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 2qob_1_A DATA FIRST_RESID 609 DATA SEQUENCE VHEFAKELDA TNISIDKVVG AGEFGEVCSG RLKLPSKKEI SVAIKTLKVG DATA SEQUENCE YTEKQRRDFL GEASIMGQFD HPNIIRLEGV VTKSKPVMIV TEXMENGSLD DATA SEQUENCE SFLRKHDAQF TVIQLVGMLR GIASGMKYLS DMGYVHRDLA ARNILINSNL DATA SEQUENCE VCKVSDFGLS RVLXXXXXXX XXXXXXKIPI RWTSPEAIAY RKFTSASDVW DATA SEQUENCE SYGIVLWEVM SYGERPYWEM SNQDVIKAVD EGYRLPPPMD CPAALYQLML DATA SEQUENCE DCWQKDRNNR PKFEQIVSIL DKLIRNPGSL KIITXXXXRP SNLLLDQS 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 609 V HA 0.000 nan 4.120 nan 0.000 0.244 609 V C 0.000 175.973 176.094 -0.202 0.000 1.182 609 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 609 V CB 0.000 31.640 31.823 -0.305 0.000 1.184 610 H N 0.546 119.576 119.070 -0.066 0.000 2.563 610 H HA 0.067 4.622 4.556 -0.001 0.000 0.272 610 H C 1.904 177.134 175.328 -0.165 0.000 1.005 610 H CA 1.186 57.179 56.048 -0.091 0.000 1.171 610 H CB 0.444 30.161 29.762 -0.075 0.000 1.351 610 H HN 0.657 nan 8.280 nan 0.000 0.602 611 E N 0.514 120.610 120.200 -0.175 0.000 2.106 611 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 611 E C 0.248 176.441 176.600 -0.678 0.000 0.984 611 E CA 1.041 57.142 56.400 -0.499 0.000 0.806 611 E CB 0.178 29.425 29.700 -0.755 0.000 0.750 611 E HN 0.429 nan 8.360 nan 0.000 0.458 612 F N -0.625 119.274 119.950 -0.085 0.000 2.729 612 F HA 0.458 4.984 4.527 -0.001 0.000 0.315 612 F C -0.083 175.647 175.800 -0.117 0.000 1.102 612 F CA -0.221 57.705 58.000 -0.123 0.000 1.204 612 F CB 1.388 40.270 39.000 -0.197 0.000 1.052 612 F HN -0.050 nan 8.300 nan 0.000 0.551 613 A N 0.547 123.391 122.820 0.040 0.000 2.381 613 A HA 0.606 4.926 4.320 -0.001 0.000 0.299 613 A C -0.487 177.145 177.584 0.081 0.000 1.049 613 A CA -0.884 51.169 52.037 0.025 0.000 0.715 613 A CB 0.858 19.840 19.000 -0.031 0.000 1.222 613 A HN 0.138 nan 8.150 nan 0.000 0.428 614 K N 1.549 121.979 120.400 0.049 0.000 2.412 614 K HA 0.209 4.529 4.320 -0.001 0.000 0.281 614 K C -0.093 176.556 176.600 0.081 0.000 1.027 614 K CA 0.044 56.358 56.287 0.046 0.000 0.989 614 K CB 0.699 33.206 32.500 0.013 0.000 0.935 614 K HN 0.689 nan 8.250 nan 0.000 0.475 615 E N 3.880 124.119 120.200 0.066 0.000 2.217 615 E HA 0.071 4.421 4.350 -0.001 0.000 0.279 615 E C -0.970 175.637 176.600 0.012 0.000 1.068 615 E CA -0.067 56.364 56.400 0.052 0.000 0.882 615 E CB 0.287 29.924 29.700 -0.105 0.000 1.039 615 E HN 0.341 nan 8.360 nan 0.000 0.418 616 L N 3.330 124.570 121.223 0.028 0.000 2.357 616 L HA 0.316 4.655 4.340 -0.001 0.000 0.273 616 L C 0.367 177.243 176.870 0.010 0.000 1.080 616 L CA -0.852 53.996 54.840 0.014 0.000 0.803 616 L CB 0.969 43.039 42.059 0.018 0.000 1.174 616 L HN 0.533 nan 8.230 nan 0.000 0.443 617 D N 1.330 121.732 120.400 0.003 0.000 2.325 617 D HA 0.195 4.835 4.640 -0.001 0.000 0.251 617 D C 0.715 177.020 176.300 0.009 0.000 1.196 617 D CA -0.097 53.905 54.000 0.003 0.000 0.866 617 D CB 1.971 42.769 40.800 -0.003 0.000 1.101 617 D HN 0.604 nan 8.370 nan 0.000 0.476 618 A N 3.098 125.925 122.820 0.013 0.000 2.076 618 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 618 A C 2.030 179.622 177.584 0.013 0.000 1.160 618 A CA 1.999 54.046 52.037 0.016 0.000 0.653 618 A CB -0.764 18.248 19.000 0.019 0.000 0.801 618 A HN 0.705 nan 8.150 nan 0.000 0.455 619 T N -2.368 112.192 114.554 0.009 0.000 2.929 619 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 619 T C 1.218 175.922 174.700 0.007 0.000 1.085 619 T CA 1.681 63.786 62.100 0.008 0.000 1.125 619 T CB -0.735 68.136 68.868 0.005 0.000 0.874 619 T HN 0.630 nan 8.240 nan 0.000 0.494 620 N N 0.186 118.890 118.700 0.007 0.000 2.398 620 N HA 0.313 5.053 4.740 -0.001 0.000 0.188 620 N C -0.327 175.189 175.510 0.010 0.000 1.122 620 N CA 0.001 53.055 53.050 0.007 0.000 0.866 620 N CB 0.101 38.590 38.487 0.005 0.000 0.970 620 N HN 0.473 nan 8.380 nan 0.000 0.462 621 I N -0.111 120.467 120.570 0.013 0.000 2.378 621 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 621 I C -0.389 175.738 176.117 0.016 0.000 0.992 621 I CA -0.595 60.714 61.300 0.016 0.000 1.154 621 I CB 1.892 39.904 38.000 0.021 0.000 1.315 621 I HN -0.162 nan 8.210 nan 0.000 0.448 622 S N 7.083 122.793 115.700 0.017 0.000 2.478 622 S HA 0.636 5.105 4.470 -0.001 0.000 0.312 622 S C -0.613 173.999 174.600 0.020 0.000 1.094 622 S CA -0.566 57.644 58.200 0.017 0.000 1.081 622 S CB 0.662 63.871 63.200 0.014 0.000 1.007 622 S HN 0.422 nan 8.310 nan 0.000 0.475 623 I N 4.501 125.084 120.570 0.021 0.000 2.321 623 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 623 I C -0.111 176.019 176.117 0.023 0.000 0.998 623 I CA -0.391 60.923 61.300 0.025 0.000 1.227 623 I CB 1.454 39.471 38.000 0.027 0.000 1.368 623 I HN 0.636 nan 8.210 nan 0.000 0.466 624 D N 4.516 124.930 120.400 0.023 0.000 2.454 624 D HA 0.145 4.784 4.640 -0.001 0.000 0.214 624 D C 0.282 176.596 176.300 0.023 0.000 1.088 624 D CA 0.559 54.572 54.000 0.021 0.000 0.855 624 D CB 0.943 41.755 40.800 0.020 0.000 1.025 624 D HN 0.394 nan 8.370 nan 0.000 0.502 625 K N 0.652 121.067 120.400 0.026 0.000 2.580 625 K HA 0.252 4.572 4.320 -0.001 0.000 0.258 625 K C -1.608 175.010 176.600 0.030 0.000 0.936 625 K CA -0.426 55.877 56.287 0.027 0.000 0.852 625 K CB 2.368 34.885 32.500 0.027 0.000 1.329 625 K HN -0.308 nan 8.250 nan 0.000 0.430 626 V N 4.799 124.731 119.914 0.030 0.000 2.530 626 V HA 0.064 4.183 4.120 -0.001 0.000 0.282 626 V C 1.281 177.396 176.094 0.035 0.000 1.048 626 V CA -0.022 62.298 62.300 0.033 0.000 0.997 626 V CB 1.154 32.996 31.823 0.031 0.000 0.987 626 V HN 0.694 nan 8.190 nan 0.000 0.477 627 V N 2.367 122.305 119.914 0.039 0.000 2.922 627 V HA 0.744 4.863 4.120 -0.001 0.000 0.242 627 V C 0.757 176.875 176.094 0.040 0.000 1.094 627 V CA 1.213 63.537 62.300 0.040 0.000 1.106 627 V CB 0.014 31.863 31.823 0.043 0.000 0.799 627 V HN 1.046 nan 8.190 nan 0.000 0.474 628 G N -0.672 108.153 108.800 0.042 0.000 2.348 628 G HA2 0.621 4.581 3.960 -0.001 0.000 0.296 628 G HA3 0.621 4.581 3.960 -0.001 0.000 0.296 628 G C -1.410 173.515 174.900 0.041 0.000 1.258 628 G CA -0.283 44.841 45.100 0.039 0.000 0.868 628 G HN 1.015 nan 8.290 nan 0.000 0.488 629 A N -0.734 122.108 122.820 0.036 0.000 2.304 629 A HA 0.893 5.213 4.320 -0.001 0.000 0.323 629 A C 0.566 178.173 177.584 0.037 0.000 1.195 629 A CA 0.458 52.516 52.037 0.034 0.000 0.826 629 A CB 1.043 20.056 19.000 0.021 0.000 1.184 629 A HN 1.934 nan 8.150 nan 0.000 0.496 630 G N -0.165 108.667 108.800 0.053 0.000 2.753 630 G HA2 0.438 4.397 3.960 -0.001 0.000 0.285 630 G HA3 0.438 4.397 3.960 -0.001 0.000 0.285 630 G C 0.567 175.470 174.900 0.005 0.000 1.344 630 G CA 0.177 45.314 45.100 0.061 0.000 1.050 630 G HN 0.811 nan 8.290 nan 0.000 0.532 631 E N -1.152 119.017 120.200 -0.052 0.000 2.110 631 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 631 E C 1.277 177.627 176.600 -0.418 0.000 0.988 631 E CA 1.243 57.460 56.400 -0.306 0.000 0.804 631 E CB -0.110 29.269 29.700 -0.534 0.000 0.745 631 E HN 0.412 nan 8.360 nan 0.000 0.458 632 F N -0.879 119.109 119.950 0.063 0.000 2.678 632 F HA 0.394 4.921 4.527 -0.001 0.000 0.305 632 F C 0.954 176.693 175.800 -0.102 0.000 1.090 632 F CA 0.412 58.402 58.000 -0.017 0.000 1.272 632 F CB 1.583 40.584 39.000 0.001 0.000 1.060 632 F HN 0.152 nan 8.300 nan 0.000 0.576 633 G N -0.369 108.486 108.800 0.091 0.000 2.368 633 G HA2 0.084 4.044 3.960 -0.001 0.000 0.269 633 G HA3 0.084 4.044 3.960 -0.001 0.000 0.269 633 G C -1.350 173.587 174.900 0.062 0.000 1.291 633 G CA -1.058 44.065 45.100 0.039 0.000 0.903 633 G HN -0.063 nan 8.290 nan 0.000 0.483 634 E N -0.974 119.255 120.200 0.050 0.000 2.349 634 E HA 0.503 4.853 4.350 -0.001 0.000 0.265 634 E C -0.562 176.088 176.600 0.084 0.000 1.064 634 E CA -0.427 56.008 56.400 0.058 0.000 0.886 634 E CB 2.096 31.822 29.700 0.043 0.000 1.036 634 E HN 0.290 nan 8.360 nan 0.000 0.413 635 V N 2.345 122.305 119.914 0.077 0.000 2.495 635 V HA 0.281 4.400 4.120 -0.001 0.000 0.298 635 V C -0.175 175.957 176.094 0.062 0.000 1.031 635 V CA -0.626 61.724 62.300 0.082 0.000 0.871 635 V CB 1.397 33.269 31.823 0.081 0.000 0.988 635 V HN 0.823 nan 8.190 nan 0.000 0.432 636 C N 2.646 121.982 119.300 0.060 0.000 2.973 636 C HA 0.895 5.355 4.460 -0.001 0.000 0.329 636 C C 0.390 175.407 174.990 0.044 0.000 1.327 636 C CA -0.577 58.469 59.018 0.048 0.000 1.632 636 C CB 2.295 30.062 27.740 0.045 0.000 2.098 636 C HN 0.967 nan 8.230 nan 0.000 0.469 637 S N -0.052 115.670 115.700 0.037 0.000 2.600 637 S HA 0.981 5.451 4.470 -0.001 0.000 0.300 637 S C -0.406 174.211 174.600 0.028 0.000 1.087 637 S CA 0.170 58.389 58.200 0.032 0.000 0.965 637 S CB 1.929 65.146 63.200 0.029 0.000 1.089 637 S HN 1.603 nan 8.310 nan 0.000 0.496 638 G N 0.979 109.794 108.800 0.025 0.000 2.450 638 G HA2 0.561 4.520 3.960 -0.001 0.000 0.273 638 G HA3 0.561 4.520 3.960 -0.001 0.000 0.273 638 G C -1.819 173.092 174.900 0.018 0.000 1.221 638 G CA -0.950 44.163 45.100 0.022 0.000 0.900 638 G HN 0.790 nan 8.290 nan 0.000 0.483 639 R N -1.100 119.410 120.500 0.016 0.000 2.807 639 R HA 0.720 5.060 4.340 -0.001 0.000 0.276 639 R C -1.639 174.669 176.300 0.013 0.000 0.979 639 R CA -0.690 55.417 56.100 0.013 0.000 0.928 639 R CB 2.323 32.630 30.300 0.011 0.000 1.191 639 R HN 0.475 nan 8.270 nan 0.000 0.471 640 L N 1.512 122.741 121.223 0.010 0.000 2.385 640 L HA 0.461 4.801 4.340 -0.001 0.000 0.273 640 L C -1.122 175.751 176.870 0.006 0.000 0.990 640 L CA -0.371 54.475 54.840 0.009 0.000 0.821 640 L CB 1.671 43.735 42.059 0.009 0.000 1.279 640 L HN 0.450 nan 8.230 nan 0.000 0.412 641 K N 4.992 125.395 120.400 0.005 0.000 2.262 641 K HA 0.527 4.846 4.320 -0.001 0.000 0.282 641 K C -0.831 175.770 176.600 0.001 0.000 1.066 641 K CA -0.469 55.820 56.287 0.003 0.000 0.901 641 K CB 0.569 33.070 32.500 0.003 0.000 1.089 641 K HN 0.709 nan 8.250 nan 0.000 0.476 642 L N 5.808 127.031 121.223 -0.001 0.000 2.475 642 L HA 0.223 4.562 4.340 -0.001 0.000 0.253 642 L C -1.449 175.419 176.870 -0.004 0.000 1.198 642 L CA -1.970 52.869 54.840 -0.003 0.000 0.814 642 L CB 0.457 42.514 42.059 -0.004 0.000 1.134 642 L HN 0.578 nan 8.230 nan 0.000 0.478 643 P HA -0.158 nan 4.420 nan 0.000 0.218 643 P C 1.391 178.687 177.300 -0.007 0.000 1.148 643 P CA 1.177 64.273 63.100 -0.007 0.000 0.822 643 P CB 0.110 31.805 31.700 -0.010 0.000 0.784 644 S N -1.547 114.149 115.700 -0.007 0.000 2.555 644 S HA -0.037 4.432 4.470 -0.001 0.000 0.230 644 S C 0.933 175.530 174.600 -0.005 0.000 0.978 644 S CA 0.586 58.782 58.200 -0.006 0.000 0.934 644 S CB -0.741 62.455 63.200 -0.007 0.000 0.766 644 S HN -0.012 nan 8.310 nan 0.000 0.533 645 K N -0.774 119.623 120.400 -0.004 0.000 3.583 645 K HA -0.165 4.155 4.320 -0.001 0.000 0.287 645 K C 0.111 176.710 176.600 -0.002 0.000 1.269 645 K CA 1.463 57.749 56.287 -0.003 0.000 0.998 645 K CB -2.018 30.480 32.500 -0.003 0.000 1.284 645 K HN 0.696 nan 8.250 nan 0.000 0.472 646 K N 2.263 122.661 120.400 -0.003 0.000 2.448 646 K HA 0.072 4.392 4.320 -0.001 0.000 0.278 646 K C -0.476 176.123 176.600 -0.001 0.000 1.009 646 K CA 0.524 56.809 56.287 -0.003 0.000 0.995 646 K CB 0.397 32.895 32.500 -0.004 0.000 0.917 646 K HN 0.087 nan 8.250 nan 0.000 0.481 647 E N 4.347 124.547 120.200 -0.000 0.000 2.151 647 E HA 0.312 4.662 4.350 -0.001 0.000 0.275 647 E C -0.578 176.023 176.600 0.001 0.000 0.936 647 E CA -0.648 55.753 56.400 0.002 0.000 0.777 647 E CB 1.222 30.924 29.700 0.003 0.000 1.108 647 E HN 0.512 nan 8.360 nan 0.000 0.401 648 I N -1.517 119.054 120.570 0.002 0.000 2.785 648 I HA 0.555 4.724 4.170 -0.001 0.000 0.302 648 I C -0.253 175.867 176.117 0.005 0.000 1.069 648 I CA -1.014 60.288 61.300 0.002 0.000 1.045 648 I CB 2.183 40.183 38.000 0.000 0.000 1.236 648 I HN 0.167 nan 8.210 nan 0.000 0.429 649 S N 2.973 118.676 115.700 0.005 0.000 2.565 649 S HA 0.595 5.064 4.470 -0.001 0.000 0.276 649 S C -0.098 174.507 174.600 0.009 0.000 1.326 649 S CA -0.582 57.623 58.200 0.008 0.000 1.045 649 S CB 1.280 64.484 63.200 0.007 0.000 0.918 649 S HN 0.642 nan 8.310 nan 0.000 0.505 650 V N -0.510 119.412 119.914 0.013 0.000 3.114 650 V HA 0.984 5.104 4.120 -0.001 0.000 0.308 650 V C -0.371 175.736 176.094 0.022 0.000 1.168 650 V CA -1.430 60.879 62.300 0.016 0.000 1.015 650 V CB 1.414 33.247 31.823 0.017 0.000 1.050 650 V HN 0.904 nan 8.190 nan 0.000 0.433 651 A N 2.970 125.805 122.820 0.025 0.000 2.306 651 A HA 0.913 5.233 4.320 -0.001 0.000 0.314 651 A C -0.532 177.076 177.584 0.040 0.000 1.164 651 A CA -0.594 51.463 52.037 0.034 0.000 0.822 651 A CB 0.407 19.428 19.000 0.035 0.000 1.130 651 A HN 0.949 nan 8.150 nan 0.000 0.496 652 I N 1.981 122.582 120.570 0.052 0.000 2.439 652 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 652 I C -0.295 175.878 176.117 0.094 0.000 1.021 652 I CA -0.204 61.135 61.300 0.065 0.000 1.091 652 I CB 2.017 40.050 38.000 0.055 0.000 1.242 652 I HN 0.585 nan 8.210 nan 0.000 0.439 653 K N 4.367 124.848 120.400 0.135 0.000 2.185 653 K HA 0.592 4.912 4.320 -0.001 0.000 0.269 653 K C -0.263 176.520 176.600 0.306 0.000 0.987 653 K CA -0.567 55.856 56.287 0.226 0.000 0.865 653 K CB 1.810 34.478 32.500 0.279 0.000 1.090 653 K HN 0.651 nan 8.250 nan 0.000 0.450 654 T N -0.032 114.635 114.554 0.188 0.000 2.918 654 T HA 0.441 4.791 4.350 -0.001 0.000 0.286 654 T C -0.618 173.944 174.700 -0.230 0.000 1.026 654 T CA -1.022 61.106 62.100 0.047 0.000 1.031 654 T CB 1.089 69.967 68.868 0.017 0.000 1.046 654 T HN 0.257 nan 8.240 nan 0.000 0.479 655 L N 2.939 123.837 121.223 -0.542 0.000 2.305 655 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 655 L C 0.562 177.288 176.870 -0.240 0.000 1.085 655 L CA -0.492 53.901 54.840 -0.745 0.000 0.813 655 L CB 0.461 41.887 42.059 -1.055 0.000 1.157 655 L HN 0.909 nan 8.230 nan 0.000 0.436 656 K N 3.898 124.237 120.400 -0.102 0.000 2.380 656 K HA 0.247 4.566 4.320 -0.001 0.000 0.267 656 K C -0.687 175.977 176.600 0.107 0.000 0.990 656 K CA -0.713 55.583 56.287 0.015 0.000 0.946 656 K CB 0.328 32.847 32.500 0.031 0.000 0.937 656 K HN 0.394 nan 8.250 nan 0.000 0.491 657 V N 2.139 122.099 119.914 0.077 0.000 2.655 657 V HA 0.208 4.328 4.120 -0.001 0.000 0.300 657 V C 1.398 177.511 176.094 0.032 0.000 1.044 657 V CA 1.089 63.435 62.300 0.076 0.000 1.095 657 V CB 0.251 32.093 31.823 0.033 0.000 0.952 657 V HN 1.103 nan 8.190 nan 0.000 0.485 658 G N 3.539 112.303 108.800 -0.060 0.000 2.137 658 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.237 658 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.237 658 G C -0.078 174.737 174.900 -0.142 0.000 1.002 658 G CA 0.181 45.197 45.100 -0.141 0.000 0.702 658 G HN 1.321 nan 8.290 nan 0.000 0.515 659 Y N 1.002 121.291 120.300 -0.018 0.000 2.652 659 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 659 Y C 1.046 176.949 175.900 0.004 0.000 1.254 659 Y CA -0.421 57.673 58.100 -0.009 0.000 1.480 659 Y CB -0.050 38.387 38.460 -0.038 0.000 1.345 659 Y HN 0.518 nan 8.280 nan 0.000 0.617 660 T N -0.939 113.718 114.554 0.171 0.000 2.849 660 T HA 0.152 4.502 4.350 -0.001 0.000 0.284 660 T C 0.824 175.664 174.700 0.233 0.000 1.004 660 T CA -0.167 62.003 62.100 0.117 0.000 1.021 660 T CB 1.485 70.410 68.868 0.094 0.000 1.013 660 T HN 0.853 nan 8.240 nan 0.000 0.527 661 E N 0.795 121.084 120.200 0.149 0.000 2.118 661 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 661 E C 2.034 178.709 176.600 0.126 0.000 0.992 661 E CA 1.708 58.200 56.400 0.153 0.000 0.804 661 E CB -0.325 29.429 29.700 0.090 0.000 0.741 661 E HN 0.812 nan 8.360 nan 0.000 0.458 662 K N -0.105 120.361 120.400 0.111 0.000 2.057 662 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 662 K C 2.282 178.963 176.600 0.135 0.000 1.049 662 K CA 1.671 58.020 56.287 0.104 0.000 0.931 662 K CB -0.103 32.455 32.500 0.097 0.000 0.714 662 K HN 0.174 nan 8.250 nan 0.000 0.440 663 Q N 0.017 119.928 119.800 0.184 0.000 2.096 663 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 663 Q C 2.282 178.314 176.000 0.053 0.000 0.982 663 Q CA 1.610 57.559 55.803 0.244 0.000 0.850 663 Q CB -0.138 28.780 28.738 0.300 0.000 0.901 663 Q HN 0.289 nan 8.270 nan 0.000 0.422 664 R N 0.792 121.309 120.500 0.029 0.000 2.081 664 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 664 R C 2.162 178.428 176.300 -0.056 0.000 1.131 664 R CA 1.285 57.318 56.100 -0.113 0.000 0.960 664 R CB 0.041 30.286 30.300 -0.091 0.000 0.856 664 R HN 0.164 nan 8.270 nan 0.000 0.436 665 R N 0.159 120.653 120.500 -0.010 0.000 2.073 665 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 665 R C 1.880 178.148 176.300 -0.053 0.000 1.134 665 R CA 1.764 57.852 56.100 -0.021 0.000 0.952 665 R CB -0.291 30.016 30.300 0.012 0.000 0.850 665 R HN 0.310 nan 8.270 nan 0.000 0.433 666 D N 0.102 120.480 120.400 -0.037 0.000 2.117 666 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 666 D C 1.574 177.699 176.300 -0.291 0.000 0.982 666 D CA 0.914 54.881 54.000 -0.054 0.000 0.828 666 D CB -0.299 40.590 40.800 0.148 0.000 0.967 666 D HN 0.056 nan 8.370 nan 0.000 0.464 667 F N 1.351 120.841 119.950 -0.766 0.000 2.046 667 F HA -0.127 4.400 4.527 -0.001 0.000 0.297 667 F C 2.145 177.682 175.800 -0.438 0.000 1.123 667 F CA 1.314 58.751 58.000 -0.940 0.000 1.199 667 F CB -0.399 38.081 39.000 -0.867 0.000 0.972 667 F HN -0.122 nan 8.300 nan 0.000 0.474 668 L N -0.387 120.679 121.223 -0.262 0.000 2.217 668 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 668 L C 2.705 179.431 176.870 -0.239 0.000 1.107 668 L CA 0.923 55.598 54.840 -0.276 0.000 0.783 668 L CB -1.443 40.526 42.059 -0.150 0.000 0.919 668 L HN 0.360 nan 8.230 nan 0.000 0.442 669 G N -0.519 108.171 108.800 -0.184 0.000 2.442 669 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 669 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 669 G C 1.481 176.295 174.900 -0.144 0.000 1.141 669 G CA 0.469 45.490 45.100 -0.131 0.000 0.763 669 G HN 0.338 nan 8.290 nan 0.000 0.554 670 E N 0.520 120.617 120.200 -0.170 0.000 2.077 670 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 670 E C 2.878 179.370 176.600 -0.179 0.000 0.989 670 E CA 0.944 57.275 56.400 -0.115 0.000 0.800 670 E CB -0.178 29.458 29.700 -0.107 0.000 0.746 670 E HN 0.342 nan 8.360 nan 0.000 0.452 671 A N 0.585 123.245 122.820 -0.266 0.000 1.902 671 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 671 A C 2.390 179.829 177.584 -0.241 0.000 1.181 671 A CA 1.793 53.677 52.037 -0.254 0.000 0.623 671 A CB -0.490 18.340 19.000 -0.284 0.000 0.818 671 A HN 0.232 nan 8.150 nan 0.000 0.443 672 S N -0.130 115.440 115.700 -0.217 0.000 2.382 672 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 672 S C 1.797 176.164 174.600 -0.389 0.000 1.027 672 S CA 1.498 59.586 58.200 -0.188 0.000 0.991 672 S CB -0.468 62.667 63.200 -0.108 0.000 0.823 672 S HN 0.554 nan 8.310 nan 0.000 0.469 673 I N 1.145 121.460 120.570 -0.425 0.000 2.163 673 I HA -0.184 3.985 4.170 -0.001 0.000 0.240 673 I C 2.563 178.032 176.117 -1.079 0.000 1.081 673 I CA 1.200 62.094 61.300 -0.676 0.000 1.353 673 I CB -0.325 37.427 38.000 -0.414 0.000 1.054 673 I HN 0.306 nan 8.210 nan 0.000 0.407 674 M N 0.854 119.979 119.600 -0.791 0.000 2.149 674 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 674 M C 2.096 178.028 176.300 -0.612 0.000 1.064 674 M CA 2.251 57.105 55.300 -0.743 0.000 1.102 674 M CB -0.496 31.921 32.600 -0.305 0.000 1.369 674 M HN 0.303 nan 8.290 nan 0.000 0.408 675 G N -0.431 108.081 108.800 -0.481 0.000 2.498 675 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 675 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 675 G C 1.242 175.908 174.900 -0.391 0.000 1.119 675 G CA 0.298 45.220 45.100 -0.296 0.000 0.766 675 G HN 0.598 nan 8.290 nan 0.000 0.552 676 Q N -0.739 118.516 119.800 -0.909 0.000 2.435 676 Q HA 0.059 4.399 4.340 -0.001 0.000 0.207 676 Q C -0.399 175.239 176.000 -0.603 0.000 0.956 676 Q CA 0.366 55.573 55.803 -0.993 0.000 0.917 676 Q CB 0.192 28.028 28.738 -1.504 0.000 0.997 676 Q HN 0.503 nan 8.270 nan 0.000 0.497 677 F N 0.586 120.425 119.950 -0.185 0.000 2.427 677 F HA 0.280 4.807 4.527 -0.001 0.000 0.348 677 F C -0.240 175.598 175.800 0.063 0.000 1.125 677 F CA -2.264 55.734 58.000 -0.003 0.000 0.989 677 F CB 1.106 40.034 39.000 -0.120 0.000 1.165 677 F HN -0.250 nan 8.300 nan 0.000 0.442 678 D N 2.948 123.532 120.400 0.307 0.000 2.464 678 D HA 0.201 4.840 4.640 -0.001 0.000 0.243 678 D C -1.211 175.117 176.300 0.048 0.000 1.104 678 D CA 0.040 54.117 54.000 0.128 0.000 0.883 678 D CB 0.243 41.084 40.800 0.067 0.000 1.050 678 D HN 0.604 nan 8.370 nan 0.000 0.524 679 H N 3.556 122.590 119.070 -0.060 0.000 3.038 679 H HA 0.254 4.810 4.556 -0.000 0.000 0.362 679 H C -2.237 173.047 175.328 -0.074 0.000 1.167 679 H CA -1.389 54.560 56.048 -0.166 0.000 1.197 679 H CB 2.657 32.298 29.762 -0.201 0.000 1.840 679 H HN 0.111 nan 8.280 nan 0.000 0.540 680 P HA -0.049 nan 4.420 nan 0.000 0.225 680 P C 0.326 177.638 177.300 0.019 0.000 1.148 680 P CA 0.869 63.875 63.100 -0.156 0.000 0.779 680 P CB 0.555 32.108 31.700 -0.245 0.000 0.780 681 N N -0.401 118.452 118.700 0.256 0.000 2.234 681 N HA 0.221 4.961 4.740 -0.001 0.000 0.227 681 N C 0.165 175.784 175.510 0.182 0.000 1.151 681 N CA -0.001 53.179 53.050 0.216 0.000 0.865 681 N CB 1.095 39.706 38.487 0.207 0.000 1.066 681 N HN 0.261 nan 8.380 nan 0.000 0.515 682 I N 1.049 121.749 120.570 0.218 0.000 2.465 682 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 682 I C 0.048 176.280 176.117 0.192 0.000 1.014 682 I CA -1.104 60.318 61.300 0.204 0.000 1.093 682 I CB 2.339 40.469 38.000 0.217 0.000 1.267 682 I HN -0.172 nan 8.210 nan 0.000 0.431 683 I N 5.945 126.643 120.570 0.213 0.000 2.826 683 I HA -0.081 4.089 4.170 -0.001 0.000 0.295 683 I C 0.755 176.952 176.117 0.134 0.000 1.213 683 I CA 0.630 62.024 61.300 0.157 0.000 1.436 683 I CB 0.125 38.225 38.000 0.167 0.000 1.348 683 I HN 0.556 nan 8.210 nan 0.000 0.570 684 R N 6.938 127.485 120.500 0.078 0.000 2.234 684 R HA 0.319 4.659 4.340 -0.001 0.000 0.324 684 R C -1.023 175.294 176.300 0.027 0.000 1.054 684 R CA -0.818 55.310 56.100 0.047 0.000 0.912 684 R CB 0.515 30.832 30.300 0.028 0.000 1.030 684 R HN 0.653 nan 8.270 nan 0.000 0.455 685 L N 4.900 126.126 121.223 0.004 0.000 2.369 685 L HA 0.119 4.459 4.340 -0.001 0.000 0.279 685 L C 0.707 177.570 176.870 -0.012 0.000 1.108 685 L CA 0.538 55.367 54.840 -0.019 0.000 0.852 685 L CB 1.098 43.121 42.059 -0.060 0.000 1.169 685 L HN 0.734 nan 8.230 nan 0.000 0.452 686 E N 3.751 123.947 120.200 -0.006 0.000 2.170 686 E HA 0.263 4.612 4.350 -0.001 0.000 0.191 686 E C 0.756 177.355 176.600 -0.002 0.000 0.981 686 E CA 0.789 57.188 56.400 -0.002 0.000 0.830 686 E CB 0.304 30.005 29.700 0.003 0.000 0.775 686 E HN 0.864 nan 8.360 nan 0.000 0.470 687 G N -0.291 108.505 108.800 -0.007 0.000 2.343 687 G HA2 0.279 4.239 3.960 -0.001 0.000 0.289 687 G HA3 0.279 4.239 3.960 -0.001 0.000 0.289 687 G C -1.274 173.623 174.900 -0.005 0.000 1.295 687 G CA -0.339 44.761 45.100 -0.000 0.000 0.869 687 G HN 0.183 nan 8.290 nan 0.000 0.522 688 V N -2.988 116.935 119.914 0.015 0.000 3.040 688 V HA 0.922 5.042 4.120 -0.001 0.000 0.312 688 V C -0.618 175.509 176.094 0.054 0.000 1.115 688 V CA -1.140 61.169 62.300 0.015 0.000 0.998 688 V CB 1.747 33.554 31.823 -0.027 0.000 1.042 688 V HN 1.198 nan 8.190 nan 0.000 0.433 689 V N 2.509 122.457 119.914 0.056 0.000 2.376 689 V HA 0.550 4.670 4.120 -0.001 0.000 0.287 689 V C 0.947 177.081 176.094 0.066 0.000 1.015 689 V CA 0.590 62.929 62.300 0.064 0.000 0.834 689 V CB 1.013 32.867 31.823 0.051 0.000 1.001 689 V HN 1.231 nan 8.190 nan 0.000 0.428 690 T N 0.347 114.953 114.554 0.087 0.000 2.964 690 T HA 0.141 4.491 4.350 -0.001 0.000 0.250 690 T C 1.152 175.896 174.700 0.074 0.000 0.982 690 T CA -0.176 61.967 62.100 0.071 0.000 0.959 690 T CB 0.081 68.993 68.868 0.073 0.000 1.141 690 T HN 0.431 nan 8.240 nan 0.000 0.494 691 K N 2.235 122.682 120.400 0.077 0.000 2.525 691 K HA 0.211 4.531 4.320 -0.001 0.000 0.192 691 K C 0.586 177.212 176.600 0.043 0.000 1.029 691 K CA 0.337 56.657 56.287 0.055 0.000 1.029 691 K CB 0.153 32.674 32.500 0.034 0.000 0.814 691 K HN 0.577 nan 8.250 nan 0.000 0.503 692 S N -0.054 115.673 115.700 0.044 0.000 2.651 692 S HA 0.505 4.974 4.470 -0.001 0.000 0.279 692 S C -1.123 173.505 174.600 0.046 0.000 1.148 692 S CA -1.136 57.089 58.200 0.041 0.000 0.837 692 S CB 2.235 65.454 63.200 0.032 0.000 1.138 692 S HN -0.060 nan 8.310 nan 0.000 0.478 693 K N 1.051 121.482 120.400 0.051 0.000 2.318 693 K HA 0.638 4.958 4.320 -0.001 0.000 0.249 693 K C -2.619 174.009 176.600 0.047 0.000 0.942 693 K CA -1.903 54.419 56.287 0.059 0.000 0.808 693 K CB 1.106 33.666 32.500 0.102 0.000 1.189 693 K HN 0.599 nan 8.250 nan 0.000 0.428 694 P HA 0.091 nan 4.420 nan 0.000 0.271 694 P C -0.355 176.947 177.300 0.004 0.000 1.218 694 P CA -0.486 62.630 63.100 0.026 0.000 0.780 694 P CB 0.566 32.273 31.700 0.012 0.000 0.901 695 V N 3.334 123.217 119.914 -0.051 0.000 2.740 695 V HA 0.118 4.238 4.120 -0.001 0.000 0.303 695 V C 0.798 176.933 176.094 0.068 0.000 1.054 695 V CA 0.478 62.763 62.300 -0.025 0.000 1.106 695 V CB -0.002 31.748 31.823 -0.122 0.000 0.957 695 V HN 0.545 nan 8.190 nan 0.000 0.486 696 M N 5.223 124.912 119.600 0.150 0.000 2.501 696 M HA 0.586 5.066 4.480 -0.001 0.000 0.293 696 M C -1.217 175.174 176.300 0.152 0.000 1.192 696 M CA -0.402 55.012 55.300 0.189 0.000 0.886 696 M CB 2.641 35.301 32.600 0.099 0.000 1.710 696 M HN 0.369 nan 8.290 nan 0.000 0.457 697 I N 2.302 122.944 120.570 0.120 0.000 2.406 697 I HA 0.507 4.677 4.170 -0.001 0.000 0.290 697 I C -0.943 175.176 176.117 0.003 0.000 0.999 697 I CA -0.976 60.296 61.300 -0.047 0.000 1.124 697 I CB 2.027 39.864 38.000 -0.272 0.000 1.289 697 I HN 0.310 nan 8.210 nan 0.000 0.441 698 V N 4.993 124.903 119.914 -0.006 0.000 2.378 698 V HA 0.508 4.627 4.120 -0.001 0.000 0.288 698 V C 0.142 176.237 176.094 0.002 0.000 1.016 698 V CA -0.415 61.892 62.300 0.011 0.000 0.840 698 V CB 1.665 33.497 31.823 0.016 0.000 0.994 698 V HN 0.885 nan 8.190 nan 0.000 0.431 699 T N 0.693 115.253 114.554 0.011 0.000 2.926 699 T HA 0.664 5.013 4.350 -0.001 0.000 0.289 699 T C -0.113 174.598 174.700 0.017 0.000 1.054 699 T CA -0.838 61.271 62.100 0.015 0.000 1.015 699 T CB 1.977 70.859 68.868 0.025 0.000 1.167 699 T HN 0.794 nan 8.240 nan 0.000 0.526 703 E N 1.062 121.236 120.200 -0.043 0.000 2.097 703 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 703 E C 0.839 177.421 176.600 -0.030 0.000 1.000 703 E CA 1.362 57.746 56.400 -0.026 0.000 0.804 703 E CB 0.364 30.048 29.700 -0.026 0.000 0.740 703 E HN 0.542 nan 8.360 nan 0.000 0.454 704 N N -0.256 118.376 118.700 -0.115 0.000 2.322 704 N HA 0.052 4.792 4.740 -0.001 0.000 0.194 704 N C 0.633 176.091 175.510 -0.085 0.000 1.126 704 N CA 0.777 53.724 53.050 -0.173 0.000 0.845 704 N CB 1.040 39.133 38.487 -0.657 0.000 0.976 704 N HN 0.203 nan 8.380 nan 0.000 0.475 705 G N 0.916 109.692 108.800 -0.040 0.000 2.562 705 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.250 705 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.250 705 G C -0.152 174.757 174.900 0.015 0.000 1.269 705 G CA 0.040 45.150 45.100 0.016 0.000 0.919 705 G HN 0.453 nan 8.290 nan 0.000 0.574 706 S N -0.275 115.458 115.700 0.055 0.000 2.564 706 S HA 0.436 4.906 4.470 -0.001 0.000 0.278 706 S C 1.404 176.069 174.600 0.109 0.000 1.333 706 S CA 0.291 58.524 58.200 0.055 0.000 1.048 706 S CB 1.705 64.935 63.200 0.050 0.000 0.900 706 S HN 1.764 nan 8.310 nan 0.000 0.505 707 L N 2.077 123.351 121.223 0.085 0.000 2.083 707 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 707 L C 2.225 179.214 176.870 0.199 0.000 1.083 707 L CA 2.339 57.264 54.840 0.142 0.000 0.752 707 L CB -1.098 41.002 42.059 0.069 0.000 0.899 707 L HN 0.973 nan 8.230 nan 0.000 0.433 708 D N -1.208 119.279 120.400 0.145 0.000 2.097 708 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 708 D C 1.955 178.354 176.300 0.166 0.000 0.989 708 D CA 1.768 55.859 54.000 0.152 0.000 0.827 708 D CB -0.766 40.121 40.800 0.145 0.000 0.966 708 D HN 0.516 nan 8.370 nan 0.000 0.456 709 S N -0.241 115.555 115.700 0.161 0.000 2.383 709 S HA -0.138 4.332 4.470 -0.001 0.000 0.227 709 S C 2.069 176.787 174.600 0.198 0.000 1.026 709 S CA 0.544 58.834 58.200 0.150 0.000 0.981 709 S CB -1.121 62.155 63.200 0.127 0.000 0.818 709 S HN 0.273 nan 8.310 nan 0.000 0.472 710 F N 2.677 122.700 119.950 0.123 0.000 2.075 710 F HA 0.071 4.598 4.527 -0.001 0.000 0.297 710 F C 1.954 177.934 175.800 0.301 0.000 1.113 710 F CA 1.282 59.404 58.000 0.203 0.000 1.218 710 F CB -0.507 38.609 39.000 0.193 0.000 0.984 710 F HN 0.139 nan 8.300 nan 0.000 0.472 711 L N -0.142 121.225 121.223 0.241 0.000 2.141 711 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 711 L C 2.575 179.555 176.870 0.183 0.000 1.094 711 L CA 1.165 56.142 54.840 0.228 0.000 0.763 711 L CB -0.622 41.564 42.059 0.212 0.000 0.908 711 L HN 0.070 nan 8.230 nan 0.000 0.437 712 R N 0.301 120.863 120.500 0.104 0.000 2.152 712 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 712 R C 2.039 178.286 176.300 -0.089 0.000 1.117 712 R CA 1.082 57.207 56.100 0.041 0.000 0.981 712 R CB -0.132 30.199 30.300 0.051 0.000 0.870 712 R HN 0.338 nan 8.270 nan 0.000 0.451 713 K N -0.496 119.771 120.400 -0.221 0.000 2.432 713 K HA -0.032 4.287 4.320 -0.001 0.000 0.196 713 K C 0.290 176.421 176.600 -0.782 0.000 1.038 713 K CA 0.680 56.668 56.287 -0.499 0.000 0.986 713 K CB 0.292 32.409 32.500 -0.638 0.000 0.782 713 K HN 0.305 nan 8.250 nan 0.000 0.485 714 H N 0.009 118.959 119.070 -0.199 0.000 2.676 714 H HA 0.089 4.644 4.556 -0.000 0.000 0.238 714 H C -0.994 174.111 175.328 -0.370 0.000 1.276 714 H CA -0.903 54.953 56.048 -0.322 0.000 0.983 714 H CB -0.131 29.325 29.762 -0.510 0.000 2.000 714 H HN 0.093 nan 8.280 nan 0.000 0.584 715 D N 1.162 121.371 120.400 -0.318 0.000 2.520 715 D HA 0.146 4.785 4.640 -0.001 0.000 0.243 715 D C 1.043 176.826 176.300 -0.861 0.000 1.160 715 D CA 1.117 54.733 54.000 -0.641 0.000 0.877 715 D CB 0.469 41.072 40.800 -0.329 0.000 1.150 715 D HN 0.521 nan 8.370 nan 0.000 0.494 716 A N 3.644 125.489 122.820 -1.626 0.000 2.860 716 A HA -0.302 4.018 4.320 -0.001 0.000 0.267 716 A C 1.280 178.610 177.584 -0.424 0.000 1.421 716 A CA 1.638 53.180 52.037 -0.826 0.000 0.831 716 A CB -2.104 16.646 19.000 -0.416 0.000 1.041 716 A HN 0.750 nan 8.150 nan 0.000 0.623 717 Q N -2.063 117.464 119.800 -0.454 0.000 2.319 717 Q HA 0.355 4.695 4.340 -0.001 0.000 0.209 717 Q C -0.244 175.531 176.000 -0.375 0.000 0.884 717 Q CA 0.212 55.774 55.803 -0.401 0.000 0.938 717 Q CB 0.437 28.850 28.738 -0.541 0.000 1.098 717 Q HN 0.740 nan 8.270 nan 0.000 0.517 718 F N 0.683 120.748 119.950 0.192 0.000 2.483 718 F HA 0.265 4.792 4.527 -0.001 0.000 0.329 718 F C 0.970 176.849 175.800 0.132 0.000 1.064 718 F CA -1.254 56.838 58.000 0.154 0.000 0.986 718 F CB 0.974 40.070 39.000 0.160 0.000 1.218 718 F HN -0.213 nan 8.300 nan 0.000 0.484 719 T N -1.761 112.970 114.554 0.295 0.000 2.882 719 T HA 0.280 4.630 4.350 -0.001 0.000 0.287 719 T C 1.036 175.821 174.700 0.142 0.000 1.014 719 T CA -0.741 61.460 62.100 0.168 0.000 1.049 719 T CB 1.081 70.018 68.868 0.113 0.000 1.001 719 T HN 0.326 nan 8.240 nan 0.000 0.525 720 V N 1.706 121.676 119.914 0.094 0.000 2.392 720 V HA -0.135 3.985 4.120 -0.001 0.000 0.249 720 V C 2.580 178.695 176.094 0.036 0.000 1.059 720 V CA 1.314 63.650 62.300 0.059 0.000 1.051 720 V CB -0.850 31.000 31.823 0.044 0.000 0.658 720 V HN 0.791 nan 8.190 nan 0.000 0.455 721 I N -0.219 120.374 120.570 0.038 0.000 2.286 721 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 721 I C 2.568 178.690 176.117 0.009 0.000 1.115 721 I CA 1.612 62.925 61.300 0.022 0.000 1.392 721 I CB -1.004 37.010 38.000 0.024 0.000 1.065 721 I HN 0.466 nan 8.210 nan 0.000 0.418 722 Q N 0.233 120.045 119.800 0.020 0.000 2.050 722 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 722 Q C 2.421 178.372 176.000 -0.081 0.000 0.980 722 Q CA 1.358 57.144 55.803 -0.030 0.000 0.840 722 Q CB -0.125 28.607 28.738 -0.009 0.000 0.898 722 Q HN 0.467 nan 8.270 nan 0.000 0.424 723 L N -0.143 121.047 121.223 -0.054 0.000 2.046 723 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 723 L C 2.355 179.189 176.870 -0.060 0.000 1.077 723 L CA 0.774 55.559 54.840 -0.091 0.000 0.747 723 L CB -0.511 41.492 42.059 -0.092 0.000 0.896 723 L HN 0.112 nan 8.230 nan 0.000 0.432 724 V N 0.260 120.158 119.914 -0.027 0.000 2.407 724 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 724 V C 2.656 178.748 176.094 -0.003 0.000 1.055 724 V CA 1.894 64.191 62.300 -0.006 0.000 1.049 724 V CB -1.240 30.587 31.823 0.005 0.000 0.662 724 V HN 0.573 nan 8.190 nan 0.000 0.455 725 G N -0.334 108.455 108.800 -0.019 0.000 2.446 725 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 725 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 725 G C 1.612 176.497 174.900 -0.025 0.000 1.168 725 G CA 1.344 46.431 45.100 -0.023 0.000 0.771 725 G HN 0.445 nan 8.290 nan 0.000 0.551 726 M N -0.169 119.401 119.600 -0.050 0.000 2.086 726 M HA 0.040 4.520 4.480 -0.001 0.000 0.261 726 M C 2.606 178.908 176.300 0.005 0.000 1.067 726 M CA 1.155 56.426 55.300 -0.048 0.000 1.116 726 M CB -0.448 32.100 32.600 -0.086 0.000 1.348 726 M HN 0.134 nan 8.290 nan 0.000 0.407 727 L N -0.725 120.511 121.223 0.021 0.000 2.083 727 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 727 L C 2.827 179.803 176.870 0.177 0.000 1.083 727 L CA 0.946 55.849 54.840 0.105 0.000 0.752 727 L CB -0.690 41.420 42.059 0.084 0.000 0.899 727 L HN 0.302 nan 8.230 nan 0.000 0.433 728 R N 0.646 121.203 120.500 0.095 0.000 2.081 728 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 728 R C 2.131 178.469 176.300 0.062 0.000 1.131 728 R CA 1.644 57.787 56.100 0.072 0.000 0.960 728 R CB -0.753 29.569 30.300 0.037 0.000 0.856 728 R HN 0.403 nan 8.270 nan 0.000 0.436 729 G N 1.178 110.008 108.800 0.050 0.000 2.446 729 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 729 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 729 G C 1.701 176.638 174.900 0.060 0.000 1.168 729 G CA 0.900 46.029 45.100 0.047 0.000 0.771 729 G HN 0.326 nan 8.290 nan 0.000 0.551 730 I N 1.479 122.101 120.570 0.088 0.000 2.226 730 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 730 I C 3.288 179.449 176.117 0.073 0.000 1.100 730 I CA 1.046 62.413 61.300 0.111 0.000 1.374 730 I CB -0.242 37.879 38.000 0.200 0.000 1.057 730 I HN 0.238 nan 8.210 nan 0.000 0.413 731 A N -0.342 122.535 122.820 0.095 0.000 1.933 731 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 731 A C 2.496 179.992 177.584 -0.146 0.000 1.175 731 A CA 2.215 54.169 52.037 -0.139 0.000 0.628 731 A CB -0.758 18.145 19.000 -0.162 0.000 0.814 731 A HN 0.398 nan 8.150 nan 0.000 0.444 732 S N -0.714 114.960 115.700 -0.044 0.000 2.368 732 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 732 S C 2.043 176.551 174.600 -0.154 0.000 1.029 732 S CA 1.619 59.817 58.200 -0.003 0.000 0.988 732 S CB -0.640 62.635 63.200 0.124 0.000 0.838 732 S HN 0.678 nan 8.310 nan 0.000 0.462 733 G N 1.562 110.263 108.800 -0.164 0.000 2.418 733 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 733 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 733 G C 1.463 176.120 174.900 -0.405 0.000 1.158 733 G CA 0.959 45.852 45.100 -0.344 0.000 0.771 733 G HN 0.412 nan 8.290 nan 0.000 0.545 734 M N 0.532 119.852 119.600 -0.467 0.000 2.159 734 M HA 0.044 4.523 4.480 -0.001 0.000 0.263 734 M C 2.331 178.144 176.300 -0.812 0.000 1.063 734 M CA 0.846 55.659 55.300 -0.812 0.000 1.110 734 M CB -0.816 30.899 32.600 -1.474 0.000 1.374 734 M HN 0.166 nan 8.290 nan 0.000 0.411 735 K N -0.246 119.839 120.400 -0.525 0.000 2.063 735 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 735 K C 2.067 178.591 176.600 -0.127 0.000 1.048 735 K CA 1.545 57.730 56.287 -0.169 0.000 0.928 735 K CB -0.523 31.964 32.500 -0.021 0.000 0.713 735 K HN 0.312 nan 8.250 nan 0.000 0.442 736 Y N 1.411 121.494 120.300 -0.363 0.000 2.200 736 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 736 Y C 2.238 177.937 175.900 -0.335 0.000 1.137 736 Y CA 1.304 59.202 58.100 -0.336 0.000 1.163 736 Y CB -0.446 37.690 38.460 -0.540 0.000 0.988 736 Y HN 0.064 nan 8.280 nan 0.000 0.518 737 L N -0.358 120.572 121.223 -0.489 0.000 2.042 737 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 737 L C 2.532 179.218 176.870 -0.307 0.000 1.076 737 L CA 2.220 56.709 54.840 -0.586 0.000 0.749 737 L CB -0.662 41.148 42.059 -0.416 0.000 0.893 737 L HN 0.403 nan 8.230 nan 0.000 0.432 738 S N -1.496 114.090 115.700 -0.190 0.000 2.383 738 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 738 S C 1.633 176.199 174.600 -0.056 0.000 1.026 738 S CA 1.038 59.218 58.200 -0.033 0.000 0.981 738 S CB -0.661 62.609 63.200 0.116 0.000 0.818 738 S HN 0.446 nan 8.310 nan 0.000 0.472 739 D N 1.435 121.768 120.400 -0.112 0.000 2.182 739 D HA -0.012 4.628 4.640 -0.001 0.000 0.201 739 D C 1.606 177.814 176.300 -0.154 0.000 0.986 739 D CA 1.036 54.975 54.000 -0.102 0.000 0.847 739 D CB -0.222 40.529 40.800 -0.081 0.000 0.942 739 D HN 0.333 nan 8.370 nan 0.000 0.467 740 M N -1.156 118.279 119.600 -0.274 0.000 2.561 740 M HA 0.180 4.659 4.480 -0.001 0.000 0.238 740 M C 1.216 177.491 176.300 -0.042 0.000 1.131 740 M CA 0.500 55.678 55.300 -0.203 0.000 1.046 740 M CB 0.058 32.478 32.600 -0.301 0.000 1.532 740 M HN 0.138 nan 8.290 nan 0.000 0.497 741 G N 0.588 109.377 108.800 -0.018 0.000 2.141 741 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 741 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 741 G C -0.243 174.707 174.900 0.083 0.000 0.982 741 G CA -0.164 44.954 45.100 0.031 0.000 0.662 741 G HN 0.507 nan 8.290 nan 0.000 0.527 742 Y N 0.598 120.867 120.300 -0.051 0.000 2.320 742 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 742 Y C 0.234 176.138 175.900 0.007 0.000 1.055 742 Y CA -0.805 57.284 58.100 -0.017 0.000 1.143 742 Y CB 1.658 40.098 38.460 -0.034 0.000 1.193 742 Y HN 0.145 nan 8.280 nan 0.000 0.477 743 V N 6.497 126.199 119.914 -0.354 0.000 2.398 743 V HA 0.085 4.205 4.120 -0.001 0.000 0.286 743 V C 0.908 176.755 176.094 -0.411 0.000 1.026 743 V CA -0.515 61.667 62.300 -0.197 0.000 0.868 743 V CB 1.093 32.864 31.823 -0.086 0.000 0.982 743 V HN 0.924 nan 8.190 nan 0.000 0.443 744 H N 5.265 124.268 119.070 -0.111 0.000 2.333 744 H HA 0.007 4.562 4.556 -0.001 0.000 0.302 744 H C 1.492 176.784 175.328 -0.060 0.000 1.075 744 H CA 1.978 58.044 56.048 0.030 0.000 1.348 744 H CB 0.396 30.251 29.762 0.155 0.000 1.393 744 H HN 0.737 nan 8.280 nan 0.000 0.509 745 R N -0.795 119.815 120.500 0.183 0.000 3.884 745 R HA -0.187 4.153 4.340 -0.001 0.000 0.464 745 R C -0.330 176.088 176.300 0.197 0.000 0.963 745 R CA 1.308 57.463 56.100 0.092 0.000 1.408 745 R CB -1.584 28.513 30.300 -0.337 0.000 2.054 745 R HN 0.333 nan 8.270 nan 0.000 0.522 746 D N 0.266 120.895 120.400 0.382 0.000 2.940 746 D HA 0.145 4.784 4.640 -0.001 0.000 0.366 746 D C -1.049 175.325 176.300 0.123 0.000 1.446 746 D CA -0.440 53.697 54.000 0.228 0.000 0.780 746 D CB 0.413 41.277 40.800 0.108 0.000 1.206 746 D HN 0.063 nan 8.370 nan 0.000 0.454 747 L N 1.668 122.916 121.223 0.041 0.000 2.456 747 L HA 0.646 4.985 4.340 -0.001 0.000 0.277 747 L C -0.608 176.209 176.870 -0.089 0.000 1.124 747 L CA 0.159 54.877 54.840 -0.204 0.000 0.880 747 L CB 0.121 42.138 42.059 -0.071 0.000 1.192 747 L HN 0.171 nan 8.230 nan 0.000 0.463 748 A N 4.018 126.692 122.820 -0.244 0.000 2.604 748 A HA 0.727 5.047 4.320 -0.001 0.000 0.295 748 A C 0.575 178.066 177.584 -0.156 0.000 1.067 748 A CA -0.170 51.647 52.037 -0.366 0.000 0.683 748 A CB 0.822 19.102 19.000 -1.200 0.000 1.281 748 A HN 0.983 nan 8.150 nan 0.000 0.407 749 A N 0.835 123.668 122.820 0.021 0.000 2.024 749 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 749 A C 1.933 179.511 177.584 -0.010 0.000 1.164 749 A CA 1.953 54.013 52.037 0.038 0.000 0.643 749 A CB -0.590 18.485 19.000 0.124 0.000 0.806 749 A HN 1.046 nan 8.150 nan 0.000 0.451 750 R N -0.859 119.602 120.500 -0.065 0.000 2.189 750 R HA -0.015 4.324 4.340 -0.001 0.000 0.223 750 R C 0.475 176.724 176.300 -0.084 0.000 1.092 750 R CA 1.513 57.574 56.100 -0.065 0.000 0.989 750 R CB -0.400 29.837 30.300 -0.105 0.000 0.876 750 R HN 0.321 nan 8.270 nan 0.000 0.457 751 N N 0.394 119.017 118.700 -0.127 0.000 2.230 751 N HA 0.151 4.891 4.740 -0.001 0.000 0.202 751 N C -0.634 174.809 175.510 -0.112 0.000 1.119 751 N CA 0.129 53.108 53.050 -0.119 0.000 0.851 751 N CB 0.599 39.005 38.487 -0.135 0.000 0.990 751 N HN 0.131 nan 8.380 nan 0.000 0.497 752 I N 1.645 122.168 120.570 -0.079 0.000 2.359 752 I HA 0.335 4.505 4.170 -0.001 0.000 0.294 752 I C 0.294 176.391 176.117 -0.034 0.000 0.987 752 I CA -0.608 60.657 61.300 -0.057 0.000 1.225 752 I CB 1.282 39.258 38.000 -0.040 0.000 1.366 752 I HN -0.219 nan 8.210 nan 0.000 0.466 753 L N 6.537 127.740 121.223 -0.034 0.000 2.334 753 L HA 0.624 4.964 4.340 -0.001 0.000 0.272 753 L C -0.329 176.501 176.870 -0.067 0.000 1.020 753 L CA -0.700 54.117 54.840 -0.037 0.000 0.812 753 L CB 2.589 44.634 42.059 -0.022 0.000 1.264 753 L HN 0.468 nan 8.230 nan 0.000 0.439 754 I N 2.149 122.648 120.570 -0.118 0.000 2.533 754 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 754 I C -0.828 175.152 176.117 -0.229 0.000 1.056 754 I CA -0.503 60.677 61.300 -0.201 0.000 1.057 754 I CB 1.689 39.498 38.000 -0.317 0.000 1.240 754 I HN 0.764 nan 8.210 nan 0.000 0.423 755 N N 4.014 122.605 118.700 -0.181 0.000 2.476 755 N HA 0.208 4.947 4.740 -0.001 0.000 0.287 755 N C 0.827 176.240 175.510 -0.162 0.000 1.262 755 N CA 0.060 53.027 53.050 -0.139 0.000 0.980 755 N CB 0.627 39.065 38.487 -0.082 0.000 1.163 755 N HN 0.567 nan 8.380 nan 0.000 0.592 756 S N -0.942 114.699 115.700 -0.098 0.000 2.419 756 S HA -0.157 4.313 4.470 -0.001 0.000 0.235 756 S C 0.622 175.183 174.600 -0.065 0.000 1.019 756 S CA 1.117 59.275 58.200 -0.070 0.000 0.982 756 S CB -0.946 62.236 63.200 -0.031 0.000 0.789 756 S HN 0.708 nan 8.310 nan 0.000 0.490 757 N N 1.303 119.959 118.700 -0.073 0.000 2.268 757 N HA 0.466 5.206 4.740 -0.001 0.000 0.204 757 N C -0.211 175.245 175.510 -0.090 0.000 1.124 757 N CA 0.234 53.248 53.050 -0.061 0.000 0.838 757 N CB 0.114 38.573 38.487 -0.047 0.000 0.994 757 N HN 0.229 nan 8.380 nan 0.000 0.489 758 L N -1.183 119.953 121.223 -0.144 0.000 4.496 758 L HA -0.198 4.142 4.340 -0.001 0.000 0.419 758 L C -0.622 176.157 176.870 -0.151 0.000 1.139 758 L CA -0.071 54.652 54.840 -0.196 0.000 0.975 758 L CB -2.149 39.794 42.059 -0.194 0.000 2.099 758 L HN -0.003 nan 8.230 nan 0.000 0.818 759 V N 0.293 120.138 119.914 -0.115 0.000 2.508 759 V HA 0.092 4.212 4.120 -0.001 0.000 0.281 759 V C 0.887 176.932 176.094 -0.081 0.000 1.041 759 V CA -0.025 62.227 62.300 -0.080 0.000 1.016 759 V CB 1.206 32.993 31.823 -0.059 0.000 0.984 759 V HN 0.324 nan 8.190 nan 0.000 0.478 760 C N 6.185 125.450 119.300 -0.058 0.000 2.358 760 C HA 0.633 5.093 4.460 -0.001 0.000 0.342 760 C C 0.285 175.268 174.990 -0.011 0.000 1.234 760 C CA -0.975 58.016 59.018 -0.045 0.000 1.969 760 C CB 0.310 28.028 27.740 -0.036 0.000 2.346 760 C HN 0.872 nan 8.230 nan 0.000 0.525 761 K N 2.019 122.414 120.400 -0.008 0.000 2.501 761 K HA 0.514 4.833 4.320 -0.001 0.000 0.252 761 K C -1.369 175.237 176.600 0.009 0.000 0.934 761 K CA -0.622 55.678 56.287 0.022 0.000 0.797 761 K CB 1.977 34.499 32.500 0.037 0.000 1.270 761 K HN 0.377 nan 8.250 nan 0.000 0.431 762 V N 1.861 121.786 119.914 0.018 0.000 2.572 762 V HA 0.160 4.280 4.120 -0.001 0.000 0.291 762 V C 0.366 176.450 176.094 -0.017 0.000 1.039 762 V CA 0.209 62.488 62.300 -0.035 0.000 1.055 762 V CB 1.139 32.941 31.823 -0.036 0.000 0.969 762 V HN 0.832 nan 8.190 nan 0.000 0.482 763 S N 2.303 117.896 115.700 -0.178 0.000 2.811 763 S HA 0.556 5.026 4.470 -0.001 0.000 0.311 763 S C -0.725 173.555 174.600 -0.532 0.000 1.152 763 S CA -0.342 57.698 58.200 -0.267 0.000 0.864 763 S CB 1.457 64.614 63.200 -0.071 0.000 1.226 763 S HN 0.972 nan 8.310 nan 0.000 0.541 764 D N 0.175 120.327 120.400 -0.413 0.000 3.729 764 D HA -0.151 4.489 4.640 -0.001 0.000 0.242 764 D C -0.674 175.323 176.300 -0.504 0.000 1.091 764 D CA 0.467 54.299 54.000 -0.281 0.000 1.096 764 D CB -1.292 39.439 40.800 -0.116 0.000 0.901 764 D HN 0.418 nan 8.370 nan 0.000 0.416 765 F N 0.420 120.357 119.950 -0.021 0.000 2.660 765 F HA 0.337 4.863 4.527 -0.001 0.000 0.297 765 F C 2.286 178.070 175.800 -0.026 0.000 1.132 765 F CA 0.159 58.122 58.000 -0.062 0.000 1.372 765 F CB 0.421 39.388 39.000 -0.055 0.000 1.003 765 F HN 0.352 nan 8.300 nan 0.000 0.524 766 G N 0.246 109.074 108.800 0.048 0.000 2.422 766 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 766 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 766 G C 1.496 176.408 174.900 0.020 0.000 1.146 766 G CA 0.647 45.788 45.100 0.068 0.000 0.769 766 G HN 0.416 nan 8.290 nan 0.000 0.547 767 L N 0.921 122.109 121.223 -0.059 0.000 2.640 767 L HA 0.218 4.558 4.340 -0.001 0.000 0.230 767 L C 0.729 177.491 176.870 -0.179 0.000 1.123 767 L CA -0.348 54.423 54.840 -0.114 0.000 0.900 767 L CB 0.319 42.299 42.059 -0.130 0.000 1.146 767 L HN 0.011 nan 8.230 nan 0.000 0.484 768 S N 0.922 116.568 115.700 -0.091 0.000 2.562 768 S HA 0.306 4.775 4.470 -0.001 0.000 0.281 768 S C 0.136 174.540 174.600 -0.328 0.000 1.333 768 S CA -0.157 57.895 58.200 -0.248 0.000 1.052 768 S CB 0.617 64.856 63.200 1.731 0.000 0.884 768 S HN 0.189 nan 8.310 nan 0.000 0.506 769 R N 1.225 121.313 120.500 -0.687 0.000 2.725 769 R HA 0.418 4.758 4.340 -0.001 0.000 0.277 769 R C -1.149 174.953 176.300 -0.330 0.000 0.987 769 R CA -0.733 55.160 56.100 -0.345 0.000 0.901 769 R CB 1.483 31.616 30.300 -0.279 0.000 1.207 769 R HN 0.410 nan 8.270 nan 0.000 0.463 770 V N 3.995 123.857 119.914 -0.087 0.000 2.715 770 V HA 0.142 4.262 4.120 -0.001 0.000 0.299 770 V C 1.242 177.306 176.094 -0.050 0.000 1.054 770 V CA -0.110 62.180 62.300 -0.016 0.000 1.077 770 V CB 0.618 32.456 31.823 0.024 0.000 0.972 770 V HN 0.513 nan 8.190 nan 0.000 0.484 786 I N 6.282 126.895 120.570 0.073 0.000 2.533 786 I HA 0.097 4.267 4.170 -0.001 0.000 0.284 786 I C -2.233 173.966 176.117 0.136 0.000 1.109 786 I CA -1.834 59.539 61.300 0.122 0.000 1.412 786 I CB 0.919 39.018 38.000 0.166 0.000 1.396 786 I HN 0.015 nan 8.210 nan 0.000 0.543 787 P HA 0.090 nan 4.420 nan 0.000 0.268 787 P C 0.858 178.358 177.300 0.334 0.000 1.541 787 P CA -0.283 62.978 63.100 0.269 0.000 1.093 787 P CB 0.512 32.361 31.700 0.248 0.000 1.551 788 I N 2.833 123.525 120.570 0.203 0.000 2.194 788 I HA -0.233 3.937 4.170 -0.001 0.000 0.246 788 I C 2.246 178.379 176.117 0.027 0.000 1.093 788 I CA 1.544 62.889 61.300 0.076 0.000 1.355 788 I CB -0.861 37.136 38.000 -0.006 0.000 1.046 788 I HN 0.339 nan 8.210 nan 0.000 0.413 789 R N -0.805 119.714 120.500 0.031 0.000 2.193 789 R HA -0.166 4.173 4.340 -0.001 0.000 0.229 789 R C 1.870 178.033 176.300 -0.229 0.000 1.110 789 R CA 1.098 57.042 56.100 -0.260 0.000 0.988 789 R CB -0.097 29.847 30.300 -0.594 0.000 0.871 789 R HN 0.481 nan 8.270 nan 0.000 0.458 790 W N 0.122 121.517 121.300 0.159 0.000 3.220 790 W HA 0.187 4.847 4.660 -0.001 0.000 0.328 790 W C -0.088 176.606 176.519 0.290 0.000 1.205 790 W CA -0.109 57.382 57.345 0.244 0.000 1.773 790 W CB 0.505 30.082 29.460 0.194 0.000 1.086 790 W HN -0.140 nan 8.180 nan 0.000 0.622 791 T N 1.434 116.166 114.554 0.296 0.000 2.837 791 T HA 0.187 4.537 4.350 -0.001 0.000 0.285 791 T C 0.610 175.093 174.700 -0.361 0.000 0.984 791 T CA -0.208 61.948 62.100 0.093 0.000 1.049 791 T CB 1.964 70.878 68.868 0.076 0.000 0.947 791 T HN -0.111 nan 8.240 nan 0.000 0.472 792 S N 3.412 118.760 115.700 -0.587 0.000 2.576 792 S HA 0.141 4.611 4.470 -0.001 0.000 0.272 792 S C -1.733 172.308 174.600 -0.931 0.000 1.352 792 S CA -0.994 56.440 58.200 -1.275 0.000 1.021 792 S CB 0.399 63.196 63.200 -0.672 0.000 0.887 792 S HN 0.360 nan 8.310 nan 0.000 0.542 793 P HA -0.156 nan 4.420 nan 0.000 0.216 793 P C 1.633 178.715 177.300 -0.363 0.000 1.150 793 P CA 1.384 64.149 63.100 -0.557 0.000 0.837 793 P CB -0.108 31.320 31.700 -0.454 0.000 0.786 794 E N 0.365 120.356 120.200 -0.348 0.000 2.152 794 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 794 E C 1.843 178.165 176.600 -0.462 0.000 0.983 794 E CA 1.519 57.773 56.400 -0.243 0.000 0.818 794 E CB -1.159 28.439 29.700 -0.170 0.000 0.758 794 E HN 0.149 nan 8.360 nan 0.000 0.467 795 A N 1.701 124.163 122.820 -0.597 0.000 1.897 795 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 795 A C 2.408 179.635 177.584 -0.595 0.000 1.181 795 A CA 1.104 52.598 52.037 -0.906 0.000 0.620 795 A CB -0.593 17.655 19.000 -1.253 0.000 0.821 795 A HN 0.230 nan 8.150 nan 0.000 0.443 796 I N -0.198 120.139 120.570 -0.388 0.000 2.226 796 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 796 I C 2.929 178.964 176.117 -0.137 0.000 1.100 796 I CA 1.039 62.211 61.300 -0.213 0.000 1.374 796 I CB -0.285 37.596 38.000 -0.197 0.000 1.057 796 I HN 0.350 nan 8.210 nan 0.000 0.413 797 A N 0.677 123.428 122.820 -0.115 0.000 1.873 797 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 797 A C 1.626 179.290 177.584 0.133 0.000 1.186 797 A CA 1.872 53.921 52.037 0.021 0.000 0.616 797 A CB -0.492 18.563 19.000 0.091 0.000 0.823 797 A HN 0.711 nan 8.150 nan 0.000 0.442 798 Y N -4.881 115.337 120.300 -0.137 0.000 2.892 798 Y HA 0.547 5.097 4.550 -0.000 0.000 0.242 798 Y C 0.251 176.095 175.900 -0.093 0.000 1.080 798 Y CA -0.582 57.463 58.100 -0.093 0.000 1.147 798 Y CB -0.155 38.261 38.460 -0.073 0.000 1.229 798 Y HN 0.196 nan 8.280 nan 0.000 0.633 799 R N 0.169 120.490 120.500 -0.298 0.000 3.525 799 R HA -0.217 4.122 4.340 -0.001 0.000 0.276 799 R C -0.413 175.642 176.300 -0.409 0.000 1.116 799 R CA 0.968 56.904 56.100 -0.273 0.000 0.745 799 R CB -1.151 29.185 30.300 0.060 0.000 1.185 799 R HN 0.305 nan 8.270 nan 0.000 0.454 800 K N 1.499 121.423 120.400 -0.793 0.000 2.127 800 K HA 0.190 4.510 4.320 -0.001 0.000 0.261 800 K C -0.937 175.356 176.600 -0.511 0.000 1.129 800 K CA 0.118 56.001 56.287 -0.673 0.000 0.993 800 K CB -0.117 31.796 32.500 -0.978 0.000 1.410 800 K HN 0.053 nan 8.250 nan 0.000 0.380 801 F N 2.094 121.936 119.950 -0.179 0.000 2.410 801 F HA 0.368 4.895 4.527 -0.001 0.000 0.349 801 F C 1.007 176.763 175.800 -0.072 0.000 1.117 801 F CA -0.116 57.821 58.000 -0.105 0.000 1.104 801 F CB 1.486 40.434 39.000 -0.086 0.000 1.122 801 F HN 0.453 nan 8.300 nan 0.000 0.483 802 T N -1.835 112.794 114.554 0.124 0.000 2.812 802 T HA 0.275 4.624 4.350 -0.001 0.000 0.294 802 T C 0.669 175.444 174.700 0.124 0.000 1.159 802 T CA -0.730 61.421 62.100 0.086 0.000 1.008 802 T CB 1.384 70.274 68.868 0.037 0.000 1.289 802 T HN 0.228 nan 8.240 nan 0.000 0.514 803 S N 0.083 115.853 115.700 0.116 0.000 2.419 803 S HA -0.003 4.467 4.470 -0.001 0.000 0.233 803 S C 2.312 176.998 174.600 0.143 0.000 1.016 803 S CA 1.121 59.428 58.200 0.180 0.000 0.974 803 S CB -0.862 62.449 63.200 0.184 0.000 0.786 803 S HN 0.886 nan 8.310 nan 0.000 0.492 804 A N 1.650 124.514 122.820 0.074 0.000 2.015 804 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 804 A C 2.298 179.953 177.584 0.119 0.000 1.163 804 A CA 1.666 53.729 52.037 0.043 0.000 0.646 804 A CB -0.703 18.315 19.000 0.030 0.000 0.806 804 A HN 0.612 nan 8.150 nan 0.000 0.448 805 S N -0.016 115.763 115.700 0.131 0.000 2.406 805 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 805 S C 1.341 176.129 174.600 0.313 0.000 1.020 805 S CA 1.215 59.517 58.200 0.171 0.000 0.965 805 S CB -0.389 62.837 63.200 0.043 0.000 0.798 805 S HN 0.458 nan 8.310 nan 0.000 0.488 806 D N 1.633 122.227 120.400 0.323 0.000 2.144 806 D HA -0.006 4.633 4.640 -0.001 0.000 0.200 806 D C 2.046 178.628 176.300 0.471 0.000 0.978 806 D CA 0.749 55.010 54.000 0.434 0.000 0.833 806 D CB -0.449 40.648 40.800 0.495 0.000 0.961 806 D HN 0.311 nan 8.370 nan 0.000 0.470 807 V N 0.823 120.843 119.914 0.177 0.000 2.343 807 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 807 V C 2.179 178.400 176.094 0.212 0.000 1.051 807 V CA 1.266 63.510 62.300 -0.094 0.000 1.036 807 V CB -0.471 31.120 31.823 -0.386 0.000 0.654 807 V HN 0.401 nan 8.190 nan 0.000 0.451 808 W N 1.268 122.657 121.300 0.148 0.000 2.315 808 W HA -0.270 4.390 4.660 -0.000 0.000 0.323 808 W C 2.586 179.330 176.519 0.374 0.000 1.233 808 W CA 2.486 59.998 57.345 0.280 0.000 1.267 808 W CB -0.728 28.858 29.460 0.209 0.000 1.160 808 W HN 0.338 nan 8.180 nan 0.000 0.474 809 S N -0.095 116.009 115.700 0.673 0.000 2.374 809 S HA -0.305 4.165 4.470 -0.001 0.000 0.227 809 S C 1.498 176.367 174.600 0.448 0.000 1.037 809 S CA 1.886 60.440 58.200 0.589 0.000 1.024 809 S CB -1.227 62.283 63.200 0.516 0.000 0.861 809 S HN 0.458 nan 8.310 nan 0.000 0.456 810 Y N 2.377 122.866 120.300 0.315 0.000 2.181 810 Y HA -0.107 4.442 4.550 -0.001 0.000 0.288 810 Y C 2.406 178.383 175.900 0.129 0.000 1.146 810 Y CA 1.286 59.532 58.100 0.243 0.000 1.164 810 Y CB -0.952 37.702 38.460 0.324 0.000 0.982 810 Y HN 0.227 nan 8.280 nan 0.000 0.515 811 G N 0.858 109.711 108.800 0.089 0.000 2.440 811 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 811 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 811 G C 1.547 176.512 174.900 0.108 0.000 1.154 811 G CA 1.303 46.260 45.100 -0.237 0.000 0.767 811 G HN 0.414 nan 8.290 nan 0.000 0.552 812 I N 0.870 121.673 120.570 0.388 0.000 2.226 812 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 812 I C 2.955 179.239 176.117 0.279 0.000 1.100 812 I CA 0.694 62.191 61.300 0.330 0.000 1.374 812 I CB -1.197 36.888 38.000 0.142 0.000 1.057 812 I HN 0.041 nan 8.210 nan 0.000 0.413 813 V N 1.024 121.046 119.914 0.180 0.000 2.343 813 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 813 V C 2.574 178.625 176.094 -0.072 0.000 1.051 813 V CA 1.401 63.742 62.300 0.069 0.000 1.036 813 V CB -0.712 31.067 31.823 -0.074 0.000 0.654 813 V HN 0.324 nan 8.190 nan 0.000 0.451 814 L N -0.522 120.554 121.223 -0.245 0.000 2.042 814 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 814 L C 2.042 178.903 176.870 -0.014 0.000 1.076 814 L CA 2.162 56.873 54.840 -0.215 0.000 0.749 814 L CB -0.851 41.034 42.059 -0.290 0.000 0.893 814 L HN 0.521 nan 8.230 nan 0.000 0.432 815 W N 0.785 122.048 121.300 -0.062 0.000 2.358 815 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 815 W C 2.386 178.899 176.519 -0.010 0.000 1.208 815 W CA 2.033 59.390 57.345 0.020 0.000 1.274 815 W CB -0.026 29.517 29.460 0.138 0.000 1.138 815 W HN 0.241 nan 8.180 nan 0.000 0.515 816 E N -0.399 119.958 120.200 0.261 0.000 2.058 816 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 816 E C 2.056 178.609 176.600 -0.078 0.000 0.997 816 E CA 2.021 58.492 56.400 0.119 0.000 0.801 816 E CB -0.599 29.251 29.700 0.250 0.000 0.746 816 E HN 0.171 nan 8.360 nan 0.000 0.450 817 V N 1.185 121.046 119.914 -0.089 0.000 2.307 817 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 817 V C 2.213 178.123 176.094 -0.307 0.000 1.045 817 V CA 1.392 63.590 62.300 -0.171 0.000 1.024 817 V CB -0.300 31.439 31.823 -0.141 0.000 0.651 817 V HN 0.336 nan 8.190 nan 0.000 0.449 818 M N -0.291 119.150 119.600 -0.265 0.000 2.460 818 M HA -0.012 4.468 4.480 -0.001 0.000 0.263 818 M C 1.864 177.999 176.300 -0.275 0.000 1.071 818 M CA 1.151 56.293 55.300 -0.264 0.000 1.096 818 M CB -1.125 31.369 32.600 -0.177 0.000 1.408 818 M HN 0.301 nan 8.290 nan 0.000 0.463 819 S N -1.195 114.263 115.700 -0.403 0.000 2.597 819 S HA 0.120 4.590 4.470 -0.001 0.000 0.224 819 S C -0.284 174.293 174.600 -0.040 0.000 0.955 819 S CA -0.449 57.532 58.200 -0.365 0.000 0.933 819 S CB -0.413 62.223 63.200 -0.940 0.000 0.788 819 S HN 0.458 nan 8.310 nan 0.000 0.488 820 Y N 0.958 121.191 120.300 -0.111 0.000 3.305 820 Y HA -0.269 4.280 4.550 -0.001 0.000 0.212 820 Y C 1.267 177.165 175.900 -0.003 0.000 1.248 820 Y CA 0.632 58.720 58.100 -0.021 0.000 1.359 820 Y CB -2.014 36.435 38.460 -0.018 0.000 1.407 820 Y HN 0.460 nan 8.280 nan 0.000 0.572 821 G N -0.575 108.268 108.800 0.073 0.000 2.136 821 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.242 821 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.242 821 G C 0.095 175.074 174.900 0.131 0.000 0.989 821 G CA 0.041 45.212 45.100 0.117 0.000 0.682 821 G HN 0.550 nan 8.290 nan 0.000 0.522 822 E N -0.059 120.189 120.200 0.079 0.000 2.437 822 E HA 0.173 4.523 4.350 -0.001 0.000 0.263 822 E C 0.928 177.673 176.600 0.242 0.000 1.030 822 E CA -0.254 56.232 56.400 0.145 0.000 0.934 822 E CB 0.541 30.292 29.700 0.086 0.000 0.943 822 E HN 0.416 nan 8.360 nan 0.000 0.444 823 R N 3.723 124.359 120.500 0.227 0.000 2.401 823 R HA 0.104 4.444 4.340 -0.001 0.000 0.299 823 R C -2.316 173.944 176.300 -0.068 0.000 1.064 823 R CA -1.529 54.668 56.100 0.162 0.000 1.000 823 R CB 0.309 30.707 30.300 0.162 0.000 0.973 823 R HN 0.155 nan 8.270 nan 0.000 0.438 824 P HA -0.067 nan 4.420 nan 0.000 0.261 824 P C -1.055 175.776 177.300 -0.781 0.000 1.183 824 P CA 0.514 63.105 63.100 -0.849 0.000 0.761 824 P CB 0.067 31.221 31.700 -0.910 0.000 0.785 825 Y N 0.657 120.219 120.300 -1.230 0.000 4.604 825 Y HA -0.336 4.214 4.550 -0.000 0.000 0.230 825 Y C 1.237 176.965 175.900 -0.287 0.000 1.066 825 Y CA 0.935 58.526 58.100 -0.849 0.000 1.990 825 Y CB -2.898 35.279 38.460 -0.472 0.000 1.619 825 Y HN 0.460 nan 8.280 nan 0.000 0.649 826 W N -1.222 120.096 121.300 0.031 0.000 1.922 826 W HA -0.382 4.278 4.660 -0.001 0.000 0.275 826 W C 1.341 177.901 176.519 0.069 0.000 1.129 826 W CA 1.294 58.684 57.345 0.075 0.000 1.077 826 W CB -1.298 28.203 29.460 0.069 0.000 0.883 826 W HN 0.146 nan 8.180 nan 0.000 0.546 827 E N 1.044 121.444 120.200 0.334 0.000 2.496 827 E HA 0.247 4.596 4.350 -0.001 0.000 0.202 827 E C 0.633 177.320 176.600 0.145 0.000 1.021 827 E CA -0.020 56.492 56.400 0.187 0.000 1.015 827 E CB -0.348 29.440 29.700 0.148 0.000 1.102 827 E HN 0.199 nan 8.360 nan 0.000 0.452 828 M N 1.454 121.159 119.600 0.175 0.000 2.245 828 M HA -0.048 4.432 4.480 -0.001 0.000 0.335 828 M C 0.938 177.263 176.300 0.041 0.000 1.155 828 M CA 0.381 55.746 55.300 0.107 0.000 1.055 828 M CB 0.268 32.940 32.600 0.121 0.000 1.670 828 M HN -0.055 nan 8.290 nan 0.000 0.447 829 S N 2.260 117.969 115.700 0.015 0.000 2.560 829 S HA 0.067 4.537 4.470 -0.001 0.000 0.284 829 S C 0.846 175.422 174.600 -0.039 0.000 1.327 829 S CA -0.722 57.475 58.200 -0.005 0.000 1.055 829 S CB 0.596 63.791 63.200 -0.009 0.000 0.868 829 S HN 0.710 nan 8.310 nan 0.000 0.506 830 N N 2.365 121.042 118.700 -0.039 0.000 2.094 830 N HA -0.168 4.572 4.740 -0.001 0.000 0.191 830 N C 1.820 177.277 175.510 -0.089 0.000 1.023 830 N CA 1.864 54.873 53.050 -0.069 0.000 0.857 830 N CB -0.546 37.919 38.487 -0.037 0.000 1.013 830 N HN 0.783 nan 8.380 nan 0.000 0.426 831 Q N 0.099 119.862 119.800 -0.062 0.000 2.124 831 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 831 Q C 1.046 176.998 176.000 -0.079 0.000 0.977 831 Q CA 1.055 56.821 55.803 -0.063 0.000 0.850 831 Q CB 0.005 28.718 28.738 -0.042 0.000 0.901 831 Q HN 0.405 nan 8.270 nan 0.000 0.429 832 D N -0.206 120.147 120.400 -0.078 0.000 2.149 832 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 832 D C 2.027 178.245 176.300 -0.137 0.000 0.972 832 D CA 0.731 54.679 54.000 -0.087 0.000 0.835 832 D CB 0.083 40.847 40.800 -0.059 0.000 0.966 832 D HN 0.046 nan 8.370 nan 0.000 0.476 833 V N 1.631 121.424 119.914 -0.201 0.000 2.287 833 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 833 V C 2.557 178.445 176.094 -0.344 0.000 1.053 833 V CA 1.231 63.290 62.300 -0.403 0.000 1.027 833 V CB -0.381 31.096 31.823 -0.577 0.000 0.646 833 V HN 0.173 nan 8.190 nan 0.000 0.447 834 I N -0.385 120.043 120.570 -0.236 0.000 2.179 834 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 834 I C 2.596 178.634 176.117 -0.131 0.000 1.088 834 I CA 1.899 63.087 61.300 -0.186 0.000 1.357 834 I CB -0.407 37.511 38.000 -0.137 0.000 1.051 834 I HN 0.248 nan 8.210 nan 0.000 0.409 835 K N 1.084 121.425 120.400 -0.100 0.000 2.025 835 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 835 K C 2.218 178.803 176.600 -0.024 0.000 1.049 835 K CA 1.441 57.694 56.287 -0.057 0.000 0.933 835 K CB -0.110 32.360 32.500 -0.050 0.000 0.714 835 K HN 0.288 nan 8.250 nan 0.000 0.438 836 A N 0.524 123.317 122.820 -0.045 0.000 1.877 836 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 836 A C 2.239 179.902 177.584 0.131 0.000 1.186 836 A CA 1.654 53.704 52.037 0.021 0.000 0.620 836 A CB -0.730 18.233 19.000 -0.061 0.000 0.822 836 A HN 0.163 nan 8.150 nan 0.000 0.443 837 V N 0.643 120.568 119.914 0.019 0.000 2.343 837 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 837 V C 2.349 178.477 176.094 0.057 0.000 1.051 837 V CA 2.580 64.912 62.300 0.054 0.000 1.036 837 V CB -0.894 30.909 31.823 -0.034 0.000 0.654 837 V HN 0.777 nan 8.190 nan 0.000 0.451 838 D N 0.052 120.449 120.400 -0.006 0.000 2.149 838 D HA -0.216 4.424 4.640 -0.001 0.000 0.198 838 D C 2.068 178.391 176.300 0.038 0.000 0.990 838 D CA 1.420 55.415 54.000 -0.009 0.000 0.839 838 D CB -0.121 40.657 40.800 -0.038 0.000 0.948 838 D HN 0.548 nan 8.370 nan 0.000 0.460 839 E N -1.270 118.982 120.200 0.087 0.000 2.409 839 E HA 0.059 4.409 4.350 -0.001 0.000 0.198 839 E C 1.330 177.971 176.600 0.068 0.000 1.024 839 E CA 0.589 57.061 56.400 0.120 0.000 0.861 839 E CB 0.129 29.970 29.700 0.235 0.000 0.788 839 E HN 0.480 nan 8.360 nan 0.000 0.521 840 G N 0.127 108.969 108.800 0.070 0.000 2.192 840 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.193 840 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.193 840 G C -0.234 174.623 174.900 -0.073 0.000 0.999 840 G CA -0.455 44.638 45.100 -0.011 0.000 0.659 840 G HN 0.170 nan 8.290 nan 0.000 0.503 841 Y N 1.486 121.818 120.300 0.052 0.000 2.411 841 Y HA 0.650 5.200 4.550 -0.001 0.000 0.333 841 Y C 1.218 177.138 175.900 0.033 0.000 1.186 841 Y CA 0.064 58.197 58.100 0.055 0.000 1.381 841 Y CB 0.608 39.100 38.460 0.053 0.000 1.273 841 Y HN 0.058 nan 8.280 nan 0.000 0.546 842 R N 2.161 122.759 120.500 0.163 0.000 2.808 842 R HA 0.427 4.767 4.340 -0.001 0.000 0.272 842 R C -1.179 175.086 176.300 -0.059 0.000 0.995 842 R CA -1.300 54.781 56.100 -0.031 0.000 0.917 842 R CB 1.523 31.874 30.300 0.085 0.000 1.217 842 R HN 0.676 nan 8.270 nan 0.000 0.471 843 L N 4.069 125.008 121.223 -0.473 0.000 2.514 843 L HA 0.099 4.439 4.340 -0.001 0.000 0.280 843 L C -1.580 175.399 176.870 0.182 0.000 1.223 843 L CA -0.916 53.614 54.840 -0.517 0.000 0.864 843 L CB 0.116 41.283 42.059 -1.485 0.000 1.118 843 L HN 0.237 nan 8.230 nan 0.000 0.494 844 P HA 0.232 nan 4.420 nan 0.000 0.276 844 P C -2.684 174.791 177.300 0.291 0.000 1.261 844 P CA -1.982 61.319 63.100 0.335 0.000 0.800 844 P CB 0.052 31.931 31.700 0.297 0.000 1.066 845 P HA 0.216 nan 4.420 nan 0.000 0.267 845 P C -2.347 174.917 177.300 -0.059 0.000 1.205 845 P CA -1.107 61.702 63.100 -0.486 0.000 0.765 845 P CB -1.215 30.015 31.700 -0.783 0.000 0.828 846 P HA 0.084 nan 4.420 nan 0.000 0.269 846 P C 0.433 177.696 177.300 -0.063 0.000 1.217 846 P CA -0.030 62.998 63.100 -0.120 0.000 0.783 846 P CB 0.301 31.834 31.700 -0.279 0.000 0.898 847 M N 2.661 122.241 119.600 -0.035 0.000 2.260 847 M HA -0.076 4.403 4.480 -0.001 0.000 0.348 847 M C -0.052 176.243 176.300 -0.009 0.000 1.342 847 M CA 1.011 56.301 55.300 -0.017 0.000 1.040 847 M CB -0.342 32.252 32.600 -0.009 0.000 1.810 847 M HN 0.421 nan 8.290 nan 0.000 0.453 848 D N 1.878 122.272 120.400 -0.011 0.000 2.837 848 D HA -0.190 4.450 4.640 -0.001 0.000 0.230 848 D C -0.348 175.955 176.300 0.004 0.000 1.152 848 D CA 0.539 54.540 54.000 0.000 0.000 0.736 848 D CB -1.880 38.928 40.800 0.012 0.000 1.084 848 D HN 0.692 nan 8.370 nan 0.000 0.429 849 C N 1.327 120.619 119.300 -0.013 0.000 2.576 849 C HA 0.309 4.769 4.460 -0.001 0.000 0.401 849 C C -1.855 173.144 174.990 0.015 0.000 1.314 849 C CA -1.467 57.549 59.018 -0.003 0.000 1.855 849 C CB -0.088 27.643 27.740 -0.015 0.000 2.537 849 C HN 0.049 nan 8.230 nan 0.000 0.578 850 P HA 0.059 nan 4.420 nan 0.000 0.264 850 P C 0.334 177.668 177.300 0.058 0.000 1.183 850 P CA 0.679 63.799 63.100 0.033 0.000 0.763 850 P CB 0.501 32.217 31.700 0.027 0.000 0.807 851 A N 4.749 127.603 122.820 0.056 0.000 1.917 851 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 851 A C 2.169 179.798 177.584 0.075 0.000 1.182 851 A CA 2.383 54.469 52.037 0.083 0.000 0.633 851 A CB -1.632 17.402 19.000 0.058 0.000 0.819 851 A HN 0.556 nan 8.150 nan 0.000 0.448 852 A N -0.548 122.296 122.820 0.040 0.000 1.940 852 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 852 A C 2.174 179.761 177.584 0.004 0.000 1.176 852 A CA 1.650 53.696 52.037 0.015 0.000 0.631 852 A CB -0.541 18.464 19.000 0.009 0.000 0.814 852 A HN 0.504 nan 8.150 nan 0.000 0.446 853 L N -2.752 118.486 121.223 0.025 0.000 2.131 853 L HA -0.087 4.253 4.340 -0.001 0.000 0.206 853 L C 2.546 179.423 176.870 0.011 0.000 1.087 853 L CA 1.165 56.009 54.840 0.008 0.000 0.767 853 L CB -0.529 41.540 42.059 0.016 0.000 0.917 853 L HN 0.512 nan 8.230 nan 0.000 0.441 854 Y N 1.075 121.339 120.300 -0.059 0.000 2.200 854 Y HA -0.294 4.255 4.550 -0.001 0.000 0.290 854 Y C 2.746 178.581 175.900 -0.108 0.000 1.137 854 Y CA 1.757 59.820 58.100 -0.062 0.000 1.163 854 Y CB -0.184 38.279 38.460 0.006 0.000 0.988 854 Y HN 0.142 nan 8.280 nan 0.000 0.518 855 Q N 0.119 119.854 119.800 -0.109 0.000 2.135 855 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 855 Q C 2.152 177.992 176.000 -0.267 0.000 0.981 855 Q CA 1.849 57.535 55.803 -0.193 0.000 0.856 855 Q CB -0.758 27.935 28.738 -0.075 0.000 0.902 855 Q HN 0.527 nan 8.270 nan 0.000 0.425 856 L N -0.427 120.665 121.223 -0.218 0.000 2.046 856 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 856 L C 2.012 178.626 176.870 -0.427 0.000 1.077 856 L CA 1.838 56.538 54.840 -0.233 0.000 0.747 856 L CB -0.504 41.479 42.059 -0.128 0.000 0.896 856 L HN 0.363 nan 8.230 nan 0.000 0.432 857 M N -1.270 117.966 119.600 -0.607 0.000 2.065 857 M HA -0.272 4.208 4.480 -0.001 0.000 0.259 857 M C 2.198 177.637 176.300 -1.435 0.000 1.069 857 M CA 1.994 56.554 55.300 -1.233 0.000 1.110 857 M CB -0.580 31.240 32.600 -1.299 0.000 1.328 857 M HN 0.258 nan 8.290 nan 0.000 0.405 858 L N -0.227 120.446 121.223 -0.916 0.000 2.079 858 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 858 L C 1.973 178.652 176.870 -0.319 0.000 1.081 858 L CA 0.996 55.547 54.840 -0.480 0.000 0.752 858 L CB -0.980 40.851 42.059 -0.379 0.000 0.896 858 L HN 0.319 nan 8.230 nan 0.000 0.433 859 D N -0.369 119.832 120.400 -0.333 0.000 2.117 859 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 859 D C 2.256 178.427 176.300 -0.215 0.000 0.982 859 D CA 1.249 55.122 54.000 -0.212 0.000 0.828 859 D CB -0.356 40.335 40.800 -0.181 0.000 0.967 859 D HN 0.358 nan 8.370 nan 0.000 0.464 860 C N 0.273 119.353 119.300 -0.367 0.000 2.419 860 C HA -0.113 4.347 4.460 -0.001 0.000 0.281 860 C C 1.617 176.484 174.990 -0.205 0.000 1.336 860 C CA -0.080 58.749 59.018 -0.315 0.000 1.770 860 C CB -0.951 26.532 27.740 -0.429 0.000 1.929 860 C HN 0.437 nan 8.230 nan 0.000 0.509 861 W N 0.649 121.708 121.300 -0.401 0.000 3.305 861 W HA 0.286 4.946 4.660 -0.000 0.000 0.392 861 W C 0.552 177.023 176.519 -0.080 0.000 1.121 861 W CA -0.578 56.364 57.345 -0.673 0.000 1.909 861 W CB -1.126 27.785 29.460 -0.914 0.000 1.065 861 W HN 0.373 nan 8.180 nan 0.000 0.714 862 Q N 1.175 121.090 119.800 0.192 0.000 2.330 862 Q HA -0.070 4.270 4.340 -0.001 0.000 0.279 862 Q C 1.709 177.886 176.000 0.296 0.000 1.024 862 Q CA 0.442 56.357 55.803 0.187 0.000 0.900 862 Q CB 1.309 30.102 28.738 0.090 0.000 1.221 862 Q HN 0.249 nan 8.270 nan 0.000 0.396 863 K N 2.132 122.666 120.400 0.224 0.000 2.063 863 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 863 K C 0.210 176.879 176.600 0.115 0.000 1.048 863 K CA 1.142 57.536 56.287 0.177 0.000 0.928 863 K CB 0.219 32.781 32.500 0.105 0.000 0.713 863 K HN 0.526 nan 8.250 nan 0.000 0.442 864 D N 0.853 121.307 120.400 0.090 0.000 2.336 864 D HA -0.019 4.621 4.640 -0.001 0.000 0.249 864 D C 1.007 177.350 176.300 0.072 0.000 1.213 864 D CA -0.160 53.877 54.000 0.062 0.000 0.870 864 D CB 0.885 41.710 40.800 0.043 0.000 1.076 864 D HN 0.293 nan 8.370 nan 0.000 0.483 865 R N 3.201 123.740 120.500 0.064 0.000 2.152 865 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 865 R C 0.913 177.237 176.300 0.039 0.000 1.117 865 R CA 1.247 57.386 56.100 0.065 0.000 0.981 865 R CB -0.491 29.833 30.300 0.041 0.000 0.870 865 R HN 0.355 nan 8.270 nan 0.000 0.451 866 N N 0.549 119.266 118.700 0.028 0.000 2.381 866 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 866 N C 0.735 176.249 175.510 0.008 0.000 1.025 866 N CA 0.805 53.864 53.050 0.015 0.000 0.888 866 N CB -0.045 38.451 38.487 0.014 0.000 0.965 866 N HN 0.322 nan 8.380 nan 0.000 0.438 867 N N 0.646 119.355 118.700 0.015 0.000 2.398 867 N HA 0.040 4.780 4.740 -0.001 0.000 0.188 867 N C -0.190 175.315 175.510 -0.008 0.000 1.122 867 N CA 0.282 53.335 53.050 0.005 0.000 0.866 867 N CB 0.343 38.839 38.487 0.014 0.000 0.970 867 N HN 0.240 nan 8.380 nan 0.000 0.462 868 R N 1.472 121.970 120.500 -0.004 0.000 2.539 868 R HA 0.235 4.575 4.340 -0.001 0.000 0.275 868 R C -2.080 174.172 176.300 -0.080 0.000 1.077 868 R CA -1.248 54.830 56.100 -0.036 0.000 1.097 868 R CB 0.058 30.353 30.300 -0.007 0.000 1.018 868 R HN 0.058 nan 8.270 nan 0.000 0.483 869 P HA 0.036 nan 4.420 nan 0.000 0.272 869 P C -0.899 176.282 177.300 -0.198 0.000 1.223 869 P CA -0.143 62.875 63.100 -0.137 0.000 0.784 869 P CB 0.631 32.242 31.700 -0.148 0.000 0.923 870 K N 1.331 121.640 120.400 -0.153 0.000 2.168 870 K HA 0.173 4.493 4.320 -0.001 0.000 0.258 870 K C 1.280 177.761 176.600 -0.198 0.000 1.010 870 K CA -0.391 55.797 56.287 -0.166 0.000 0.929 870 K CB -0.196 32.272 32.500 -0.053 0.000 0.998 870 K HN 0.320 nan 8.250 nan 0.000 0.479 871 F N 1.012 120.911 119.950 -0.086 0.000 2.161 871 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 871 F C 2.410 178.141 175.800 -0.116 0.000 1.089 871 F CA 1.532 59.447 58.000 -0.143 0.000 1.282 871 F CB -0.215 38.703 39.000 -0.136 0.000 1.010 871 F HN 0.730 nan 8.300 nan 0.000 0.485 872 E N 0.043 120.302 120.200 0.099 0.000 2.118 872 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 872 E C 2.062 178.668 176.600 0.009 0.000 0.992 872 E CA 1.523 57.952 56.400 0.049 0.000 0.804 872 E CB -0.092 29.633 29.700 0.042 0.000 0.741 872 E HN 0.533 nan 8.360 nan 0.000 0.458 873 Q N -0.001 119.787 119.800 -0.020 0.000 2.123 873 Q HA -0.106 4.233 4.340 -0.001 0.000 0.199 873 Q C 2.337 178.306 176.000 -0.051 0.000 0.966 873 Q CA 1.242 57.022 55.803 -0.038 0.000 0.845 873 Q CB -0.002 28.702 28.738 -0.055 0.000 0.907 873 Q HN 0.412 nan 8.270 nan 0.000 0.439 874 I N 0.066 120.587 120.570 -0.081 0.000 2.179 874 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 874 I C 2.201 178.287 176.117 -0.051 0.000 1.088 874 I CA 0.916 62.156 61.300 -0.099 0.000 1.357 874 I CB -0.371 37.498 38.000 -0.219 0.000 1.051 874 I HN 0.044 nan 8.210 nan 0.000 0.409 875 V N 0.347 120.244 119.914 -0.028 0.000 2.287 875 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 875 V C 2.548 178.642 176.094 -0.001 0.000 1.053 875 V CA 2.326 64.623 62.300 -0.004 0.000 1.027 875 V CB -0.723 31.108 31.823 0.013 0.000 0.646 875 V HN 0.388 nan 8.190 nan 0.000 0.447 876 S N -0.266 115.431 115.700 -0.004 0.000 2.368 876 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 876 S C 1.873 176.469 174.600 -0.007 0.000 1.030 876 S CA 1.653 59.851 58.200 -0.004 0.000 0.999 876 S CB -0.368 62.829 63.200 -0.005 0.000 0.844 876 S HN 0.503 nan 8.310 nan 0.000 0.459 877 I N 1.360 121.922 120.570 -0.013 0.000 2.163 877 I HA -0.207 3.963 4.170 -0.001 0.000 0.243 877 I C 2.060 178.176 176.117 -0.002 0.000 1.085 877 I CA 1.191 62.483 61.300 -0.013 0.000 1.347 877 I CB -0.359 37.627 38.000 -0.025 0.000 1.044 877 I HN 0.229 nan 8.210 nan 0.000 0.408 878 L N -0.047 121.180 121.223 0.006 0.000 2.056 878 L HA -0.219 4.121 4.340 -0.001 0.000 0.207 878 L C 2.134 179.011 176.870 0.012 0.000 1.078 878 L CA 1.128 55.978 54.840 0.017 0.000 0.749 878 L CB -0.702 41.379 42.059 0.036 0.000 0.901 878 L HN 0.242 nan 8.230 nan 0.000 0.433 879 D N 0.314 120.719 120.400 0.008 0.000 2.144 879 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 879 D C 2.198 178.500 176.300 0.003 0.000 0.984 879 D CA 1.125 55.128 54.000 0.005 0.000 0.834 879 D CB -0.016 40.786 40.800 0.004 0.000 0.955 879 D HN 0.253 nan 8.370 nan 0.000 0.465 880 K N 0.115 120.517 120.400 0.002 0.000 2.097 880 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 880 K C 2.291 178.893 176.600 0.003 0.000 1.049 880 K CA 0.557 56.845 56.287 0.001 0.000 0.933 880 K CB -0.109 32.390 32.500 -0.001 0.000 0.717 880 K HN 0.181 nan 8.250 nan 0.000 0.442 881 L N 0.651 121.876 121.223 0.004 0.000 2.093 881 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 881 L C 2.309 179.183 176.870 0.007 0.000 1.085 881 L CA 0.950 55.794 54.840 0.007 0.000 0.755 881 L CB -0.359 41.706 42.059 0.008 0.000 0.904 881 L HN 0.156 nan 8.230 nan 0.000 0.435 882 I N -0.318 120.256 120.570 0.007 0.000 2.226 882 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 882 I C 2.827 178.947 176.117 0.005 0.000 1.100 882 I CA 1.185 62.489 61.300 0.006 0.000 1.374 882 I CB -0.274 37.729 38.000 0.005 0.000 1.057 882 I HN 0.235 nan 8.210 nan 0.000 0.413 883 R N 1.099 121.601 120.500 0.004 0.000 2.115 883 R HA -0.143 4.196 4.340 -0.001 0.000 0.230 883 R C 0.741 177.043 176.300 0.004 0.000 1.111 883 R CA 1.366 57.468 56.100 0.003 0.000 0.976 883 R CB 0.033 30.334 30.300 0.002 0.000 0.870 883 R HN 0.212 nan 8.270 nan 0.000 0.445 884 N N 0.088 118.791 118.700 0.005 0.000 2.813 884 N HA 0.183 4.923 4.740 -0.001 0.000 0.282 884 N C -2.186 173.328 175.510 0.007 0.000 1.748 884 N CA -2.075 50.978 53.050 0.005 0.000 0.860 884 N CB 1.608 40.098 38.487 0.004 0.000 1.204 884 N HN -0.028 nan 8.380 nan 0.000 0.490 885 P HA -0.035 nan 4.420 nan 0.000 0.220 885 P C 1.398 178.705 177.300 0.012 0.000 1.148 885 P CA 0.829 63.936 63.100 0.011 0.000 0.803 885 P CB 0.091 31.798 31.700 0.012 0.000 0.782 886 G N 1.040 109.846 108.800 0.010 0.000 2.462 886 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 886 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 886 G C 1.770 176.676 174.900 0.010 0.000 1.121 886 G CA 1.301 46.407 45.100 0.010 0.000 0.758 886 G HN 0.452 nan 8.290 nan 0.000 0.559 887 S N 0.640 116.346 115.700 0.010 0.000 2.400 887 S HA -0.037 4.433 4.470 -0.001 0.000 0.232 887 S C 2.192 176.799 174.600 0.013 0.000 1.025 887 S CA 1.055 59.261 58.200 0.010 0.000 0.993 887 S CB -0.375 62.830 63.200 0.008 0.000 0.808 887 S HN 0.309 nan 8.310 nan 0.000 0.478 888 L N 0.638 121.870 121.223 0.014 0.000 2.465 888 L HA 0.083 4.423 4.340 -0.001 0.000 0.224 888 L C 2.398 179.279 176.870 0.018 0.000 1.145 888 L CA 0.812 55.662 54.840 0.017 0.000 0.834 888 L CB -0.392 41.678 42.059 0.018 0.000 0.944 888 L HN 0.306 nan 8.230 nan 0.000 0.451 889 K N 0.380 120.790 120.400 0.016 0.000 2.365 889 K HA 0.065 4.385 4.320 -0.001 0.000 0.199 889 K C 0.626 177.235 176.600 0.014 0.000 1.045 889 K CA 0.454 56.750 56.287 0.015 0.000 0.962 889 K CB 0.104 32.612 32.500 0.013 0.000 0.759 889 K HN 0.267 nan 8.250 nan 0.000 0.469 890 I N 3.267 123.846 120.570 0.015 0.000 2.421 890 I HA -0.005 4.164 4.170 -0.001 0.000 0.291 890 I C -0.045 176.084 176.117 0.020 0.000 1.089 890 I CA -0.214 61.096 61.300 0.016 0.000 1.354 890 I CB 0.219 38.230 38.000 0.017 0.000 1.413 890 I HN -0.054 nan 8.210 nan 0.000 0.513 891 I N 5.673 126.253 120.570 0.016 0.000 2.566 891 I HA 0.265 4.435 4.170 -0.001 0.000 0.303 891 I C 1.018 177.143 176.117 0.014 0.000 0.983 891 I CA -0.343 60.965 61.300 0.014 0.000 1.235 891 I CB 1.170 39.174 38.000 0.006 0.000 1.386 891 I HN 0.464 nan 8.210 nan 0.000 0.494 898 P HA 0.164 nan 4.420 nan 0.000 0.236 898 P C -0.464 176.868 177.300 0.054 0.000 1.177 898 P CA 0.659 63.792 63.100 0.055 0.000 0.773 898 P CB 0.452 32.193 31.700 0.069 0.000 0.878 899 S N -1.608 114.136 115.700 0.074 0.000 2.607 899 S HA 0.343 4.813 4.470 -0.001 0.000 0.273 899 S C 0.590 175.229 174.600 0.065 0.000 1.148 899 S CA -0.848 57.385 58.200 0.056 0.000 0.833 899 S CB 1.230 64.474 63.200 0.073 0.000 1.130 899 S HN -0.263 nan 8.310 nan 0.000 0.470 900 N N 0.590 119.307 118.700 0.027 0.000 2.084 900 N HA 0.049 4.788 4.740 -0.001 0.000 0.190 900 N C 0.441 176.072 175.510 0.202 0.000 1.030 900 N CA 1.103 54.175 53.050 0.036 0.000 0.849 900 N CB -0.737 37.695 38.487 -0.092 0.000 1.012 900 N HN 0.581 nan 8.380 nan 0.000 0.423 901 L N 1.240 122.598 121.223 0.225 0.000 2.418 901 L HA 0.302 4.642 4.340 -0.001 0.000 0.265 901 L C 0.142 177.232 176.870 0.366 0.000 1.143 901 L CA -0.366 54.649 54.840 0.292 0.000 0.809 901 L CB 0.869 43.090 42.059 0.270 0.000 1.124 901 L HN -0.043 nan 8.230 nan 0.000 0.456 902 L N 2.974 124.400 121.223 0.338 0.000 2.322 902 L HA 0.363 4.702 4.340 -0.001 0.000 0.281 902 L C -0.455 176.498 176.870 0.138 0.000 1.014 902 L CA -0.867 54.133 54.840 0.266 0.000 0.815 902 L CB 1.971 44.171 42.059 0.235 0.000 1.247 902 L HN 0.366 nan 8.230 nan 0.000 0.421 903 L N 3.278 124.456 121.223 -0.074 0.000 2.385 903 L HA 0.193 4.533 4.340 -0.001 0.000 0.281 903 L C -0.123 176.665 176.870 -0.136 0.000 1.106 903 L CA 0.212 54.810 54.840 -0.403 0.000 0.856 903 L CB 0.343 42.051 42.059 -0.585 0.000 1.186 903 L HN 0.418 nan 8.230 nan 0.000 0.453 904 D N 3.472 123.821 120.400 -0.085 0.000 2.365 904 D HA 0.078 4.717 4.640 -0.001 0.000 0.237 904 D C 0.701 176.981 176.300 -0.032 0.000 1.190 904 D CA -0.055 53.938 54.000 -0.010 0.000 0.867 904 D CB 1.028 41.848 40.800 0.033 0.000 1.050 904 D HN 0.533 nan 8.370 nan 0.000 0.491 905 Q N 1.735 121.522 119.800 -0.023 0.000 2.291 905 Q HA -0.050 4.290 4.340 -0.001 0.000 0.205 905 Q C 1.021 177.015 176.000 -0.010 0.000 0.970 905 Q CA 0.289 56.077 55.803 -0.024 0.000 0.876 905 Q CB -0.480 28.250 28.738 -0.014 0.000 0.935 905 Q HN 0.632 nan 8.270 nan 0.000 0.455 906 S N 0.000 115.699 115.700 -0.001 0.000 2.498 906 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 906 S CA 0.000 58.202 58.200 0.003 0.000 1.107 906 S CB 0.000 63.201 63.200 0.002 0.000 0.593 906 S HN 0.000 nan 8.310 nan 0.000 0.517