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 2ftk_1_D DATA FIRST_RESID 611 DATA SEQUENCE NISDTALTNE LIHLLGHSRH DWMNKLQLIK GNLSLQKYDR VFEMIEEMVI DATA SEQUENCE DAKHESKLSN LKTPHLAFDF LTFNWKTHYM TLEYEVLGEI KDLSAYDQKL DATA SEQUENCE AKLMRKLFHL FDQAVSRESE NHLTVSLQTD HPDRQLILYL DFHGAFADPS DATA SEQUENCE AFDDIRQNGY EDVDIMRFEI TSHECLIEIG LD 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 611 N HA 0.000 nan 4.740 nan 0.000 0.220 611 N C 0.000 175.516 175.510 0.011 0.000 1.280 611 N CA 0.000 53.056 53.050 0.010 0.000 0.885 611 N CB 0.000 38.494 38.487 0.011 0.000 1.341 612 I N -0.520 120.056 120.570 0.010 0.000 2.576 612 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 612 I C 0.210 176.333 176.117 0.011 0.000 1.126 612 I CA 0.127 61.433 61.300 0.010 0.000 1.362 612 I CB 0.207 38.212 38.000 0.008 0.000 1.419 612 I HN 0.104 nan 8.210 nan 0.000 0.533 613 S N 4.068 119.776 115.700 0.013 0.000 2.655 613 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 613 S C -0.113 174.495 174.600 0.014 0.000 1.240 613 S CA -0.610 57.598 58.200 0.014 0.000 0.986 613 S CB 0.581 63.792 63.200 0.018 0.000 0.985 613 S HN 0.677 nan 8.310 nan 0.000 0.562 614 D N 1.221 121.630 120.400 0.014 0.000 2.443 614 D HA 0.126 4.765 4.640 -0.000 0.000 0.239 614 D C 0.950 177.259 176.300 0.014 0.000 1.136 614 D CA 0.525 54.533 54.000 0.013 0.000 0.879 614 D CB 0.432 41.239 40.800 0.012 0.000 1.195 614 D HN 0.386 nan 8.370 nan 0.000 0.443 615 T N 1.270 115.831 114.554 0.012 0.000 2.881 615 T HA -0.158 4.191 4.350 -0.000 0.000 0.270 615 T C 1.804 176.512 174.700 0.013 0.000 1.068 615 T CA 1.152 63.259 62.100 0.011 0.000 1.131 615 T CB -0.036 68.837 68.868 0.008 0.000 0.871 615 T HN 0.488 nan 8.240 nan 0.000 0.479 616 A N 1.341 124.169 122.820 0.013 0.000 1.855 616 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 616 A C 2.252 179.851 177.584 0.024 0.000 1.191 616 A CA 1.075 53.121 52.037 0.015 0.000 0.613 616 A CB -0.868 18.140 19.000 0.013 0.000 0.829 616 A HN 0.485 nan 8.150 nan 0.000 0.442 617 L N -0.453 120.786 121.223 0.026 0.000 1.994 617 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 617 L C 2.552 179.450 176.870 0.046 0.000 1.071 617 L CA 2.372 57.235 54.840 0.037 0.000 0.745 617 L CB -0.761 41.315 42.059 0.030 0.000 0.892 617 L HN 0.416 nan 8.230 nan 0.000 0.431 618 T N 0.434 115.009 114.554 0.035 0.000 2.721 618 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 618 T C 1.635 176.357 174.700 0.036 0.000 1.038 618 T CA 1.875 63.995 62.100 0.033 0.000 1.145 618 T CB -0.380 68.501 68.868 0.022 0.000 0.858 618 T HN 0.440 nan 8.240 nan 0.000 0.459 619 N N 0.252 118.972 118.700 0.032 0.000 2.416 619 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 619 N C 1.922 177.466 175.510 0.056 0.000 1.036 619 N CA 0.456 53.524 53.050 0.030 0.000 0.901 619 N CB 0.015 38.508 38.487 0.010 0.000 0.976 619 N HN 0.414 nan 8.380 nan 0.000 0.444 620 E N 1.066 121.312 120.200 0.078 0.000 2.051 620 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 620 E C 1.961 178.662 176.600 0.167 0.000 0.979 620 E CA 0.302 56.787 56.400 0.141 0.000 0.803 620 E CB -0.057 29.730 29.700 0.145 0.000 0.761 620 E HN 0.167 nan 8.360 nan 0.000 0.451 621 L N 1.172 122.469 121.223 0.123 0.000 2.079 621 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 621 L C 2.102 179.002 176.870 0.049 0.000 1.081 621 L CA 1.465 56.368 54.840 0.106 0.000 0.752 621 L CB -0.431 41.681 42.059 0.088 0.000 0.896 621 L HN 0.062 nan 8.230 nan 0.000 0.433 622 I N -0.888 119.706 120.570 0.040 0.000 2.315 622 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 622 I C 2.524 178.618 176.117 -0.038 0.000 1.117 622 I CA 1.394 62.696 61.300 0.003 0.000 1.404 622 I CB -0.546 37.462 38.000 0.013 0.000 1.071 622 I HN 0.460 nan 8.210 nan 0.000 0.419 623 H N 1.490 120.486 119.070 -0.123 0.000 2.353 623 H HA -0.114 4.441 4.556 -0.000 0.000 0.300 623 H C 2.083 177.146 175.328 -0.442 0.000 1.090 623 H CA 1.755 57.659 56.048 -0.240 0.000 1.327 623 H CB -0.152 29.524 29.762 -0.143 0.000 1.383 623 H HN 0.168 nan 8.280 nan 0.000 0.508 624 L N -0.224 120.785 121.223 -0.357 0.000 1.976 624 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 624 L C 2.652 179.199 176.870 -0.538 0.000 1.071 624 L CA 1.285 55.852 54.840 -0.454 0.000 0.746 624 L CB -0.656 41.410 42.059 0.012 0.000 0.890 624 L HN 0.290 nan 8.230 nan 0.000 0.432 625 L N -0.046 121.035 121.223 -0.238 0.000 2.129 625 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 625 L C 2.642 179.372 176.870 -0.232 0.000 1.087 625 L CA 1.301 56.045 54.840 -0.160 0.000 0.757 625 L CB -1.218 40.806 42.059 -0.057 0.000 0.896 625 L HN 0.409 nan 8.230 nan 0.000 0.434 626 G N -1.067 107.541 108.800 -0.321 0.000 2.446 626 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 626 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 626 G C 1.217 175.933 174.900 -0.308 0.000 1.168 626 G CA 1.006 45.934 45.100 -0.287 0.000 0.771 626 G HN 0.476 nan 8.290 nan 0.000 0.551 627 H N -0.442 118.231 119.070 -0.661 0.000 2.299 627 H HA -0.039 4.517 4.556 -0.000 0.000 0.302 627 H C 3.008 177.948 175.328 -0.646 0.000 1.078 627 H CA 1.017 56.503 56.048 -0.937 0.000 1.323 627 H CB -0.021 28.499 29.762 -2.071 0.000 1.381 627 H HN 0.437 nan 8.280 nan 0.000 0.498 628 S N 0.606 115.990 115.700 -0.527 0.000 2.372 628 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 628 S C 2.201 176.946 174.600 0.241 0.000 1.044 628 S CA 1.780 60.024 58.200 0.072 0.000 1.050 628 S CB -0.197 63.130 63.200 0.211 0.000 0.901 628 S HN 0.327 nan 8.310 nan 0.000 0.447 629 R N -0.198 120.378 120.500 0.127 0.000 2.080 629 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 629 R C 2.544 178.950 176.300 0.177 0.000 1.137 629 R CA 1.963 58.163 56.100 0.165 0.000 0.943 629 R CB -0.730 29.599 30.300 0.049 0.000 0.846 629 R HN 0.636 nan 8.270 nan 0.000 0.431 630 H N 0.665 119.742 119.070 0.013 0.000 2.353 630 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 630 H C 1.214 176.558 175.328 0.028 0.000 1.103 630 H CA 2.131 58.185 56.048 0.011 0.000 1.293 630 H CB -0.131 29.618 29.762 -0.022 0.000 1.372 630 H HN 0.294 nan 8.280 nan 0.000 0.501 631 D N -0.111 120.444 120.400 0.258 0.000 2.088 631 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 631 D C 2.294 178.604 176.300 0.016 0.000 0.992 631 D CA 1.246 55.315 54.000 0.116 0.000 0.831 631 D CB -0.986 39.822 40.800 0.013 0.000 0.973 631 D HN 0.445 nan 8.370 nan 0.000 0.447 632 W N 0.247 121.594 121.300 0.077 0.000 2.331 632 W HA -0.157 4.503 4.660 -0.000 0.000 0.291 632 W C 2.389 178.908 176.519 -0.000 0.000 1.214 632 W CA 0.302 57.668 57.345 0.036 0.000 1.228 632 W CB -0.374 29.103 29.460 0.028 0.000 1.135 632 W HN -0.014 nan 8.180 nan 0.000 0.537 633 M N 0.242 119.948 119.600 0.176 0.000 2.296 633 M HA -0.173 4.306 4.480 -0.000 0.000 0.265 633 M C 1.607 177.911 176.300 0.007 0.000 1.064 633 M CA 1.480 56.809 55.300 0.049 0.000 1.109 633 M CB -0.699 31.864 32.600 -0.062 0.000 1.396 633 M HN -0.048 nan 8.290 nan 0.000 0.430 634 N N -0.246 118.457 118.700 0.005 0.000 2.207 634 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 634 N C 1.544 177.056 175.510 0.004 0.000 1.020 634 N CA 1.009 54.057 53.050 -0.004 0.000 0.858 634 N CB -0.173 38.329 38.487 0.025 0.000 0.991 634 N HN 0.405 nan 8.380 nan 0.000 0.427 635 K N 1.047 121.452 120.400 0.008 0.000 2.063 635 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 635 K C 2.111 178.749 176.600 0.062 0.000 1.048 635 K CA 0.785 57.079 56.287 0.011 0.000 0.928 635 K CB -0.175 32.322 32.500 -0.005 0.000 0.713 635 K HN 0.149 nan 8.250 nan 0.000 0.442 636 L N 0.733 122.016 121.223 0.099 0.000 2.141 636 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 636 L C 2.705 179.590 176.870 0.026 0.000 1.094 636 L CA 0.902 55.785 54.840 0.072 0.000 0.763 636 L CB -0.310 41.794 42.059 0.075 0.000 0.908 636 L HN 0.208 nan 8.230 nan 0.000 0.437 637 Q N 0.401 120.208 119.800 0.012 0.000 2.096 637 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 637 Q C 2.073 178.066 176.000 -0.011 0.000 0.982 637 Q CA 1.874 57.673 55.803 -0.007 0.000 0.850 637 Q CB -0.266 28.462 28.738 -0.017 0.000 0.901 637 Q HN 0.248 nan 8.270 nan 0.000 0.422 638 L N -0.174 121.044 121.223 -0.009 0.000 1.994 638 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 638 L C 2.235 179.095 176.870 -0.018 0.000 1.071 638 L CA 1.633 56.462 54.840 -0.018 0.000 0.745 638 L CB -0.773 41.273 42.059 -0.020 0.000 0.892 638 L HN 0.352 nan 8.230 nan 0.000 0.431 639 I N -0.996 119.570 120.570 -0.006 0.000 2.099 639 I HA -0.369 3.801 4.170 -0.000 0.000 0.239 639 I C 2.581 178.685 176.117 -0.022 0.000 1.066 639 I CA 1.410 62.702 61.300 -0.014 0.000 1.324 639 I CB -0.400 37.601 38.000 0.002 0.000 1.037 639 I HN 0.253 nan 8.210 nan 0.000 0.401 640 K N 0.778 121.170 120.400 -0.012 0.000 2.020 640 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 640 K C 2.110 178.696 176.600 -0.024 0.000 1.050 640 K CA 1.825 58.104 56.287 -0.014 0.000 0.929 640 K CB -0.560 31.934 32.500 -0.010 0.000 0.714 640 K HN 0.465 nan 8.250 nan 0.000 0.443 641 G N 0.968 109.752 108.800 -0.026 0.000 2.491 641 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.218 641 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.218 641 G C 1.158 176.029 174.900 -0.049 0.000 1.180 641 G CA 1.487 46.567 45.100 -0.034 0.000 0.774 641 G HN 0.348 nan 8.290 nan 0.000 0.562 642 N N -0.034 118.633 118.700 -0.055 0.000 2.331 642 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 642 N C 1.796 177.239 175.510 -0.111 0.000 1.019 642 N CA 0.355 53.356 53.050 -0.080 0.000 0.881 642 N CB -0.201 38.245 38.487 -0.068 0.000 0.972 642 N HN 0.253 nan 8.380 nan 0.000 0.435 643 L N -0.032 121.148 121.223 -0.071 0.000 2.141 643 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 643 L C 2.111 178.948 176.870 -0.055 0.000 1.094 643 L CA 1.380 56.193 54.840 -0.044 0.000 0.763 643 L CB -0.916 41.144 42.059 0.002 0.000 0.908 643 L HN 0.082 nan 8.230 nan 0.000 0.437 644 S N -1.156 114.511 115.700 -0.055 0.000 2.395 644 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 644 S C 1.810 176.359 174.600 -0.084 0.000 1.027 644 S CA 0.602 58.775 58.200 -0.046 0.000 0.965 644 S CB -0.237 62.944 63.200 -0.032 0.000 0.812 644 S HN 0.475 nan 8.310 nan 0.000 0.482 645 L N 1.217 122.375 121.223 -0.109 0.000 2.622 645 L HA 0.149 4.489 4.340 -0.000 0.000 0.233 645 L C 0.819 177.562 176.870 -0.211 0.000 1.156 645 L CA 0.446 55.212 54.840 -0.124 0.000 0.866 645 L CB -0.544 41.453 42.059 -0.103 0.000 0.980 645 L HN 0.416 nan 8.230 nan 0.000 0.448 646 Q N -0.067 119.532 119.800 -0.336 0.000 2.475 646 Q HA -0.258 4.082 4.340 -0.000 0.000 0.280 646 Q C 0.494 175.986 176.000 -0.846 0.000 1.234 646 Q CA 0.704 56.060 55.803 -0.745 0.000 0.873 646 Q CB -1.147 27.337 28.738 -0.424 0.000 1.256 646 Q HN 0.311 nan 8.270 nan 0.000 0.475 647 K N 0.206 120.287 120.400 -0.532 0.000 2.997 647 K HA 0.135 4.455 4.320 -0.000 0.000 0.249 647 K C 0.327 176.804 176.600 -0.204 0.000 1.284 647 K CA -0.155 55.956 56.287 -0.293 0.000 1.245 647 K CB 0.094 32.503 32.500 -0.151 0.000 1.670 647 K HN 0.158 nan 8.250 nan 0.000 0.385 648 Y N -0.215 120.100 120.300 0.025 0.000 2.069 648 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 648 Y C 1.531 177.532 175.900 0.170 0.000 1.175 648 Y CA 1.455 59.575 58.100 0.033 0.000 1.134 648 Y CB -0.557 37.964 38.460 0.100 0.000 0.965 648 Y HN 0.431 nan 8.280 nan 0.000 0.498 649 D N -0.610 120.011 120.400 0.369 0.000 2.158 649 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 649 D C 2.276 178.733 176.300 0.263 0.000 0.995 649 D CA 1.412 55.624 54.000 0.354 0.000 0.846 649 D CB -0.228 40.678 40.800 0.178 0.000 0.941 649 D HN 0.103 nan 8.370 nan 0.000 0.456 650 R N 0.431 121.009 120.500 0.131 0.000 2.090 650 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 650 R C 1.878 178.213 176.300 0.058 0.000 1.110 650 R CA 0.748 56.889 56.100 0.069 0.000 0.973 650 R CB -0.677 29.628 30.300 0.008 0.000 0.869 650 R HN 0.060 nan 8.270 nan 0.000 0.440 651 V N 0.500 120.426 119.914 0.019 0.000 2.295 651 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 651 V C 1.962 178.037 176.094 -0.031 0.000 1.049 651 V CA 2.000 64.265 62.300 -0.059 0.000 1.024 651 V CB -0.619 31.111 31.823 -0.154 0.000 0.648 651 V HN 0.210 nan 8.190 nan 0.000 0.447 652 F N 0.622 120.602 119.950 0.050 0.000 2.126 652 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 652 F C 2.459 178.274 175.800 0.025 0.000 1.096 652 F CA 1.846 59.869 58.000 0.039 0.000 1.255 652 F CB -0.516 38.506 39.000 0.037 0.000 0.997 652 F HN 0.213 nan 8.300 nan 0.000 0.479 653 E N 0.245 120.579 120.200 0.224 0.000 2.038 653 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 653 E C 2.242 178.885 176.600 0.073 0.000 1.000 653 E CA 1.808 58.278 56.400 0.117 0.000 0.803 653 E CB -0.383 29.365 29.700 0.079 0.000 0.750 653 E HN 0.453 nan 8.360 nan 0.000 0.448 654 M N 0.502 120.133 119.600 0.051 0.000 2.080 654 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 654 M C 2.541 178.863 176.300 0.037 0.000 1.068 654 M CA 1.503 56.817 55.300 0.023 0.000 1.109 654 M CB -0.660 31.944 32.600 0.005 0.000 1.342 654 M HN 0.116 nan 8.290 nan 0.000 0.405 655 I N 0.083 120.687 120.570 0.055 0.000 2.194 655 I HA -0.282 3.887 4.170 -0.000 0.000 0.246 655 I C 2.323 178.488 176.117 0.080 0.000 1.093 655 I CA 1.346 62.691 61.300 0.074 0.000 1.355 655 I CB -0.542 37.503 38.000 0.075 0.000 1.046 655 I HN 0.268 nan 8.210 nan 0.000 0.413 656 E N 0.964 121.214 120.200 0.084 0.000 2.077 656 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 656 E C 2.051 178.672 176.600 0.036 0.000 0.989 656 E CA 1.227 57.666 56.400 0.064 0.000 0.800 656 E CB -0.126 29.612 29.700 0.064 0.000 0.746 656 E HN 0.444 nan 8.360 nan 0.000 0.452 657 E N -0.295 119.919 120.200 0.024 0.000 2.058 657 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 657 E C 2.085 178.679 176.600 -0.010 0.000 0.997 657 E CA 1.516 57.916 56.400 -0.001 0.000 0.801 657 E CB -0.182 29.508 29.700 -0.017 0.000 0.746 657 E HN 0.326 nan 8.360 nan 0.000 0.450 658 M N 0.314 119.916 119.600 0.004 0.000 2.117 658 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 658 M C 2.471 178.803 176.300 0.053 0.000 1.065 658 M CA 1.105 56.409 55.300 0.006 0.000 1.114 658 M CB -0.446 32.194 32.600 0.067 0.000 1.361 658 M HN 0.013 nan 8.290 nan 0.000 0.408 659 V N 0.770 120.724 119.914 0.067 0.000 2.287 659 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 659 V C 2.336 178.434 176.094 0.008 0.000 1.053 659 V CA 1.816 64.152 62.300 0.060 0.000 1.027 659 V CB -0.588 31.263 31.823 0.047 0.000 0.646 659 V HN 0.290 nan 8.190 nan 0.000 0.447 660 I N 0.348 120.907 120.570 -0.018 0.000 2.142 660 I HA -0.202 3.967 4.170 -0.000 0.000 0.240 660 I C 2.133 178.200 176.117 -0.084 0.000 1.078 660 I CA 1.652 62.906 61.300 -0.076 0.000 1.343 660 I CB -0.728 37.255 38.000 -0.028 0.000 1.046 660 I HN 0.290 nan 8.210 nan 0.000 0.405 661 D N 0.541 120.920 120.400 -0.035 0.000 2.149 661 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 661 D C 2.252 178.532 176.300 -0.034 0.000 1.001 661 D CA 1.703 55.670 54.000 -0.055 0.000 0.849 661 D CB -0.391 40.342 40.800 -0.112 0.000 0.939 661 D HN 0.393 nan 8.370 nan 0.000 0.449 662 A N 0.620 123.445 122.820 0.009 0.000 1.902 662 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 662 A C 2.034 179.647 177.584 0.049 0.000 1.181 662 A CA 1.927 54.011 52.037 0.078 0.000 0.623 662 A CB -0.558 18.530 19.000 0.146 0.000 0.818 662 A HN 0.219 nan 8.150 nan 0.000 0.443 663 K N -1.026 119.347 120.400 -0.044 0.000 2.020 663 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 663 K C 1.905 178.464 176.600 -0.069 0.000 1.050 663 K CA 1.889 58.109 56.287 -0.111 0.000 0.929 663 K CB -0.396 31.943 32.500 -0.269 0.000 0.714 663 K HN 0.618 nan 8.250 nan 0.000 0.443 664 H N 0.477 119.602 119.070 0.092 0.000 2.457 664 H HA -0.034 4.522 4.556 -0.000 0.000 0.294 664 H C 1.871 177.396 175.328 0.328 0.000 1.064 664 H CA 1.115 57.268 56.048 0.174 0.000 1.330 664 H CB 0.108 29.945 29.762 0.125 0.000 1.395 664 H HN 0.463 nan 8.280 nan 0.000 0.541 665 E N 0.268 120.667 120.200 0.332 0.000 2.106 665 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 665 E C 2.237 178.991 176.600 0.258 0.000 0.984 665 E CA 0.864 57.490 56.400 0.377 0.000 0.806 665 E CB 0.215 30.059 29.700 0.240 0.000 0.750 665 E HN 0.223 nan 8.360 nan 0.000 0.458 666 S N 0.525 116.334 115.700 0.182 0.000 2.357 666 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 666 S C 1.752 176.426 174.600 0.123 0.000 1.031 666 S CA 0.842 59.121 58.200 0.131 0.000 0.982 666 S CB 0.008 63.264 63.200 0.092 0.000 0.853 666 S HN 0.163 nan 8.310 nan 0.000 0.458 667 K N 0.721 121.207 120.400 0.143 0.000 2.032 667 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 667 K C 2.072 178.739 176.600 0.111 0.000 1.048 667 K CA 1.172 57.539 56.287 0.133 0.000 0.927 667 K CB -0.457 32.154 32.500 0.185 0.000 0.712 667 K HN 0.172 nan 8.250 nan 0.000 0.441 668 L N 1.241 122.544 121.223 0.134 0.000 2.127 668 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 668 L C 1.747 178.622 176.870 0.008 0.000 1.089 668 L CA 1.718 56.571 54.840 0.021 0.000 0.757 668 L CB -0.267 41.733 42.059 -0.099 0.000 0.899 668 L HN -0.014 nan 8.230 nan 0.000 0.434 669 S N -0.341 115.394 115.700 0.059 0.000 2.607 669 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 669 S C 0.926 175.556 174.600 0.050 0.000 0.969 669 S CA 0.454 58.687 58.200 0.056 0.000 0.927 669 S CB -0.372 62.880 63.200 0.086 0.000 0.772 669 S HN 0.504 nan 8.310 nan 0.000 0.533 670 N N 0.750 119.479 118.700 0.049 0.000 2.282 670 N HA 0.329 5.068 4.740 -0.000 0.000 0.240 670 N C 0.250 175.782 175.510 0.037 0.000 1.182 670 N CA 0.053 53.130 53.050 0.045 0.000 0.874 670 N CB 0.342 38.860 38.487 0.051 0.000 1.126 670 N HN 0.295 nan 8.380 nan 0.000 0.516 671 L N -0.462 120.777 121.223 0.026 0.000 2.667 671 L HA 0.249 4.589 4.340 -0.000 0.000 0.232 671 L C 0.479 177.369 176.870 0.032 0.000 1.138 671 L CA -0.154 54.699 54.840 0.022 0.000 0.921 671 L CB 0.053 42.111 42.059 -0.001 0.000 1.180 671 L HN -0.067 nan 8.230 nan 0.000 0.487 672 K N 1.458 121.878 120.400 0.033 0.000 3.069 672 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 672 K C 0.289 176.915 176.600 0.043 0.000 1.082 672 K CA 1.127 57.438 56.287 0.039 0.000 0.782 672 K CB -1.857 30.672 32.500 0.047 0.000 1.230 672 K HN 0.472 nan 8.250 nan 0.000 0.488 673 T N -2.775 111.794 114.554 0.025 0.000 3.444 673 T HA 0.325 4.675 4.350 -0.000 0.000 0.265 673 T C -1.247 173.456 174.700 0.005 0.000 1.537 673 T CA -1.010 61.103 62.100 0.022 0.000 1.530 673 T CB 1.265 70.124 68.868 -0.016 0.000 0.958 673 T HN -0.092 nan 8.240 nan 0.000 0.684 674 P HA -0.245 nan 4.420 nan 0.000 0.214 674 P C 1.264 178.552 177.300 -0.019 0.000 1.163 674 P CA 1.467 64.550 63.100 -0.027 0.000 0.889 674 P CB -0.021 31.620 31.700 -0.100 0.000 0.790 675 H N -0.701 118.395 119.070 0.043 0.000 2.387 675 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 675 H C 2.204 177.569 175.328 0.062 0.000 1.099 675 H CA 1.291 57.376 56.048 0.061 0.000 1.315 675 H CB -0.729 29.049 29.762 0.027 0.000 1.380 675 H HN 0.087 nan 8.280 nan 0.000 0.513 676 L N 0.826 122.085 121.223 0.060 0.000 1.988 676 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 676 L C 2.675 179.400 176.870 -0.242 0.000 1.071 676 L CA 1.900 56.638 54.840 -0.171 0.000 0.744 676 L CB -0.982 40.888 42.059 -0.314 0.000 0.893 676 L HN 0.148 nan 8.230 nan 0.000 0.433 677 A N -0.665 122.053 122.820 -0.170 0.000 1.903 677 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 677 A C 2.336 179.936 177.584 0.026 0.000 1.191 677 A CA 2.344 54.309 52.037 -0.121 0.000 0.638 677 A CB -1.447 17.532 19.000 -0.036 0.000 0.823 677 A HN 0.597 nan 8.150 nan 0.000 0.451 678 F N 1.016 120.961 119.950 -0.009 0.000 2.171 678 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 678 F C 1.817 177.694 175.800 0.129 0.000 1.090 678 F CA 2.069 60.106 58.000 0.062 0.000 1.293 678 F CB -0.144 38.885 39.000 0.049 0.000 1.013 678 F HN 0.246 nan 8.300 nan 0.000 0.486 679 D N -0.108 120.500 120.400 0.347 0.000 2.117 679 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 679 D C 2.415 178.981 176.300 0.442 0.000 0.987 679 D CA 1.482 55.724 54.000 0.404 0.000 0.829 679 D CB -0.638 40.430 40.800 0.447 0.000 0.961 679 D HN 0.362 nan 8.370 nan 0.000 0.460 680 F N 0.506 120.484 119.950 0.047 0.000 2.128 680 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 680 F C 2.410 178.176 175.800 -0.057 0.000 1.100 680 F CA 0.146 58.137 58.000 -0.016 0.000 1.260 680 F CB -0.079 38.740 39.000 -0.302 0.000 1.009 680 F HN -0.121 nan 8.300 nan 0.000 0.476 681 L N -0.140 121.115 121.223 0.053 0.000 2.127 681 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 681 L C 2.383 178.878 176.870 -0.626 0.000 1.089 681 L CA 1.860 56.600 54.840 -0.166 0.000 0.757 681 L CB -0.828 41.150 42.059 -0.136 0.000 0.899 681 L HN 0.263 nan 8.230 nan 0.000 0.434 682 T N -3.887 110.329 114.554 -0.564 0.000 3.069 682 T HA -0.019 4.331 4.350 -0.000 0.000 0.252 682 T C 1.491 175.945 174.700 -0.408 0.000 1.053 682 T CA -0.346 61.350 62.100 -0.673 0.000 0.964 682 T CB -0.208 68.440 68.868 -0.367 0.000 1.005 682 T HN 0.180 nan 8.240 nan 0.000 0.532 683 F N 3.794 123.514 119.950 -0.384 0.000 2.027 683 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 683 F C 1.898 177.464 175.800 -0.391 0.000 1.129 683 F CA 2.037 59.815 58.000 -0.369 0.000 1.195 683 F CB -0.444 38.268 39.000 -0.480 0.000 0.960 683 F HN 0.171 nan 8.300 nan 0.000 0.485 684 N N -0.578 117.912 118.700 -0.351 0.000 2.519 684 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 684 N C 1.330 176.692 175.510 -0.246 0.000 1.062 684 N CA 1.095 53.956 53.050 -0.316 0.000 0.910 684 N CB -0.493 37.858 38.487 -0.227 0.000 0.958 684 N HN 0.464 nan 8.380 nan 0.000 0.445 685 W N 1.296 122.440 121.300 -0.260 0.000 2.942 685 W HA 0.201 4.861 4.660 -0.000 0.000 0.263 685 W C 0.917 177.266 176.519 -0.282 0.000 1.296 685 W CA -0.257 56.854 57.345 -0.389 0.000 1.504 685 W CB -0.032 29.253 29.460 -0.293 0.000 1.096 685 W HN -0.146 nan 8.180 nan 0.000 0.639 686 K N 0.380 120.764 120.400 -0.027 0.000 2.148 686 K HA 0.294 4.614 4.320 -0.000 0.000 0.239 686 K C 0.069 176.588 176.600 -0.135 0.000 1.018 686 K CA -0.246 56.029 56.287 -0.020 0.000 0.923 686 K CB 0.492 33.022 32.500 0.050 0.000 1.117 686 K HN -0.365 nan 8.250 nan 0.000 0.477 687 T N 2.271 116.665 114.554 -0.267 0.000 2.779 687 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 687 T C -0.589 173.639 174.700 -0.786 0.000 0.938 687 T CA -0.065 61.787 62.100 -0.414 0.000 1.119 687 T CB -0.066 68.593 68.868 -0.348 0.000 0.891 687 T HN 0.418 nan 8.240 nan 0.000 0.526 688 H N 0.359 119.078 119.070 -0.585 0.000 3.017 688 H HA 0.302 4.857 4.556 -0.000 0.000 0.346 688 H C -0.963 173.993 175.328 -0.619 0.000 1.286 688 H CA -0.861 54.864 56.048 -0.539 0.000 1.120 688 H CB 0.898 30.396 29.762 -0.441 0.000 1.860 688 H HN 0.610 nan 8.280 nan 0.000 0.542 689 Y N 0.789 121.170 120.300 0.135 0.000 2.625 689 Y HA 0.329 4.879 4.550 -0.000 0.000 0.285 689 Y C -0.077 175.898 175.900 0.126 0.000 1.168 689 Y CA -0.311 57.847 58.100 0.097 0.000 1.250 689 Y CB -0.042 38.465 38.460 0.079 0.000 1.130 689 Y HN 0.356 nan 8.280 nan 0.000 0.526 690 M N -2.092 117.631 119.600 0.205 0.000 2.578 690 M HA 0.625 5.105 4.480 -0.000 0.000 0.276 690 M C -1.030 175.339 176.300 0.114 0.000 1.245 690 M CA -0.932 54.469 55.300 0.169 0.000 0.871 690 M CB 1.883 34.602 32.600 0.198 0.000 1.722 690 M HN -0.228 nan 8.290 nan 0.000 0.473 691 T N 2.203 116.789 114.554 0.053 0.000 2.829 691 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 691 T C -0.862 173.730 174.700 -0.179 0.000 0.990 691 T CA -0.708 61.411 62.100 0.032 0.000 1.028 691 T CB 1.478 70.407 68.868 0.102 0.000 0.951 691 T HN 0.657 nan 8.240 nan 0.000 0.460 692 L N 2.275 123.325 121.223 -0.288 0.000 2.309 692 L HA 0.685 5.025 4.340 -0.000 0.000 0.282 692 L C -0.218 176.420 176.870 -0.387 0.000 1.036 692 L CA -0.363 54.105 54.840 -0.619 0.000 0.806 692 L CB 1.169 42.475 42.059 -1.254 0.000 1.220 692 L HN 0.811 nan 8.230 nan 0.000 0.429 693 E N 3.779 123.734 120.200 -0.409 0.000 2.293 693 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 693 E C -2.024 174.419 176.600 -0.263 0.000 0.879 693 E CA -0.718 55.510 56.400 -0.287 0.000 0.756 693 E CB 1.753 31.407 29.700 -0.077 0.000 1.208 693 E HN 0.620 nan 8.360 nan 0.000 0.428 694 Y N 0.488 120.669 120.300 -0.198 0.000 2.588 694 Y HA 0.609 5.159 4.550 -0.000 0.000 0.343 694 Y C -1.356 174.469 175.900 -0.124 0.000 1.065 694 Y CA -1.128 56.876 58.100 -0.159 0.000 1.038 694 Y CB 1.135 39.526 38.460 -0.114 0.000 1.297 694 Y HN 0.549 nan 8.280 nan 0.000 0.467 695 E N 0.727 120.997 120.200 0.118 0.000 2.383 695 E HA 0.697 5.046 4.350 -0.000 0.000 0.275 695 E C -2.073 174.486 176.600 -0.068 0.000 0.918 695 E CA -1.335 54.906 56.400 -0.266 0.000 0.764 695 E CB 2.814 32.131 29.700 -0.638 0.000 1.252 695 E HN 0.478 nan 8.360 nan 0.000 0.449 696 V N 2.852 122.720 119.914 -0.077 0.000 2.350 696 V HA 0.272 4.391 4.120 -0.000 0.000 0.285 696 V C -0.436 175.694 176.094 0.059 0.000 1.014 696 V CA -0.621 61.724 62.300 0.074 0.000 0.831 696 V CB 0.898 32.822 31.823 0.168 0.000 1.000 696 V HN 0.538 nan 8.190 nan 0.000 0.433 697 L N 5.392 126.632 121.223 0.029 0.000 2.264 697 L HA 0.894 5.234 4.340 -0.000 0.000 0.289 697 L C 0.740 177.644 176.870 0.056 0.000 1.044 697 L CA -0.071 54.789 54.840 0.033 0.000 0.807 697 L CB 0.988 43.037 42.059 -0.017 0.000 1.192 697 L HN 0.854 nan 8.230 nan 0.000 0.425 698 G N 2.062 110.902 108.800 0.066 0.000 2.497 698 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 698 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 698 G C -0.934 174.002 174.900 0.060 0.000 1.288 698 G CA -1.020 44.115 45.100 0.058 0.000 0.899 698 G HN 0.427 nan 8.290 nan 0.000 0.608 699 E N -0.211 120.018 120.200 0.048 0.000 2.408 699 E HA 0.380 4.730 4.350 -0.000 0.000 0.259 699 E C 1.591 178.218 176.600 0.044 0.000 1.110 699 E CA -0.163 56.264 56.400 0.045 0.000 0.929 699 E CB 0.382 30.102 29.700 0.035 0.000 0.971 699 E HN 0.831 nan 8.360 nan 0.000 0.438 700 I N -1.166 119.430 120.570 0.044 0.000 2.993 700 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 700 I C 0.554 176.690 176.117 0.032 0.000 1.215 700 I CA -0.033 61.292 61.300 0.041 0.000 1.393 700 I CB 0.300 38.326 38.000 0.043 0.000 1.371 700 I HN 0.172 nan 8.210 nan 0.000 0.602 701 K N 2.124 122.540 120.400 0.028 0.000 2.533 701 K HA 0.155 4.475 4.320 -0.000 0.000 0.272 701 K C -1.328 175.294 176.600 0.037 0.000 0.985 701 K CA -0.688 55.615 56.287 0.027 0.000 0.876 701 K CB 2.033 34.539 32.500 0.010 0.000 1.452 701 K HN 0.762 nan 8.250 nan 0.000 0.439 702 D N 3.753 124.185 120.400 0.053 0.000 2.619 702 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 702 D C 0.447 176.822 176.300 0.125 0.000 1.133 702 D CA -0.039 54.005 54.000 0.073 0.000 1.017 702 D CB -0.118 40.723 40.800 0.069 0.000 1.077 702 D HN 0.438 nan 8.370 nan 0.000 0.503 703 L N 1.525 122.815 121.223 0.113 0.000 2.693 703 L HA -0.035 4.305 4.340 -0.000 0.000 0.242 703 L C 2.284 179.364 176.870 0.351 0.000 1.157 703 L CA -0.071 54.891 54.840 0.203 0.000 0.929 703 L CB -0.240 41.815 42.059 -0.007 0.000 1.103 703 L HN 0.187 nan 8.230 nan 0.000 0.430 704 S N 0.657 116.473 115.700 0.195 0.000 2.392 704 S HA -0.308 4.162 4.470 -0.000 0.000 0.232 704 S C 2.225 176.874 174.600 0.082 0.000 1.041 704 S CA 1.584 59.857 58.200 0.121 0.000 1.026 704 S CB -0.004 63.237 63.200 0.070 0.000 0.845 704 S HN 0.583 nan 8.310 nan 0.000 0.465 705 A N -0.553 122.273 122.820 0.010 0.000 2.131 705 A HA -0.044 4.275 4.320 -0.000 0.000 0.220 705 A C 1.293 178.566 177.584 -0.519 0.000 1.158 705 A CA 1.527 53.355 52.037 -0.349 0.000 0.665 705 A CB -0.614 18.001 19.000 -0.642 0.000 0.795 705 A HN 0.802 nan 8.150 nan 0.000 0.460 706 Y N -2.083 118.218 120.300 0.002 0.000 2.500 706 Y HA 0.174 4.724 4.550 -0.000 0.000 0.246 706 Y C 1.469 177.363 175.900 -0.010 0.000 1.146 706 Y CA -0.923 57.175 58.100 -0.003 0.000 1.230 706 Y CB -0.426 38.030 38.460 -0.006 0.000 1.214 706 Y HN 0.266 nan 8.280 nan 0.000 0.526 707 D N 0.855 121.339 120.400 0.140 0.000 2.156 707 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 707 D C 1.991 178.327 176.300 0.060 0.000 0.998 707 D CA 2.006 56.060 54.000 0.090 0.000 0.842 707 D CB 0.216 41.079 40.800 0.105 0.000 0.974 707 D HN 0.137 nan 8.370 nan 0.000 0.447 708 Q N -0.061 119.757 119.800 0.030 0.000 2.112 708 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 708 Q C 2.198 178.203 176.000 0.009 0.000 0.987 708 Q CA 1.531 57.323 55.803 -0.019 0.000 0.858 708 Q CB -0.416 28.293 28.738 -0.048 0.000 0.905 708 Q HN 0.338 nan 8.270 nan 0.000 0.420 709 K N 0.564 120.985 120.400 0.035 0.000 1.985 709 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 709 K C 2.243 178.882 176.600 0.065 0.000 1.047 709 K CA 1.079 57.404 56.287 0.065 0.000 0.932 709 K CB -0.371 32.184 32.500 0.091 0.000 0.716 709 K HN 0.094 nan 8.250 nan 0.000 0.439 710 L N 0.425 121.680 121.223 0.053 0.000 1.990 710 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 710 L C 2.633 179.478 176.870 -0.042 0.000 1.072 710 L CA 1.511 56.348 54.840 -0.006 0.000 0.755 710 L CB -0.821 41.214 42.059 -0.040 0.000 0.889 710 L HN 0.404 nan 8.230 nan 0.000 0.432 711 A N 0.059 122.864 122.820 -0.026 0.000 1.873 711 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 711 A C 2.347 179.943 177.584 0.021 0.000 1.193 711 A CA 2.210 54.244 52.037 -0.005 0.000 0.629 711 A CB -0.515 18.513 19.000 0.047 0.000 0.826 711 A HN 0.339 nan 8.150 nan 0.000 0.447 712 K N -1.082 119.338 120.400 0.035 0.000 2.097 712 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 712 K C 1.945 178.577 176.600 0.052 0.000 1.049 712 K CA 1.305 57.632 56.287 0.067 0.000 0.933 712 K CB -0.342 32.211 32.500 0.088 0.000 0.717 712 K HN 0.421 nan 8.250 nan 0.000 0.442 713 L N 0.929 122.160 121.223 0.013 0.000 1.989 713 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 713 L C 1.979 178.723 176.870 -0.210 0.000 1.071 713 L CA 1.871 56.627 54.840 -0.140 0.000 0.749 713 L CB -0.492 41.509 42.059 -0.098 0.000 0.890 713 L HN 0.157 nan 8.230 nan 0.000 0.431 714 M N -0.648 118.831 119.600 -0.201 0.000 2.159 714 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 714 M C 2.487 178.547 176.300 -0.401 0.000 1.063 714 M CA 1.661 56.708 55.300 -0.422 0.000 1.110 714 M CB -1.363 31.004 32.600 -0.389 0.000 1.374 714 M HN 0.321 nan 8.290 nan 0.000 0.411 715 R N 0.642 121.101 120.500 -0.068 0.000 2.091 715 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 715 R C 2.314 178.728 176.300 0.190 0.000 1.136 715 R CA 1.447 57.647 56.100 0.166 0.000 0.959 715 R CB -0.185 30.226 30.300 0.186 0.000 0.856 715 R HN 0.052 nan 8.270 nan 0.000 0.437 716 K N 0.714 121.150 120.400 0.060 0.000 1.985 716 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 716 K C 2.019 178.689 176.600 0.116 0.000 1.047 716 K CA 1.855 58.172 56.287 0.049 0.000 0.932 716 K CB -0.591 31.837 32.500 -0.119 0.000 0.716 716 K HN 0.270 nan 8.250 nan 0.000 0.439 717 L N -0.159 121.087 121.223 0.038 0.000 1.990 717 L HA -0.223 4.116 4.340 -0.000 0.000 0.213 717 L C 2.621 179.818 176.870 0.546 0.000 1.072 717 L CA 1.807 56.781 54.840 0.223 0.000 0.755 717 L CB -0.697 41.440 42.059 0.129 0.000 0.889 717 L HN 0.162 nan 8.230 nan 0.000 0.432 718 F N -1.123 119.062 119.950 0.392 0.000 2.120 718 F HA -0.339 4.188 4.527 -0.000 0.000 0.300 718 F C 2.865 178.944 175.800 0.464 0.000 1.095 718 F CA 1.088 59.349 58.000 0.434 0.000 1.249 718 F CB -0.471 38.769 39.000 0.400 0.000 0.995 718 F HN 0.292 nan 8.300 nan 0.000 0.480 719 H N 0.995 120.350 119.070 0.476 0.000 2.353 719 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 719 H C 2.251 177.694 175.328 0.192 0.000 1.090 719 H CA 1.561 57.792 56.048 0.306 0.000 1.327 719 H CB -0.344 29.541 29.762 0.205 0.000 1.383 719 H HN 0.265 nan 8.280 nan 0.000 0.508 720 L N -0.588 120.822 121.223 0.311 0.000 2.017 720 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 720 L C 2.627 179.419 176.870 -0.130 0.000 1.073 720 L CA 1.059 55.866 54.840 -0.055 0.000 0.745 720 L CB -0.669 41.197 42.059 -0.323 0.000 0.894 720 L HN 0.148 nan 8.230 nan 0.000 0.432 721 F N 0.614 120.683 119.950 0.198 0.000 2.161 721 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 721 F C 2.387 178.290 175.800 0.172 0.000 1.089 721 F CA 1.515 59.677 58.000 0.269 0.000 1.282 721 F CB -0.460 38.712 39.000 0.286 0.000 1.010 721 F HN 0.156 nan 8.300 nan 0.000 0.485 722 D N -0.262 120.355 120.400 0.360 0.000 2.144 722 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 722 D C 2.121 178.469 176.300 0.081 0.000 0.984 722 D CA 1.234 55.392 54.000 0.262 0.000 0.834 722 D CB -0.322 40.598 40.800 0.200 0.000 0.955 722 D HN 0.447 nan 8.370 nan 0.000 0.465 723 Q N -0.276 119.530 119.800 0.010 0.000 2.389 723 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 723 Q C 1.877 177.852 176.000 -0.042 0.000 0.944 723 Q CA 0.700 56.473 55.803 -0.049 0.000 0.908 723 Q CB 0.335 29.043 28.738 -0.049 0.000 1.002 723 Q HN 0.161 nan 8.270 nan 0.000 0.493 724 A N 1.662 124.473 122.820 -0.015 0.000 1.911 724 A HA 0.072 4.392 4.320 -0.000 0.000 0.212 724 A C 1.413 179.212 177.584 0.358 0.000 1.189 724 A CA 0.383 52.465 52.037 0.075 0.000 0.639 724 A CB -0.469 18.499 19.000 -0.053 0.000 0.839 724 A HN 0.215 nan 8.150 nan 0.000 0.449 725 V N -0.284 119.846 119.914 0.360 0.000 2.963 725 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 725 V C 0.535 176.728 176.094 0.164 0.000 1.077 725 V CA -0.362 62.109 62.300 0.285 0.000 1.124 725 V CB 0.711 32.664 31.823 0.216 0.000 0.987 725 V HN 0.552 nan 8.190 nan 0.000 0.487 726 S N 3.298 119.081 115.700 0.137 0.000 2.632 726 S HA 0.423 4.892 4.470 -0.000 0.000 0.267 726 S C 0.670 175.305 174.600 0.058 0.000 1.276 726 S CA -0.330 57.919 58.200 0.080 0.000 0.998 726 S CB 1.108 64.358 63.200 0.083 0.000 0.953 726 S HN 0.816 nan 8.310 nan 0.000 0.547 727 R N 0.266 120.779 120.500 0.022 0.000 2.365 727 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 727 R C 1.498 177.832 176.300 0.057 0.000 0.899 727 R CA 0.599 56.729 56.100 0.050 0.000 1.059 727 R CB 0.118 30.410 30.300 -0.013 0.000 1.086 727 R HN 0.911 nan 8.270 nan 0.000 0.522 728 E N 0.646 120.865 120.200 0.032 0.000 2.474 728 E HA 0.029 4.378 4.350 -0.000 0.000 0.194 728 E C 0.027 176.628 176.600 0.002 0.000 1.041 728 E CA -0.016 56.395 56.400 0.018 0.000 0.874 728 E CB 0.405 30.111 29.700 0.011 0.000 0.914 728 E HN 0.024 nan 8.360 nan 0.000 0.498 729 S N 0.400 116.102 115.700 0.004 0.000 2.654 729 S HA 0.226 4.696 4.470 -0.000 0.000 0.283 729 S C -0.163 174.418 174.600 -0.033 0.000 1.180 729 S CA -0.947 57.232 58.200 -0.036 0.000 1.021 729 S CB 1.663 64.834 63.200 -0.049 0.000 1.018 729 S HN 0.238 nan 8.310 nan 0.000 0.532 730 E N 1.658 121.802 120.200 -0.093 0.000 1.963 730 E HA 0.142 4.492 4.350 -0.000 0.000 0.274 730 E C -0.770 175.745 176.600 -0.142 0.000 1.061 730 E CA -0.521 55.820 56.400 -0.099 0.000 0.847 730 E CB -0.019 29.601 29.700 -0.133 0.000 1.083 730 E HN 0.532 nan 8.360 nan 0.000 0.402 731 N N 3.238 121.917 118.700 -0.034 0.000 2.455 731 N HA 0.166 4.906 4.740 -0.000 0.000 0.280 731 N C -0.916 174.601 175.510 0.011 0.000 1.055 731 N CA -0.336 52.714 53.050 0.000 0.000 0.961 731 N CB 1.238 39.905 38.487 0.301 0.000 1.121 731 N HN 0.509 nan 8.380 nan 0.000 0.476 732 H N 0.856 119.747 119.070 -0.298 0.000 2.679 732 H HA 0.552 5.108 4.556 -0.000 0.000 0.360 732 H C -1.598 173.581 175.328 -0.248 0.000 1.105 732 H CA -0.823 55.080 56.048 -0.241 0.000 1.196 732 H CB 1.075 30.688 29.762 -0.249 0.000 1.636 732 H HN 0.373 nan 8.280 nan 0.000 0.531 733 L N 4.197 124.985 121.223 -0.725 0.000 2.381 733 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 733 L C -1.164 175.270 176.870 -0.728 0.000 0.988 733 L CA -0.069 54.432 54.840 -0.566 0.000 0.824 733 L CB 1.967 43.738 42.059 -0.480 0.000 1.263 733 L HN 0.735 nan 8.230 nan 0.000 0.410 734 T N 4.670 118.938 114.554 -0.476 0.000 2.779 734 T HA 0.657 5.006 4.350 -0.000 0.000 0.280 734 T C -0.677 173.910 174.700 -0.188 0.000 0.987 734 T CA -0.348 61.555 62.100 -0.329 0.000 0.966 734 T CB 1.396 70.153 68.868 -0.184 0.000 0.933 734 T HN 0.390 nan 8.240 nan 0.000 0.442 735 V N 3.475 123.297 119.914 -0.154 0.000 2.459 735 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 735 V C -0.187 175.942 176.094 0.058 0.000 1.029 735 V CA -0.705 61.574 62.300 -0.035 0.000 0.874 735 V CB 1.966 33.748 31.823 -0.068 0.000 0.985 735 V HN 0.988 nan 8.190 nan 0.000 0.438 736 S N 5.616 121.382 115.700 0.111 0.000 2.502 736 S HA 0.766 5.236 4.470 -0.000 0.000 0.304 736 S C -0.855 173.866 174.600 0.201 0.000 1.097 736 S CA -0.596 57.668 58.200 0.106 0.000 1.045 736 S CB 1.629 64.823 63.200 -0.011 0.000 1.019 736 S HN 0.426 nan 8.310 nan 0.000 0.481 737 L N 2.789 124.095 121.223 0.138 0.000 2.287 737 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 737 L C 0.127 177.062 176.870 0.109 0.000 1.022 737 L CA -0.042 54.865 54.840 0.112 0.000 0.814 737 L CB 1.321 43.411 42.059 0.053 0.000 1.217 737 L HN 0.658 nan 8.230 nan 0.000 0.420 738 Q N 0.947 120.836 119.800 0.148 0.000 2.347 738 Q HA 0.322 4.662 4.340 -0.000 0.000 0.262 738 Q C 0.427 176.478 176.000 0.085 0.000 0.980 738 Q CA -0.132 55.757 55.803 0.143 0.000 0.867 738 Q CB 1.309 30.212 28.738 0.275 0.000 1.242 738 Q HN 0.828 nan 8.270 nan 0.000 0.453 739 T N -0.601 113.990 114.554 0.062 0.000 3.023 739 T HA -0.026 4.324 4.350 -0.000 0.000 0.249 739 T C 1.039 175.771 174.700 0.053 0.000 1.050 739 T CA 0.377 62.497 62.100 0.032 0.000 1.088 739 T CB 0.083 68.960 68.868 0.015 0.000 0.946 739 T HN 0.621 nan 8.240 nan 0.000 0.480 740 D N 1.311 121.755 120.400 0.074 0.000 2.371 740 D HA -0.100 4.539 4.640 -0.000 0.000 0.234 740 D C 0.089 176.457 176.300 0.113 0.000 1.049 740 D CA -0.027 54.017 54.000 0.074 0.000 0.907 740 D CB -0.317 40.523 40.800 0.065 0.000 0.891 740 D HN 0.470 nan 8.370 nan 0.000 0.531 741 H N 0.952 120.038 119.070 0.026 0.000 2.683 741 H HA 0.122 4.678 4.556 -0.000 0.000 0.339 741 H C -1.364 173.974 175.328 0.017 0.000 1.081 741 H CA -1.384 54.682 56.048 0.030 0.000 1.432 741 H CB 1.429 31.213 29.762 0.036 0.000 1.462 741 H HN -0.070 nan 8.280 nan 0.000 0.557 742 P HA -0.049 nan 4.420 nan 0.000 0.222 742 P C 0.093 177.100 177.300 -0.488 0.000 1.153 742 P CA 0.809 63.681 63.100 -0.380 0.000 0.798 742 P CB 0.801 32.390 31.700 -0.185 0.000 0.796 743 D N -0.616 119.212 120.400 -0.953 0.000 2.323 743 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 743 D C 1.020 177.211 176.300 -0.183 0.000 0.973 743 D CA 0.660 54.428 54.000 -0.387 0.000 0.890 743 D CB 0.162 40.912 40.800 -0.084 0.000 1.011 743 D HN 0.181 nan 8.370 nan 0.000 0.499 744 R N 0.399 120.829 120.500 -0.118 0.000 2.732 744 R HA 0.276 4.616 4.340 -0.000 0.000 0.278 744 R C 0.734 177.065 176.300 0.051 0.000 0.976 744 R CA -0.494 55.679 56.100 0.123 0.000 0.963 744 R CB 1.553 32.024 30.300 0.285 0.000 1.150 744 R HN -0.189 nan 8.270 nan 0.000 0.478 745 Q N 1.501 121.311 119.800 0.016 0.000 2.170 745 Q HA 0.039 4.378 4.340 -0.000 0.000 0.203 745 Q C -0.203 175.739 176.000 -0.096 0.000 0.976 745 Q CA 1.550 57.329 55.803 -0.040 0.000 0.858 745 Q CB 0.333 29.047 28.738 -0.040 0.000 0.907 745 Q HN 0.415 nan 8.270 nan 0.000 0.433 746 L N 0.132 121.307 121.223 -0.080 0.000 2.666 746 L HA 0.400 4.739 4.340 -0.000 0.000 0.259 746 L C -1.802 175.026 176.870 -0.070 0.000 0.919 746 L CA -0.481 54.300 54.840 -0.100 0.000 0.927 746 L CB 1.287 43.189 42.059 -0.263 0.000 1.423 746 L HN 0.103 nan 8.230 nan 0.000 0.426 747 I N 4.362 124.901 120.570 -0.052 0.000 2.562 747 I HA 0.447 4.616 4.170 -0.000 0.000 0.301 747 I C -1.031 174.982 176.117 -0.174 0.000 1.003 747 I CA -0.902 60.297 61.300 -0.168 0.000 1.127 747 I CB 2.288 40.119 38.000 -0.282 0.000 1.304 747 I HN 0.427 nan 8.210 nan 0.000 0.446 748 L N 6.460 127.514 121.223 -0.282 0.000 2.349 748 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 748 L C -1.414 175.281 176.870 -0.291 0.000 0.996 748 L CA -0.216 54.530 54.840 -0.156 0.000 0.825 748 L CB 1.097 43.103 42.059 -0.089 0.000 1.243 748 L HN 0.256 nan 8.230 nan 0.000 0.412 749 Y N 5.270 125.545 120.300 -0.041 0.000 2.352 749 Y HA 0.670 5.220 4.550 -0.000 0.000 0.339 749 Y C -0.721 175.145 175.900 -0.058 0.000 0.992 749 Y CA -0.949 57.117 58.100 -0.057 0.000 1.100 749 Y CB 1.531 39.955 38.460 -0.060 0.000 1.192 749 Y HN 0.283 nan 8.280 nan 0.000 0.458 750 L N 3.814 125.073 121.223 0.060 0.000 2.372 750 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 750 L C -0.880 176.001 176.870 0.018 0.000 0.989 750 L CA -0.515 54.332 54.840 0.011 0.000 0.841 750 L CB 1.383 43.447 42.059 0.007 0.000 1.225 750 L HN 0.548 nan 8.230 nan 0.000 0.414 751 D N 3.056 123.454 120.400 -0.002 0.000 2.472 751 D HA 0.213 4.853 4.640 -0.000 0.000 0.234 751 D C -0.913 175.386 176.300 -0.002 0.000 1.088 751 D CA -0.271 53.735 54.000 0.009 0.000 0.882 751 D CB 0.457 41.244 40.800 -0.022 0.000 1.037 751 D HN 0.144 nan 8.370 nan 0.000 0.520 752 F N 3.799 123.724 119.950 -0.041 0.000 2.377 752 F HA 0.530 5.057 4.527 -0.000 0.000 0.328 752 F C -0.906 174.958 175.800 0.107 0.000 1.094 752 F CA -0.449 57.526 58.000 -0.041 0.000 1.093 752 F CB 1.075 40.109 39.000 0.058 0.000 1.214 752 F HN 0.384 nan 8.300 nan 0.000 0.518 753 H N 3.206 121.364 119.070 -1.520 0.000 3.149 753 H HA 0.570 5.126 4.556 -0.000 0.000 0.334 753 H C -0.518 174.095 175.328 -1.192 0.000 1.000 753 H CA -0.446 54.998 56.048 -1.007 0.000 1.415 753 H CB 1.042 30.553 29.762 -0.418 0.000 1.819 753 H HN 0.833 nan 8.280 nan 0.000 0.486 754 G N 2.537 110.770 108.800 -0.945 0.000 3.019 754 G HA2 0.589 4.549 3.960 -0.000 0.000 0.125 754 G HA3 0.589 4.549 3.960 -0.000 0.000 0.125 754 G C -1.277 173.481 174.900 -0.237 0.000 1.193 754 G CA 0.090 44.836 45.100 -0.591 0.000 1.432 754 G HN 1.191 nan 8.290 nan 0.000 0.687 755 A N -0.861 121.903 122.820 -0.093 0.000 2.555 755 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 755 A C -1.718 175.823 177.584 -0.072 0.000 1.060 755 A CA -0.552 51.474 52.037 -0.018 0.000 0.710 755 A CB 0.677 19.664 19.000 -0.021 0.000 1.282 755 A HN 0.694 nan 8.150 nan 0.000 0.399 756 F N 0.772 120.908 119.950 0.311 0.000 2.440 756 F HA 0.630 5.157 4.527 -0.000 0.000 0.328 756 F C 1.241 177.129 175.800 0.147 0.000 1.070 756 F CA 0.350 58.483 58.000 0.221 0.000 1.011 756 F CB 2.408 41.541 39.000 0.221 0.000 1.226 756 F HN 0.714 nan 8.300 nan 0.000 0.491 757 A N 0.102 123.122 122.820 0.332 0.000 2.226 757 A HA 0.228 4.548 4.320 -0.000 0.000 0.207 757 A C -0.179 177.484 177.584 0.132 0.000 1.293 757 A CA 0.262 52.404 52.037 0.176 0.000 0.968 757 A CB 0.302 19.364 19.000 0.103 0.000 1.044 757 A HN 0.604 nan 8.150 nan 0.000 0.493 758 D N -0.782 119.702 120.400 0.140 0.000 3.118 758 D HA 0.187 4.827 4.640 -0.000 0.000 0.259 758 D C -2.202 174.083 176.300 -0.025 0.000 1.292 758 D CA -0.918 53.108 54.000 0.042 0.000 0.784 758 D CB 1.074 41.873 40.800 -0.003 0.000 1.413 758 D HN 0.040 nan 8.370 nan 0.000 0.583 759 P HA -0.200 nan 4.420 nan 0.000 0.220 759 P C 1.421 178.671 177.300 -0.083 0.000 1.144 759 P CA 0.865 63.857 63.100 -0.181 0.000 0.800 759 P CB 0.164 31.751 31.700 -0.188 0.000 0.772 760 S N 0.556 116.208 115.700 -0.079 0.000 2.420 760 S HA -0.182 4.288 4.470 -0.000 0.000 0.237 760 S C 2.216 176.728 174.600 -0.146 0.000 1.023 760 S CA 1.223 59.373 58.200 -0.083 0.000 0.991 760 S CB -1.437 61.724 63.200 -0.064 0.000 0.792 760 S HN 0.201 nan 8.310 nan 0.000 0.488 761 A N 0.729 123.401 122.820 -0.247 0.000 2.032 761 A HA 0.029 4.349 4.320 -0.000 0.000 0.221 761 A C 1.759 179.037 177.584 -0.509 0.000 1.165 761 A CA 1.497 53.298 52.037 -0.393 0.000 0.645 761 A CB -0.946 17.737 19.000 -0.529 0.000 0.807 761 A HN 0.615 nan 8.150 nan 0.000 0.453 762 F N 0.161 119.990 119.950 -0.201 0.000 2.473 762 F HA 0.008 4.535 4.527 -0.000 0.000 0.294 762 F C 1.849 177.469 175.800 -0.300 0.000 1.103 762 F CA 0.464 58.314 58.000 -0.250 0.000 1.442 762 F CB -0.246 38.599 39.000 -0.259 0.000 1.097 762 F HN 0.155 nan 8.300 nan 0.000 0.547 763 D N 0.715 121.063 120.400 -0.087 0.000 2.268 763 D HA -0.302 4.338 4.640 -0.000 0.000 0.189 763 D C 1.927 178.149 176.300 -0.129 0.000 1.010 763 D CA 1.943 55.874 54.000 -0.116 0.000 0.862 763 D CB -0.705 40.043 40.800 -0.087 0.000 0.943 763 D HN 0.274 nan 8.370 nan 0.000 0.451 764 D N 0.824 121.160 120.400 -0.107 0.000 2.120 764 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 764 D C 2.351 178.601 176.300 -0.084 0.000 0.994 764 D CA 0.945 54.895 54.000 -0.083 0.000 0.838 764 D CB -0.391 40.368 40.800 -0.068 0.000 0.976 764 D HN 0.289 nan 8.370 nan 0.000 0.447 765 I N 0.403 120.928 120.570 -0.075 0.000 2.315 765 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 765 I C 2.496 178.516 176.117 -0.163 0.000 1.125 765 I CA 1.170 62.445 61.300 -0.043 0.000 1.392 765 I CB -0.061 37.959 38.000 0.032 0.000 1.065 765 I HN 0.001 nan 8.210 nan 0.000 0.424 766 R N 0.052 120.346 120.500 -0.343 0.000 2.096 766 R HA -0.220 4.119 4.340 -0.000 0.000 0.235 766 R C 2.340 178.506 176.300 -0.224 0.000 1.127 766 R CA 1.966 57.778 56.100 -0.479 0.000 0.968 766 R CB -0.359 29.619 30.300 -0.538 0.000 0.861 766 R HN 0.592 nan 8.270 nan 0.000 0.440 767 Q N 0.300 120.012 119.800 -0.148 0.000 2.107 767 Q HA -0.015 4.325 4.340 -0.000 0.000 0.195 767 Q C 0.819 176.786 176.000 -0.056 0.000 0.964 767 Q CA 0.911 56.661 55.803 -0.088 0.000 0.833 767 Q CB 0.420 29.113 28.738 -0.074 0.000 0.910 767 Q HN 0.327 nan 8.270 nan 0.000 0.465 768 N N 0.258 118.931 118.700 -0.045 0.000 2.313 768 N HA 0.117 4.856 4.740 -0.000 0.000 0.207 768 N C 0.647 176.158 175.510 0.001 0.000 1.141 768 N CA 0.722 53.758 53.050 -0.023 0.000 0.830 768 N CB 0.822 39.295 38.487 -0.024 0.000 1.008 768 N HN 0.332 nan 8.380 nan 0.000 0.481 769 G N 1.424 110.231 108.800 0.011 0.000 2.578 769 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.284 769 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.284 769 G C -0.976 174.019 174.900 0.158 0.000 1.283 769 G CA 0.134 45.275 45.100 0.068 0.000 0.944 769 G HN 0.451 nan 8.290 nan 0.000 0.558 770 Y N 0.371 120.676 120.300 0.009 0.000 2.358 770 Y HA 0.477 5.027 4.550 -0.000 0.000 0.324 770 Y C 0.596 176.502 175.900 0.010 0.000 1.123 770 Y CA 0.754 58.861 58.100 0.012 0.000 1.067 770 Y CB 1.414 39.893 38.460 0.032 0.000 1.230 770 Y HN 1.368 nan 8.280 nan 0.000 0.429 771 E N 2.155 122.153 120.200 -0.335 0.000 3.586 771 E HA -0.386 3.964 4.350 -0.000 0.000 0.433 771 E C 0.549 177.115 176.600 -0.056 0.000 1.629 771 E CA 2.831 59.089 56.400 -0.236 0.000 1.590 771 E CB -0.457 29.032 29.700 -0.351 0.000 1.485 771 E HN 0.889 nan 8.360 nan 0.000 0.412 772 D N 0.099 120.490 120.400 -0.014 0.000 2.325 772 D HA 0.144 4.784 4.640 -0.000 0.000 0.225 772 D C 0.365 176.706 176.300 0.068 0.000 1.096 772 D CA 0.480 54.495 54.000 0.024 0.000 0.844 772 D CB -0.248 40.563 40.800 0.017 0.000 0.925 772 D HN 0.369 nan 8.370 nan 0.000 0.513 773 V N -1.834 118.148 119.914 0.112 0.000 2.617 773 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 773 V C -0.272 175.877 176.094 0.092 0.000 1.048 773 V CA -1.145 61.226 62.300 0.119 0.000 0.964 773 V CB 1.568 33.492 31.823 0.169 0.000 1.004 773 V HN -0.057 nan 8.190 nan 0.000 0.466 774 D N 3.486 123.923 120.400 0.062 0.000 2.428 774 D HA 0.349 4.989 4.640 -0.000 0.000 0.221 774 D C 0.269 176.591 176.300 0.037 0.000 1.123 774 D CA -0.539 53.489 54.000 0.046 0.000 0.869 774 D CB 0.716 41.535 40.800 0.031 0.000 1.032 774 D HN 0.785 nan 8.370 nan 0.000 0.506 775 I N 1.766 122.373 120.570 0.062 0.000 2.278 775 I HA 0.165 4.335 4.170 -0.000 0.000 0.300 775 I C 0.798 176.948 176.117 0.054 0.000 1.174 775 I CA -0.478 60.866 61.300 0.074 0.000 1.347 775 I CB 0.483 38.572 38.000 0.149 0.000 1.473 775 I HN 0.300 nan 8.210 nan 0.000 0.595 776 M N 3.551 123.157 119.600 0.010 0.000 2.358 776 M HA 0.032 4.512 4.480 -0.000 0.000 0.264 776 M C 1.029 177.340 176.300 0.018 0.000 1.064 776 M CA 1.435 56.736 55.300 0.001 0.000 1.093 776 M CB -0.271 32.304 32.600 -0.041 0.000 1.401 776 M HN 0.691 nan 8.290 nan 0.000 0.440 777 R N -0.656 119.864 120.500 0.033 0.000 2.634 777 R HA 0.360 4.700 4.340 -0.000 0.000 0.263 777 R C -2.128 174.243 176.300 0.118 0.000 1.060 777 R CA -0.483 55.652 56.100 0.059 0.000 0.898 777 R CB 1.451 31.760 30.300 0.015 0.000 1.253 777 R HN 0.112 nan 8.270 nan 0.000 0.461 778 F N 3.577 123.509 119.950 -0.031 0.000 2.753 778 F HA 0.250 4.776 4.527 -0.000 0.000 0.379 778 F C -0.688 175.078 175.800 -0.057 0.000 1.419 778 F CA -0.592 57.377 58.000 -0.053 0.000 1.113 778 F CB 0.756 39.718 39.000 -0.064 0.000 2.071 778 F HN 0.391 nan 8.300 nan 0.000 0.563 779 E N 4.054 124.329 120.200 0.125 0.000 2.343 779 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 779 E C -0.326 176.334 176.600 0.100 0.000 1.047 779 E CA -0.386 56.079 56.400 0.109 0.000 0.874 779 E CB 2.810 32.547 29.700 0.061 0.000 1.033 779 E HN 0.619 nan 8.360 nan 0.000 0.409 780 I N -0.059 120.576 120.570 0.108 0.000 2.563 780 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 780 I C -0.443 175.746 176.117 0.120 0.000 1.123 780 I CA -0.300 61.067 61.300 0.112 0.000 1.059 780 I CB 1.995 40.009 38.000 0.023 0.000 1.229 780 I HN 0.435 nan 8.210 nan 0.000 0.442 781 T N 2.859 117.514 114.554 0.169 0.000 3.057 781 T HA 0.209 4.559 4.350 -0.000 0.000 0.312 781 T C 1.114 175.915 174.700 0.168 0.000 1.227 781 T CA 0.747 62.924 62.100 0.127 0.000 0.929 781 T CB 1.579 70.504 68.868 0.096 0.000 1.986 781 T HN 0.705 nan 8.240 nan 0.000 0.579 782 S N -1.634 114.095 115.700 0.049 0.000 2.387 782 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 782 S C 1.313 175.908 174.600 -0.009 0.000 1.026 782 S CA 1.415 59.566 58.200 -0.082 0.000 0.972 782 S CB -0.487 62.488 63.200 -0.376 0.000 0.814 782 S HN 0.760 nan 8.310 nan 0.000 0.477 783 H N -1.018 118.201 119.070 0.248 0.000 3.535 783 H HA 0.429 4.985 4.556 -0.000 0.000 0.260 783 H C 0.021 175.486 175.328 0.229 0.000 1.173 783 H CA -0.393 55.772 56.048 0.195 0.000 1.168 783 H CB 0.906 30.754 29.762 0.144 0.000 1.568 783 H HN 0.281 nan 8.280 nan 0.000 0.602 784 E N 0.674 121.114 120.200 0.400 0.000 2.339 784 E HA 0.519 4.869 4.350 -0.000 0.000 0.262 784 E C -1.246 175.661 176.600 0.511 0.000 0.934 784 E CA -1.045 55.570 56.400 0.358 0.000 0.802 784 E CB 3.234 33.023 29.700 0.149 0.000 1.275 784 E HN 0.089 nan 8.360 nan 0.000 0.427 785 C N 1.507 121.084 119.300 0.462 0.000 2.891 785 C HA 0.654 5.114 4.460 -0.000 0.000 0.342 785 C C -2.175 172.905 174.990 0.151 0.000 1.126 785 C CA -0.566 58.647 59.018 0.324 0.000 1.322 785 C CB 0.430 28.432 27.740 0.437 0.000 1.763 785 C HN 0.671 nan 8.230 nan 0.000 0.491 786 L N 6.996 128.215 121.223 -0.008 0.000 2.406 786 L HA 0.775 5.115 4.340 -0.000 0.000 0.270 786 L C -0.952 175.799 176.870 -0.197 0.000 0.982 786 L CA -0.220 54.593 54.840 -0.045 0.000 0.843 786 L CB 1.146 43.206 42.059 0.002 0.000 1.225 786 L HN 0.708 nan 8.230 nan 0.000 0.412 787 I N 3.584 124.004 120.570 -0.250 0.000 2.493 787 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 787 I C -0.455 175.551 176.117 -0.185 0.000 0.998 787 I CA -0.625 60.448 61.300 -0.378 0.000 1.137 787 I CB 2.092 39.758 38.000 -0.557 0.000 1.310 787 I HN 0.596 nan 8.210 nan 0.000 0.445 788 E N 6.244 126.345 120.200 -0.165 0.000 2.241 788 E HA 0.599 4.949 4.350 -0.000 0.000 0.263 788 E C -1.562 174.923 176.600 -0.193 0.000 0.882 788 E CA -0.492 55.767 56.400 -0.234 0.000 0.769 788 E CB 1.897 31.480 29.700 -0.194 0.000 1.185 788 E HN 0.468 nan 8.360 nan 0.000 0.415 789 I N 3.030 123.455 120.570 -0.242 0.000 2.498 789 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 789 I C 0.296 176.316 176.117 -0.161 0.000 1.032 789 I CA -0.854 60.362 61.300 -0.140 0.000 1.073 789 I CB 2.166 40.115 38.000 -0.084 0.000 1.251 789 I HN 0.524 nan 8.210 nan 0.000 0.426 790 G N 5.817 114.562 108.800 -0.092 0.000 2.400 790 G HA2 0.775 4.735 3.960 -0.000 0.000 0.333 790 G HA3 0.775 4.735 3.960 -0.000 0.000 0.333 790 G C -1.316 173.577 174.900 -0.012 0.000 1.143 790 G CA -0.306 44.754 45.100 -0.066 0.000 0.914 790 G HN 0.292 nan 8.290 nan 0.000 0.480 791 L N 0.731 121.951 121.223 -0.005 0.000 2.376 791 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 791 L C -0.674 176.228 176.870 0.053 0.000 1.013 791 L CA -0.646 54.216 54.840 0.037 0.000 0.822 791 L CB 2.625 44.699 42.059 0.025 0.000 1.388 791 L HN 0.512 nan 8.230 nan 0.000 0.413 792 D N 0.000 120.481 120.400 0.135 0.000 6.856 792 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 792 D CA 0.000 54.099 54.000 0.164 0.000 0.868 792 D CB 0.000 40.860 40.800 0.101 0.000 0.688 792 D HN 0.000 nan 8.370 nan 0.000 0.683