 -0.004 0.000 0.944 1001 E HN 0.071 nan 8.360 nan 0.000 0.492 1002 R N -0.661 119.837 120.500 -0.004 0.000 2.383 1002 R HA 0.230 4.579 4.340 0.016 0.000 0.205 1002 R C 1.664 177.962 176.300 -0.003 0.000 0.875 1002 R CA -0.213 55.885 56.100 -0.003 0.000 1.039 1002 R CB 0.518 30.816 30.300 -0.004 0.000 1.267 1002 R HN -0.151 nan 8.270 nan 0.000 0.635 1003 R N 0.670 121.168 120.500 -0.003 0.000 2.310 1003 R HA 0.232 4.582 4.340 0.016 0.000 0.202 1003 R C 1.091 177.390 176.300 -0.002 0.000 0.933 1003 R CA 0.448 56.546 56.100 -0.003 0.000 1.054 1003 R CB 0.594 30.892 30.300 -0.003 0.000 0.985 1003 R HN 0.123 nan 8.270 nan 0.000 0.489 1004 A N 0.249 123.068 122.820 -0.002 0.000 2.308 1004 A HA 0.053 4.383 4.320 0.016 0.000 0.217 1004 A C 2.054 179.637 177.584 -0.001 0.000 1.216 1004 A CA 0.164 52.200 52.037 -0.001 0.000 0.864 1004 A CB 0.005 19.004 19.000 -0.001 0.000 0.902 1004 A HN 0.038 nan 8.150 nan 0.000 0.499 1005 R N -0.385 120.114 120.500 -0.002 0.000 2.075 1005 R HA 0.192 4.542 4.340 0.016 0.000 0.220 1005 R C 1.877 178.176 176.300 -0.001 0.000 1.118 1005 R CA 1.464 57.563 56.100 -0.002 0.000 0.986 1005 R CB -0.412 29.887 30.300 -0.002 0.000 0.884 1005 R HN 0.427 nan 8.270 nan 0.000 0.439 1006 M N 0.322 119.921 119.600 -0.002 0.000 2.700 1006 M HA -0.026 4.463 4.480 0.016 0.000 0.249 1006 M C -0.065 176.234 176.300 -0.001 0.000 1.082 1006 M CA 1.572 56.871 55.300 -0.001 0.000 1.077 1006 M CB 0.259 32.858 32.600 -0.002 0.000 1.477 1006 M HN 0.204 nan 8.290 nan 0.000 0.529 1007 E N -1.462 118.737 120.200 -0.001 0.000 2.576 1007 E HA 0.188 4.548 4.350 0.016 0.000 0.214 1007 E C 1.161 177.761 176.600 -0.001 0.000 0.859 1007 E CA 0.406 56.806 56.400 -0.001 0.000 1.399 1007 E CB 0.405 30.105 29.700 -0.001 0.000 1.374 1007 E HN 0.477 nan 8.360 nan 0.000 0.718 1008 A N 0.845 123.665 122.820 -0.001 0.000 2.307 1008 A HA 0.075 4.405 4.320 0.016 0.000 0.218 1008 A C 1.540 179.124 177.584 -0.001 0.000 1.228 1008 A CA 0.397 52.434 52.037 -0.001 0.000 0.857 1008 A CB 0.119 19.119 19.000 -0.001 0.000 0.897 1008 A HN 0.066 nan 8.150 nan 0.000 0.495 1009 Q N -1.415 118.385 119.800 -0.001 0.000 2.215 1009 Q HA 0.324 4.674 4.340 0.016 0.000 0.257 1009 Q C 0.827 176.827 176.000 -0.001 0.000 0.792 1009 Q CA -0.063 55.739 55.803 -0.001 0.000 0.958 1009 Q CB 0.357 29.094 28.738 -0.001 0.000 1.158 1009 Q HN 0.524 nan 8.270 nan 0.000 0.490 1010 L N 1.098 122.320 121.223 -0.001 0.000 2.645 1010 L HA 0.093 4.443 4.340 0.016 0.000 0.235 1010 L C 0.908 177.777 176.870 -0.001 0.000 1.150 1010 L CA 0.713 55.552 54.840 -0.001 0.000 0.911 1010 L CB 0.102 42.160 42.059 -0.001 0.000 1.077 1010 L HN 0.039 nan 8.230 nan 0.000 0.438 1011 K N -0.461 119.939 120.400 -0.000 0.000 2.438 1011 K HA 0.214 4.544 4.320 0.016 0.000 0.205 1011 K C 0.101 176.701 176.600 -0.000 0.000 1.033 1011 K CA -0.086 56.201 56.287 -0.000 0.000 1.089 1011 K CB 0.875 33.374 32.500 -0.000 0.000 0.857 1011 K HN 0.304 nan 8.250 nan 0.000 0.522 1012 E N 0.000 120.200 120.200 -0.000 0.000 2.725 1012 E HA 0.000 4.359 4.350 0.016 0.000 0.291 1012 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1012 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1012 E HN 0.000 nan 8.360 nan 0.000 0.440