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 2j1d_1_G DATA FIRST_RESID 601 DATA SEQUENCE KSIPQPTNAL KSFNWSKLPE NKLEGTVWTE IDDTKVFKIL DLEDLERTFS DATA SEQUENCE AYQXXXXXXX XXXXXXXXXX XXXXXXXXXX XXKELSVIDG 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 KEQRERERKM RKAKE 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 0.000 176.634 176.600 0.057 0.000 0.988 601 K CA 0.000 56.311 56.287 0.040 0.000 0.838 601 K CB 0.000 32.516 32.500 0.026 0.000 1.064 602 S N 0.230 115.955 115.700 0.041 0.000 3.018 602 S HA -0.153 4.319 4.470 0.003 0.000 0.274 602 S C -0.083 174.527 174.600 0.018 0.000 1.300 602 S CA 0.939 59.165 58.200 0.042 0.000 1.179 602 S CB -1.521 61.729 63.200 0.082 0.000 1.427 602 S HN 0.365 nan 8.310 nan 0.000 0.668 603 I N 0.863 121.406 120.570 -0.044 0.000 2.566 603 I HA 0.845 5.017 4.170 0.003 0.000 0.303 603 I C -1.740 174.154 176.117 -0.370 0.000 0.983 603 I CA -1.903 59.219 61.300 -0.297 0.000 1.235 603 I CB 0.520 38.390 38.000 -0.216 0.000 1.386 603 I HN -0.022 nan 8.210 nan 0.000 0.494 604 P HA 0.388 nan 4.420 nan 0.000 0.281 604 P C -1.497 175.627 177.300 -0.293 0.000 1.264 604 P CA -0.494 62.414 63.100 -0.320 0.000 0.824 604 P CB 1.143 32.685 31.700 -0.264 0.000 1.092 605 Q N 0.283 119.990 119.800 -0.155 0.000 2.387 605 Q HA 0.494 4.836 4.340 0.003 0.000 0.273 605 Q C -2.188 173.780 176.000 -0.055 0.000 1.089 605 Q CA -1.607 54.136 55.803 -0.100 0.000 0.824 605 Q CB 0.959 29.657 28.738 -0.066 0.000 1.367 605 Q HN 0.406 nan 8.270 nan 0.000 0.443 606 P HA 0.031 nan 4.420 nan 0.000 0.271 606 P C 0.736 178.042 177.300 0.009 0.000 1.233 606 P CA -0.058 63.044 63.100 0.003 0.000 0.789 606 P CB 0.510 32.227 31.700 0.028 0.000 0.951 607 T N -2.659 111.905 114.554 0.016 0.000 2.770 607 T HA -0.024 4.327 4.350 0.003 0.000 0.263 607 T C 0.715 175.432 174.700 0.029 0.000 1.039 607 T CA 0.855 62.965 62.100 0.016 0.000 1.142 607 T CB -0.343 68.533 68.868 0.013 0.000 0.868 607 T HN 0.296 nan 8.240 nan 0.000 0.435 608 N N 0.954 119.682 118.700 0.046 0.000 2.328 608 N HA 0.624 5.366 4.740 0.003 0.000 0.299 608 N C -0.673 174.900 175.510 0.104 0.000 1.179 608 N CA -0.419 52.676 53.050 0.076 0.000 0.793 608 N CB 1.961 40.494 38.487 0.076 0.000 1.366 608 N HN 0.519 nan 8.380 nan 0.000 0.493 609 A N 1.046 123.959 122.820 0.156 0.000 2.555 609 A HA 0.241 4.562 4.320 0.003 0.000 0.233 609 A C -0.253 177.417 177.584 0.144 0.000 1.060 609 A CA 0.321 52.467 52.037 0.182 0.000 0.759 609 A CB -0.067 19.143 19.000 0.350 0.000 0.995 609 A HN 0.456 nan 8.150 nan 0.000 0.506 610 L N 1.192 122.484 121.223 0.115 0.000 2.322 610 L HA 0.422 4.763 4.340 0.003 0.000 0.269 610 L C 0.696 177.606 176.870 0.067 0.000 1.012 610 L CA -0.510 54.386 54.840 0.094 0.000 0.815 610 L CB 1.309 43.416 42.059 0.080 0.000 1.295 610 L HN 0.764 nan 8.230 nan 0.000 0.438 611 K N 0.127 120.571 120.400 0.074 0.000 2.469 611 K HA 0.192 4.514 4.320 0.003 0.000 0.274 611 K C 0.068 176.681 176.600 0.022 0.000 0.983 611 K CA 0.028 56.347 56.287 0.053 0.000 0.974 611 K CB 0.409 32.982 32.500 0.123 0.000 0.913 611 K HN 0.763 nan 8.250 nan 0.000 0.493 612 S N 1.911 117.616 115.700 0.008 0.000 2.610 612 S HA 0.318 4.789 4.470 0.003 0.000 0.273 612 S C -0.528 174.072 174.600 -0.000 0.000 1.274 612 S CA -0.890 57.296 58.200 -0.022 0.000 1.023 612 S CB 0.703 63.891 63.200 -0.020 0.000 0.962 612 S HN 0.442 nan 8.310 nan 0.000 0.523 613 F N 2.670 122.445 119.950 -0.292 0.000 2.385 613 F HA 0.452 4.981 4.527 0.002 0.000 0.360 613 F C 0.172 175.809 175.800 -0.272 0.000 1.122 613 F CA -1.824 55.982 58.000 -0.323 0.000 1.090 613 F CB 0.593 39.304 39.000 -0.483 0.000 1.150 613 F HN 0.739 nan 8.300 nan 0.000 0.472 614 N N 7.803 126.403 118.700 -0.168 0.000 3.193 614 N HA 0.058 4.800 4.740 0.003 0.000 0.312 614 N C -0.820 174.491 175.510 -0.332 0.000 1.261 614 N CA -0.313 52.625 53.050 -0.187 0.000 1.208 614 N CB -0.326 38.155 38.487 -0.011 0.000 1.471 614 N HN 0.505 nan 8.380 nan 0.000 0.548 615 W N 0.624 121.439 121.300 -0.808 0.000 2.260 615 W HA 0.641 5.303 4.660 0.002 0.000 0.366 615 W C -0.697 175.611 176.519 -0.351 0.000 1.315 615 W CA -1.807 55.081 57.345 -0.761 0.000 1.458 615 W CB -0.665 28.216 29.460 -0.965 0.000 1.255 615 W HN -0.046 nan 8.180 nan 0.000 0.671 616 S N 1.221 116.857 115.700 -0.107 0.000 2.640 616 S HA 0.341 4.812 4.470 0.003 0.000 0.320 616 S C -0.404 173.946 174.600 -0.417 0.000 1.097 616 S CA -0.916 57.164 58.200 -0.201 0.000 1.092 616 S CB 0.822 63.956 63.200 -0.110 0.000 0.988 616 S HN 0.315 nan 8.310 nan 0.000 0.470 617 K N 2.095 122.155 120.400 -0.568 0.000 2.295 617 K HA 0.298 4.619 4.320 0.003 0.000 0.270 617 K C -0.392 175.950 176.600 -0.430 0.000 1.011 617 K CA -0.202 55.675 56.287 -0.683 0.000 0.953 617 K CB 0.543 32.652 32.500 -0.651 0.000 0.956 617 K HN 0.504 nan 8.250 nan 0.000 0.477 618 L N 4.992 125.938 121.223 -0.462 0.000 2.319 618 L HA 0.223 4.565 4.340 0.003 0.000 0.280 618 L C -1.918 174.788 176.870 -0.274 0.000 1.099 618 L CA -2.123 52.523 54.840 -0.323 0.000 0.828 618 L CB 0.833 42.678 42.059 -0.357 0.000 1.150 618 L HN 0.410 nan 8.230 nan 0.000 0.442 619 P HA 0.003 nan 4.420 nan 0.000 0.267 619 P C 0.067 177.289 177.300 -0.130 0.000 1.200 619 P CA -0.055 62.960 63.100 -0.141 0.000 0.772 619 P CB 0.661 32.303 31.700 -0.097 0.000 0.855 620 E N 1.446 121.580 120.200 -0.110 0.000 2.204 620 E HA -0.183 4.168 4.350 0.003 0.000 0.194 620 E C 1.305 177.874 176.600 -0.051 0.000 0.989 620 E CA 1.175 57.525 56.400 -0.085 0.000 0.824 620 E CB -0.568 29.091 29.700 -0.068 0.000 0.756 620 E HN 0.559 nan 8.360 nan 0.000 0.477 621 N N 0.436 119.108 118.700 -0.047 0.000 2.571 621 N HA -0.116 4.626 4.740 0.003 0.000 0.189 621 N C 0.834 176.330 175.510 -0.023 0.000 1.154 621 N CA 0.710 53.742 53.050 -0.030 0.000 0.907 621 N CB 0.136 38.606 38.487 -0.029 0.000 0.977 621 N HN -0.008 nan 8.380 nan 0.000 0.449 622 K N -0.393 119.988 120.400 -0.031 0.000 2.373 622 K HA 0.305 4.627 4.320 0.003 0.000 0.202 622 K C 0.129 176.735 176.600 0.011 0.000 1.025 622 K CA -0.196 56.082 56.287 -0.015 0.000 1.115 622 K CB 0.428 32.910 32.500 -0.030 0.000 0.858 622 K HN 0.156 nan 8.250 nan 0.000 0.525 623 L N 0.319 121.549 121.223 0.012 0.000 2.985 623 L HA 0.203 4.545 4.340 0.003 0.000 0.201 623 L C 1.356 178.256 176.870 0.049 0.000 1.291 623 L CA -0.192 54.682 54.840 0.056 0.000 1.141 623 L CB 0.189 42.279 42.059 0.051 0.000 2.131 623 L HN 0.268 nan 8.230 nan 0.000 0.538 624 E N -0.516 119.719 120.200 0.059 0.000 4.459 624 E HA -0.212 4.139 4.350 0.003 0.000 0.312 624 E C 0.930 177.552 176.600 0.037 0.000 0.670 624 E CA 1.164 57.589 56.400 0.040 0.000 1.781 624 E CB -1.760 27.955 29.700 0.025 0.000 1.823 624 E HN 0.930 nan 8.360 nan 0.000 0.453 625 G N 1.014 109.840 108.800 0.043 0.000 2.939 625 G HA2 0.246 4.208 3.960 0.003 0.000 0.216 625 G HA3 0.246 4.208 3.960 0.003 0.000 0.216 625 G C 0.770 175.690 174.900 0.034 0.000 1.125 625 G CA 0.946 46.065 45.100 0.032 0.000 0.766 625 G HN 0.590 nan 8.290 nan 0.000 0.541 626 T N -2.095 112.497 114.554 0.062 0.000 2.922 626 T HA 0.389 4.740 4.350 0.003 0.000 0.281 626 T C 1.742 176.427 174.700 -0.025 0.000 1.005 626 T CA 0.164 62.300 62.100 0.060 0.000 0.982 626 T CB 1.400 70.397 68.868 0.215 0.000 1.158 626 T HN 0.267 nan 8.240 nan 0.000 0.566 627 V N -2.448 117.354 119.914 -0.187 0.000 2.453 627 V HA -0.139 3.982 4.120 0.003 0.000 0.252 627 V C 2.042 177.951 176.094 -0.310 0.000 1.068 627 V CA 1.287 63.379 62.300 -0.348 0.000 1.070 627 V CB -1.679 29.759 31.823 -0.642 0.000 0.664 627 V HN 0.918 nan 8.190 nan 0.000 0.461 628 W N 0.811 122.105 121.300 -0.009 0.000 2.402 628 W HA -0.028 4.634 4.660 0.003 0.000 0.286 628 W C 2.704 179.219 176.519 -0.007 0.000 1.221 628 W CA 1.374 58.713 57.345 -0.010 0.000 1.257 628 W CB -1.098 28.350 29.460 -0.020 0.000 1.120 628 W HN 0.080 nan 8.180 nan 0.000 0.551 629 T N 0.831 115.487 114.554 0.170 0.000 2.714 629 T HA -0.268 4.083 4.350 0.003 0.000 0.268 629 T C 1.050 175.781 174.700 0.051 0.000 1.036 629 T CA 1.969 64.122 62.100 0.089 0.000 1.148 629 T CB -0.277 68.624 68.868 0.054 0.000 0.856 629 T HN 0.349 nan 8.240 nan 0.000 0.462 630 E N -0.460 119.748 120.200 0.013 0.000 2.474 630 E HA 0.280 4.631 4.350 0.003 0.000 0.195 630 E C 0.125 176.720 176.600 -0.009 0.000 1.039 630 E CA -0.040 56.352 56.400 -0.012 0.000 0.881 630 E CB 0.455 30.124 29.700 -0.051 0.000 0.970 630 E HN 0.464 nan 8.360 nan 0.000 0.486 631 I N 0.957 121.545 120.570 0.030 0.000 2.562 631 I HA 0.282 4.453 4.170 0.003 0.000 0.301 631 I C -0.844 175.336 176.117 0.106 0.000 1.003 631 I CA -0.876 60.456 61.300 0.054 0.000 1.127 631 I CB 1.760 39.797 38.000 0.061 0.000 1.304 631 I HN -0.168 nan 8.210 nan 0.000 0.446 632 D N 3.319 123.766 120.400 0.078 0.000 2.365 632 D HA 0.105 4.747 4.640 0.003 0.000 0.235 632 D C 0.077 176.396 176.300 0.030 0.000 1.368 632 D CA -0.450 53.593 54.000 0.072 0.000 1.001 632 D CB 0.933 41.765 40.800 0.053 0.000 1.364 632 D HN 0.521 nan 8.370 nan 0.000 0.577 633 D N 1.327 121.747 120.400 0.034 0.000 2.348 633 D HA -0.149 4.493 4.640 0.003 0.000 0.216 633 D C 1.524 177.658 176.300 -0.277 0.000 0.970 633 D CA 1.072 54.998 54.000 -0.124 0.000 0.889 633 D CB -0.552 40.200 40.800 -0.080 0.000 0.912 633 D HN 0.428 nan 8.370 nan 0.000 0.524 634 T N -0.887 113.679 114.554 0.019 0.000 2.962 634 T HA -0.148 4.204 4.350 0.003 0.000 0.270 634 T C 1.601 176.373 174.700 0.120 0.000 1.088 634 T CA 1.017 63.243 62.100 0.210 0.000 1.127 634 T CB -0.294 68.706 68.868 0.220 0.000 0.883 634 T HN 0.406 nan 8.240 nan 0.000 0.493 635 K N 1.032 121.430 120.400 -0.004 0.000 2.186 635 K HA 0.190 4.511 4.320 0.003 0.000 0.202 635 K C 2.119 178.684 176.600 -0.058 0.000 1.052 635 K CA 0.595 56.880 56.287 -0.002 0.000 0.965 635 K CB -0.546 31.953 32.500 -0.002 0.000 0.746 635 K HN 0.212 nan 8.250 nan 0.000 0.457 636 V N 1.606 121.402 119.914 -0.196 0.000 2.392 636 V HA -0.226 3.896 4.120 0.003 0.000 0.249 636 V C 1.992 177.984 176.094 -0.169 0.000 1.059 636 V CA 1.754 63.912 62.300 -0.237 0.000 1.051 636 V CB -0.792 30.810 31.823 -0.369 0.000 0.658 636 V HN 0.213 nan 8.190 nan 0.000 0.455 637 F N 0.413 120.384 119.950 0.034 0.000 2.171 637 F HA -0.153 4.376 4.527 0.002 0.000 0.300 637 F C 2.367 178.182 175.800 0.025 0.000 1.090 637 F CA 1.368 59.386 58.000 0.030 0.000 1.293 637 F CB -0.343 38.677 39.000 0.033 0.000 1.013 637 F HN 0.073 nan 8.300 nan 0.000 0.486 638 K N 0.284 120.797 120.400 0.189 0.000 2.148 638 K HA -0.078 4.244 4.320 0.003 0.000 0.204 638 K C 1.770 178.412 176.600 0.071 0.000 1.050 638 K CA 1.201 57.555 56.287 0.112 0.000 0.942 638 K CB -0.160 32.391 32.500 0.085 0.000 0.724 638 K HN 0.267 nan 8.250 nan 0.000 0.446 639 I N 0.371 120.970 120.570 0.048 0.000 2.400 639 I HA -0.108 4.063 4.170 0.003 0.000 0.248 639 I C 0.315 176.451 176.117 0.031 0.000 1.109 639 I CA 0.073 61.388 61.300 0.026 0.000 1.425 639 I CB 0.099 38.099 38.000 0.001 0.000 1.094 639 I HN -0.015 nan 8.210 nan 0.000 0.425 640 L N 1.322 122.569 121.223 0.040 0.000 2.456 640 L HA -0.024 4.317 4.340 0.003 0.000 0.272 640 L C 0.379 177.287 176.870 0.063 0.000 1.189 640 L CA 0.521 55.391 54.840 0.049 0.000 0.846 640 L CB -0.314 41.782 42.059 0.062 0.000 1.111 640 L HN 0.040 nan 8.230 nan 0.000 0.475 641 D N 2.791 123.222 120.400 0.053 0.000 2.455 641 D HA 0.064 4.706 4.640 0.003 0.000 0.234 641 D C 1.129 177.469 176.300 0.067 0.000 1.224 641 D CA 0.186 54.218 54.000 0.053 0.000 0.999 641 D CB 0.325 41.150 40.800 0.042 0.000 1.072 641 D HN 0.414 nan 8.370 nan 0.000 0.514 642 L N 2.302 123.572 121.223 0.079 0.000 2.056 642 L HA -0.105 4.237 4.340 0.003 0.000 0.207 642 L C 2.311 179.224 176.870 0.072 0.000 1.078 642 L CA 0.825 55.718 54.840 0.089 0.000 0.749 642 L CB -0.268 41.848 42.059 0.095 0.000 0.901 642 L HN 0.430 nan 8.230 nan 0.000 0.433 643 E N 0.494 120.727 120.200 0.055 0.000 2.130 643 E HA -0.325 4.027 4.350 0.003 0.000 0.196 643 E C 1.690 178.317 176.600 0.046 0.000 0.998 643 E CA 1.933 58.359 56.400 0.044 0.000 0.806 643 E CB 0.043 29.762 29.700 0.032 0.000 0.738 643 E HN 0.419 nan 8.360 nan 0.000 0.459 644 D N -0.105 120.325 120.400 0.050 0.000 2.149 644 D HA -0.117 4.525 4.640 0.003 0.000 0.201 644 D C 2.048 178.396 176.300 0.080 0.000 0.972 644 D CA 0.541 54.570 54.000 0.048 0.000 0.835 644 D CB -0.099 40.728 40.800 0.044 0.000 0.966 644 D HN 0.192 nan 8.370 nan 0.000 0.476 645 L N 0.485 121.777 121.223 0.114 0.000 2.017 645 L HA -0.161 4.181 4.340 0.003 0.000 0.208 645 L C 2.019 179.014 176.870 0.208 0.000 1.073 645 L CA 1.618 56.573 54.840 0.192 0.000 0.745 645 L CB -0.352 41.790 42.059 0.139 0.000 0.894 645 L HN 0.169 nan 8.230 nan 0.000 0.432 646 E N -0.441 119.835 120.200 0.127 0.000 2.085 646 E HA -0.265 4.086 4.350 0.003 0.000 0.194 646 E C 2.219 178.865 176.600 0.076 0.000 0.994 646 E CA 1.195 57.657 56.400 0.104 0.000 0.801 646 E CB -0.059 29.683 29.700 0.071 0.000 0.743 646 E HN 0.486 nan 8.360 nan 0.000 0.453 647 R N -0.005 120.521 120.500 0.042 0.000 2.073 647 R HA -0.118 4.224 4.340 0.003 0.000 0.234 647 R C 2.706 178.973 176.300 -0.055 0.000 1.134 647 R CA 1.864 57.964 56.100 0.000 0.000 0.952 647 R CB -0.484 29.811 30.300 -0.009 0.000 0.850 647 R HN 0.190 nan 8.270 nan 0.000 0.433 648 T N -1.650 112.846 114.554 -0.097 0.000 3.043 648 T HA -0.011 4.341 4.350 0.003 0.000 0.263 648 T C 0.584 174.845 174.700 -0.732 0.000 1.094 648 T CA 0.634 62.516 62.100 -0.364 0.000 1.127 648 T CB 0.174 68.818 68.868 -0.373 0.000 0.905 648 T HN 0.127 nan 8.240 nan 0.000 0.490 649 F N 2.487 122.437 119.950 -0.001 0.000 2.818 649 F HA 0.440 4.969 4.527 0.002 0.000 0.369 649 F C 0.767 176.569 175.800 0.004 0.000 1.327 649 F CA -1.087 56.910 58.000 -0.005 0.000 1.211 649 F CB 0.346 39.337 39.000 -0.016 0.000 1.036 649 F HN 0.134 nan 8.300 nan 0.000 0.510 650 S N 0.420 116.174 115.700 0.090 0.000 2.572 650 S HA 0.415 4.887 4.470 0.003 0.000 0.279 650 S C 1.449 176.095 174.600 0.076 0.000 1.341 650 S CA -0.024 58.232 58.200 0.094 0.000 1.043 650 S CB 1.633 64.882 63.200 0.081 0.000 0.887 650 S HN 0.390 nan 8.310 nan 0.000 0.516 651 A N 2.670 125.532 122.820 0.070 0.000 1.972 651 A HA 0.087 4.409 4.320 0.003 0.000 0.219 651 A C 0.548 178.035 177.584 -0.161 0.000 1.169 651 A CA 0.757 52.759 52.037 -0.058 0.000 0.635 651 A CB -0.824 18.114 19.000 -0.103 0.000 0.810 651 A HN 0.863 nan 8.150 nan 0.000 0.446 652 Y N 1.042 121.319 120.300 -0.039 0.000 2.404 652 Y HA 0.363 4.914 4.550 0.003 0.000 0.344 652 Y C 0.801 176.679 175.900 -0.036 0.000 0.995 652 Y CA 0.081 58.156 58.100 -0.042 0.000 1.201 652 Y CB 0.425 38.867 38.460 -0.030 0.000 1.151 652 Y HN 0.417 nan 8.280 nan 0.000 0.517 684 E N 4.317 124.574 120.200 0.094 0.000 2.277 684 E HA 0.317 4.669 4.350 0.003 0.000 0.274 684 E C -0.838 175.638 176.600 -0.207 0.000 1.022 684 E CA -1.043 55.350 56.400 -0.012 0.000 0.853 684 E CB 1.511 31.188 29.700 -0.038 0.000 1.086 684 E HN 0.555 nan 8.360 nan 0.000 0.397 685 L N 2.738 123.709 121.223 -0.419 0.000 2.313 685 L HA 0.231 4.573 4.340 0.003 0.000 0.282 685 L C -0.684 175.954 176.870 -0.386 0.000 1.092 685 L CA -0.117 54.297 54.840 -0.711 0.000 0.831 685 L CB 1.163 42.776 42.059 -0.745 0.000 1.159 685 L HN 0.622 nan 8.230 nan 0.000 0.442 686 S N 2.922 118.421 115.700 -0.335 0.000 2.779 686 S HA 0.425 4.896 4.470 0.003 0.000 0.293 686 S C 0.153 174.657 174.600 -0.159 0.000 1.150 686 S CA -0.536 57.551 58.200 -0.188 0.000 1.057 686 S CB 1.701 64.833 63.200 -0.113 0.000 1.021 686 S HN 0.458 nan 8.310 nan 0.000 0.485 687 V N 4.243 124.078 119.914 -0.132 0.000 3.103 687 V HA 0.320 4.442 4.120 0.003 0.000 0.229 687 V C 0.404 176.485 176.094 -0.022 0.000 1.304 687 V CA 0.055 62.304 62.300 -0.085 0.000 1.298 687 V CB 0.108 31.859 31.823 -0.121 0.000 1.093 687 V HN 0.707 nan 8.190 nan 0.000 0.489 688 I N 3.223 123.785 120.570 -0.013 0.000 2.845 688 I HA -0.031 4.140 4.170 0.003 0.000 0.296 688 I C 0.658 176.788 176.117 0.022 0.000 1.216 688 I CA 0.255 61.565 61.300 0.016 0.000 1.438 688 I CB -0.355 37.661 38.000 0.028 0.000 1.342 688 I HN 0.623 nan 8.210 nan 0.000 0.577 689 D N 3.657 124.080 120.400 0.039 0.000 2.378 689 D HA 0.129 4.770 4.640 0.003 0.000 0.238 689 D C 1.321 177.647 176.300 0.043 0.000 1.180 689 D CA 0.034 54.065 54.000 0.051 0.000 0.895 689 D CB 0.521 41.364 40.800 0.070 0.000 1.192 689 D HN 0.655 nan 8.370 nan 0.000 0.438 690 G N 0.248 109.076 108.800 0.047 0.000 2.422 690 G HA2 -0.294 3.668 3.960 0.003 0.000 0.218 690 G HA3 -0.294 3.668 3.960 0.003 0.000 0.218 690 G C 1.484 176.401 174.900 0.027 0.000 1.140 690 G CA 0.630 45.749 45.100 0.032 0.000 0.775 690 G HN 0.590 nan 8.290 nan 0.000 0.545 691 R N 0.264 120.791 120.500 0.044 0.000 2.070 691 R HA -0.003 4.338 4.340 0.003 0.000 0.232 691 R C 2.699 179.027 176.300 0.047 0.000 1.138 691 R CA 1.288 57.417 56.100 0.048 0.000 0.936 691 R CB -0.294 30.046 30.300 0.066 0.000 0.839 691 R HN 0.239 nan 8.270 nan 0.000 0.429 692 R N -0.034 120.505 120.500 0.065 0.000 2.081 692 R HA -0.089 4.253 4.340 0.003 0.000 0.235 692 R C 2.386 178.686 176.300 0.000 0.000 1.131 692 R CA 1.483 57.630 56.100 0.079 0.000 0.960 692 R CB -0.386 29.981 30.300 0.112 0.000 0.856 692 R HN 0.336 nan 8.270 nan 0.000 0.436 693 A N 0.726 123.544 122.820 -0.003 0.000 1.883 693 A HA -0.270 4.052 4.320 0.003 0.000 0.217 693 A C 2.115 179.648 177.584 -0.085 0.000 1.186 693 A CA 1.626 53.641 52.037 -0.037 0.000 0.624 693 A CB -0.528 18.462 19.000 -0.017 0.000 0.822 693 A HN 0.222 nan 8.150 nan 0.000 0.444 694 Q N 0.335 120.098 119.800 -0.062 0.000 2.124 694 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 694 Q C 1.731 177.653 176.000 -0.129 0.000 0.977 694 Q CA 2.012 57.770 55.803 -0.076 0.000 0.850 694 Q CB -0.419 28.297 28.738 -0.036 0.000 0.901 694 Q HN 0.670 nan 8.270 nan 0.000 0.429 695 N N -0.775 117.836 118.700 -0.148 0.000 2.120 695 N HA -0.146 4.595 4.740 0.003 0.000 0.188 695 N C 1.704 176.835 175.510 -0.631 0.000 1.024 695 N CA 1.425 54.318 53.050 -0.262 0.000 0.852 695 N CB -0.767 37.650 38.487 -0.116 0.000 1.003 695 N HN 0.303 nan 8.380 nan 0.000 0.424 696 C N 0.887 119.801 119.300 -0.643 0.000 2.432 696 C HA -0.044 4.417 4.460 0.003 0.000 0.277 696 C C 2.393 177.118 174.990 -0.442 0.000 1.249 696 C CA 0.431 59.059 59.018 -0.649 0.000 1.725 696 C CB -1.437 26.088 27.740 -0.359 0.000 2.028 696 C HN 0.561 nan 8.230 nan 0.000 0.477 697 N N 0.704 119.234 118.700 -0.283 0.000 2.205 697 N HA -0.090 4.652 4.740 0.003 0.000 0.186 697 N C 1.489 176.891 175.510 -0.179 0.000 1.015 697 N CA 1.126 54.055 53.050 -0.201 0.000 0.862 697 N CB -0.182 38.227 38.487 -0.130 0.000 0.986 697 N HN 0.514 nan 8.380 nan 0.000 0.429 698 I N 0.398 120.860 120.570 -0.180 0.000 2.179 698 I HA -0.232 3.940 4.170 0.003 0.000 0.242 698 I C 2.227 178.264 176.117 -0.134 0.000 1.088 698 I CA 0.767 61.991 61.300 -0.128 0.000 1.357 698 I CB -0.162 37.783 38.000 -0.093 0.000 1.051 698 I HN 0.175 nan 8.210 nan 0.000 0.409 699 L N 0.685 121.786 121.223 -0.202 0.000 2.046 699 L HA -0.173 4.169 4.340 0.003 0.000 0.208 699 L C 2.246 179.008 176.870 -0.179 0.000 1.077 699 L CA 1.819 56.564 54.840 -0.159 0.000 0.747 699 L CB -0.385 41.555 42.059 -0.197 0.000 0.896 699 L HN 0.132 nan 8.230 nan 0.000 0.432 700 L N -0.736 120.326 121.223 -0.269 0.000 2.156 700 L HA -0.126 4.216 4.340 0.003 0.000 0.208 700 L C 2.602 179.390 176.870 -0.137 0.000 1.095 700 L CA 1.226 55.918 54.840 -0.247 0.000 0.770 700 L CB -0.695 41.170 42.059 -0.322 0.000 0.914 700 L HN 0.510 nan 8.230 nan 0.000 0.439 701 S N -0.618 115.012 115.700 -0.117 0.000 2.481 701 S HA -0.166 4.306 4.470 0.003 0.000 0.231 701 S C 2.023 176.593 174.600 -0.051 0.000 0.996 701 S CA 0.577 58.733 58.200 -0.073 0.000 0.942 701 S CB -0.146 63.014 63.200 -0.066 0.000 0.768 701 S HN 0.375 nan 8.310 nan 0.000 0.520 702 R N 0.196 120.664 120.500 -0.054 0.000 2.105 702 R HA 0.371 4.712 4.340 0.003 0.000 0.214 702 R C 2.333 178.621 176.300 -0.019 0.000 1.091 702 R CA 0.468 56.550 56.100 -0.029 0.000 1.007 702 R CB -0.258 30.028 30.300 -0.023 0.000 0.912 702 R HN 0.383 nan 8.270 nan 0.000 0.450 703 L N 1.012 122.216 121.223 -0.030 0.000 2.093 703 L HA -0.070 4.271 4.340 0.003 0.000 0.208 703 L C 0.381 177.247 176.870 -0.007 0.000 1.085 703 L CA 1.472 56.304 54.840 -0.012 0.000 0.755 703 L CB 0.007 42.052 42.059 -0.023 0.000 0.904 703 L HN 0.276 nan 8.230 nan 0.000 0.435 704 K N -0.053 120.334 120.400 -0.022 0.000 3.160 704 K HA -0.197 4.124 4.320 0.003 0.000 0.280 704 K C -0.476 176.125 176.600 0.001 0.000 1.154 704 K CA 0.354 56.633 56.287 -0.013 0.000 0.822 704 K CB -1.715 30.782 32.500 -0.005 0.000 1.239 704 K HN 0.288 nan 8.250 nan 0.000 0.489 705 L N 0.571 121.797 121.223 0.005 0.000 2.334 705 L HA 0.354 4.696 4.340 0.003 0.000 0.273 705 L C 1.015 177.904 176.870 0.033 0.000 1.013 705 L CA -0.779 54.077 54.840 0.028 0.000 0.816 705 L CB 1.834 43.924 42.059 0.050 0.000 1.278 705 L HN 0.178 nan 8.230 nan 0.000 0.431 706 S N 0.341 116.068 115.700 0.046 0.000 2.655 706 S HA 0.208 4.679 4.470 0.003 0.000 0.265 706 S C 0.738 175.394 174.600 0.094 0.000 1.240 706 S CA -0.676 57.559 58.200 0.057 0.000 0.986 706 S CB 0.881 64.110 63.200 0.048 0.000 0.985 706 S HN 0.612 nan 8.310 nan 0.000 0.562 707 N N 1.266 120.034 118.700 0.113 0.000 2.223 707 N HA -0.084 4.657 4.740 0.003 0.000 0.185 707 N C 0.954 176.523 175.510 0.098 0.000 1.016 707 N CA 1.275 54.407 53.050 0.137 0.000 0.863 707 N CB -0.730 37.835 38.487 0.131 0.000 0.983 707 N HN 0.634 nan 8.380 nan 0.000 0.429 708 D N 1.147 121.593 120.400 0.076 0.000 2.097 708 D HA -0.105 4.537 4.640 0.003 0.000 0.195 708 D C 1.769 178.110 176.300 0.069 0.000 0.989 708 D CA 0.935 54.973 54.000 0.063 0.000 0.827 708 D CB -0.192 40.639 40.800 0.052 0.000 0.966 708 D HN 0.407 nan 8.370 nan 0.000 0.456 709 E N 0.173 120.415 120.200 0.070 0.000 2.058 709 E HA -0.142 4.209 4.350 0.003 0.000 0.194 709 E C 2.367 179.021 176.600 0.090 0.000 0.997 709 E CA 0.579 57.021 56.400 0.070 0.000 0.801 709 E CB -0.088 29.648 29.700 0.061 0.000 0.746 709 E HN 0.299 nan 8.360 nan 0.000 0.450 710 I N 1.175 121.815 120.570 0.115 0.000 2.127 710 I HA -0.327 3.845 4.170 0.003 0.000 0.241 710 I C 2.615 178.821 176.117 0.149 0.000 1.075 710 I CA 1.322 62.715 61.300 0.155 0.000 1.334 710 I CB -0.264 37.873 38.000 0.229 0.000 1.040 710 I HN 0.036 nan 8.210 nan 0.000 0.405 711 K N 1.109 121.581 120.400 0.120 0.000 2.063 711 K HA -0.200 4.122 4.320 0.003 0.000 0.208 711 K C 2.323 178.982 176.600 0.098 0.000 1.048 711 K CA 1.451 57.801 56.287 0.106 0.000 0.928 711 K CB -0.045 32.496 32.500 0.068 0.000 0.713 711 K HN 0.190 nan 8.250 nan 0.000 0.442 712 R N -0.137 120.413 120.500 0.084 0.000 2.081 712 R HA -0.104 4.238 4.340 0.003 0.000 0.235 712 R C 2.438 178.785 176.300 0.079 0.000 1.131 712 R CA 1.251 57.395 56.100 0.073 0.000 0.960 712 R CB -0.413 29.924 30.300 0.061 0.000 0.856 712 R HN 0.283 nan 8.270 nan 0.000 0.436 713 A N 1.519 124.390 122.820 0.086 0.000 1.902 713 A HA -0.154 4.168 4.320 0.003 0.000 0.217 713 A C 2.061 179.703 177.584 0.096 0.000 1.181 713 A CA 1.217 53.305 52.037 0.085 0.000 0.623 713 A CB -0.337 18.717 19.000 0.090 0.000 0.818 713 A HN 0.072 nan 8.150 nan 0.000 0.443 714 I N 0.007 120.649 120.570 0.120 0.000 2.142 714 I HA -0.182 3.989 4.170 0.003 0.000 0.240 714 I C 2.435 178.632 176.117 0.134 0.000 1.078 714 I CA 0.974 62.350 61.300 0.126 0.000 1.343 714 I CB -1.429 36.665 38.000 0.158 0.000 1.046 714 I HN 0.197 nan 8.210 nan 0.000 0.405 715 L N 0.653 121.949 121.223 0.122 0.000 2.083 715 L HA -0.158 4.183 4.340 0.003 0.000 0.209 715 L C 2.309 179.253 176.870 0.124 0.000 1.083 715 L CA 2.292 57.206 54.840 0.122 0.000 0.752 715 L CB -1.541 40.573 42.059 0.093 0.000 0.899 715 L HN 0.437 nan 8.230 nan 0.000 0.433 716 T N -4.330 110.280 114.554 0.094 0.000 3.219 716 T HA 0.031 4.383 4.350 0.003 0.000 0.249 716 T C 0.972 175.705 174.700 0.055 0.000 1.099 716 T CA -0.278 61.864 62.100 0.071 0.000 0.988 716 T CB -0.101 68.799 68.868 0.053 0.000 0.999 716 T HN 0.157 nan 8.240 nan 0.000 0.550 717 M N 1.751 121.396 119.600 0.075 0.000 2.206 717 M HA -0.185 4.297 4.480 0.003 0.000 0.197 717 M C 0.211 176.522 176.300 0.018 0.000 0.375 717 M CA 1.026 56.347 55.300 0.035 0.000 0.410 717 M CB -2.767 29.809 32.600 -0.040 0.000 1.204 717 M HN 0.700 nan 8.290 nan 0.000 0.932 718 D N 0.595 121.019 120.400 0.041 0.000 2.737 718 D HA -0.199 4.443 4.640 0.003 0.000 0.238 718 D C 1.080 177.394 176.300 0.024 0.000 1.157 718 D CA 1.459 55.482 54.000 0.037 0.000 0.694 718 D CB -0.100 40.722 40.800 0.036 0.000 1.021 718 D HN 0.839 nan 8.370 nan 0.000 0.420 719 E N -0.754 119.461 120.200 0.025 0.000 2.274 719 E HA -0.184 4.168 4.350 0.003 0.000 0.194 719 E C 1.133 177.745 176.600 0.021 0.000 0.996 719 E CA 0.562 56.974 56.400 0.019 0.000 0.840 719 E CB 0.008 29.720 29.700 0.019 0.000 0.772 719 E HN 0.352 nan 8.360 nan 0.000 0.491 720 Q N 0.687 120.502 119.800 0.026 0.000 2.360 720 Q HA 0.071 4.412 4.340 0.003 0.000 0.202 720 Q C -0.401 175.615 176.000 0.026 0.000 0.915 720 Q CA 0.281 56.099 55.803 0.025 0.000 0.943 720 Q CB 0.402 29.157 28.738 0.028 0.000 1.064 720 Q HN 0.409 nan 8.270 nan 0.000 0.511 721 E N 0.850 121.066 120.200 0.027 0.000 2.340 721 E HA -0.176 4.176 4.350 0.003 0.000 0.240 721 E C -0.526 176.093 176.600 0.031 0.000 1.154 721 E CA 0.330 56.746 56.400 0.026 0.000 0.717 721 E CB -0.600 29.113 29.700 0.021 0.000 1.250 721 E HN 0.248 nan 8.360 nan 0.000 0.386 722 D N -0.206 120.217 120.400 0.038 0.000 2.349 722 D HA 0.091 4.732 4.640 0.003 0.000 0.214 722 D C 0.422 176.752 176.300 0.049 0.000 1.063 722 D CA 0.438 54.463 54.000 0.041 0.000 0.847 722 D CB 0.398 41.225 40.800 0.045 0.000 0.933 722 D HN 0.297 nan 8.370 nan 0.000 0.513 723 L N 2.077 123.332 121.223 0.054 0.000 2.445 723 L HA 0.333 4.675 4.340 0.003 0.000 0.252 723 L C -2.457 174.453 176.870 0.066 0.000 1.105 723 L CA -1.703 53.176 54.840 0.065 0.000 0.943 723 L CB 1.632 43.736 42.059 0.076 0.000 1.277 723 L HN -0.359 nan 8.230 nan 0.000 0.465 724 P HA 0.078 nan 4.420 nan 0.000 0.271 724 P C 0.548 177.908 177.300 0.100 0.000 1.233 724 P CA -0.226 62.913 63.100 0.065 0.000 0.789 724 P CB 0.933 32.665 31.700 0.053 0.000 0.951 725 K N 0.960 121.429 120.400 0.114 0.000 2.059 725 K HA -0.218 4.103 4.320 0.003 0.000 0.212 725 K C 1.489 178.225 176.600 0.227 0.000 1.050 725 K CA 2.149 58.566 56.287 0.216 0.000 0.927 725 K CB -0.477 32.111 32.500 0.147 0.000 0.714 725 K HN 0.652 nan 8.250 nan 0.000 0.447 726 D N 0.340 120.817 120.400 0.127 0.000 2.224 726 D HA -0.159 4.483 4.640 0.003 0.000 0.205 726 D C 1.747 178.077 176.300 0.050 0.000 0.965 726 D CA 0.988 55.038 54.000 0.083 0.000 0.852 726 D CB -0.054 40.783 40.800 0.062 0.000 0.947 726 D HN 0.115 nan 8.370 nan 0.000 0.494 727 M N 0.261 119.896 119.600 0.059 0.000 2.200 727 M HA 0.061 4.543 4.480 0.003 0.000 0.265 727 M C 2.554 178.880 176.300 0.043 0.000 1.066 727 M CA 0.540 55.872 55.300 0.054 0.000 1.127 727 M CB -0.634 32.001 32.600 0.059 0.000 1.379 727 M HN 0.072 nan 8.290 nan 0.000 0.420 728 L N -0.174 121.074 121.223 0.042 0.000 2.046 728 L HA -0.214 4.128 4.340 0.003 0.000 0.208 728 L C 2.491 179.234 176.870 -0.212 0.000 1.077 728 L CA 1.248 56.082 54.840 -0.010 0.000 0.747 728 L CB -0.570 41.557 42.059 0.113 0.000 0.896 728 L HN 0.373 nan 8.230 nan 0.000 0.432 729 E N -0.354 119.647 120.200 -0.331 0.000 2.038 729 E HA -0.274 4.078 4.350 0.003 0.000 0.195 729 E C 2.278 178.738 176.600 -0.232 0.000 1.000 729 E CA 1.382 57.511 56.400 -0.452 0.000 0.803 729 E CB 0.102 29.635 29.700 -0.277 0.000 0.750 729 E HN 0.395 nan 8.360 nan 0.000 0.448 730 Q N 0.012 119.757 119.800 -0.092 0.000 2.084 730 Q HA -0.163 4.178 4.340 0.003 0.000 0.202 730 Q C 2.286 178.322 176.000 0.060 0.000 0.978 730 Q CA 0.760 56.559 55.803 -0.006 0.000 0.844 730 Q CB -0.344 28.472 28.738 0.130 0.000 0.898 730 Q HN 0.284 nan 8.270 nan 0.000 0.426 731 L N 0.428 121.712 121.223 0.101 0.000 2.131 731 L HA -0.104 4.238 4.340 0.003 0.000 0.210 731 L C 2.128 179.060 176.870 0.104 0.000 1.092 731 L CA 1.243 56.208 54.840 0.208 0.000 0.759 731 L CB -0.602 41.569 42.059 0.186 0.000 0.903 731 L HN 0.164 nan 8.230 nan 0.000 0.435 732 L N -1.401 119.778 121.223 -0.073 0.000 2.376 732 L HA -0.174 4.168 4.340 0.003 0.000 0.219 732 L C 2.264 179.038 176.870 -0.159 0.000 1.133 732 L CA 0.795 55.556 54.840 -0.132 0.000 0.816 732 L CB -0.302 41.622 42.059 -0.226 0.000 0.933 732 L HN 0.243 nan 8.230 nan 0.000 0.449 733 K N -0.262 119.970 120.400 -0.279 0.000 2.137 733 K HA 0.001 4.323 4.320 0.003 0.000 0.202 733 K C 0.558 176.864 176.600 -0.491 0.000 1.052 733 K CA 0.887 56.889 56.287 -0.476 0.000 0.961 733 K CB 0.108 32.138 32.500 -0.783 0.000 0.741 733 K HN 0.146 nan 8.250 nan 0.000 0.452 734 F N 1.574 121.580 119.950 0.094 0.000 2.894 734 F HA 0.157 4.685 4.527 0.002 0.000 0.310 734 F C -0.042 175.874 175.800 0.194 0.000 1.204 734 F CA -0.707 57.385 58.000 0.154 0.000 1.290 734 F CB 0.279 39.403 39.000 0.206 0.000 1.317 734 F HN -0.317 nan 8.300 nan 0.000 0.545 735 V N 2.488 122.526 119.914 0.208 0.000 2.465 735 V HA 0.253 4.374 4.120 0.003 0.000 0.279 735 V C -1.860 174.301 176.094 0.111 0.000 1.045 735 V CA -1.909 60.516 62.300 0.209 0.000 0.938 735 V CB 1.168 33.076 31.823 0.141 0.000 0.986 735 V HN 0.123 nan 8.190 nan 0.000 0.467 736 P HA 0.227 nan 4.420 nan 0.000 0.271 736 P C -0.370 176.925 177.300 -0.009 0.000 1.216 736 P CA -0.173 62.919 63.100 -0.014 0.000 0.771 736 P CB 0.531 32.159 31.700 -0.121 0.000 0.864 737 E N 1.514 121.715 120.200 0.002 0.000 2.280 737 E HA 0.100 4.452 4.350 0.003 0.000 0.264 737 E C 0.943 177.532 176.600 -0.018 0.000 1.064 737 E CA -0.738 55.658 56.400 -0.007 0.000 0.900 737 E CB 0.885 30.588 29.700 0.006 0.000 1.123 737 E HN 0.242 nan 8.360 nan 0.000 0.418 738 K N 1.138 121.523 120.400 -0.025 0.000 2.089 738 K HA -0.232 4.089 4.320 0.003 0.000 0.210 738 K C 1.958 178.553 176.600 -0.010 0.000 1.048 738 K CA 2.427 58.698 56.287 -0.027 0.000 0.926 738 K CB -0.300 32.182 32.500 -0.030 0.000 0.714 738 K HN 0.460 nan 8.250 nan 0.000 0.448 739 S N -0.423 115.280 115.700 0.004 0.000 2.414 739 S HA -0.062 4.409 4.470 0.003 0.000 0.227 739 S C 1.379 175.998 174.600 0.032 0.000 1.022 739 S CA 0.848 59.063 58.200 0.025 0.000 0.958 739 S CB -0.296 62.928 63.200 0.041 0.000 0.797 739 S HN 0.307 nan 8.310 nan 0.000 0.493 740 D N 2.688 123.103 120.400 0.025 0.000 2.117 740 D HA -0.070 4.571 4.640 0.003 0.000 0.197 740 D C 2.039 178.360 176.300 0.035 0.000 0.987 740 D CA 1.504 55.524 54.000 0.033 0.000 0.829 740 D CB -0.545 40.272 40.800 0.028 0.000 0.961 740 D HN 0.689 nan 8.370 nan 0.000 0.460 741 I N -0.328 120.246 120.570 0.008 0.000 2.286 741 I HA -0.172 4.000 4.170 0.003 0.000 0.245 741 I C 1.411 177.549 176.117 0.034 0.000 1.104 741 I CA 1.396 62.697 61.300 0.003 0.000 1.397 741 I CB -0.086 37.874 38.000 -0.067 0.000 1.072 741 I HN -0.308 nan 8.210 nan 0.000 0.417 742 D N 1.431 121.842 120.400 0.019 0.000 2.149 742 D HA -0.217 4.424 4.640 0.003 0.000 0.194 742 D C 2.069 178.391 176.300 0.036 0.000 1.001 742 D CA 1.700 55.713 54.000 0.021 0.000 0.849 742 D CB -0.354 40.457 40.800 0.018 0.000 0.939 742 D HN 0.390 nan 8.370 nan 0.000 0.449 743 L N 0.375 121.631 121.223 0.055 0.000 2.005 743 L HA -0.075 4.267 4.340 0.003 0.000 0.207 743 L C 2.160 179.111 176.870 0.136 0.000 1.072 743 L CA 1.451 56.339 54.840 0.079 0.000 0.744 743 L CB -0.736 41.371 42.059 0.079 0.000 0.895 743 L HN 0.022 nan 8.230 nan 0.000 0.433 744 L N -0.697 120.620 121.223 0.157 0.000 2.141 744 L HA -0.158 4.184 4.340 0.003 0.000 0.209 744 L C 2.463 179.450 176.870 0.196 0.000 1.094 744 L CA 0.915 55.882 54.840 0.212 0.000 0.763 744 L CB -0.560 41.672 42.059 0.288 0.000 0.908 744 L HN 0.255 nan 8.230 nan 0.000 0.437 745 E N 0.280 120.593 120.200 0.190 0.000 2.147 745 E HA -0.258 4.093 4.350 0.003 0.000 0.199 745 E C 2.079 178.657 176.600 -0.038 0.000 1.005 745 E CA 1.081 57.549 56.400 0.113 0.000 0.810 745 E CB -0.043 29.689 29.700 0.053 0.000 0.736 745 E HN 0.264 nan 8.360 nan 0.000 0.460 746 E N -0.474 119.664 120.200 -0.104 0.000 2.333 746 E HA -0.154 4.198 4.350 0.003 0.000 0.198 746 E C 0.414 176.686 176.600 -0.545 0.000 1.007 746 E CA 0.895 57.100 56.400 -0.325 0.000 0.845 746 E CB 0.030 29.479 29.700 -0.419 0.000 0.766 746 E HN 0.495 nan 8.360 nan 0.000 0.507 747 H N -0.664 118.357 119.070 -0.081 0.000 2.665 747 H HA 0.114 4.672 4.556 0.003 0.000 0.248 747 H C 1.297 176.494 175.328 -0.218 0.000 1.175 747 H CA 0.003 55.984 56.048 -0.111 0.000 0.952 747 H CB 0.450 30.144 29.762 -0.114 0.000 1.883 747 H HN 0.165 nan 8.280 nan 0.000 0.623 748 K N 0.016 120.292 120.400 -0.208 0.000 2.362 748 K HA -0.106 4.216 4.320 0.003 0.000 0.200 748 K C 0.490 176.948 176.600 -0.237 0.000 1.046 748 K CA 1.133 57.219 56.287 -0.335 0.000 0.952 748 K CB 0.038 32.421 32.500 -0.195 0.000 0.753 748 K HN 0.182 nan 8.250 nan 0.000 0.466 749 H N 1.044 120.077 119.070 -0.062 0.000 2.526 749 H HA 0.196 4.754 4.556 0.002 0.000 0.274 749 H C -0.064 175.253 175.328 -0.020 0.000 0.999 749 H CA 0.314 56.344 56.048 -0.029 0.000 1.157 749 H CB 0.527 30.288 29.762 -0.002 0.000 1.407 749 H HN 0.459 nan 8.280 nan 0.000 0.568 750 E N 0.375 120.607 120.200 0.054 0.000 2.887 750 E HA 0.147 4.498 4.350 0.003 0.000 0.206 750 E C 1.225 177.787 176.600 -0.063 0.000 0.983 750 E CA -0.029 56.397 56.400 0.042 0.000 1.141 750 E CB 0.688 30.455 29.700 0.112 0.000 1.061 750 E HN 0.193 nan 8.360 nan 0.000 0.468 751 L N 1.601 122.743 121.223 -0.136 0.000 2.081 751 L HA -0.229 4.112 4.340 0.003 0.000 0.212 751 L C 2.091 178.910 176.870 -0.084 0.000 1.080 751 L CA 1.611 56.339 54.840 -0.187 0.000 0.754 751 L CB -0.678 41.260 42.059 -0.203 0.000 0.893 751 L HN 0.386 nan 8.230 nan 0.000 0.433 752 D N -0.376 120.003 120.400 -0.035 0.000 2.310 752 D HA -0.173 4.469 4.640 0.003 0.000 0.212 752 D C 1.826 178.126 176.300 -0.000 0.000 0.965 752 D CA 0.600 54.596 54.000 -0.008 0.000 0.879 752 D CB -0.149 40.656 40.800 0.008 0.000 0.921 752 D HN 0.303 nan 8.370 nan 0.000 0.510 753 R N -0.150 120.349 120.500 -0.001 0.000 2.254 753 R HA 0.250 4.591 4.340 0.003 0.000 0.195 753 R C 1.072 177.326 176.300 -0.077 0.000 0.957 753 R CA -0.157 55.948 56.100 0.009 0.000 1.024 753 R CB -0.159 30.204 30.300 0.105 0.000 0.952 753 R HN 0.306 nan 8.270 nan 0.000 0.484 754 M N 1.068 120.605 119.600 -0.104 0.000 2.248 754 M HA 0.114 4.596 4.480 0.003 0.000 0.345 754 M C 0.603 176.853 176.300 -0.083 0.000 1.243 754 M CA -0.046 55.175 55.300 -0.132 0.000 1.090 754 M CB 0.807 33.332 32.600 -0.126 0.000 1.683 754 M HN 0.015 nan 8.290 nan 0.000 0.450 755 A N 3.439 126.203 122.820 -0.094 0.000 2.475 755 A HA 0.023 4.344 4.320 0.003 0.000 0.239 755 A C 1.229 178.798 177.584 -0.025 0.000 1.087 755 A CA 0.025 52.028 52.037 -0.057 0.000 0.779 755 A CB 0.192 19.153 19.000 -0.064 0.000 1.036 755 A HN 1.027 nan 8.150 nan 0.000 0.506 756 K N 0.576 120.966 120.400 -0.016 0.000 2.020 756 K HA -0.207 4.114 4.320 0.003 0.000 0.212 756 K C 2.069 178.697 176.600 0.047 0.000 1.050 756 K CA 1.904 58.193 56.287 0.004 0.000 0.929 756 K CB -0.356 32.128 32.500 -0.027 0.000 0.714 756 K HN 0.770 nan 8.250 nan 0.000 0.443 757 A N 1.050 123.886 122.820 0.026 0.000 1.930 757 A HA -0.186 4.135 4.320 0.003 0.000 0.217 757 A C 1.598 179.267 177.584 0.143 0.000 1.175 757 A CA 2.131 54.216 52.037 0.080 0.000 0.627 757 A CB -0.607 18.399 19.000 0.009 0.000 0.815 757 A HN 0.456 nan 8.150 nan 0.000 0.443 758 D N -1.004 119.435 120.400 0.064 0.000 2.097 758 D HA -0.127 4.514 4.640 0.003 0.000 0.195 758 D C 2.147 178.495 176.300 0.080 0.000 0.989 758 D CA 1.601 55.629 54.000 0.047 0.000 0.827 758 D CB -0.126 40.656 40.800 -0.030 0.000 0.966 758 D HN 0.418 nan 8.370 nan 0.000 0.456 759 R N -0.059 120.483 120.500 0.070 0.000 2.075 759 R HA -0.107 4.234 4.340 0.003 0.000 0.232 759 R C 1.937 178.329 176.300 0.153 0.000 1.126 759 R CA 0.955 57.111 56.100 0.093 0.000 0.963 759 R CB -0.828 29.504 30.300 0.053 0.000 0.858 759 R HN 0.227 nan 8.270 nan 0.000 0.435 760 F N 0.691 120.653 119.950 0.020 0.000 2.069 760 F HA -0.158 4.370 4.527 0.002 0.000 0.298 760 F C 1.620 177.411 175.800 -0.015 0.000 1.113 760 F CA 1.795 59.796 58.000 0.001 0.000 1.214 760 F CB -0.472 38.518 39.000 -0.017 0.000 0.978 760 F HN 0.042 nan 8.300 nan 0.000 0.474 761 L N -0.966 120.146 121.223 -0.184 0.000 2.083 761 L HA -0.208 4.133 4.340 0.003 0.000 0.209 761 L C 2.463 179.190 176.870 -0.238 0.000 1.083 761 L CA 1.528 56.184 54.840 -0.308 0.000 0.752 761 L CB -0.836 41.204 42.059 -0.032 0.000 0.899 761 L HN 0.298 nan 8.230 nan 0.000 0.433 762 F N 0.890 120.721 119.950 -0.198 0.000 2.113 762 F HA -0.173 4.356 4.527 0.002 0.000 0.297 762 F C 2.573 178.255 175.800 -0.197 0.000 1.103 762 F CA 1.395 59.301 58.000 -0.157 0.000 1.248 762 F CB 0.013 38.962 39.000 -0.085 0.000 0.999 762 F HN -0.035 nan 8.300 nan 0.000 0.475 763 E N 0.222 120.403 120.200 -0.031 0.000 2.085 763 E HA -0.202 4.150 4.350 0.003 0.000 0.194 763 E C 2.216 178.596 176.600 -0.368 0.000 0.994 763 E CA 1.315 57.638 56.400 -0.128 0.000 0.801 763 E CB -0.521 29.169 29.700 -0.016 0.000 0.743 763 E HN 0.382 nan 8.360 nan 0.000 0.453 764 M N 0.623 119.873 119.600 -0.583 0.000 2.213 764 M HA -0.102 4.380 4.480 0.003 0.000 0.263 764 M C 2.309 178.125 176.300 -0.808 0.000 1.062 764 M CA 1.433 56.176 55.300 -0.928 0.000 1.105 764 M CB -1.413 30.334 32.600 -1.421 0.000 1.385 764 M HN 0.081 nan 8.290 nan 0.000 0.417 765 S N -0.363 114.977 115.700 -0.599 0.000 2.453 765 S HA -0.040 4.431 4.470 0.003 0.000 0.231 765 S C 1.831 176.196 174.600 -0.392 0.000 1.005 765 S CA 0.426 58.359 58.200 -0.446 0.000 0.949 765 S CB -0.223 62.728 63.200 -0.414 0.000 0.774 765 S HN 0.319 nan 8.310 nan 0.000 0.510 766 R N 0.956 121.186 120.500 -0.450 0.000 2.235 766 R HA 0.310 4.652 4.340 0.003 0.000 0.213 766 R C 0.479 176.687 176.300 -0.154 0.000 1.059 766 R CA 0.129 56.047 56.100 -0.302 0.000 0.997 766 R CB -0.844 29.279 30.300 -0.296 0.000 0.884 766 R HN 0.515 nan 8.270 nan 0.000 0.462 767 I N 2.423 122.914 120.570 -0.132 0.000 2.441 767 I HA -0.005 4.166 4.170 0.003 0.000 0.287 767 I C 1.001 177.137 176.117 0.033 0.000 1.049 767 I CA -0.325 60.967 61.300 -0.014 0.000 1.381 767 I CB 0.564 38.602 38.000 0.062 0.000 1.409 767 I HN 0.073 nan 8.210 nan 0.000 0.523 768 N N 7.106 125.836 118.700 0.049 0.000 2.411 768 N HA -0.130 4.611 4.740 0.003 0.000 0.261 768 N C 0.222 175.817 175.510 0.141 0.000 1.248 768 N CA 0.257 53.362 53.050 0.092 0.000 0.885 768 N CB 0.223 38.758 38.487 0.079 0.000 1.062 768 N HN 0.707 nan 8.380 nan 0.000 0.471 769 H N 1.903 120.919 119.070 -0.088 0.000 2.592 769 H HA -0.254 4.304 4.556 0.002 0.000 0.323 769 H C 0.334 175.606 175.328 -0.093 0.000 1.117 769 H CA 0.814 56.761 56.048 -0.168 0.000 1.120 769 H CB -1.050 28.515 29.762 -0.328 0.000 1.561 769 H HN 0.737 nan 8.280 nan 0.000 0.409 770 Y N 1.102 121.351 120.300 -0.084 0.000 2.114 770 Y HA -0.306 4.245 4.550 0.002 0.000 0.284 770 Y C 2.617 178.475 175.900 -0.070 0.000 1.143 770 Y CA 2.316 60.371 58.100 -0.073 0.000 1.135 770 Y CB -0.036 38.365 38.460 -0.099 0.000 0.980 770 Y HN 0.511 nan 8.280 nan 0.000 0.499 771 Q N -0.083 119.612 119.800 -0.175 0.000 2.061 771 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 771 Q C 2.121 177.992 176.000 -0.215 0.000 0.984 771 Q CA 2.202 57.859 55.803 -0.242 0.000 0.846 771 Q CB -0.189 28.472 28.738 -0.128 0.000 0.902 771 Q HN 0.663 nan 8.270 nan 0.000 0.421 772 Q N -0.448 119.242 119.800 -0.183 0.000 2.389 772 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 772 Q C 1.650 177.615 176.000 -0.058 0.000 0.944 772 Q CA 0.753 56.485 55.803 -0.118 0.000 0.908 772 Q CB -0.066 28.594 28.738 -0.130 0.000 1.002 772 Q HN 0.400 nan 8.270 nan 0.000 0.493 773 R N 0.079 120.519 120.500 -0.100 0.000 2.090 773 R HA 0.024 4.366 4.340 0.003 0.000 0.228 773 R C 2.245 178.563 176.300 0.030 0.000 1.110 773 R CA 0.779 56.883 56.100 0.005 0.000 0.973 773 R CB -0.183 30.092 30.300 -0.041 0.000 0.869 773 R HN 0.124 nan 8.270 nan 0.000 0.440 774 L N 0.969 122.100 121.223 -0.154 0.000 2.056 774 L HA -0.160 4.182 4.340 0.003 0.000 0.207 774 L C 2.355 179.210 176.870 -0.025 0.000 1.078 774 L CA 1.716 56.456 54.840 -0.168 0.000 0.749 774 L CB -0.328 41.469 42.059 -0.437 0.000 0.901 774 L HN 0.047 nan 8.230 nan 0.000 0.433 775 Q N -1.039 118.749 119.800 -0.020 0.000 2.079 775 Q HA -0.149 4.192 4.340 0.003 0.000 0.200 775 Q C 2.275 178.369 176.000 0.156 0.000 0.974 775 Q CA 2.130 57.978 55.803 0.075 0.000 0.840 775 Q CB -0.202 28.549 28.738 0.022 0.000 0.898 775 Q HN 0.510 nan 8.270 nan 0.000 0.430 776 S N 0.145 115.922 115.700 0.127 0.000 2.368 776 S HA -0.135 4.336 4.470 0.003 0.000 0.225 776 S C 1.628 176.270 174.600 0.070 0.000 1.030 776 S CA 1.134 59.416 58.200 0.136 0.000 0.999 776 S CB -0.460 62.905 63.200 0.275 0.000 0.844 776 S HN 0.404 nan 8.310 nan 0.000 0.459 777 L N 0.706 121.978 121.223 0.082 0.000 2.046 777 L HA -0.058 4.283 4.340 0.003 0.000 0.208 777 L C 2.009 178.905 176.870 0.043 0.000 1.077 777 L CA 1.763 56.612 54.840 0.016 0.000 0.747 777 L CB -1.019 41.071 42.059 0.052 0.000 0.896 777 L HN 0.327 nan 8.230 nan 0.000 0.432 778 Y N -0.736 119.564 120.300 -0.000 0.000 2.145 778 Y HA -0.316 4.236 4.550 0.002 0.000 0.286 778 Y C 2.441 178.359 175.900 0.029 0.000 1.145 778 Y CA 1.965 60.072 58.100 0.011 0.000 1.148 778 Y CB -0.858 37.617 38.460 0.024 0.000 0.981 778 Y HN 0.288 nan 8.280 nan 0.000 0.507 779 F N 1.203 121.100 119.950 -0.089 0.000 2.091 779 F HA -0.259 4.270 4.527 0.003 0.000 0.299 779 F C 2.576 178.279 175.800 -0.161 0.000 1.103 779 F CA 2.498 60.427 58.000 -0.118 0.000 1.228 779 F CB -0.507 38.493 39.000 -0.001 0.000 0.984 779 F HN 0.060 nan 8.300 nan 0.000 0.477 780 K N 0.524 120.803 120.400 -0.203 0.000 2.032 780 K HA -0.226 4.096 4.320 0.003 0.000 0.209 780 K C 2.058 178.481 176.600 -0.295 0.000 1.048 780 K CA 1.877 57.775 56.287 -0.648 0.000 0.927 780 K CB -0.208 31.758 32.500 -0.889 0.000 0.712 780 K HN 0.248 nan 8.250 nan 0.000 0.441 781 K N 0.188 120.449 120.400 -0.231 0.000 2.211 781 K HA -0.060 4.262 4.320 0.003 0.000 0.203 781 K C 1.631 178.120 176.600 -0.184 0.000 1.050 781 K CA 0.989 57.182 56.287 -0.156 0.000 0.945 781 K CB 0.137 32.572 32.500 -0.108 0.000 0.732 781 K HN 0.140 nan 8.250 nan 0.000 0.451 782 K N -0.207 119.996 120.400 -0.329 0.000 2.374 782 K HA 0.024 4.345 4.320 0.003 0.000 0.196 782 K C 1.359 177.790 176.600 -0.282 0.000 1.023 782 K CA 0.005 56.078 56.287 -0.357 0.000 1.103 782 K CB 0.180 32.323 32.500 -0.594 0.000 0.848 782 K HN 0.063 nan 8.250 nan 0.000 0.528 783 F N 1.932 121.666 119.950 -0.360 0.000 2.163 783 F HA -0.128 4.400 4.527 0.002 0.000 0.297 783 F C 2.174 177.889 175.800 -0.143 0.000 1.094 783 F CA 1.297 59.113 58.000 -0.307 0.000 1.290 783 F CB -0.058 38.893 39.000 -0.082 0.000 1.017 783 F HN -0.028 nan 8.300 nan 0.000 0.483 784 A N 0.803 123.669 122.820 0.077 0.000 1.877 784 A HA -0.253 4.068 4.320 0.003 0.000 0.216 784 A C 2.190 179.703 177.584 -0.119 0.000 1.186 784 A CA 1.932 53.972 52.037 0.005 0.000 0.620 784 A CB -1.132 17.916 19.000 0.080 0.000 0.822 784 A HN 0.669 nan 8.150 nan 0.000 0.443 785 E N -0.349 119.780 120.200 -0.118 0.000 2.152 785 E HA -0.181 4.170 4.350 0.003 0.000 0.192 785 E C 2.062 178.566 176.600 -0.161 0.000 0.983 785 E CA 0.915 57.244 56.400 -0.118 0.000 0.818 785 E CB -0.325 29.319 29.700 -0.093 0.000 0.758 785 E HN 0.593 nan 8.360 nan 0.000 0.467 786 R N 0.671 121.032 120.500 -0.232 0.000 2.092 786 R HA -0.040 4.301 4.340 0.003 0.000 0.231 786 R C 2.480 178.617 176.300 -0.272 0.000 1.119 786 R CA 1.293 57.244 56.100 -0.250 0.000 0.970 786 R CB -0.152 29.960 30.300 -0.312 0.000 0.864 786 R HN 0.081 nan 8.270 nan 0.000 0.440 787 V N 0.801 120.476 119.914 -0.399 0.000 2.358 787 V HA -0.187 3.934 4.120 0.003 0.000 0.246 787 V C 2.338 178.320 176.094 -0.186 0.000 1.047 787 V CA 1.885 63.984 62.300 -0.335 0.000 1.035 787 V CB -0.573 30.967 31.823 -0.473 0.000 0.658 787 V HN 0.387 nan 8.190 nan 0.000 0.452 788 A N -0.438 122.288 122.820 -0.158 0.000 2.070 788 A HA -0.251 4.071 4.320 0.003 0.000 0.220 788 A C 2.262 179.795 177.584 -0.086 0.000 1.159 788 A CA 1.881 53.858 52.037 -0.100 0.000 0.656 788 A CB -0.407 18.547 19.000 -0.078 0.000 0.800 788 A HN 0.667 nan 8.150 nan 0.000 0.453 789 E N -0.750 119.393 120.200 -0.096 0.000 2.076 789 E HA -0.075 4.276 4.350 0.003 0.000 0.190 789 E C 1.768 178.329 176.600 -0.066 0.000 0.979 789 E CA 1.199 57.555 56.400 -0.073 0.000 0.807 789 E CB -0.048 29.608 29.700 -0.074 0.000 0.761 789 E HN 0.268 nan 8.360 nan 0.000 0.454 790 V N 0.541 120.409 119.914 -0.076 0.000 2.599 790 V HA -0.089 4.033 4.120 0.003 0.000 0.245 790 V C 2.080 178.136 176.094 -0.063 0.000 1.046 790 V CA 1.339 63.603 62.300 -0.059 0.000 1.065 790 V CB -0.143 31.652 31.823 -0.047 0.000 0.703 790 V HN 0.175 nan 8.190 nan 0.000 0.464 791 K N 0.223 120.578 120.400 -0.075 0.000 2.009 791 K HA -0.143 4.179 4.320 0.003 0.000 0.210 791 K C -0.191 176.370 176.600 -0.066 0.000 1.049 791 K CA 2.149 58.391 56.287 -0.075 0.000 0.929 791 K CB -1.224 31.228 32.500 -0.081 0.000 0.714 791 K HN 0.436 nan 8.250 nan 0.000 0.440 792 P HA -0.172 nan 4.420 nan 0.000 0.219 792 P C 0.410 177.674 177.300 -0.061 0.000 1.146 792 P CA 1.450 64.516 63.100 -0.057 0.000 0.808 792 P CB 0.073 31.743 31.700 -0.050 0.000 0.779 793 K N -0.873 119.492 120.400 -0.059 0.000 2.116 793 K HA -0.006 4.316 4.320 0.003 0.000 0.203 793 K C 1.879 178.438 176.600 -0.068 0.000 1.052 793 K CA 0.923 57.174 56.287 -0.060 0.000 0.952 793 K CB -0.609 31.861 32.500 -0.049 0.000 0.729 793 K HN 0.004 nan 8.250 nan 0.000 0.446 794 V N 1.703 121.577 119.914 -0.066 0.000 2.515 794 V HA -0.161 3.961 4.120 0.003 0.000 0.250 794 V C 2.281 178.335 176.094 -0.067 0.000 1.058 794 V CA 1.513 63.773 62.300 -0.066 0.000 1.064 794 V CB -0.289 31.493 31.823 -0.069 0.000 0.675 794 V HN 0.279 nan 8.190 nan 0.000 0.461 795 E N 0.527 120.685 120.200 -0.070 0.000 2.072 795 E HA -0.091 4.260 4.350 0.003 0.000 0.190 795 E C 2.326 178.875 176.600 -0.085 0.000 0.982 795 E CA 1.380 57.739 56.400 -0.069 0.000 0.803 795 E CB -0.224 29.438 29.700 -0.063 0.000 0.755 795 E HN 0.501 nan 8.360 nan 0.000 0.453 796 A N 0.958 123.718 122.820 -0.101 0.000 1.877 796 A HA -0.165 4.157 4.320 0.003 0.000 0.216 796 A C 2.384 179.839 177.584 -0.214 0.000 1.186 796 A CA 1.492 53.439 52.037 -0.150 0.000 0.620 796 A CB -0.722 18.196 19.000 -0.136 0.000 0.822 796 A HN 0.257 nan 8.150 nan 0.000 0.443 797 I N -0.847 119.632 120.570 -0.153 0.000 2.226 797 I HA -0.245 3.927 4.170 0.003 0.000 0.245 797 I C 2.700 178.807 176.117 -0.018 0.000 1.100 797 I CA 1.625 62.865 61.300 -0.099 0.000 1.374 797 I CB -0.295 37.668 38.000 -0.061 0.000 1.057 797 I HN 0.354 nan 8.210 nan 0.000 0.413 798 R N 0.319 120.801 120.500 -0.031 0.000 2.075 798 R HA -0.173 4.168 4.340 0.003 0.000 0.232 798 R C 2.435 178.729 176.300 -0.010 0.000 1.126 798 R CA 2.008 58.106 56.100 -0.004 0.000 0.963 798 R CB -0.292 29.991 30.300 -0.028 0.000 0.858 798 R HN 0.298 nan 8.270 nan 0.000 0.435 799 S N -0.614 115.052 115.700 -0.057 0.000 2.345 799 S HA -0.039 4.433 4.470 0.003 0.000 0.219 799 S C 2.034 176.589 174.600 -0.074 0.000 1.031 799 S CA 1.312 59.475 58.200 -0.061 0.000 0.984 799 S CB -0.511 62.641 63.200 -0.080 0.000 0.874 799 S HN 0.575 nan 8.310 nan 0.000 0.451 800 G N 0.674 109.352 108.800 -0.203 0.000 2.440 800 G HA2 -0.172 3.789 3.960 0.003 0.000 0.218 800 G HA3 -0.172 3.789 3.960 0.003 0.000 0.218 800 G C 1.668 176.612 174.900 0.073 0.000 1.154 800 G CA 1.272 46.177 45.100 -0.324 0.000 0.767 800 G HN 0.580 nan 8.290 nan 0.000 0.552 801 S N -0.041 115.818 115.700 0.265 0.000 2.368 801 S HA -0.090 4.381 4.470 0.003 0.000 0.225 801 S C 2.102 176.884 174.600 0.305 0.000 1.030 801 S CA 1.377 59.883 58.200 0.509 0.000 0.999 801 S CB -0.187 63.270 63.200 0.429 0.000 0.844 801 S HN 0.661 nan 8.310 nan 0.000 0.459 802 E N 1.061 121.355 120.200 0.157 0.000 2.047 802 E HA -0.171 4.180 4.350 0.003 0.000 0.191 802 E C 1.904 178.596 176.600 0.153 0.000 0.987 802 E CA 0.966 57.431 56.400 0.109 0.000 0.799 802 E CB -0.050 29.672 29.700 0.036 0.000 0.752 802 E HN 0.556 nan 8.360 nan 0.000 0.449 803 E N 0.111 120.374 120.200 0.105 0.000 2.038 803 E HA -0.186 4.165 4.350 0.003 0.000 0.195 803 E C 2.212 178.870 176.600 0.098 0.000 1.000 803 E CA 1.340 57.783 56.400 0.072 0.000 0.803 803 E CB -0.071 29.635 29.700 0.010 0.000 0.750 803 E HN 0.113 nan 8.360 nan 0.000 0.448 804 V N 0.579 120.564 119.914 0.118 0.000 2.392 804 V HA -0.246 3.875 4.120 0.003 0.000 0.249 804 V C 1.890 178.204 176.094 0.368 0.000 1.059 804 V CA 1.670 64.026 62.300 0.093 0.000 1.051 804 V CB -0.355 31.459 31.823 -0.015 0.000 0.658 804 V HN 0.251 nan 8.190 nan 0.000 0.455 805 F N 1.389 121.445 119.950 0.176 0.000 2.259 805 F HA -0.104 4.425 4.527 0.002 0.000 0.298 805 F C 2.382 178.121 175.800 -0.102 0.000 1.088 805 F CA 1.769 59.737 58.000 -0.054 0.000 1.358 805 F CB 0.041 38.962 39.000 -0.132 0.000 1.040 805 F HN 0.177 nan 8.300 nan 0.000 0.505 806 R N -0.807 119.787 120.500 0.157 0.000 2.437 806 R HA 0.230 4.571 4.340 0.003 0.000 0.257 806 R C 0.649 176.984 176.300 0.059 0.000 0.927 806 R CA 0.179 56.333 56.100 0.090 0.000 1.078 806 R CB -0.429 29.958 30.300 0.145 0.000 1.161 806 R HN 0.096 nan 8.270 nan 0.000 0.529 807 S N 0.834 116.578 115.700 0.072 0.000 2.506 807 S HA 0.104 4.576 4.470 0.003 0.000 0.291 807 S C 1.232 175.866 174.600 0.057 0.000 1.230 807 S CA 0.093 58.330 58.200 0.062 0.000 1.107 807 S CB 0.853 64.091 63.200 0.064 0.000 0.942 807 S HN 0.494 nan 8.310 nan 0.000 0.502 808 G N 4.056 112.882 108.800 0.043 0.000 2.448 808 G HA2 0.024 3.985 3.960 0.003 0.000 0.218 808 G HA3 0.024 3.985 3.960 0.003 0.000 0.218 808 G C 1.527 176.450 174.900 0.040 0.000 1.135 808 G CA 0.549 45.671 45.100 0.036 0.000 0.784 808 G HN 0.914 nan 8.290 nan 0.000 0.543 809 A N 0.504 123.352 122.820 0.047 0.000 1.933 809 A HA 0.067 4.389 4.320 0.003 0.000 0.218 809 A C 2.290 179.911 177.584 0.061 0.000 1.175 809 A CA 1.591 53.658 52.037 0.050 0.000 0.628 809 A CB -0.327 18.704 19.000 0.052 0.000 0.814 809 A HN 0.427 nan 8.150 nan 0.000 0.444 810 L N -0.016 121.258 121.223 0.084 0.000 2.072 810 L HA -0.023 4.319 4.340 0.003 0.000 0.205 810 L C 2.269 179.196 176.870 0.096 0.000 1.079 810 L CA 2.557 57.471 54.840 0.123 0.000 0.752 810 L CB -0.528 41.624 42.059 0.155 0.000 0.906 810 L HN 0.457 nan 8.230 nan 0.000 0.436 811 K N -1.100 119.341 120.400 0.069 0.000 2.148 811 K HA -0.244 4.078 4.320 0.003 0.000 0.204 811 K C 2.170 178.749 176.600 -0.036 0.000 1.050 811 K CA 1.497 57.794 56.287 0.017 0.000 0.942 811 K CB -0.078 32.423 32.500 0.001 0.000 0.724 811 K HN 0.332 nan 8.250 nan 0.000 0.446 812 Q N 1.132 120.907 119.800 -0.042 0.000 2.123 812 Q HA -0.065 4.277 4.340 0.003 0.000 0.199 812 Q C 1.953 177.832 176.000 -0.202 0.000 0.966 812 Q CA 1.172 56.900 55.803 -0.125 0.000 0.845 812 Q CB -0.198 28.489 28.738 -0.085 0.000 0.907 812 Q HN 0.464 nan 8.270 nan 0.000 0.439 813 L N -0.647 120.516 121.223 -0.099 0.000 2.056 813 L HA -0.103 4.239 4.340 0.003 0.000 0.207 813 L C 1.979 178.809 176.870 -0.066 0.000 1.078 813 L CA 1.129 55.919 54.840 -0.083 0.000 0.749 813 L CB -0.206 41.883 42.059 0.051 0.000 0.901 813 L HN 0.292 nan 8.230 nan 0.000 0.433 814 L N -0.240 120.974 121.223 -0.015 0.000 2.079 814 L HA -0.255 4.087 4.340 0.003 0.000 0.210 814 L C 2.591 179.441 176.870 -0.032 0.000 1.081 814 L CA 1.827 56.672 54.840 0.008 0.000 0.752 814 L CB -0.632 41.375 42.059 -0.087 0.000 0.896 814 L HN 0.452 nan 8.230 nan 0.000 0.433 815 E N 0.066 120.202 120.200 -0.107 0.000 2.106 815 E HA -0.173 4.178 4.350 0.003 0.000 0.192 815 E C 2.199 178.703 176.600 -0.160 0.000 0.984 815 E CA 1.191 57.519 56.400 -0.120 0.000 0.806 815 E CB 0.179 29.796 29.700 -0.138 0.000 0.750 815 E HN 0.251 nan 8.360 nan 0.000 0.458 816 V N 0.510 120.249 119.914 -0.291 0.000 2.358 816 V HA -0.208 3.913 4.120 0.003 0.000 0.246 816 V C 2.386 178.198 176.094 -0.470 0.000 1.047 816 V CA 1.343 63.390 62.300 -0.422 0.000 1.035 816 V CB -0.101 31.367 31.823 -0.591 0.000 0.658 816 V HN 0.219 nan 8.190 nan 0.000 0.452 817 V N -0.310 119.419 119.914 -0.308 0.000 2.427 817 V HA -0.211 3.910 4.120 0.003 0.000 0.248 817 V C 2.348 178.485 176.094 0.071 0.000 1.051 817 V CA 1.714 63.908 62.300 -0.176 0.000 1.048 817 V CB -0.565 31.240 31.823 -0.031 0.000 0.666 817 V HN 0.477 nan 8.190 nan 0.000 0.456 818 L N 1.127 122.480 121.223 0.216 0.000 1.989 818 L HA -0.124 4.217 4.340 0.003 0.000 0.211 818 L C 2.546 179.498 176.870 0.137 0.000 1.071 818 L CA 2.409 57.399 54.840 0.251 0.000 0.749 818 L CB -1.123 41.026 42.059 0.149 0.000 0.890 818 L HN 0.232 nan 8.230 nan 0.000 0.431 819 A N -0.699 122.172 122.820 0.085 0.000 1.903 819 A HA -0.280 4.042 4.320 0.003 0.000 0.219 819 A C 2.181 179.938 177.584 0.288 0.000 1.191 819 A CA 2.252 54.367 52.037 0.131 0.000 0.638 819 A CB -1.177 17.874 19.000 0.085 0.000 0.823 819 A HN 0.466 nan 8.150 nan 0.000 0.451 820 F N 0.141 120.131 119.950 0.067 0.000 2.095 820 F HA -0.107 4.421 4.527 0.003 0.000 0.298 820 F C 2.715 178.564 175.800 0.081 0.000 1.104 820 F CA 0.780 58.831 58.000 0.086 0.000 1.232 820 F CB -1.431 37.609 39.000 0.067 0.000 0.987 820 F HN 0.275 nan 8.300 nan 0.000 0.475 821 G N -0.631 108.308 108.800 0.233 0.000 2.408 821 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 821 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 821 G C 1.657 176.613 174.900 0.093 0.000 1.150 821 G CA 0.645 45.806 45.100 0.102 0.000 0.776 821 G HN 0.241 nan 8.290 nan 0.000 0.542 822 N N -0.660 118.108 118.700 0.114 0.000 2.309 822 N HA -0.074 4.667 4.740 0.003 0.000 0.182 822 N C 1.653 177.241 175.510 0.130 0.000 1.018 822 N CA 0.596 53.695 53.050 0.083 0.000 0.876 822 N CB -0.240 38.276 38.487 0.049 0.000 0.972 822 N HN 0.435 nan 8.380 nan 0.000 0.434 823 Y N 0.662 120.983 120.300 0.035 0.000 2.269 823 Y HA 0.133 4.685 4.550 0.003 0.000 0.294 823 Y C 2.169 178.063 175.900 -0.010 0.000 1.120 823 Y CA 1.142 59.252 58.100 0.017 0.000 1.159 823 Y CB -0.024 38.457 38.460 0.035 0.000 1.024 823 Y HN -0.058 nan 8.280 nan 0.000 0.532 824 M N -0.380 119.258 119.600 0.064 0.000 2.388 824 M HA -0.059 4.422 4.480 0.003 0.000 0.265 824 M C -0.048 176.210 176.300 -0.070 0.000 1.088 824 M CA 0.714 55.985 55.300 -0.049 0.000 1.134 824 M CB -0.037 32.555 32.600 -0.013 0.000 1.384 824 M HN -0.008 nan 8.290 nan 0.000 0.447 825 N N 2.240 120.920 118.700 -0.034 0.000 3.188 825 N HA 0.135 4.876 4.740 0.003 0.000 0.279 825 N C -0.801 174.681 175.510 -0.047 0.000 1.213 825 N CA 0.097 53.125 53.050 -0.038 0.000 1.138 825 N CB 0.085 38.561 38.487 -0.019 0.000 1.417 825 N HN 0.171 nan 8.380 nan 0.000 0.526 826 K N 0.551 120.907 120.400 -0.074 0.000 2.504 826 K HA 0.072 4.394 4.320 0.003 0.000 0.278 826 K C 1.180 177.751 176.600 -0.049 0.000 1.025 826 K CA 0.968 57.207 56.287 -0.080 0.000 1.093 826 K CB 0.146 32.590 32.500 -0.094 0.000 0.873 826 K HN 0.656 nan 8.250 nan 0.000 0.483 827 G N 2.217 110.993 108.800 -0.040 0.000 2.833 827 G HA2 -0.258 3.703 3.960 0.003 0.000 0.260 827 G HA3 -0.258 3.703 3.960 0.003 0.000 0.260 827 G C -0.528 174.364 174.900 -0.014 0.000 1.412 827 G CA -0.357 44.728 45.100 -0.025 0.000 0.986 827 G HN 0.544 nan 8.290 nan 0.000 0.556 828 Q N 0.955 120.749 119.800 -0.010 0.000 2.212 828 Q HA 0.684 5.026 4.340 0.003 0.000 0.238 828 Q C 1.379 177.374 176.000 -0.008 0.000 0.955 828 Q CA 0.159 55.960 55.803 -0.004 0.000 0.906 828 Q CB 0.991 29.730 28.738 0.001 0.000 1.215 828 Q HN 0.751 nan 8.270 nan 0.000 0.478 829 R N -0.602 119.897 120.500 -0.002 0.000 3.603 829 R HA -0.156 4.186 4.340 0.003 0.000 0.479 829 R C 0.151 176.450 176.300 -0.003 0.000 0.745 829 R CA 1.283 57.381 56.100 -0.004 0.000 1.476 829 R CB -1.835 28.458 30.300 -0.013 0.000 2.147 829 R HN 0.755 nan 8.270 nan 0.000 0.447 830 G N 0.388 109.184 108.800 -0.006 0.000 5.072 830 G HA2 0.223 4.184 3.960 0.003 0.000 0.208 830 G HA3 0.223 4.184 3.960 0.003 0.000 0.208 830 G C -0.703 174.182 174.900 -0.026 0.000 0.804 830 G CA -0.276 44.818 45.100 -0.009 0.000 0.619 830 G HN 0.031 nan 8.290 nan 0.000 0.427 831 N N 1.144 119.822 118.700 -0.037 0.000 2.818 831 N HA 0.521 5.263 4.740 0.003 0.000 0.301 831 N C 0.329 175.735 175.510 -0.173 0.000 1.821 831 N CA -0.142 52.847 53.050 -0.102 0.000 0.930 831 N CB 0.900 39.360 38.487 -0.045 0.000 1.263 831 N HN 0.463 nan 8.380 nan 0.000 0.487 832 A N 0.517 123.242 122.820 -0.158 0.000 2.340 832 A HA 0.357 4.679 4.320 0.003 0.000 0.268 832 A C -0.070 177.316 177.584 -0.331 0.000 1.100 832 A CA -0.108 51.865 52.037 -0.106 0.000 0.803 832 A CB 0.340 19.359 19.000 0.031 0.000 1.043 832 A HN 0.530 nan 8.150 nan 0.000 0.488 833 Y N 0.877 121.188 120.300 0.018 0.000 2.444 833 Y HA 0.429 4.980 4.550 0.002 0.000 0.249 833 Y C 1.352 177.216 175.900 -0.059 0.000 1.134 833 Y CA 0.718 58.809 58.100 -0.016 0.000 1.261 833 Y CB 0.681 39.125 38.460 -0.027 0.000 1.143 833 Y HN 0.914 nan 8.280 nan 0.000 0.523 834 G N -0.304 108.526 108.800 0.051 0.000 2.489 834 G HA2 0.442 4.403 3.960 0.003 0.000 0.291 834 G HA3 0.442 4.403 3.960 0.003 0.000 0.291 834 G C -1.745 173.153 174.900 -0.003 0.000 1.487 834 G CA -0.831 44.211 45.100 -0.098 0.000 0.795 834 G HN -0.019 nan 8.290 nan 0.000 0.513 835 F N -1.148 118.797 119.950 -0.009 0.000 2.650 835 F HA 0.807 5.336 4.527 0.002 0.000 0.320 835 F C -0.082 175.705 175.800 -0.023 0.000 1.091 835 F CA -1.722 56.267 58.000 -0.020 0.000 0.962 835 F CB 1.248 40.226 39.000 -0.036 0.000 1.363 835 F HN 0.364 nan 8.300 nan 0.000 0.482 836 K N 2.170 122.722 120.400 0.254 0.000 2.326 836 K HA 0.254 4.576 4.320 0.003 0.000 0.275 836 K C 1.313 178.009 176.600 0.160 0.000 1.018 836 K CA 0.085 56.451 56.287 0.131 0.000 0.962 836 K CB 1.653 34.192 32.500 0.066 0.000 0.953 836 K HN 0.887 nan 8.250 nan 0.000 0.475 837 I N -0.528 120.037 120.570 -0.008 0.000 2.567 837 I HA -0.276 3.896 4.170 0.003 0.000 0.257 837 I C 2.015 177.969 176.117 -0.271 0.000 1.184 837 I CA 1.428 62.616 61.300 -0.188 0.000 1.451 837 I CB -0.437 37.240 38.000 -0.538 0.000 1.089 837 I HN 0.504 nan 8.210 nan 0.000 0.441 838 S N 0.885 116.471 115.700 -0.190 0.000 2.442 838 S HA -0.128 4.343 4.470 0.003 0.000 0.236 838 S C 1.935 176.445 174.600 -0.150 0.000 1.007 838 S CA 1.251 59.345 58.200 -0.177 0.000 0.965 838 S CB -0.780 62.354 63.200 -0.110 0.000 0.773 838 S HN 0.559 nan 8.310 nan 0.000 0.504 839 S N 2.344 117.974 115.700 -0.116 0.000 2.400 839 S HA 0.039 4.510 4.470 0.003 0.000 0.232 839 S C 1.689 176.118 174.600 -0.285 0.000 1.025 839 S CA 1.271 59.351 58.200 -0.201 0.000 0.993 839 S CB -0.657 62.359 63.200 -0.306 0.000 0.808 839 S HN 0.495 nan 8.310 nan 0.000 0.478 840 L N 1.632 122.666 121.223 -0.316 0.000 2.081 840 L HA -0.151 4.190 4.340 0.003 0.000 0.212 840 L C 1.727 178.446 176.870 -0.252 0.000 1.080 840 L CA 0.961 55.499 54.840 -0.504 0.000 0.754 840 L CB -0.561 40.904 42.059 -0.990 0.000 0.893 840 L HN 0.306 nan 8.230 nan 0.000 0.433 841 N N -0.263 118.348 118.700 -0.148 0.000 2.449 841 N HA -0.049 4.692 4.740 0.003 0.000 0.191 841 N C 1.080 176.586 175.510 -0.007 0.000 1.161 841 N CA 0.539 53.588 53.050 -0.001 0.000 0.863 841 N CB 0.273 38.750 38.487 -0.016 0.000 0.980 841 N HN 0.290 nan 8.380 nan 0.000 0.458 842 K N 0.159 120.528 120.400 -0.051 0.000 2.374 842 K HA 0.297 4.618 4.320 0.003 0.000 0.202 842 K C 1.680 178.265 176.600 -0.025 0.000 1.040 842 K CA -0.174 56.087 56.287 -0.043 0.000 1.085 842 K CB 0.699 33.152 32.500 -0.079 0.000 0.873 842 K HN 0.184 nan 8.250 nan 0.000 0.539 843 I N 0.982 121.549 120.570 -0.005 0.000 2.226 843 I HA -0.219 3.952 4.170 0.003 0.000 0.245 843 I C 2.157 178.318 176.117 0.073 0.000 1.100 843 I CA 1.350 62.673 61.300 0.038 0.000 1.374 843 I CB -0.329 37.731 38.000 0.100 0.000 1.057 843 I HN -0.016 nan 8.210 nan 0.000 0.413 844 A N 0.136 123.002 122.820 0.078 0.000 2.168 844 A HA -0.149 4.172 4.320 0.003 0.000 0.215 844 A C 1.701 179.324 177.584 0.065 0.000 1.152 844 A CA 1.287 53.370 52.037 0.077 0.000 0.716 844 A CB -0.440 18.592 19.000 0.054 0.000 0.794 844 A HN 0.310 nan 8.150 nan 0.000 0.465 845 D N 0.015 120.439 120.400 0.040 0.000 2.178 845 D HA -0.024 4.618 4.640 0.003 0.000 0.202 845 D C 0.439 176.750 176.300 0.018 0.000 0.974 845 D CA 0.967 54.981 54.000 0.023 0.000 0.841 845 D CB -0.426 40.377 40.800 0.005 0.000 0.953 845 D HN 0.247 nan 8.370 nan 0.000 0.478 846 T N 2.629 117.194 114.554 0.019 0.000 2.799 846 T HA 0.141 4.493 4.350 0.003 0.000 0.296 846 T C 0.399 175.109 174.700 0.017 0.000 0.947 846 T CA -0.202 61.902 62.100 0.006 0.000 1.141 846 T CB 0.894 69.761 68.868 -0.002 0.000 0.891 846 T HN -0.164 nan 8.240 nan 0.000 0.533 847 K N 2.108 122.508 120.400 -0.001 0.000 2.203 847 K HA 0.426 4.747 4.320 0.003 0.000 0.251 847 K C 0.256 176.838 176.600 -0.029 0.000 0.944 847 K CA -0.675 55.613 56.287 0.001 0.000 0.829 847 K CB 1.913 34.412 32.500 -0.001 0.000 1.125 847 K HN 0.532 nan 8.250 nan 0.000 0.430 848 S N 0.650 116.331 115.700 -0.032 0.000 2.549 848 S HA -0.003 4.468 4.470 0.003 0.000 0.283 848 S C 1.111 175.679 174.600 -0.054 0.000 1.320 848 S CA -0.148 58.014 58.200 -0.064 0.000 1.058 848 S CB 0.308 63.474 63.200 -0.057 0.000 0.882 848 S HN 0.573 nan 8.310 nan 0.000 0.498 849 S N 4.521 120.181 115.700 -0.066 0.000 2.561 849 S HA 0.070 4.542 4.470 0.003 0.000 0.225 849 S C 1.425 175.999 174.600 -0.042 0.000 0.977 849 S CA 0.159 58.328 58.200 -0.051 0.000 0.926 849 S CB -0.434 62.733 63.200 -0.056 0.000 0.769 849 S HN 0.738 nan 8.310 nan 0.000 0.533 850 I N 0.945 121.488 120.570 -0.044 0.000 2.522 850 I HA 0.178 4.349 4.170 0.003 0.000 0.240 850 I C 0.463 176.564 176.117 -0.027 0.000 1.078 850 I CA 0.525 61.806 61.300 -0.032 0.000 1.422 850 I CB -0.016 37.967 38.000 -0.028 0.000 1.188 850 I HN 0.226 nan 8.210 nan 0.000 0.442 851 D N 0.435 120.817 120.400 -0.029 0.000 2.502 851 D HA 0.163 4.804 4.640 0.003 0.000 0.249 851 D C 0.392 176.671 176.300 -0.035 0.000 1.092 851 D CA -0.453 53.529 54.000 -0.031 0.000 0.839 851 D CB 1.292 42.071 40.800 -0.034 0.000 1.264 851 D HN -0.094 nan 8.370 nan 0.000 0.511 852 K N 2.747 123.128 120.400 -0.031 0.000 2.432 852 K HA 0.020 4.341 4.320 0.003 0.000 0.196 852 K C 0.497 177.081 176.600 -0.027 0.000 1.038 852 K CA 0.420 56.692 56.287 -0.024 0.000 0.986 852 K CB -0.187 32.303 32.500 -0.017 0.000 0.782 852 K HN 0.360 nan 8.250 nan 0.000 0.485 853 N N 0.509 119.177 118.700 -0.053 0.000 2.353 853 N HA 0.113 4.854 4.740 0.003 0.000 0.185 853 N C 0.040 175.422 175.510 -0.213 0.000 1.098 853 N CA 0.111 53.108 53.050 -0.089 0.000 0.872 853 N CB 0.262 38.693 38.487 -0.093 0.000 0.970 853 N HN 0.120 nan 8.380 nan 0.000 0.467 854 I N 1.796 122.270 120.570 -0.159 0.000 2.308 854 I HA 0.058 4.230 4.170 0.003 0.000 0.293 854 I C 0.838 176.980 176.117 0.041 0.000 1.078 854 I CA -0.384 60.830 61.300 -0.144 0.000 1.292 854 I CB 0.215 38.189 38.000 -0.042 0.000 1.423 854 I HN 0.128 nan 8.210 nan 0.000 0.493 855 T N 3.319 118.017 114.554 0.239 0.000 2.810 855 T HA 0.230 4.582 4.350 0.003 0.000 0.277 855 T C 1.150 175.992 174.700 0.237 0.000 0.973 855 T CA -0.712 61.532 62.100 0.239 0.000 0.949 855 T CB 1.380 70.414 68.868 0.276 0.000 1.075 855 T HN 0.481 nan 8.240 nan 0.000 0.537 856 L N 0.118 121.443 121.223 0.170 0.000 2.376 856 L HA 0.119 4.460 4.340 0.003 0.000 0.219 856 L C 2.130 179.179 176.870 0.298 0.000 1.133 856 L CA 0.884 55.847 54.840 0.203 0.000 0.816 856 L CB -0.475 41.667 42.059 0.139 0.000 0.933 856 L HN 0.717 nan 8.230 nan 0.000 0.449 857 L N -1.286 120.063 121.223 0.209 0.000 2.102 857 L HA -0.166 4.175 4.340 0.003 0.000 0.202 857 L C 2.601 179.523 176.870 0.087 0.000 1.076 857 L CA 0.730 55.650 54.840 0.133 0.000 0.761 857 L CB -0.510 41.562 42.059 0.021 0.000 0.921 857 L HN 0.358 nan 8.230 nan 0.000 0.444 858 H N -1.323 117.823 119.070 0.128 0.000 2.319 858 H HA -0.304 4.254 4.556 0.002 0.000 0.297 858 H C 2.016 177.432 175.328 0.146 0.000 1.097 858 H CA 2.509 58.622 56.048 0.108 0.000 1.285 858 H CB -0.512 29.309 29.762 0.099 0.000 1.368 858 H HN 0.421 nan 8.280 nan 0.000 0.495 859 Y N 1.039 121.469 120.300 0.217 0.000 2.181 859 Y HA -0.171 4.381 4.550 0.003 0.000 0.288 859 Y C 2.765 178.794 175.900 0.215 0.000 1.146 859 Y CA 0.889 59.093 58.100 0.172 0.000 1.164 859 Y CB -0.348 38.185 38.460 0.121 0.000 0.982 859 Y HN 0.064 nan 8.280 nan 0.000 0.515 860 L N -0.175 121.231 121.223 0.304 0.000 1.994 860 L HA -0.244 4.098 4.340 0.003 0.000 0.208 860 L C 2.258 179.168 176.870 0.068 0.000 1.071 860 L CA 1.905 56.886 54.840 0.235 0.000 0.745 860 L CB -0.534 41.663 42.059 0.231 0.000 0.892 860 L HN 0.344 nan 8.230 nan 0.000 0.431 861 I N -0.545 120.059 120.570 0.057 0.000 2.335 861 I HA -0.324 3.848 4.170 0.003 0.000 0.251 861 I C 2.323 178.441 176.117 0.002 0.000 1.129 861 I CA 1.636 62.946 61.300 0.017 0.000 1.402 861 I CB -0.282 37.715 38.000 -0.005 0.000 1.069 861 I HN 0.323 nan 8.210 nan 0.000 0.424 862 T N 0.622 115.164 114.554 -0.020 0.000 2.809 862 T HA -0.030 4.322 4.350 0.003 0.000 0.260 862 T C 1.906 176.549 174.700 -0.096 0.000 1.039 862 T CA 0.762 62.830 62.100 -0.053 0.000 1.141 862 T CB -0.011 68.821 68.868 -0.060 0.000 0.869 862 T HN 0.045 nan 8.240 nan 0.000 0.437 863 I N 1.329 121.786 120.570 -0.188 0.000 2.248 863 I HA -0.100 4.071 4.170 0.003 0.000 0.248 863 I C 2.442 178.555 176.117 -0.006 0.000 1.107 863 I CA 0.776 61.989 61.300 -0.144 0.000 1.373 863 I CB -1.255 36.638 38.000 -0.178 0.000 1.055 863 I HN 0.084 nan 8.210 nan 0.000 0.418 864 V N 0.099 120.030 119.914 0.029 0.000 2.667 864 V HA -0.222 3.900 4.120 0.003 0.000 0.252 864 V C 2.339 178.468 176.094 0.059 0.000 1.065 864 V CA 1.216 63.574 62.300 0.096 0.000 1.083 864 V CB -0.362 31.511 31.823 0.083 0.000 0.692 864 V HN 0.383 nan 8.190 nan 0.000 0.468 865 E N 0.549 120.761 120.200 0.020 0.000 2.048 865 E HA -0.252 4.099 4.350 0.003 0.000 0.202 865 E C 1.648 178.246 176.600 -0.004 0.000 1.021 865 E CA 1.944 58.348 56.400 0.007 0.000 0.825 865 E CB -0.148 29.551 29.700 -0.003 0.000 0.756 865 E HN 0.532 nan 8.360 nan 0.000 0.454 866 N N -0.692 117.997 118.700 -0.018 0.000 2.280 866 N HA 0.035 4.777 4.740 0.003 0.000 0.192 866 N C 0.808 176.276 175.510 -0.071 0.000 1.109 866 N CA 0.357 53.386 53.050 -0.036 0.000 0.855 866 N CB 0.617 39.084 38.487 -0.033 0.000 0.974 866 N HN 0.037 nan 8.380 nan 0.000 0.482 867 K N -0.540 119.812 120.400 -0.079 0.000 2.380 867 K HA 0.187 4.509 4.320 0.003 0.000 0.200 867 K C -0.286 176.050 176.600 -0.439 0.000 1.201 867 K CA 0.537 56.687 56.287 -0.228 0.000 0.916 867 K CB 0.702 33.112 32.500 -0.150 0.000 1.187 867 K HN 0.075 nan 8.250 nan 0.000 0.498 868 Y N 1.716 122.007 120.300 -0.015 0.000 2.535 868 Y HA 0.202 4.754 4.550 0.002 0.000 0.351 868 Y C -1.940 173.954 175.900 -0.010 0.000 1.050 868 Y CA -1.654 56.439 58.100 -0.012 0.000 1.168 868 Y CB 1.307 39.756 38.460 -0.017 0.000 1.116 868 Y HN -0.008 nan 8.280 nan 0.000 0.654 869 P HA -0.203 nan 4.420 nan 0.000 0.218 869 P C 1.618 178.955 177.300 0.061 0.000 1.149 869 P CA 1.853 64.986 63.100 0.054 0.000 0.817 869 P CB 0.276 31.989 31.700 0.021 0.000 0.785 870 S N -0.284 115.461 115.700 0.075 0.000 2.402 870 S HA -0.131 4.340 4.470 0.003 0.000 0.233 870 S C 2.045 176.681 174.600 0.061 0.000 1.030 870 S CA 1.400 59.639 58.200 0.064 0.000 1.003 870 S CB -1.892 61.352 63.200 0.074 0.000 0.813 870 S HN -0.011 nan 8.310 nan 0.000 0.477 871 V N 2.021 121.980 119.914 0.075 0.000 2.469 871 V HA -0.098 4.024 4.120 0.003 0.000 0.251 871 V C 2.295 178.415 176.094 0.043 0.000 1.064 871 V CA 1.622 63.955 62.300 0.056 0.000 1.066 871 V CB -0.848 31.003 31.823 0.048 0.000 0.667 871 V HN 0.548 nan 8.190 nan 0.000 0.461 872 L N 0.153 121.398 121.223 0.037 0.000 2.551 872 L HA -0.023 4.318 4.340 0.003 0.000 0.228 872 L C 1.864 178.743 176.870 0.014 0.000 1.153 872 L CA 0.693 55.544 54.840 0.019 0.000 0.851 872 L CB -0.628 41.440 42.059 0.015 0.000 0.959 872 L HN 0.331 nan 8.230 nan 0.000 0.451 873 N N 0.183 118.897 118.700 0.022 0.000 2.449 873 N HA -0.059 4.682 4.740 0.003 0.000 0.191 873 N C 1.614 177.136 175.510 0.020 0.000 1.161 873 N CA 0.196 53.257 53.050 0.018 0.000 0.863 873 N CB 0.081 38.582 38.487 0.022 0.000 0.980 873 N HN 0.258 nan 8.380 nan 0.000 0.458 874 L N 0.733 121.971 121.223 0.025 0.000 2.046 874 L HA -0.192 4.149 4.340 0.003 0.000 0.208 874 L C 1.758 178.640 176.870 0.021 0.000 1.077 874 L CA 1.555 56.417 54.840 0.037 0.000 0.747 874 L CB -0.645 41.448 42.059 0.058 0.000 0.896 874 L HN 0.444 nan 8.230 nan 0.000 0.432 875 N N -0.439 118.261 118.700 -0.000 0.000 2.244 875 N HA -0.278 4.464 4.740 0.003 0.000 0.183 875 N C 1.590 177.097 175.510 -0.005 0.000 1.016 875 N CA 1.318 54.362 53.050 -0.009 0.000 0.866 875 N CB -0.251 38.220 38.487 -0.026 0.000 0.980 875 N HN 0.308 nan 8.380 nan 0.000 0.430 876 E N 0.873 121.073 120.200 -0.001 0.000 2.051 876 E HA -0.004 4.347 4.350 0.003 0.000 0.189 876 E C 1.613 178.213 176.600 0.001 0.000 0.979 876 E CA 0.961 57.360 56.400 -0.001 0.000 0.803 876 E CB -0.078 29.623 29.700 0.001 0.000 0.761 876 E HN 0.511 nan 8.360 nan 0.000 0.451 877 E N -0.497 119.707 120.200 0.008 0.000 2.347 877 E HA -0.025 4.327 4.350 0.003 0.000 0.196 877 E C 0.458 177.059 176.600 0.002 0.000 1.008 877 E CA 0.424 56.830 56.400 0.011 0.000 0.852 877 E CB 0.200 29.913 29.700 0.023 0.000 0.783 877 E HN 0.232 nan 8.360 nan 0.000 0.505 878 L N 1.314 122.535 121.223 -0.004 0.000 3.154 878 L HA 0.282 4.624 4.340 0.003 0.000 0.266 878 L C 1.473 178.330 176.870 -0.022 0.000 1.300 878 L CA -0.236 54.591 54.840 -0.021 0.000 1.028 878 L CB 0.143 42.193 42.059 -0.015 0.000 1.412 878 L HN 0.050 nan 8.230 nan 0.000 0.564 879 R N -1.521 118.965 120.500 -0.024 0.000 2.152 879 R HA -0.088 4.254 4.340 0.003 0.000 0.232 879 R C 0.501 176.777 176.300 -0.040 0.000 1.117 879 R CA 1.224 57.309 56.100 -0.025 0.000 0.981 879 R CB -0.158 30.128 30.300 -0.022 0.000 0.870 879 R HN 0.206 nan 8.270 nan 0.000 0.451 880 D N 0.218 120.579 120.400 -0.064 0.000 2.328 880 D HA 0.073 4.715 4.640 0.003 0.000 0.221 880 D C 1.307 177.518 176.300 -0.149 0.000 1.072 880 D CA 0.106 54.046 54.000 -0.099 0.000 0.850 880 D CB 0.249 40.981 40.800 -0.114 0.000 0.922 880 D HN 0.161 nan 8.370 nan 0.000 0.516 881 I N 1.416 121.920 120.570 -0.109 0.000 2.226 881 I HA -0.143 4.028 4.170 0.003 0.000 0.245 881 I C -0.755 175.355 176.117 -0.011 0.000 1.100 881 I CA 1.026 62.279 61.300 -0.078 0.000 1.374 881 I CB -1.191 36.842 38.000 0.054 0.000 1.057 881 I HN -0.021 nan 8.210 nan 0.000 0.413 882 P HA -0.168 nan 4.420 nan 0.000 0.216 882 P C 1.589 178.889 177.300 -0.001 0.000 1.150 882 P CA 1.258 64.369 63.100 0.019 0.000 0.837 882 P CB -0.026 31.678 31.700 0.008 0.000 0.786 883 Q N -0.988 118.788 119.800 -0.039 0.000 2.137 883 Q HA 0.028 4.369 4.340 0.003 0.000 0.198 883 Q C 2.198 178.156 176.000 -0.071 0.000 0.960 883 Q CA 1.465 57.238 55.803 -0.050 0.000 0.847 883 Q CB -0.952 27.748 28.738 -0.064 0.000 0.915 883 Q HN 0.175 nan 8.270 nan 0.000 0.448 884 A N 0.996 123.728 122.820 -0.148 0.000 1.969 884 A HA -0.014 4.307 4.320 0.003 0.000 0.218 884 A C 2.273 179.872 177.584 0.025 0.000 1.169 884 A CA 1.490 53.395 52.037 -0.220 0.000 0.635 884 A CB -0.460 18.080 19.000 -0.767 0.000 0.810 884 A HN 0.327 nan 8.150 nan 0.000 0.445 885 A N -0.040 122.840 122.820 0.100 0.000 2.019 885 A HA -0.137 4.184 4.320 0.003 0.000 0.219 885 A C 1.987 179.642 177.584 0.118 0.000 1.164 885 A CA 1.646 53.799 52.037 0.193 0.000 0.644 885 A CB -0.320 18.778 19.000 0.163 0.000 0.805 885 A HN 0.528 nan 8.150 nan 0.000 0.449 886 K N -0.371 120.065 120.400 0.060 0.000 2.426 886 K HA 0.163 4.485 4.320 0.003 0.000 0.193 886 K C -0.347 176.269 176.600 0.027 0.000 1.028 886 K CA -0.062 56.248 56.287 0.038 0.000 1.047 886 K CB 0.293 32.804 32.500 0.018 0.000 0.821 886 K HN 0.255 nan 8.250 nan 0.000 0.513 887 V N 3.228 123.157 119.914 0.026 0.000 2.415 887 V HA -0.018 4.104 4.120 0.003 0.000 0.267 887 V C 0.250 176.352 176.094 0.012 0.000 1.042 887 V CA -0.395 61.908 62.300 0.004 0.000 1.000 887 V CB 0.226 32.037 31.823 -0.021 0.000 1.015 887 V HN 0.286 nan 8.190 nan 0.000 0.478 888 N N 4.044 122.749 118.700 0.007 0.000 2.430 888 N HA 0.108 4.849 4.740 0.003 0.000 0.265 888 N C 0.890 176.397 175.510 -0.005 0.000 1.100 888 N CA -0.678 52.376 53.050 0.008 0.000 0.961 888 N CB 0.964 39.458 38.487 0.011 0.000 1.075 888 N HN 0.636 nan 8.380 nan 0.000 0.478 889 M N 3.119 122.714 119.600 -0.009 0.000 2.288 889 M HA -0.026 4.456 4.480 0.003 0.000 0.266 889 M C 1.870 178.168 176.300 -0.003 0.000 1.072 889 M CA 1.517 56.805 55.300 -0.021 0.000 1.132 889 M CB -0.244 32.336 32.600 -0.034 0.000 1.386 889 M HN 0.562 nan 8.290 nan 0.000 0.432 890 T N 0.061 114.619 114.554 0.007 0.000 2.720 890 T HA -0.197 4.155 4.350 0.003 0.000 0.268 890 T C 1.700 176.407 174.700 0.012 0.000 1.037 890 T CA 1.823 63.931 62.100 0.013 0.000 1.144 890 T CB -0.234 68.643 68.868 0.016 0.000 0.864 890 T HN 0.558 nan 8.240 nan 0.000 0.444 891 E N 0.350 120.556 120.200 0.009 0.000 2.112 891 E HA -0.023 4.329 4.350 0.003 0.000 0.190 891 E C 2.270 178.874 176.600 0.005 0.000 0.979 891 E CA 0.404 56.809 56.400 0.008 0.000 0.814 891 E CB -0.141 29.563 29.700 0.005 0.000 0.762 891 E HN 0.403 nan 8.360 nan 0.000 0.460 892 L N 1.261 122.483 121.223 -0.001 0.000 1.970 892 L HA -0.218 4.124 4.340 0.003 0.000 0.212 892 L C 1.932 178.809 176.870 0.011 0.000 1.071 892 L CA 1.881 56.718 54.840 -0.004 0.000 0.751 892 L CB -0.372 41.676 42.059 -0.019 0.000 0.889 892 L HN 0.177 nan 8.230 nan 0.000 0.432 893 D N -0.307 120.101 120.400 0.014 0.000 2.182 893 D HA -0.240 4.401 4.640 0.003 0.000 0.201 893 D C 2.027 178.351 176.300 0.040 0.000 0.986 893 D CA 1.200 55.217 54.000 0.028 0.000 0.847 893 D CB 0.019 40.834 40.800 0.024 0.000 0.942 893 D HN 0.343 nan 8.370 nan 0.000 0.467 894 K N 0.940 121.358 120.400 0.031 0.000 2.097 894 K HA -0.119 4.203 4.320 0.003 0.000 0.205 894 K C 1.791 178.414 176.600 0.038 0.000 1.050 894 K CA 0.994 57.300 56.287 0.033 0.000 0.938 894 K CB 0.192 32.707 32.500 0.025 0.000 0.718 894 K HN 0.033 nan 8.250 nan 0.000 0.442 895 E N 0.450 120.669 120.200 0.030 0.000 2.072 895 E HA -0.130 4.222 4.350 0.003 0.000 0.191 895 E C 1.924 178.559 176.600 0.058 0.000 0.985 895 E CA 0.938 57.354 56.400 0.026 0.000 0.801 895 E CB 0.059 29.761 29.700 0.004 0.000 0.750 895 E HN 0.267 nan 8.360 nan 0.000 0.452 896 I N 0.847 121.471 120.570 0.090 0.000 2.394 896 I HA -0.201 3.971 4.170 0.003 0.000 0.251 896 I C 2.509 178.737 176.117 0.186 0.000 1.136 896 I CA 1.006 62.419 61.300 0.187 0.000 1.425 896 I CB -1.049 37.047 38.000 0.161 0.000 1.079 896 I HN 0.086 nan 8.210 nan 0.000 0.425 897 S N 0.684 116.452 115.700 0.113 0.000 2.368 897 S HA -0.183 4.288 4.470 0.003 0.000 0.224 897 S C 2.230 176.875 174.600 0.074 0.000 1.029 897 S CA 2.373 60.629 58.200 0.092 0.000 0.988 897 S CB -0.348 62.891 63.200 0.065 0.000 0.838 897 S HN 0.637 nan 8.310 nan 0.000 0.462 898 T N -0.139 114.458 114.554 0.072 0.000 2.904 898 T HA 0.033 4.385 4.350 0.003 0.000 0.267 898 T C 1.777 176.560 174.700 0.138 0.000 1.059 898 T CA 0.902 63.057 62.100 0.092 0.000 1.137 898 T CB -0.439 68.483 68.868 0.091 0.000 0.879 898 T HN 0.234 nan 8.240 nan 0.000 0.467 899 L N 1.404 122.667 121.223 0.066 0.000 2.027 899 L HA 0.225 4.567 4.340 0.003 0.000 0.206 899 L C 2.891 179.586 176.870 -0.292 0.000 1.074 899 L CA 1.601 56.429 54.840 -0.020 0.000 0.745 899 L CB -1.086 40.880 42.059 -0.155 0.000 0.898 899 L HN 0.313 nan 8.230 nan 0.000 0.433 900 R N -0.780 119.524 120.500 -0.327 0.000 2.070 900 R HA -0.147 4.194 4.340 0.003 0.000 0.233 900 R C 2.358 178.591 176.300 -0.112 0.000 1.137 900 R CA 1.895 57.851 56.100 -0.241 0.000 0.945 900 R CB -0.163 30.242 30.300 0.175 0.000 0.845 900 R HN 0.553 nan 8.270 nan 0.000 0.430 901 S N -0.846 114.829 115.700 -0.042 0.000 2.406 901 S HA -0.016 4.455 4.470 0.003 0.000 0.228 901 S C 2.101 176.629 174.600 -0.120 0.000 1.020 901 S CA 0.766 58.939 58.200 -0.045 0.000 0.965 901 S CB -0.364 62.834 63.200 -0.004 0.000 0.798 901 S HN 0.527 nan 8.310 nan 0.000 0.488 902 G N 1.588 110.302 108.800 -0.143 0.000 2.422 902 G HA2 -0.034 3.927 3.960 0.003 0.000 0.218 902 G HA3 -0.034 3.927 3.960 0.003 0.000 0.218 902 G C 1.343 175.628 174.900 -1.025 0.000 1.140 902 G CA 0.801 45.646 45.100 -0.425 0.000 0.775 902 G HN 0.445 nan 8.290 nan 0.000 0.545 903 L N 0.499 121.272 121.223 -0.750 0.000 2.072 903 L HA 0.219 4.561 4.340 0.003 0.000 0.205 903 L C 2.593 179.301 176.870 -0.270 0.000 1.079 903 L CA 1.968 56.491 54.840 -0.527 0.000 0.752 903 L CB -0.413 41.523 42.059 -0.206 0.000 0.906 903 L HN 0.174 nan 8.230 nan 0.000 0.436 904 K N -0.740 119.552 120.400 -0.181 0.000 2.147 904 K HA -0.150 4.171 4.320 0.003 0.000 0.205 904 K C 1.931 178.477 176.600 -0.091 0.000 1.049 904 K CA 1.219 57.452 56.287 -0.089 0.000 0.936 904 K CB -0.139 32.333 32.500 -0.047 0.000 0.722 904 K HN 0.461 nan 8.250 nan 0.000 0.446 905 A N 0.306 123.037 122.820 -0.148 0.000 1.929 905 A HA -0.064 4.258 4.320 0.003 0.000 0.216 905 A C 2.131 179.670 177.584 -0.075 0.000 1.176 905 A CA 1.208 53.181 52.037 -0.108 0.000 0.628 905 A CB -0.308 18.617 19.000 -0.125 0.000 0.816 905 A HN 0.147 nan 8.150 nan 0.000 0.444 906 V N 0.043 119.873 119.914 -0.140 0.000 2.323 906 V HA -0.241 3.881 4.120 0.003 0.000 0.244 906 V C 2.330 178.463 176.094 0.065 0.000 1.041 906 V CA 2.129 64.417 62.300 -0.019 0.000 1.025 906 V CB -0.908 30.878 31.823 -0.062 0.000 0.656 906 V HN 0.615 nan 8.190 nan 0.000 0.451 907 E N 0.089 120.297 120.200 0.013 0.000 2.118 907 E HA -0.217 4.135 4.350 0.003 0.000 0.195 907 E C 2.290 178.930 176.600 0.066 0.000 0.992 907 E CA 1.922 58.347 56.400 0.041 0.000 0.804 907 E CB -0.270 29.438 29.700 0.012 0.000 0.741 907 E HN 0.586 nan 8.360 nan 0.000 0.458 908 T N 0.571 115.154 114.554 0.050 0.000 2.737 908 T HA -0.168 4.183 4.350 0.003 0.000 0.265 908 T C 1.811 176.578 174.700 0.112 0.000 1.038 908 T CA 1.500 63.638 62.100 0.064 0.000 1.144 908 T CB -0.155 68.732 68.868 0.032 0.000 0.866 908 T HN 0.112 nan 8.240 nan 0.000 0.434 909 E N 0.863 121.138 120.200 0.125 0.000 2.204 909 E HA -0.045 4.306 4.350 0.003 0.000 0.194 909 E C 1.898 178.652 176.600 0.257 0.000 0.989 909 E CA 0.499 56.993 56.400 0.156 0.000 0.824 909 E CB -0.480 29.299 29.700 0.132 0.000 0.756 909 E HN 0.292 nan 8.360 nan 0.000 0.477 910 L N 0.724 122.131 121.223 0.307 0.000 2.093 910 L HA -0.075 4.266 4.340 0.003 0.000 0.208 910 L C 1.867 178.842 176.870 0.174 0.000 1.085 910 L CA 1.733 56.758 54.840 0.308 0.000 0.755 910 L CB -0.386 41.798 42.059 0.208 0.000 0.904 910 L HN 0.075 nan 8.230 nan 0.000 0.435 911 E N -1.147 119.131 120.200 0.131 0.000 2.072 911 E HA -0.279 4.072 4.350 0.003 0.000 0.191 911 E C 2.111 178.752 176.600 0.069 0.000 0.985 911 E CA 1.601 58.051 56.400 0.083 0.000 0.801 911 E CB -0.627 29.116 29.700 0.072 0.000 0.750 911 E HN 0.642 nan 8.360 nan 0.000 0.452 912 Y N 1.924 122.211 120.300 -0.021 0.000 2.097 912 Y HA -0.287 4.264 4.550 0.002 0.000 0.282 912 Y C 2.519 178.345 175.900 -0.123 0.000 1.152 912 Y CA 2.175 60.222 58.100 -0.088 0.000 1.136 912 Y CB -0.153 38.220 38.460 -0.144 0.000 0.975 912 Y HN -0.025 nan 8.280 nan 0.000 0.498 913 Q N 0.815 120.590 119.800 -0.042 0.000 2.119 913 Q HA -0.123 4.218 4.340 0.003 0.000 0.201 913 Q C 2.111 178.049 176.000 -0.103 0.000 0.972 913 Q CA 1.731 57.464 55.803 -0.118 0.000 0.847 913 Q CB -0.178 28.582 28.738 0.037 0.000 0.903 913 Q HN 0.479 nan 8.270 nan 0.000 0.433 914 K N -0.346 120.036 120.400 -0.030 0.000 2.147 914 K HA -0.060 4.262 4.320 0.003 0.000 0.205 914 K C 1.370 177.915 176.600 -0.091 0.000 1.049 914 K CA 1.276 57.546 56.287 -0.029 0.000 0.936 914 K CB -0.104 32.400 32.500 0.006 0.000 0.722 914 K HN 0.215 nan 8.250 nan 0.000 0.446 915 S N 0.896 116.500 115.700 -0.159 0.000 2.768 915 S HA 0.080 4.552 4.470 0.003 0.000 0.246 915 S C -0.106 174.344 174.600 -0.249 0.000 1.006 915 S CA -0.374 57.719 58.200 -0.178 0.000 1.075 915 S CB 0.118 63.216 63.200 -0.170 0.000 0.786 915 S HN 0.021 nan 8.310 nan 0.000 0.468 916 Q N 1.996 121.653 119.800 -0.239 0.000 2.359 916 Q HA 0.465 4.806 4.340 0.003 0.000 0.274 916 Q C -3.005 172.915 176.000 -0.133 0.000 1.074 916 Q CA -2.039 53.621 55.803 -0.239 0.000 0.810 916 Q CB 1.927 30.456 28.738 -0.348 0.000 1.342 916 Q HN 0.227 nan 8.270 nan 0.000 0.427 917 P HA 0.184 nan 4.420 nan 0.000 0.267 917 P C -2.503 174.771 177.300 -0.044 0.000 1.205 917 P CA -1.122 61.942 63.100 -0.060 0.000 0.765 917 P CB -0.366 31.305 31.700 -0.048 0.000 0.828 918 P HA 0.056 nan 4.420 nan 0.000 0.261 918 P C -0.263 177.034 177.300 -0.005 0.000 1.183 918 P CA 0.604 63.698 63.100 -0.010 0.000 0.761 918 P CB 0.242 31.939 31.700 -0.004 0.000 0.785 919 Q N 4.065 123.867 119.800 0.003 0.000 2.309 919 Q HA 0.418 4.760 4.340 0.003 0.000 0.264 919 Q C -2.237 173.774 176.000 0.018 0.000 1.008 919 Q CA -2.273 53.535 55.803 0.008 0.000 0.853 919 Q CB 0.788 29.531 28.738 0.008 0.000 1.314 919 Q HN 0.350 nan 8.270 nan 0.000 0.448 920 P HA 0.041 nan 4.420 nan 0.000 0.266 920 P C 0.615 177.932 177.300 0.028 0.000 1.195 920 P CA 0.647 63.760 63.100 0.021 0.000 0.768 920 P CB 0.415 32.126 31.700 0.018 0.000 0.838 921 G N 1.223 110.042 108.800 0.032 0.000 2.184 921 G HA2 -0.221 3.741 3.960 0.003 0.000 0.264 921 G HA3 -0.221 3.741 3.960 0.003 0.000 0.264 921 G C 0.007 174.939 174.900 0.053 0.000 0.975 921 G CA 0.256 45.380 45.100 0.040 0.000 0.642 921 G HN 0.723 nan 8.290 nan 0.000 0.536 922 D N 0.478 120.911 120.400 0.055 0.000 2.412 922 D HA 0.442 5.083 4.640 0.003 0.000 0.224 922 D C 0.984 177.338 176.300 0.091 0.000 1.093 922 D CA -0.413 53.635 54.000 0.079 0.000 0.850 922 D CB 0.362 41.201 40.800 0.065 0.000 1.046 922 D HN 0.326 nan 8.370 nan 0.000 0.507 923 K N 3.453 123.917 120.400 0.107 0.000 2.514 923 K HA 0.080 4.401 4.320 0.003 0.000 0.207 923 K C 1.010 177.671 176.600 0.101 0.000 1.035 923 K CA -0.478 55.859 56.287 0.083 0.000 1.113 923 K CB 0.543 33.072 32.500 0.049 0.000 0.846 923 K HN 0.322 nan 8.250 nan 0.000 0.491 924 F N 1.160 121.121 119.950 0.018 0.000 2.084 924 F HA -0.225 4.303 4.527 0.003 0.000 0.296 924 F C 1.892 177.705 175.800 0.022 0.000 1.111 924 F CA 1.331 59.344 58.000 0.020 0.000 1.224 924 F CB 0.019 39.037 39.000 0.030 0.000 0.991 924 F HN -0.237 nan 8.300 nan 0.000 0.471 925 V N -0.691 119.369 119.914 0.244 0.000 2.407 925 V HA -0.304 3.817 4.120 0.003 0.000 0.248 925 V C 2.586 178.697 176.094 0.027 0.000 1.055 925 V CA 2.003 64.385 62.300 0.136 0.000 1.049 925 V CB -1.038 30.855 31.823 0.117 0.000 0.662 925 V HN 0.506 nan 8.190 nan 0.000 0.455 926 S N -0.642 115.071 115.700 0.021 0.000 2.382 926 S HA -0.141 4.331 4.470 0.003 0.000 0.228 926 S C 1.824 176.405 174.600 -0.031 0.000 1.027 926 S CA 1.955 60.155 58.200 -0.000 0.000 0.991 926 S CB -0.036 63.170 63.200 0.010 0.000 0.823 926 S HN 0.353 nan 8.310 nan 0.000 0.469 927 V N 0.698 120.565 119.914 -0.079 0.000 2.575 927 V HA 0.067 4.189 4.120 0.003 0.000 0.242 927 V C 2.394 178.410 176.094 -0.131 0.000 1.045 927 V CA 1.080 63.317 62.300 -0.105 0.000 1.065 927 V CB -0.231 31.510 31.823 -0.137 0.000 0.717 927 V HN 0.384 nan 8.190 nan 0.000 0.467 928 V N 0.155 119.907 119.914 -0.270 0.000 2.515 928 V HA -0.195 3.927 4.120 0.003 0.000 0.250 928 V C 2.543 178.624 176.094 -0.023 0.000 1.058 928 V CA 2.155 64.312 62.300 -0.238 0.000 1.064 928 V CB -0.507 30.984 31.823 -0.553 0.000 0.675 928 V HN 0.534 nan 8.190 nan 0.000 0.461 929 S N -0.567 115.115 115.700 -0.029 0.000 2.356 929 S HA -0.276 4.195 4.470 0.003 0.000 0.223 929 S C 2.017 176.617 174.600 -0.001 0.000 1.032 929 S CA 1.489 59.689 58.200 -0.001 0.000 1.005 929 S CB -0.325 62.875 63.200 0.000 0.000 0.867 929 S HN 0.525 nan 8.310 nan 0.000 0.449 930 Q N 0.251 120.054 119.800 0.004 0.000 2.112 930 Q HA -0.082 4.260 4.340 0.003 0.000 0.206 930 Q C 1.799 177.813 176.000 0.024 0.000 0.987 930 Q CA 1.561 57.370 55.803 0.009 0.000 0.858 930 Q CB -0.440 28.308 28.738 0.015 0.000 0.905 930 Q HN 0.601 nan 8.270 nan 0.000 0.420 931 F N -0.400 119.487 119.950 -0.106 0.000 2.113 931 F HA -0.136 4.392 4.527 0.002 0.000 0.297 931 F C 1.629 177.342 175.800 -0.145 0.000 1.103 931 F CA 0.850 58.769 58.000 -0.135 0.000 1.248 931 F CB -0.294 38.611 39.000 -0.158 0.000 0.999 931 F HN 0.037 nan 8.300 nan 0.000 0.475 932 I N 0.641 121.103 120.570 -0.179 0.000 2.264 932 I HA -0.299 3.873 4.170 0.003 0.000 0.248 932 I C 2.400 178.395 176.117 -0.204 0.000 1.111 932 I CA 1.861 63.016 61.300 -0.243 0.000 1.382 932 I CB -1.114 36.852 38.000 -0.056 0.000 1.060 932 I HN 0.186 nan 8.210 nan 0.000 0.418 933 T N -0.397 114.083 114.554 -0.125 0.000 2.652 933 T HA -0.202 4.149 4.350 0.003 0.000 0.267 933 T C 2.043 176.709 174.700 -0.058 0.000 1.039 933 T CA 1.980 64.037 62.100 -0.072 0.000 1.153 933 T CB -0.558 68.276 68.868 -0.057 0.000 0.863 933 T HN 0.349 nan 8.240 nan 0.000 0.428 934 V N 1.193 121.039 119.914 -0.113 0.000 2.346 934 V HA 0.112 4.234 4.120 0.003 0.000 0.244 934 V C 2.573 178.609 176.094 -0.096 0.000 1.037 934 V CA 1.712 63.997 62.300 -0.025 0.000 1.029 934 V CB -1.131 30.676 31.823 -0.026 0.000 0.663 934 V HN 0.449 nan 8.190 nan 0.000 0.454 935 A N -0.336 122.151 122.820 -0.556 0.000 1.933 935 A HA -0.186 4.136 4.320 0.003 0.000 0.218 935 A C 2.558 180.017 177.584 -0.209 0.000 1.175 935 A CA 2.399 53.910 52.037 -0.876 0.000 0.628 935 A CB -1.078 16.756 19.000 -1.943 0.000 0.814 935 A HN 0.643 nan 8.150 nan 0.000 0.444 936 S N -1.765 113.864 115.700 -0.118 0.000 2.406 936 S HA -0.074 4.397 4.470 0.003 0.000 0.228 936 S C 1.676 176.366 174.600 0.150 0.000 1.020 936 S CA 1.243 59.481 58.200 0.062 0.000 0.965 936 S CB -0.479 62.740 63.200 0.032 0.000 0.798 936 S HN 0.634 nan 8.310 nan 0.000 0.488 937 F N 1.691 121.644 119.950 0.006 0.000 2.113 937 F HA 0.077 4.605 4.527 0.002 0.000 0.297 937 F C 2.543 178.382 175.800 0.064 0.000 1.103 937 F CA 1.819 59.832 58.000 0.021 0.000 1.248 937 F CB -1.085 37.911 39.000 -0.006 0.000 0.999 937 F HN 0.233 nan 8.300 nan 0.000 0.475 938 S N -0.333 115.272 115.700 -0.159 0.000 2.368 938 S HA -0.217 4.255 4.470 0.003 0.000 0.225 938 S C 2.028 176.623 174.600 -0.009 0.000 1.030 938 S CA 1.430 59.520 58.200 -0.183 0.000 0.999 938 S CB -0.927 62.400 63.200 0.212 0.000 0.844 938 S HN 0.483 nan 8.310 nan 0.000 0.459 939 F N 1.793 121.781 119.950 0.062 0.000 2.206 939 F HA 0.106 4.634 4.527 0.002 0.000 0.298 939 F C 2.628 178.414 175.800 -0.023 0.000 1.090 939 F CA 1.436 59.474 58.000 0.064 0.000 1.323 939 F CB -0.986 38.135 39.000 0.201 0.000 1.028 939 F HN 0.284 nan 8.300 nan 0.000 0.492 940 S N -0.091 115.548 115.700 -0.100 0.000 2.374 940 S HA -0.322 4.150 4.470 0.003 0.000 0.227 940 S C 1.987 176.431 174.600 -0.260 0.000 1.037 940 S CA 2.175 60.266 58.200 -0.182 0.000 1.024 940 S CB -0.819 62.350 63.200 -0.053 0.000 0.861 940 S HN 0.661 nan 8.310 nan 0.000 0.456 941 D N -0.114 120.108 120.400 -0.296 0.000 2.097 941 D HA -0.078 4.563 4.640 0.003 0.000 0.197 941 D C 1.919 178.064 176.300 -0.258 0.000 0.984 941 D CA 1.419 55.247 54.000 -0.287 0.000 0.826 941 D CB -0.350 40.206 40.800 -0.407 0.000 0.973 941 D HN 0.293 nan 8.370 nan 0.000 0.460 942 V N 0.638 120.381 119.914 -0.285 0.000 2.282 942 V HA -0.247 3.874 4.120 0.003 0.000 0.249 942 V C 2.395 178.294 176.094 -0.325 0.000 1.057 942 V CA 2.125 64.263 62.300 -0.269 0.000 1.032 942 V CB -0.572 31.114 31.823 -0.229 0.000 0.645 942 V HN 0.326 nan 8.190 nan 0.000 0.447 943 E N -0.598 119.300 120.200 -0.502 0.000 2.204 943 E HA -0.234 4.118 4.350 0.003 0.000 0.195 943 E C 1.848 178.311 176.600 -0.229 0.000 0.990 943 E CA 1.341 57.491 56.400 -0.416 0.000 0.821 943 E CB -0.063 29.335 29.700 -0.504 0.000 0.750 943 E HN 0.642 nan 8.360 nan 0.000 0.477 944 D N 0.289 120.569 120.400 -0.200 0.000 2.110 944 D HA -0.078 4.563 4.640 0.003 0.000 0.202 944 D C 2.079 178.314 176.300 -0.109 0.000 0.975 944 D CA 0.619 54.540 54.000 -0.131 0.000 0.839 944 D CB -0.246 40.485 40.800 -0.116 0.000 0.996 944 D HN 0.134 nan 8.370 nan 0.000 0.464 945 L N 0.325 121.476 121.223 -0.119 0.000 2.079 945 L HA -0.175 4.166 4.340 0.003 0.000 0.210 945 L C 2.376 179.196 176.870 -0.083 0.000 1.081 945 L CA 0.560 55.343 54.840 -0.094 0.000 0.752 945 L CB -0.347 41.652 42.059 -0.100 0.000 0.896 945 L HN 0.081 nan 8.230 nan 0.000 0.433 946 L N -0.039 121.124 121.223 -0.100 0.000 2.072 946 L HA -0.051 4.291 4.340 0.003 0.000 0.205 946 L C 2.652 179.488 176.870 -0.056 0.000 1.079 946 L CA 1.831 56.624 54.840 -0.078 0.000 0.752 946 L CB -0.619 41.385 42.059 -0.091 0.000 0.906 946 L HN 0.114 nan 8.230 nan 0.000 0.436 947 A N 0.013 122.793 122.820 -0.065 0.000 1.902 947 A HA -0.267 4.054 4.320 0.003 0.000 0.217 947 A C 2.209 179.774 177.584 -0.031 0.000 1.181 947 A CA 1.866 53.876 52.037 -0.044 0.000 0.623 947 A CB -0.757 18.212 19.000 -0.053 0.000 0.818 947 A HN 0.726 nan 8.150 nan 0.000 0.443 948 E N -0.219 119.958 120.200 -0.039 0.000 2.158 948 E HA 0.087 4.439 4.350 0.003 0.000 0.191 948 E C 1.945 178.536 176.600 -0.015 0.000 0.982 948 E CA 0.973 57.353 56.400 -0.032 0.000 0.823 948 E CB -0.405 29.269 29.700 -0.043 0.000 0.766 948 E HN 0.421 nan 8.360 nan 0.000 0.468 949 A N 1.913 124.726 122.820 -0.012 0.000 1.902 949 A HA -0.170 4.151 4.320 0.003 0.000 0.217 949 A C 2.131 179.755 177.584 0.068 0.000 1.181 949 A CA 1.670 53.716 52.037 0.015 0.000 0.623 949 A CB -0.398 18.595 19.000 -0.012 0.000 0.818 949 A HN 0.182 nan 8.150 nan 0.000 0.443 950 K N -0.438 119.993 120.400 0.051 0.000 2.211 950 K HA -0.120 4.201 4.320 0.003 0.000 0.203 950 K C 1.448 178.116 176.600 0.112 0.000 1.050 950 K CA 1.197 57.545 56.287 0.102 0.000 0.945 950 K CB -0.185 32.349 32.500 0.056 0.000 0.732 950 K HN 0.521 nan 8.250 nan 0.000 0.451 951 D N 1.066 121.494 120.400 0.047 0.000 2.084 951 D HA -0.097 4.545 4.640 0.003 0.000 0.196 951 D C 2.018 178.316 176.300 -0.004 0.000 0.985 951 D CA 0.982 54.987 54.000 0.009 0.000 0.826 951 D CB 0.117 40.903 40.800 -0.023 0.000 0.978 951 D HN 0.102 nan 8.370 nan 0.000 0.456 952 L N 0.238 121.466 121.223 0.008 0.000 2.083 952 L HA -0.181 4.161 4.340 0.003 0.000 0.209 952 L C 2.478 179.394 176.870 0.077 0.000 1.083 952 L CA 0.695 55.528 54.840 -0.012 0.000 0.752 952 L CB -0.415 41.648 42.059 0.007 0.000 0.899 952 L HN 0.034 nan 8.230 nan 0.000 0.433 953 F N 0.940 120.891 119.950 0.003 0.000 2.095 953 F HA -0.249 4.280 4.527 0.003 0.000 0.298 953 F C 2.491 178.228 175.800 -0.106 0.000 1.104 953 F CA 2.071 60.064 58.000 -0.010 0.000 1.232 953 F CB -0.638 38.371 39.000 0.015 0.000 0.987 953 F HN -0.050 nan 8.300 nan 0.000 0.475 954 T N 0.257 114.727 114.554 -0.141 0.000 2.759 954 T HA -0.223 4.129 4.350 0.003 0.000 0.269 954 T C 1.927 176.512 174.700 -0.192 0.000 1.042 954 T CA 1.888 63.853 62.100 -0.225 0.000 1.140 954 T CB -0.236 68.588 68.868 -0.075 0.000 0.864 954 T HN 0.227 nan 8.240 nan 0.000 0.455 955 K N 0.778 121.107 120.400 -0.118 0.000 2.103 955 K HA 0.178 4.500 4.320 0.003 0.000 0.204 955 K C 2.550 179.213 176.600 0.105 0.000 1.052 955 K CA 0.934 57.190 56.287 -0.052 0.000 0.945 955 K CB -0.151 32.230 32.500 -0.198 0.000 0.722 955 K HN 0.264 nan 8.250 nan 0.000 0.443 956 A N 0.617 123.476 122.820 0.065 0.000 1.929 956 A HA -0.066 4.256 4.320 0.003 0.000 0.216 956 A C 2.267 179.930 177.584 0.132 0.000 1.176 956 A CA 1.000 53.217 52.037 0.300 0.000 0.628 956 A CB -0.454 18.735 19.000 0.315 0.000 0.816 956 A HN 0.043 nan 8.150 nan 0.000 0.444 957 V N 0.338 119.953 119.914 -0.497 0.000 2.261 957 V HA -0.284 3.837 4.120 0.003 0.000 0.246 957 V C 2.435 178.484 176.094 -0.075 0.000 1.047 957 V CA 2.428 64.347 62.300 -0.635 0.000 1.015 957 V CB -0.680 30.563 31.823 -0.967 0.000 0.642 957 V HN 0.550 nan 8.190 nan 0.000 0.446 958 K N -0.771 119.593 120.400 -0.060 0.000 2.147 958 K HA -0.232 4.090 4.320 0.003 0.000 0.205 958 K C 2.177 178.811 176.600 0.056 0.000 1.049 958 K CA 1.671 57.965 56.287 0.012 0.000 0.936 958 K CB -0.335 32.169 32.500 0.006 0.000 0.722 958 K HN 0.536 nan 8.250 nan 0.000 0.446 959 H N -0.583 118.485 119.070 -0.003 0.000 2.457 959 H HA -0.092 4.465 4.556 0.003 0.000 0.297 959 H C 0.439 175.466 175.328 -0.501 0.000 1.092 959 H CA 1.392 57.292 56.048 -0.248 0.000 1.309 959 H CB 0.127 29.704 29.762 -0.308 0.000 1.382 959 H HN 0.091 nan 8.280 nan 0.000 0.535 960 F N -1.138 118.871 119.950 0.097 0.000 2.708 960 F HA 0.308 4.837 4.527 0.003 0.000 0.300 960 F C 1.566 177.374 175.800 0.013 0.000 1.118 960 F CA 0.315 58.341 58.000 0.044 0.000 1.307 960 F CB 0.697 39.833 39.000 0.227 0.000 0.986 960 F HN 0.245 nan 8.300 nan 0.000 0.522 961 G N 0.239 109.084 108.800 0.075 0.000 2.176 961 G HA2 -0.239 3.722 3.960 0.003 0.000 0.252 961 G HA3 -0.239 3.722 3.960 0.003 0.000 0.252 961 G C 0.119 175.055 174.900 0.061 0.000 1.024 961 G CA -0.157 44.963 45.100 0.033 0.000 0.755 961 G HN 0.249 nan 8.290 nan 0.000 0.507 962 E N 0.362 120.618 120.200 0.093 0.000 2.283 962 E HA 0.360 4.712 4.350 0.003 0.000 0.267 962 E C 0.266 176.865 176.600 -0.001 0.000 1.045 962 E CA -0.576 55.863 56.400 0.064 0.000 0.884 962 E CB 0.801 30.572 29.700 0.118 0.000 1.106 962 E HN 0.418 nan 8.360 nan 0.000 0.408 963 E N 0.747 120.943 120.200 -0.006 0.000 2.194 963 E HA 0.309 4.660 4.350 0.003 0.000 0.284 963 E C -0.517 176.054 176.600 -0.049 0.000 1.035 963 E CA -0.383 56.005 56.400 -0.021 0.000 0.836 963 E CB 1.312 31.010 29.700 -0.004 0.000 1.070 963 E HN 0.423 nan 8.360 nan 0.000 0.401 964 A N 2.117 124.897 122.820 -0.068 0.000 2.477 964 A HA 0.445 4.766 4.320 0.003 0.000 0.246 964 A C 1.307 178.869 177.584 -0.036 0.000 1.078 964 A CA 0.770 52.753 52.037 -0.090 0.000 0.770 964 A CB 0.093 19.039 19.000 -0.090 0.000 1.011 964 A HN 0.792 nan 8.150 nan 0.000 0.494 965 G N 1.754 110.547 108.800 -0.012 0.000 2.358 965 G HA2 -0.257 3.705 3.960 0.003 0.000 0.224 965 G HA3 -0.257 3.705 3.960 0.003 0.000 0.224 965 G C 0.963 175.884 174.900 0.036 0.000 1.073 965 G CA 0.576 45.690 45.100 0.024 0.000 0.635 965 G HN 0.719 nan 8.290 nan 0.000 0.509 966 K N 0.067 120.481 120.400 0.022 0.000 2.444 966 K HA 0.518 4.839 4.320 0.003 0.000 0.193 966 K C 0.382 177.014 176.600 0.052 0.000 1.024 966 K CA 0.384 56.690 56.287 0.032 0.000 1.077 966 K CB 0.697 33.209 32.500 0.021 0.000 0.833 966 K HN 0.506 nan 8.250 nan 0.000 0.517 967 I N 0.939 121.552 120.570 0.072 0.000 2.656 967 I HA 0.122 4.293 4.170 0.003 0.000 0.292 967 I C -1.373 174.884 176.117 0.233 0.000 1.144 967 I CA -0.788 60.585 61.300 0.123 0.000 1.038 967 I CB 1.890 39.959 38.000 0.115 0.000 1.244 967 I HN -0.113 nan 8.210 nan 0.000 0.420 968 Q N 6.914 126.847 119.800 0.222 0.000 2.204 968 Q HA 0.421 4.762 4.340 0.003 0.000 0.254 968 Q C -2.121 174.012 176.000 0.221 0.000 0.981 968 Q CA -1.953 53.966 55.803 0.194 0.000 0.897 968 Q CB 1.207 29.999 28.738 0.089 0.000 1.273 968 Q HN 0.396 nan 8.270 nan 0.000 0.464 969 P HA -0.215 nan 4.420 nan 0.000 0.216 969 P C 0.625 178.104 177.300 0.298 0.000 1.153 969 P CA 1.649 64.786 63.100 0.062 0.000 0.858 969 P CB 0.149 31.789 31.700 -0.099 0.000 0.789 970 D N -0.260 120.245 120.400 0.174 0.000 2.158 970 D HA -0.243 4.399 4.640 0.003 0.000 0.197 970 D C 1.845 178.248 176.300 0.171 0.000 0.995 970 D CA 1.224 55.322 54.000 0.163 0.000 0.846 970 D CB -0.620 40.237 40.800 0.095 0.000 0.941 970 D HN 0.337 nan 8.370 nan 0.000 0.456 971 E N -0.271 120.029 120.200 0.166 0.000 2.042 971 E HA -0.073 4.279 4.350 0.003 0.000 0.189 971 E C 2.060 178.743 176.600 0.139 0.000 0.974 971 E CA -0.048 56.432 56.400 0.134 0.000 0.806 971 E CB -0.116 29.656 29.700 0.121 0.000 0.769 971 E HN 0.222 nan 8.360 nan 0.000 0.451 972 F N 0.390 120.351 119.950 0.019 0.000 2.046 972 F HA -0.215 4.313 4.527 0.002 0.000 0.297 972 F C 1.796 177.578 175.800 -0.029 0.000 1.123 972 F CA 1.755 59.705 58.000 -0.084 0.000 1.199 972 F CB -0.257 38.668 39.000 -0.125 0.000 0.972 972 F HN 0.012 nan 8.300 nan 0.000 0.474 973 F N 0.076 120.261 119.950 0.392 0.000 2.502 973 F HA 0.025 4.554 4.527 0.003 0.000 0.298 973 F C 2.487 178.386 175.800 0.166 0.000 1.111 973 F CA 0.562 58.744 58.000 0.302 0.000 1.445 973 F CB -0.945 38.223 39.000 0.280 0.000 1.081 973 F HN 0.085 nan 8.300 nan 0.000 0.558 974 G N 0.482 109.419 108.800 0.229 0.000 2.421 974 G HA2 -0.153 3.809 3.960 0.003 0.000 0.217 974 G HA3 -0.153 3.809 3.960 0.003 0.000 0.217 974 G C 1.671 176.589 174.900 0.029 0.000 1.143 974 G CA 0.525 45.699 45.100 0.123 0.000 0.784 974 G HN 0.312 nan 8.290 nan 0.000 0.541 975 I N -0.101 120.405 120.570 -0.106 0.000 2.099 975 I HA -0.162 4.009 4.170 0.003 0.000 0.239 975 I C 2.454 178.432 176.117 -0.232 0.000 1.066 975 I CA 1.211 62.341 61.300 -0.283 0.000 1.324 975 I CB -0.311 37.338 38.000 -0.584 0.000 1.037 975 I HN 0.123 nan 8.210 nan 0.000 0.401 976 F N 0.652 120.550 119.950 -0.088 0.000 2.171 976 F HA -0.255 4.273 4.527 0.003 0.000 0.300 976 F C 2.291 178.154 175.800 0.104 0.000 1.090 976 F CA 1.667 59.673 58.000 0.009 0.000 1.293 976 F CB -0.468 38.517 39.000 -0.025 0.000 1.013 976 F HN 0.157 nan 8.300 nan 0.000 0.486 977 D N -0.162 120.392 120.400 0.258 0.000 2.117 977 D HA -0.164 4.478 4.640 0.003 0.000 0.198 977 D C 2.046 178.414 176.300 0.113 0.000 0.982 977 D CA 1.315 55.414 54.000 0.165 0.000 0.828 977 D CB -0.116 40.769 40.800 0.141 0.000 0.967 977 D HN 0.268 nan 8.370 nan 0.000 0.464 978 Q N -1.187 118.676 119.800 0.104 0.000 2.124 978 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 978 Q C 1.847 177.915 176.000 0.113 0.000 0.977 978 Q CA 0.942 56.793 55.803 0.079 0.000 0.850 978 Q CB -0.220 28.553 28.738 0.058 0.000 0.901 978 Q HN 0.348 nan 8.270 nan 0.000 0.429 979 F N 1.053 120.996 119.950 -0.011 0.000 2.102 979 F HA -0.180 4.349 4.527 0.003 0.000 0.298 979 F C 1.686 177.493 175.800 0.012 0.000 1.105 979 F CA 1.252 59.247 58.000 -0.009 0.000 1.239 979 F CB -0.239 38.754 39.000 -0.010 0.000 0.991 979 F HN -0.020 nan 8.300 nan 0.000 0.474 980 L N -0.305 120.887 121.223 -0.051 0.000 2.046 980 L HA -0.253 4.088 4.340 0.003 0.000 0.208 980 L C 2.508 179.295 176.870 -0.138 0.000 1.077 980 L CA 1.491 56.247 54.840 -0.141 0.000 0.747 980 L CB -0.883 41.174 42.059 -0.004 0.000 0.896 980 L HN 0.189 nan 8.230 nan 0.000 0.432 981 Q N -0.375 119.385 119.800 -0.066 0.000 2.135 981 Q HA -0.220 4.121 4.340 0.003 0.000 0.204 981 Q C 2.381 178.324 176.000 -0.096 0.000 0.981 981 Q CA 1.836 57.605 55.803 -0.057 0.000 0.856 981 Q CB -0.213 28.517 28.738 -0.015 0.000 0.902 981 Q HN 0.585 nan 8.270 nan 0.000 0.425 982 A N -0.256 122.484 122.820 -0.132 0.000 1.898 982 A HA -0.086 4.236 4.320 0.003 0.000 0.214 982 A C 2.257 179.691 177.584 -0.249 0.000 1.183 982 A CA 0.965 52.913 52.037 -0.149 0.000 0.622 982 A CB -0.516 18.437 19.000 -0.079 0.000 0.824 982 A HN 0.209 nan 8.150 nan 0.000 0.444 983 V N -0.009 119.655 119.914 -0.416 0.000 2.343 983 V HA -0.227 3.894 4.120 0.003 0.000 0.247 983 V C 2.860 178.816 176.094 -0.231 0.000 1.051 983 V CA 2.336 64.393 62.300 -0.405 0.000 1.036 983 V CB -0.746 30.720 31.823 -0.595 0.000 0.654 983 V HN 0.693 nan 8.190 nan 0.000 0.451 984 S N -0.288 115.302 115.700 -0.183 0.000 2.356 984 S HA -0.264 4.208 4.470 0.003 0.000 0.223 984 S C 1.951 176.502 174.600 -0.082 0.000 1.032 984 S CA 2.116 60.252 58.200 -0.108 0.000 1.005 984 S CB -0.256 62.895 63.200 -0.081 0.000 0.867 984 S HN 0.727 nan 8.310 nan 0.000 0.449 985 E N 0.829 120.977 120.200 -0.086 0.000 2.077 985 E HA -0.073 4.279 4.350 0.003 0.000 0.193 985 E C 2.448 179.017 176.600 -0.053 0.000 0.989 985 E CA 1.153 57.522 56.400 -0.051 0.000 0.800 985 E CB -0.383 29.292 29.700 -0.042 0.000 0.746 985 E HN 0.650 nan 8.360 nan 0.000 0.452 986 A N 1.431 124.154 122.820 -0.162 0.000 1.877 986 A HA -0.241 4.080 4.320 0.003 0.000 0.216 986 A C 1.968 179.515 177.584 -0.062 0.000 1.186 986 A CA 1.569 53.431 52.037 -0.292 0.000 0.620 986 A CB -0.352 18.338 19.000 -0.516 0.000 0.822 986 A HN 0.039 nan 8.150 nan 0.000 0.443 987 K N -1.044 119.316 120.400 -0.066 0.000 2.034 987 K HA -0.285 4.036 4.320 0.003 0.000 0.214 987 K C 2.445 179.055 176.600 0.017 0.000 1.051 987 K CA 2.114 58.389 56.287 -0.019 0.000 0.931 987 K CB -0.162 32.315 32.500 -0.039 0.000 0.715 987 K HN 0.546 nan 8.250 nan 0.000 0.446 988 Q N 1.098 120.907 119.800 0.014 0.000 1.993 988 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 988 Q C 1.659 177.691 176.000 0.054 0.000 0.984 988 Q CA 1.931 57.750 55.803 0.026 0.000 0.837 988 Q CB -0.035 28.713 28.738 0.017 0.000 0.902 988 Q HN 0.275 nan 8.270 nan 0.000 0.423 989 E N -0.029 120.226 120.200 0.093 0.000 2.097 989 E HA -0.244 4.107 4.350 0.003 0.000 0.196 989 E C 1.947 178.611 176.600 0.107 0.000 1.000 989 E CA 1.288 57.762 56.400 0.123 0.000 0.804 989 E CB -0.297 29.552 29.700 0.249 0.000 0.740 989 E HN 0.497 nan 8.360 nan 0.000 0.454 990 N N 0.492 119.289 118.700 0.161 0.000 2.069 990 N HA -0.220 4.521 4.740 0.003 0.000 0.191 990 N C 1.950 177.494 175.510 0.057 0.000 1.031 990 N CA 0.910 54.030 53.050 0.116 0.000 0.852 990 N CB -0.108 38.455 38.487 0.126 0.000 1.018 990 N HN 0.193 nan 8.380 nan 0.000 0.423 991 E N 1.039 121.267 120.200 0.047 0.000 2.153 991 E HA -0.143 4.209 4.350 0.003 0.000 0.194 991 E C 1.238 177.851 176.600 0.022 0.000 0.988 991 E CA 1.032 57.449 56.400 0.027 0.000 0.811 991 E CB 0.053 29.765 29.700 0.021 0.000 0.746 991 E HN 0.435 nan 8.360 nan 0.000 0.466 992 N N -0.515 118.199 118.700 0.024 0.000 2.331 992 N HA -0.093 4.648 4.740 0.003 0.000 0.180 992 N C 1.787 177.303 175.510 0.011 0.000 1.019 992 N CA 0.706 53.766 53.050 0.016 0.000 0.881 992 N CB 0.032 38.529 38.487 0.016 0.000 0.972 992 N HN 0.172 nan 8.380 nan 0.000 0.435 993 M N 0.665 120.272 119.600 0.012 0.000 2.099 993 M HA -0.079 4.402 4.480 0.003 0.000 0.262 993 M C 2.256 178.561 176.300 0.008 0.000 1.067 993 M CA 1.103 56.406 55.300 0.005 0.000 1.124 993 M CB -0.669 31.931 32.600 0.001 0.000 1.353 993 M HN 0.139 nan 8.290 nan 0.000 0.410 994 R N 1.033 121.542 120.500 0.014 0.000 2.117 994 R HA -0.170 4.171 4.340 0.003 0.000 0.243 994 R C 1.742 178.047 176.300 0.009 0.000 1.143 994 R CA 1.553 57.660 56.100 0.012 0.000 0.968 994 R CB -0.015 30.293 30.300 0.014 0.000 0.863 994 R HN 0.329 nan 8.270 nan 0.000 0.444 995 K N -0.327 120.078 120.400 0.008 0.000 2.432 995 K HA -0.002 4.320 4.320 0.003 0.000 0.196 995 K C 1.814 178.417 176.600 0.004 0.000 1.038 995 K CA 0.494 56.785 56.287 0.006 0.000 0.986 995 K CB 0.284 32.788 32.500 0.006 0.000 0.782 995 K HN 0.017 nan 8.250 nan 0.000 0.485 996 K N 0.926 121.328 120.400 0.004 0.000 2.116 996 K HA -0.033 4.288 4.320 0.003 0.000 0.203 996 K C 1.316 177.918 176.600 0.003 0.000 1.052 996 K CA 1.035 57.323 56.287 0.002 0.000 0.952 996 K CB 0.124 32.625 32.500 0.000 0.000 0.729 996 K HN 0.095 nan 8.250 nan 0.000 0.446 997 K N 1.140 121.542 120.400 0.004 0.000 2.505 997 K HA 0.011 4.332 4.320 0.003 0.000 0.192 997 K C 1.189 177.792 176.600 0.005 0.000 1.025 997 K CA 0.385 56.675 56.287 0.005 0.000 1.086 997 K CB 0.358 32.862 32.500 0.007 0.000 0.840 997 K HN 0.280 nan 8.250 nan 0.000 0.514 998 E N 0.529 120.731 120.200 0.004 0.000 2.290 998 E HA -0.083 4.268 4.350 0.003 0.000 0.199 998 E C 1.691 178.292 176.600 0.003 0.000 0.912 998 E CA 0.061 56.463 56.400 0.004 0.000 0.924 998 E CB 0.185 29.887 29.700 0.004 0.000 0.901 998 E HN 0.301 nan 8.360 nan 0.000 0.487 999 E N 1.964 122.166 120.200 0.003 0.000 2.118 999 E HA -0.226 4.125 4.350 0.003 0.000 0.195 999 E C 1.275 177.876 176.600 0.002 0.000 0.992 999 E CA 1.297 57.698 56.400 0.002 0.000 0.804 999 E CB 0.113 29.815 29.700 0.002 0.000 0.741 999 E HN 0.229 nan 8.360 nan 0.000 0.458 1000 E N -0.517 119.684 120.200 0.002 0.000 2.481 1000 E HA 0.019 4.370 4.350 0.003 0.000 0.198 1000 E C 1.489 178.090 176.600 0.002 0.000 1.027 1000 E CA -0.174 56.227 56.400 0.002 0.000 0.900 1000 E CB 0.441 30.142 29.700 0.001 0.000 0.993 1000 E HN 0.209 nan 8.360 nan 0.000 0.482 1001 E N 1.033 121.234 120.200 0.003 0.000 2.250 1001 E HA -0.013 4.338 4.350 0.003 0.000 0.192 1001 E C 1.624 178.225 176.600 0.002 0.000 0.986 1001 E CA 0.287 56.689 56.400 0.003 0.000 0.849 1001 E CB 0.299 30.001 29.700 0.003 0.000 0.797 1001 E HN 0.154 nan 8.360 nan 0.000 0.482 1002 R N 0.152 120.653 120.500 0.002 0.000 2.148 1002 R HA 0.017 4.359 4.340 0.003 0.000 0.227 1002 R C 2.290 178.591 176.300 0.001 0.000 1.103 1002 R CA 0.597 56.698 56.100 0.002 0.000 0.983 1002 R CB 0.058 30.359 30.300 0.002 0.000 0.874 1002 R HN -0.053 nan 8.270 nan 0.000 0.451 1003 R N 0.247 120.747 120.500 0.001 0.000 2.092 1003 R HA -0.013 4.328 4.340 0.003 0.000 0.231 1003 R C 2.017 178.318 176.300 0.001 0.000 1.119 1003 R CA 1.542 57.643 56.100 0.001 0.000 0.970 1003 R CB -0.510 29.791 30.300 0.001 0.000 0.864 1003 R HN 0.216 nan 8.270 nan 0.000 0.440 1004 A N 0.919 123.740 122.820 0.001 0.000 2.072 1004 A HA -0.009 4.312 4.320 0.003 0.000 0.216 1004 A C 2.502 180.087 177.584 0.001 0.000 1.156 1004 A CA 1.340 53.378 52.037 0.002 0.000 0.701 1004 A CB -0.354 18.647 19.000 0.002 0.000 0.816 1004 A HN 0.346 nan 8.150 nan 0.000 0.458 1005 R N -0.456 120.045 120.500 0.001 0.000 2.080 1005 R HA 0.223 4.564 4.340 0.003 0.000 0.222 1005 R C 2.098 178.399 176.300 0.001 0.000 1.107 1005 R CA 1.632 57.733 56.100 0.001 0.000 0.980 1005 R CB -1.039 29.262 30.300 0.001 0.000 0.879 1005 R HN 0.652 nan 8.270 nan 0.000 0.439 1006 M N 0.071 119.671 119.600 0.001 0.000 2.123 1006 M HA -0.022 4.460 4.480 0.003 0.000 0.263 1006 M C 2.155 178.455 176.300 0.001 0.000 1.069 1006 M CA 2.268 57.568 55.300 0.001 0.000 1.133 1006 M CB 0.061 32.661 32.600 0.001 0.000 1.356 1006 M HN 0.500 nan 8.290 nan 0.000 0.415 1007 E N -0.232 119.969 120.200 0.001 0.000 2.338 1007 E HA -0.121 4.230 4.350 0.003 0.000 0.197 1007 E C 1.669 178.269 176.600 0.001 0.000 1.007 1007 E CA 0.906 57.307 56.400 0.001 0.000 0.849 1007 E CB 0.016 29.716 29.700 0.001 0.000 0.774 1007 E HN 0.652 nan 8.360 nan 0.000 0.506 1008 A N 0.382 123.203 122.820 0.001 0.000 1.897 1008 A HA -0.164 4.157 4.320 0.003 0.000 0.215 1008 A C 2.266 179.851 177.584 0.001 0.000 1.181 1008 A CA 1.790 53.828 52.037 0.001 0.000 0.620 1008 A CB -0.842 18.159 19.000 0.001 0.000 0.821 1008 A HN 0.398 nan 8.150 nan 0.000 0.443 1009 Q N -1.030 118.770 119.800 0.001 0.000 2.212 1009 Q HA 0.292 4.634 4.340 0.003 0.000 0.199 1009 Q C 2.022 178.023 176.000 0.001 0.000 0.950 1009 Q CA 1.316 57.119 55.803 0.001 0.000 0.863 1009 Q CB -0.745 27.993 28.738 0.001 0.000 0.944 1009 Q HN 0.569 nan 8.270 nan 0.000 0.465 1010 L N 0.073 121.296 121.223 0.001 0.000 2.240 1010 L HA 0.109 4.450 4.340 0.003 0.000 0.211 1010 L C 2.425 179.295 176.870 0.000 0.000 1.106 1010 L CA 1.931 56.771 54.840 0.000 0.000 0.793 1010 L CB 0.008 42.067 42.059 0.000 0.000 0.927 1010 L HN 0.437 nan 8.230 nan 0.000 0.446 1011 K N -0.466 119.935 120.400 0.000 0.000 2.057 1011 K HA -0.154 4.168 4.320 0.003 0.000 0.206 1011 K C 1.832 178.432 176.600 0.000 0.000 1.050 1011 K CA 1.513 57.800 56.287 0.000 0.000 0.935 1011 K CB -0.009 32.491 32.500 0.000 0.000 0.715 1011 K HN 0.380 nan 8.250 nan 0.000 0.439 1012 E N 0.175 120.375 120.200 0.000 0.000 2.274 1012 E HA -0.171 4.181 4.350 0.003 0.000 0.194 1012 E C 2.002 178.602 176.600 0.000 0.000 0.996 1012 E CA 0.507 56.907 56.400 0.000 0.000 0.840 1012 E CB 0.190 29.890 29.700 0.001 0.000 0.772 1012 E HN 0.394 nan 8.360 nan 0.000 0.491 1013 Q N 0.938 120.738 119.800 0.000 0.000 2.079 1013 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 1013 Q C 1.976 177.976 176.000 0.000 0.000 0.974 1013 Q CA 1.064 56.867 55.803 0.000 0.000 0.840 1013 Q CB 0.175 28.914 28.738 0.000 0.000 0.898 1013 Q HN 0.139 nan 8.270 nan 0.000 0.430 1014 R N 0.045 120.545 120.500 0.000 0.000 2.189 1014 R HA -0.090 4.252 4.340 0.003 0.000 0.218 1014 R C 2.040 178.340 176.300 0.000 0.000 1.074 1014 R CA 1.075 57.175 56.100 0.000 0.000 0.991 1014 R CB -0.057 30.243 30.300 0.000 0.000 0.883 1014 R HN 0.373 nan 8.270 nan 0.000 0.457 1015 E N 1.209 121.409 120.200 0.000 0.000 2.152 1015 E HA -0.139 4.213 4.350 0.003 0.000 0.192 1015 E C 1.758 178.358 176.600 0.000 0.000 0.983 1015 E CA 0.786 57.186 56.400 0.000 0.000 0.818 1015 E CB 0.229 29.929 29.700 0.000 0.000 0.758 1015 E HN 0.234 nan 8.360 nan 0.000 0.467 1016 R N 0.150 120.650 120.500 0.000 0.000 2.153 1016 R HA -0.031 4.311 4.340 0.003 0.000 0.218 1016 R C 1.660 177.960 176.300 0.000 0.000 1.072 1016 R CA 1.147 57.248 56.100 0.000 0.000 0.990 1016 R CB 0.090 30.390 30.300 0.000 0.000 0.889 1016 R HN 0.185 nan 8.270 nan 0.000 0.452 1017 E N -0.273 119.927 120.200 0.000 0.000 2.489 1017 E HA -0.024 4.328 4.350 0.003 0.000 0.193 1017 E C 1.608 178.208 176.600 0.000 0.000 1.057 1017 E CA 0.110 56.510 56.400 0.000 0.000 0.866 1017 E CB 0.348 30.049 29.700 0.000 0.000 0.916 1017 E HN 0.168 nan 8.360 nan 0.000 0.500 1018 R N 0.929 121.430 120.500 0.000 0.000 2.146 1018 R HA 0.077 4.419 4.340 0.003 0.000 0.206 1018 R C 1.690 177.990 176.300 0.000 0.000 1.049 1018 R CA 0.510 56.610 56.100 0.000 0.000 1.029 1018 R CB 0.346 30.646 30.300 0.000 0.000 0.949 1018 R HN -0.104 nan 8.270 nan 0.000 0.471 1019 K N 0.181 120.581 120.400 0.000 0.000 2.288 1019 K HA -0.067 4.255 4.320 0.003 0.000 0.201 1019 K C 1.954 178.554 176.600 0.000 0.000 1.048 1019 K CA 1.065 57.352 56.287 0.000 0.000 0.956 1019 K CB 0.037 32.537 32.500 0.000 0.000 0.746 1019 K HN 0.212 nan 8.250 nan 0.000 0.461 1020 M N 0.614 120.214 119.600 0.000 0.000 2.156 1020 M HA -0.156 4.326 4.480 0.003 0.000 0.264 1020 M C 2.478 178.778 176.300 0.000 0.000 1.067 1020 M CA 1.478 56.778 55.300 0.000 0.000 1.131 1020 M CB -0.023 32.577 32.600 0.000 0.000 1.368 1020 M HN 0.115 nan 8.290 nan 0.000 0.416 1021 R N 0.876 121.377 120.500 0.000 0.000 2.148 1021 R HA -0.052 4.289 4.340 0.003 0.000 0.223 1021 R C 2.039 178.339 176.300 0.000 0.000 1.088 1021 R CA 1.979 58.080 56.100 0.000 0.000 0.985 1021 R CB -1.821 28.479 30.300 0.000 0.000 0.880 1021 R HN 0.645 nan 8.270 nan 0.000 0.451 1022 K N 0.245 120.645 120.400 0.000 0.000 2.007 1022 K HA 0.375 4.696 4.320 0.003 0.000 0.206 1022 K C 2.694 179.294 176.600 0.000 0.000 1.047 1022 K CA 1.500 57.787 56.287 0.000 0.000 0.937 1022 K CB -1.104 31.396 32.500 0.000 0.000 0.718 1022 K HN 0.693 nan 8.250 nan 0.000 0.438 1023 A N 1.044 123.864 122.820 0.000 0.000 1.858 1023 A HA -0.026 4.296 4.320 0.003 0.000 0.216 1023 A C 1.684 179.268 177.584 0.000 0.000 1.190 1023 A CA 1.578 53.615 52.037 0.000 0.000 0.617 1023 A CB -0.320 18.680 19.000 0.000 0.000 0.827 1023 A HN 0.587 nan 8.150 nan 0.000 0.443 1024 K N -0.383 120.017 120.400 0.000 0.000 2.276 1024 K HA 0.429 4.751 4.320 0.003 0.000 0.259 1024 K C 0.054 176.654 176.600 0.000 0.000 1.001 1024 K CA 0.773 57.060 56.287 0.000 0.000 0.927 1024 K CB 0.218 32.718 32.500 0.000 0.000 0.969 1024 K HN 0.555 nan 8.250 nan 0.000 0.490 1025 E N 0.000 120.200 120.200 0.000 0.000 2.725 1025 E HA 0.000 4.351 4.350 0.003 0.000 0.291 1025 E CA 0.000 nan 56.400 nan 0.000 0.976 1025 E CB 0.000 nan 29.700 nan 0.000 0.812 1025 E HN 0.000 nan 8.360 nan 0.000 0.440