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 2vsx_1_F DATA FIRST_RESID 577 DATA SEQUENCE NRWVPKXXXX XXXXXXXXXX KTELLDKDEV ERKMKSLLNK LTLEMFDAIS DATA SEQUENCE SEILAIANIS VWETNGETLK AVIEQIFLKA CDEPHWSSMY AQLCGKVVKE DATA SEQUENCE LNPDITDETX XXKTGPKLVL HYLVARCHAE FDKGWTDKLP XXXXXXXXXX DATA SEQUENCE XXXSEEYYAA ASAKRRGLGL VRFIGFLYRL NLLTGKMMFE CFRRLMKDLT DATA SEQUENCE DSPSEETLES VVELLNTVGE QFETDSXXXX XXXXXGSQLL DSLFGILDNI DATA SEQUENCE IQTAKISSRI KFKLIDIKEL RHDKNW 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 577 N HA 0.000 nan 4.740 nan 0.000 0.220 577 N C 0.000 175.541 175.510 0.052 0.000 1.280 577 N CA 0.000 53.071 53.050 0.035 0.000 0.885 577 N CB 0.000 38.508 38.487 0.035 0.000 1.341 578 R N -1.183 119.358 120.500 0.067 0.000 3.142 578 R HA 0.729 5.069 4.340 -0.000 0.000 0.260 578 R C -1.678 174.726 176.300 0.174 0.000 1.129 578 R CA -0.543 55.623 56.100 0.110 0.000 0.976 578 R CB 1.248 31.602 30.300 0.091 0.000 1.396 578 R HN 0.700 nan 8.270 nan 0.000 0.434 579 W N 0.871 122.171 121.300 0.001 0.000 2.606 579 W HA 0.670 5.330 4.660 -0.000 0.000 0.332 579 W C -1.397 175.122 176.519 0.001 0.000 1.052 579 W CA -0.368 56.978 57.345 0.001 0.000 1.223 579 W CB 1.491 30.951 29.460 0.001 0.000 1.383 579 W HN 0.145 nan 8.180 nan 0.000 0.524 580 V N 7.312 126.776 119.914 -0.751 0.000 2.623 580 V HA 0.388 4.507 4.120 -0.000 0.000 0.304 580 V C -1.894 173.557 176.094 -1.072 0.000 1.054 580 V CA -1.651 60.242 62.300 -0.679 0.000 0.882 580 V CB 1.635 33.254 31.823 -0.339 0.000 1.002 580 V HN 0.507 nan 8.190 nan 0.000 0.424 581 P HA 0.551 nan 4.420 nan 0.000 0.276 581 P C -0.015 177.091 177.300 -0.322 0.000 1.261 581 P CA -0.337 62.389 63.100 -0.623 0.000 0.800 581 P CB 0.526 32.044 31.700 -0.303 0.000 1.066 598 T N -1.932 112.603 114.554 -0.033 0.000 11.701 598 T HA -0.325 4.025 4.350 -0.000 0.000 0.417 598 T C 0.476 175.136 174.700 -0.066 0.000 1.459 598 T CA 2.201 64.259 62.100 -0.069 0.000 2.421 598 T CB -1.340 67.513 68.868 -0.024 0.000 2.867 598 T HN 1.278 nan 8.240 nan 0.000 0.931 599 E N 0.658 120.847 120.200 -0.017 0.000 2.195 599 E HA 0.746 5.096 4.350 -0.000 0.000 0.271 599 E C -0.860 175.749 176.600 0.015 0.000 0.923 599 E CA -1.031 55.365 56.400 -0.008 0.000 0.790 599 E CB 1.588 31.294 29.700 0.010 0.000 1.155 599 E HN 0.499 nan 8.360 nan 0.000 0.402 600 L N 4.327 125.553 121.223 0.005 0.000 2.303 600 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 600 L C -1.375 175.513 176.870 0.029 0.000 1.011 600 L CA -0.947 53.911 54.840 0.030 0.000 0.818 600 L CB 1.311 43.375 42.059 0.009 0.000 1.326 600 L HN 0.599 nan 8.230 nan 0.000 0.435 601 L N 1.948 123.195 121.223 0.041 0.000 2.464 601 L HA 0.370 4.709 4.340 -0.000 0.000 0.266 601 L C -1.189 175.701 176.870 0.033 0.000 0.965 601 L CA -0.979 53.880 54.840 0.032 0.000 0.833 601 L CB 2.090 44.170 42.059 0.035 0.000 1.296 601 L HN 0.602 nan 8.230 nan 0.000 0.405 602 D N 1.914 122.328 120.400 0.024 0.000 2.433 602 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 602 D C 0.654 176.969 176.300 0.024 0.000 1.226 602 D CA -0.496 53.517 54.000 0.023 0.000 1.015 602 D CB 1.101 41.910 40.800 0.015 0.000 1.091 602 D HN 0.366 nan 8.370 nan 0.000 0.527 603 K N -0.670 119.743 120.400 0.022 0.000 2.059 603 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 603 K C 1.510 178.122 176.600 0.021 0.000 1.050 603 K CA 2.076 58.377 56.287 0.022 0.000 0.927 603 K CB -0.216 32.295 32.500 0.019 0.000 0.714 603 K HN 0.447 nan 8.250 nan 0.000 0.447 604 D N 0.755 121.166 120.400 0.019 0.000 2.084 604 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 604 D C 1.638 177.951 176.300 0.021 0.000 0.985 604 D CA 1.322 55.334 54.000 0.020 0.000 0.826 604 D CB 0.071 40.881 40.800 0.016 0.000 0.978 604 D HN 0.188 nan 8.370 nan 0.000 0.456 605 E N -0.516 119.695 120.200 0.018 0.000 2.160 605 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 605 E C 2.237 178.851 176.600 0.022 0.000 0.991 605 E CA 0.652 57.063 56.400 0.019 0.000 0.810 605 E CB 0.150 29.860 29.700 0.015 0.000 0.742 605 E HN 0.166 nan 8.360 nan 0.000 0.466 606 V N 1.314 121.242 119.914 0.025 0.000 2.358 606 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 606 V C 2.007 178.116 176.094 0.024 0.000 1.047 606 V CA 1.781 64.097 62.300 0.027 0.000 1.035 606 V CB -0.345 31.497 31.823 0.032 0.000 0.658 606 V HN 0.239 nan 8.190 nan 0.000 0.452 607 E N -0.155 120.060 120.200 0.023 0.000 2.072 607 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 607 E C 2.468 179.083 176.600 0.023 0.000 0.985 607 E CA 1.071 57.484 56.400 0.021 0.000 0.801 607 E CB -0.161 29.553 29.700 0.022 0.000 0.750 607 E HN 0.546 nan 8.360 nan 0.000 0.452 608 R N 0.981 121.498 120.500 0.029 0.000 2.075 608 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 608 R C 2.294 178.611 176.300 0.028 0.000 1.126 608 R CA 1.059 57.180 56.100 0.036 0.000 0.963 608 R CB -0.150 30.175 30.300 0.041 0.000 0.858 608 R HN 0.041 nan 8.270 nan 0.000 0.435 609 K N -0.105 120.309 120.400 0.022 0.000 2.097 609 K HA -0.023 4.296 4.320 -0.000 0.000 0.205 609 K C 2.118 178.724 176.600 0.010 0.000 1.050 609 K CA 0.980 57.277 56.287 0.016 0.000 0.938 609 K CB 0.037 32.547 32.500 0.016 0.000 0.718 609 K HN 0.087 nan 8.250 nan 0.000 0.442 610 M N 1.060 120.667 119.600 0.012 0.000 2.200 610 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 610 M C 1.809 178.110 176.300 0.000 0.000 1.066 610 M CA 1.479 56.782 55.300 0.006 0.000 1.127 610 M CB -0.506 32.099 32.600 0.010 0.000 1.379 610 M HN 0.052 nan 8.290 nan 0.000 0.420 611 K N -0.403 119.999 120.400 0.004 0.000 2.009 611 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 611 K C 2.280 178.879 176.600 -0.001 0.000 1.049 611 K CA 1.869 58.156 56.287 0.001 0.000 0.929 611 K CB -0.408 32.098 32.500 0.010 0.000 0.714 611 K HN 0.197 nan 8.250 nan 0.000 0.440 612 S N 1.067 116.769 115.700 0.005 0.000 2.365 612 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 612 S C 1.973 176.564 174.600 -0.015 0.000 1.039 612 S CA 1.133 59.332 58.200 -0.001 0.000 1.033 612 S CB -0.203 63.001 63.200 0.008 0.000 0.887 612 S HN 0.203 nan 8.310 nan 0.000 0.447 613 L N 0.642 121.855 121.223 -0.015 0.000 2.056 613 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 613 L C 2.271 179.123 176.870 -0.030 0.000 1.078 613 L CA 0.966 55.789 54.840 -0.029 0.000 0.749 613 L CB -0.397 41.645 42.059 -0.027 0.000 0.901 613 L HN 0.333 nan 8.230 nan 0.000 0.433 614 L N -0.455 120.765 121.223 -0.005 0.000 2.376 614 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 614 L C 1.893 178.775 176.870 0.020 0.000 1.133 614 L CA 0.368 55.234 54.840 0.043 0.000 0.816 614 L CB -0.450 41.621 42.059 0.021 0.000 0.933 614 L HN 0.311 nan 8.230 nan 0.000 0.449 615 N N 0.241 118.927 118.700 -0.023 0.000 2.416 615 N HA -0.070 4.670 4.740 -0.000 0.000 0.177 615 N C 1.459 176.907 175.510 -0.103 0.000 1.036 615 N CA 0.886 53.905 53.050 -0.051 0.000 0.901 615 N CB 0.192 38.661 38.487 -0.029 0.000 0.976 615 N HN 0.350 nan 8.380 nan 0.000 0.444 616 K N -0.147 120.194 120.400 -0.098 0.000 2.361 616 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 616 K C 0.037 176.537 176.600 -0.166 0.000 1.032 616 K CA -0.355 55.864 56.287 -0.114 0.000 1.048 616 K CB 0.440 32.895 32.500 -0.075 0.000 0.842 616 K HN -0.039 nan 8.250 nan 0.000 0.526 617 L N 2.998 124.104 121.223 -0.196 0.000 2.654 617 L HA -0.030 4.310 4.340 -0.000 0.000 0.271 617 L C 0.049 176.701 176.870 -0.363 0.000 1.169 617 L CA 1.033 55.725 54.840 -0.246 0.000 0.947 617 L CB -0.288 41.631 42.059 -0.233 0.000 1.232 617 L HN 0.172 nan 8.230 nan 0.000 0.486 618 T N 1.284 115.712 114.554 -0.210 0.000 2.887 618 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 618 T C 0.567 175.263 174.700 -0.007 0.000 1.087 618 T CA -0.800 61.193 62.100 -0.179 0.000 1.009 618 T CB 0.907 69.704 68.868 -0.119 0.000 1.203 618 T HN 0.364 nan 8.240 nan 0.000 0.518 619 L N 0.471 121.697 121.223 0.005 0.000 2.275 619 L HA 0.195 4.535 4.340 -0.000 0.000 0.215 619 L C 2.349 179.242 176.870 0.038 0.000 1.119 619 L CA 1.858 56.709 54.840 0.019 0.000 0.790 619 L CB -0.947 41.106 42.059 -0.011 0.000 0.919 619 L HN 0.951 nan 8.230 nan 0.000 0.443 620 E N -1.147 119.073 120.200 0.032 0.000 2.060 620 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 620 E C 1.331 177.959 176.600 0.046 0.000 0.974 620 E CA 0.658 57.076 56.400 0.030 0.000 0.808 620 E CB 0.043 29.752 29.700 0.016 0.000 0.768 620 E HN 0.324 nan 8.360 nan 0.000 0.453 621 M N 0.909 120.529 119.600 0.033 0.000 2.551 621 M HA 0.103 4.582 4.480 -0.000 0.000 0.252 621 M C 0.861 177.181 176.300 0.034 0.000 1.219 621 M CA -0.016 55.295 55.300 0.019 0.000 0.978 621 M CB -0.627 31.960 32.600 -0.022 0.000 1.533 621 M HN 0.154 nan 8.290 nan 0.000 0.474 622 F N 2.398 122.310 119.950 -0.062 0.000 2.010 622 F HA -0.251 4.276 4.527 -0.000 0.000 0.296 622 F C 1.848 177.625 175.800 -0.038 0.000 1.146 622 F CA 2.134 60.097 58.000 -0.062 0.000 1.181 622 F CB 0.017 38.980 39.000 -0.062 0.000 0.965 622 F HN 0.229 nan 8.300 nan 0.000 0.480 623 D N 0.422 120.970 120.400 0.246 0.000 2.190 623 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 623 D C 2.203 178.490 176.300 -0.021 0.000 0.992 623 D CA 1.512 55.583 54.000 0.119 0.000 0.854 623 D CB -0.597 40.293 40.800 0.150 0.000 0.936 623 D HN 0.423 nan 8.370 nan 0.000 0.462 624 A N 0.330 123.137 122.820 -0.022 0.000 1.897 624 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 624 A C 2.344 179.882 177.584 -0.075 0.000 1.181 624 A CA 0.652 52.667 52.037 -0.036 0.000 0.620 624 A CB -0.396 18.593 19.000 -0.019 0.000 0.821 624 A HN 0.172 nan 8.150 nan 0.000 0.443 625 I N 0.415 120.913 120.570 -0.121 0.000 2.584 625 I HA -0.145 4.024 4.170 -0.000 0.000 0.255 625 I C 2.664 178.665 176.117 -0.193 0.000 1.145 625 I CA 1.212 62.428 61.300 -0.141 0.000 1.462 625 I CB -0.098 37.814 38.000 -0.147 0.000 1.102 625 I HN 0.448 nan 8.210 nan 0.000 0.433 626 S N 0.317 115.819 115.700 -0.331 0.000 2.447 626 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 626 S C 2.078 176.571 174.600 -0.178 0.000 1.006 626 S CA 1.101 59.083 58.200 -0.363 0.000 0.957 626 S CB -0.590 62.171 63.200 -0.731 0.000 0.773 626 S HN 0.532 nan 8.310 nan 0.000 0.507 627 S N 1.773 117.398 115.700 -0.126 0.000 2.414 627 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 627 S C 1.734 176.307 174.600 -0.045 0.000 1.022 627 S CA 0.542 58.705 58.200 -0.061 0.000 0.958 627 S CB -0.521 62.657 63.200 -0.037 0.000 0.797 627 S HN 0.635 nan 8.310 nan 0.000 0.493 628 E N 1.100 121.268 120.200 -0.052 0.000 2.152 628 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 628 E C 1.940 178.523 176.600 -0.028 0.000 0.983 628 E CA 0.999 57.380 56.400 -0.032 0.000 0.818 628 E CB -0.293 29.387 29.700 -0.033 0.000 0.758 628 E HN 0.581 nan 8.360 nan 0.000 0.467 629 I N 0.867 121.409 120.570 -0.045 0.000 2.394 629 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 629 I C 2.392 178.501 176.117 -0.014 0.000 1.136 629 I CA 0.453 61.736 61.300 -0.028 0.000 1.425 629 I CB -0.046 37.928 38.000 -0.043 0.000 1.079 629 I HN 0.116 nan 8.210 nan 0.000 0.425 630 L N 1.128 122.337 121.223 -0.023 0.000 2.141 630 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 630 L C 2.470 179.338 176.870 -0.003 0.000 1.094 630 L CA 1.746 56.579 54.840 -0.012 0.000 0.763 630 L CB -0.600 41.448 42.059 -0.017 0.000 0.908 630 L HN 0.155 nan 8.230 nan 0.000 0.437 631 A N -0.676 122.143 122.820 -0.000 0.000 2.015 631 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 631 A C 2.191 179.791 177.584 0.026 0.000 1.163 631 A CA 1.632 53.678 52.037 0.014 0.000 0.646 631 A CB -0.676 18.333 19.000 0.015 0.000 0.806 631 A HN 0.505 nan 8.150 nan 0.000 0.448 632 I N -0.811 119.772 120.570 0.022 0.000 2.584 632 I HA -0.112 4.058 4.170 -0.000 0.000 0.255 632 I C 2.768 178.906 176.117 0.035 0.000 1.145 632 I CA 0.829 62.148 61.300 0.032 0.000 1.462 632 I CB -0.205 37.811 38.000 0.027 0.000 1.102 632 I HN 0.314 nan 8.210 nan 0.000 0.433 633 A N 0.743 123.578 122.820 0.024 0.000 2.014 633 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 633 A C 1.822 179.405 177.584 -0.001 0.000 1.163 633 A CA 1.258 53.307 52.037 0.020 0.000 0.652 633 A CB -0.435 18.574 19.000 0.015 0.000 0.808 633 A HN 0.348 nan 8.150 nan 0.000 0.449 634 N N 0.013 118.709 118.700 -0.007 0.000 2.521 634 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 634 N C 1.242 176.728 175.510 -0.040 0.000 1.146 634 N CA 0.338 53.365 53.050 -0.040 0.000 0.893 634 N CB -0.246 38.220 38.487 -0.034 0.000 0.975 634 N HN 0.553 nan 8.380 nan 0.000 0.451 635 I N -0.011 120.576 120.570 0.029 0.000 2.454 635 I HA -0.185 3.984 4.170 -0.000 0.000 0.254 635 I C 1.477 177.625 176.117 0.052 0.000 1.156 635 I CA 0.727 62.089 61.300 0.103 0.000 1.433 635 I CB -0.096 37.978 38.000 0.125 0.000 1.082 635 I HN -0.007 nan 8.210 nan 0.000 0.432 636 S N 0.458 116.153 115.700 -0.008 0.000 2.547 636 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 636 S C 2.056 176.588 174.600 -0.114 0.000 0.980 636 S CA 0.983 59.173 58.200 -0.017 0.000 0.941 636 S CB -0.313 62.887 63.200 0.000 0.000 0.763 636 S HN 0.514 nan 8.310 nan 0.000 0.532 637 V N -1.866 117.869 119.914 -0.298 0.000 2.626 637 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 637 V C 1.047 176.822 176.094 -0.532 0.000 1.067 637 V CA 0.945 62.923 62.300 -0.536 0.000 1.081 637 V CB -0.906 30.381 31.823 -0.893 0.000 0.686 637 V HN 0.692 nan 8.190 nan 0.000 0.468 638 W N 0.914 122.220 121.300 0.010 0.000 3.151 638 W HA 0.574 5.234 4.660 -0.000 0.000 0.424 638 W C 0.503 177.030 176.519 0.014 0.000 1.012 638 W CA -0.602 56.749 57.345 0.010 0.000 2.018 638 W CB 0.022 29.487 29.460 0.008 0.000 1.087 638 W HN 0.259 nan 8.180 nan 0.000 0.740 639 E N -0.737 119.542 120.200 0.132 0.000 2.369 639 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 639 E C 0.241 176.879 176.600 0.063 0.000 0.909 639 E CA -0.462 55.998 56.400 0.101 0.000 0.775 639 E CB 2.384 32.136 29.700 0.087 0.000 1.270 639 E HN -0.262 nan 8.360 nan 0.000 0.445 640 T N 0.293 114.883 114.554 0.061 0.000 2.866 640 T HA -0.011 4.338 4.350 -0.000 0.000 0.250 640 T C 0.873 175.600 174.700 0.045 0.000 1.033 640 T CA 0.608 62.736 62.100 0.046 0.000 1.145 640 T CB -0.004 68.890 68.868 0.042 0.000 0.866 640 T HN 0.293 nan 8.240 nan 0.000 0.434 641 N N 0.914 119.645 118.700 0.052 0.000 2.279 641 N HA 0.235 4.975 4.740 -0.000 0.000 0.226 641 N C 0.919 176.483 175.510 0.090 0.000 1.126 641 N CA 0.136 53.221 53.050 0.059 0.000 0.846 641 N CB 0.388 38.900 38.487 0.041 0.000 1.050 641 N HN 0.478 nan 8.380 nan 0.000 0.502 642 G N 2.511 111.368 108.800 0.096 0.000 2.421 642 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.300 642 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.300 642 G C 1.155 176.143 174.900 0.147 0.000 0.974 642 G CA 0.790 45.969 45.100 0.131 0.000 1.062 642 G HN 0.484 nan 8.290 nan 0.000 0.514 643 E N -0.638 119.618 120.200 0.093 0.000 2.106 643 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 643 E C 2.064 178.710 176.600 0.077 0.000 0.984 643 E CA 1.623 58.065 56.400 0.069 0.000 0.806 643 E CB -0.880 28.848 29.700 0.047 0.000 0.750 643 E HN 0.405 nan 8.360 nan 0.000 0.458 644 T N 1.998 116.601 114.554 0.082 0.000 2.737 644 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 644 T C 1.837 176.594 174.700 0.094 0.000 1.038 644 T CA 1.174 63.320 62.100 0.076 0.000 1.144 644 T CB -0.320 68.591 68.868 0.072 0.000 0.866 644 T HN 0.063 nan 8.240 nan 0.000 0.434 645 L N 1.504 122.800 121.223 0.122 0.000 2.042 645 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 645 L C 2.135 179.152 176.870 0.245 0.000 1.076 645 L CA 1.831 56.763 54.840 0.153 0.000 0.749 645 L CB -0.606 41.525 42.059 0.121 0.000 0.893 645 L HN 0.114 nan 8.230 nan 0.000 0.432 646 K N -0.540 120.029 120.400 0.283 0.000 2.074 646 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 646 K C 2.060 178.698 176.600 0.064 0.000 1.048 646 K CA 1.503 57.870 56.287 0.133 0.000 0.926 646 K CB -0.430 32.039 32.500 -0.052 0.000 0.713 646 K HN 0.518 nan 8.250 nan 0.000 0.444 647 A N 0.896 123.754 122.820 0.062 0.000 1.898 647 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 647 A C 2.369 179.985 177.584 0.052 0.000 1.181 647 A CA 1.163 53.223 52.037 0.039 0.000 0.620 647 A CB -0.544 18.478 19.000 0.036 0.000 0.819 647 A HN 0.062 nan 8.150 nan 0.000 0.442 648 V N 0.829 120.788 119.914 0.075 0.000 2.287 648 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 648 V C 2.434 178.591 176.094 0.105 0.000 1.053 648 V CA 1.877 64.224 62.300 0.078 0.000 1.027 648 V CB -0.710 31.161 31.823 0.079 0.000 0.646 648 V HN 0.520 nan 8.190 nan 0.000 0.447 649 I N 0.064 120.716 120.570 0.136 0.000 2.286 649 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 649 I C 2.512 178.702 176.117 0.120 0.000 1.115 649 I CA 1.776 63.180 61.300 0.173 0.000 1.392 649 I CB -1.214 36.888 38.000 0.169 0.000 1.065 649 I HN 0.537 nan 8.210 nan 0.000 0.418 650 E N 0.947 121.165 120.200 0.030 0.000 2.031 650 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 650 E C 2.163 178.796 176.600 0.055 0.000 0.994 650 E CA 1.353 57.749 56.400 -0.006 0.000 0.800 650 E CB 0.021 29.707 29.700 -0.023 0.000 0.752 650 E HN 0.545 nan 8.360 nan 0.000 0.447 651 Q N 0.068 119.891 119.800 0.039 0.000 2.124 651 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 651 Q C 2.384 178.363 176.000 -0.036 0.000 0.977 651 Q CA 1.262 57.067 55.803 0.003 0.000 0.850 651 Q CB -0.068 28.669 28.738 -0.001 0.000 0.901 651 Q HN 0.439 nan 8.270 nan 0.000 0.429 652 I N -0.063 120.518 120.570 0.017 0.000 2.179 652 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 652 I C 1.933 177.920 176.117 -0.218 0.000 1.088 652 I CA 1.352 62.609 61.300 -0.071 0.000 1.357 652 I CB -0.294 37.772 38.000 0.111 0.000 1.051 652 I HN 0.137 nan 8.210 nan 0.000 0.409 653 F N 0.756 120.567 119.950 -0.232 0.000 2.095 653 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 653 F C 2.407 178.017 175.800 -0.316 0.000 1.104 653 F CA 1.260 59.083 58.000 -0.295 0.000 1.232 653 F CB -0.297 38.690 39.000 -0.023 0.000 0.987 653 F HN -0.045 nan 8.300 nan 0.000 0.475 654 L N -0.423 120.790 121.223 -0.018 0.000 2.042 654 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 654 L C 2.576 179.330 176.870 -0.194 0.000 1.076 654 L CA 1.193 55.986 54.840 -0.079 0.000 0.749 654 L CB -0.656 41.377 42.059 -0.043 0.000 0.893 654 L HN 0.053 nan 8.230 nan 0.000 0.432 655 K N 0.362 120.571 120.400 -0.319 0.000 2.002 655 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 655 K C 2.140 178.400 176.600 -0.568 0.000 1.048 655 K CA 1.626 57.627 56.287 -0.475 0.000 0.930 655 K CB -0.430 31.611 32.500 -0.765 0.000 0.714 655 K HN 0.267 nan 8.250 nan 0.000 0.438 656 A N 0.337 122.670 122.820 -0.812 0.000 2.070 656 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 656 A C 2.430 179.824 177.584 -0.316 0.000 1.159 656 A CA 1.617 53.263 52.037 -0.652 0.000 0.656 656 A CB -0.675 17.464 19.000 -1.435 0.000 0.800 656 A HN 0.425 nan 8.150 nan 0.000 0.453 657 C N -1.024 118.105 119.300 -0.284 0.000 2.533 657 C HA 0.101 4.561 4.460 -0.000 0.000 0.272 657 C C 1.641 176.573 174.990 -0.097 0.000 1.371 657 C CA 0.423 59.352 59.018 -0.147 0.000 1.758 657 C CB -0.625 27.046 27.740 -0.114 0.000 1.972 657 C HN 0.552 nan 8.230 nan 0.000 0.522 658 D N 0.707 121.056 120.400 -0.086 0.000 2.367 658 D HA 0.042 4.682 4.640 -0.000 0.000 0.207 658 D C 0.449 176.765 176.300 0.026 0.000 1.034 658 D CA 0.656 54.633 54.000 -0.038 0.000 0.861 658 D CB 0.031 40.809 40.800 -0.037 0.000 0.943 658 D HN 0.605 nan 8.370 nan 0.000 0.515 659 E N 0.405 120.652 120.200 0.078 0.000 3.386 659 E HA 0.153 4.503 4.350 -0.000 0.000 0.236 659 E C -2.097 174.635 176.600 0.221 0.000 1.227 659 E CA -1.306 55.221 56.400 0.211 0.000 0.970 659 E CB 1.749 31.739 29.700 0.484 0.000 1.343 659 E HN -0.080 nan 8.360 nan 0.000 0.397 660 P HA -0.184 nan 4.420 nan 0.000 0.221 660 P C 0.984 178.333 177.300 0.081 0.000 1.145 660 P CA 1.052 64.219 63.100 0.110 0.000 0.795 660 P CB 0.117 31.849 31.700 0.053 0.000 0.775 661 H N -2.202 116.782 119.070 -0.143 0.000 2.521 661 H HA -0.075 4.480 4.556 -0.001 0.000 0.286 661 H C 0.680 175.746 175.328 -0.437 0.000 1.034 661 H CA 1.246 57.065 56.048 -0.382 0.000 1.278 661 H CB -0.123 29.207 29.762 -0.719 0.000 1.386 661 H HN 0.168 nan 8.280 nan 0.000 0.567 662 W N -0.464 120.860 121.300 0.040 0.000 2.846 662 W HA 0.296 4.956 4.660 -0.000 0.000 0.391 662 W C 1.565 178.017 176.519 -0.112 0.000 1.011 662 W CA -0.203 57.060 57.345 -0.138 0.000 1.832 662 W CB -0.029 29.278 29.460 -0.256 0.000 1.151 662 W HN 0.127 nan 8.180 nan 0.000 0.582 663 S N 0.951 116.762 115.700 0.184 0.000 2.374 663 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 663 S C 2.150 176.741 174.600 -0.015 0.000 1.037 663 S CA 2.475 60.854 58.200 0.299 0.000 1.024 663 S CB -0.159 63.353 63.200 0.521 0.000 0.861 663 S HN 0.360 nan 8.310 nan 0.000 0.456 664 S N 1.133 116.340 115.700 -0.822 0.000 2.383 664 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 664 S C 1.838 176.257 174.600 -0.302 0.000 1.026 664 S CA 1.175 58.751 58.200 -1.041 0.000 0.981 664 S CB -0.435 61.993 63.200 -1.286 0.000 0.818 664 S HN 0.544 nan 8.310 nan 0.000 0.472 665 M N -0.076 119.414 119.600 -0.184 0.000 2.123 665 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 665 M C 1.740 178.087 176.300 0.078 0.000 1.069 665 M CA 1.454 56.708 55.300 -0.076 0.000 1.133 665 M CB -0.248 32.278 32.600 -0.124 0.000 1.356 665 M HN 0.284 nan 8.290 nan 0.000 0.415 666 Y N 0.513 120.912 120.300 0.165 0.000 2.256 666 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 666 Y C 2.647 178.742 175.900 0.325 0.000 1.155 666 Y CA 1.421 59.630 58.100 0.183 0.000 1.203 666 Y CB -1.335 37.154 38.460 0.049 0.000 0.980 666 Y HN 0.388 nan 8.280 nan 0.000 0.530 667 A N -0.197 122.916 122.820 0.488 0.000 1.933 667 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 667 A C 2.133 179.844 177.584 0.213 0.000 1.175 667 A CA 1.669 53.897 52.037 0.319 0.000 0.628 667 A CB -0.596 18.499 19.000 0.159 0.000 0.814 667 A HN 0.534 nan 8.150 nan 0.000 0.444 668 Q N -1.148 118.768 119.800 0.194 0.000 2.172 668 Q HA -0.092 4.247 4.340 -0.000 0.000 0.200 668 Q C 2.012 178.228 176.000 0.359 0.000 0.964 668 Q CA 1.149 57.072 55.803 0.201 0.000 0.855 668 Q CB -0.284 28.490 28.738 0.059 0.000 0.918 668 Q HN 0.595 nan 8.270 nan 0.000 0.444 669 L N 0.268 121.726 121.223 0.392 0.000 2.083 669 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 669 L C 2.015 179.000 176.870 0.192 0.000 1.083 669 L CA 1.709 56.688 54.840 0.231 0.000 0.752 669 L CB -0.591 41.560 42.059 0.154 0.000 0.899 669 L HN 0.218 nan 8.230 nan 0.000 0.433 670 C N -0.074 119.368 119.300 0.237 0.000 2.440 670 C HA 0.021 4.481 4.460 -0.000 0.000 0.278 670 C C 2.786 177.866 174.990 0.150 0.000 1.295 670 C CA 0.491 59.636 59.018 0.211 0.000 1.738 670 C CB -1.921 25.977 27.740 0.264 0.000 1.987 670 C HN 0.749 nan 8.230 nan 0.000 0.492 671 G N 0.379 109.265 108.800 0.143 0.000 2.442 671 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 671 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 671 G C 1.656 176.615 174.900 0.098 0.000 1.141 671 G CA 1.152 46.313 45.100 0.103 0.000 0.763 671 G HN 0.651 nan 8.290 nan 0.000 0.554 672 K N -0.001 120.476 120.400 0.128 0.000 2.062 672 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 672 K C 2.535 179.172 176.600 0.061 0.000 1.051 672 K CA 0.939 57.288 56.287 0.103 0.000 0.941 672 K CB -0.197 32.379 32.500 0.127 0.000 0.719 672 K HN 0.150 nan 8.250 nan 0.000 0.440 673 V N 1.008 120.960 119.914 0.063 0.000 2.343 673 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 673 V C 2.322 178.431 176.094 0.025 0.000 1.051 673 V CA 1.530 63.854 62.300 0.041 0.000 1.036 673 V CB -0.161 31.698 31.823 0.059 0.000 0.654 673 V HN 0.175 nan 8.190 nan 0.000 0.451 674 V N -0.343 119.594 119.914 0.040 0.000 2.343 674 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 674 V C 2.385 178.485 176.094 0.010 0.000 1.051 674 V CA 2.354 64.666 62.300 0.021 0.000 1.036 674 V CB -0.564 31.282 31.823 0.039 0.000 0.654 674 V HN 0.527 nan 8.190 nan 0.000 0.451 675 K N -0.318 120.095 120.400 0.022 0.000 2.167 675 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 675 K C 1.486 178.091 176.600 0.008 0.000 1.052 675 K CA 1.087 57.384 56.287 0.016 0.000 0.956 675 K CB 0.138 32.654 32.500 0.027 0.000 0.735 675 K HN 0.524 nan 8.250 nan 0.000 0.451 676 E N 0.545 120.750 120.200 0.008 0.000 2.624 676 E HA 0.050 4.400 4.350 -0.000 0.000 0.210 676 E C -0.759 175.833 176.600 -0.013 0.000 0.997 676 E CA -0.359 56.042 56.400 0.001 0.000 0.999 676 E CB 0.577 30.283 29.700 0.010 0.000 1.040 676 E HN 0.076 nan 8.360 nan 0.000 0.469 677 L N 1.852 123.061 121.223 -0.023 0.000 2.439 677 L HA 0.110 4.450 4.340 -0.000 0.000 0.269 677 L C 0.223 177.062 176.870 -0.053 0.000 1.179 677 L CA -0.090 54.725 54.840 -0.042 0.000 0.828 677 L CB 0.513 42.536 42.059 -0.060 0.000 1.106 677 L HN -0.083 nan 8.230 nan 0.000 0.467 678 N N 4.631 123.290 118.700 -0.068 0.000 2.427 678 N HA 0.080 4.820 4.740 -0.000 0.000 0.269 678 N C -1.965 173.490 175.510 -0.092 0.000 1.235 678 N CA -1.411 51.589 53.050 -0.084 0.000 0.934 678 N CB 1.041 39.459 38.487 -0.114 0.000 1.121 678 N HN 0.391 nan 8.380 nan 0.000 0.480 679 P HA -0.032 nan 4.420 nan 0.000 0.225 679 P C 0.079 177.329 177.300 -0.083 0.000 1.148 679 P CA 0.881 63.939 63.100 -0.070 0.000 0.779 679 P CB 0.352 32.021 31.700 -0.052 0.000 0.780 680 D N -0.861 119.476 120.400 -0.105 0.000 2.363 680 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 680 D C 0.770 176.984 176.300 -0.143 0.000 1.020 680 D CA 0.305 54.231 54.000 -0.122 0.000 0.892 680 D CB -0.239 40.470 40.800 -0.152 0.000 0.900 680 D HN 0.256 nan 8.370 nan 0.000 0.531 681 I N 1.617 122.104 120.570 -0.138 0.000 2.471 681 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 681 I C 0.786 176.847 176.117 -0.093 0.000 1.079 681 I CA 0.061 61.281 61.300 -0.134 0.000 1.398 681 I CB 0.733 38.653 38.000 -0.133 0.000 1.403 681 I HN -0.141 nan 8.210 nan 0.000 0.530 682 T N 1.299 115.810 114.554 -0.071 0.000 2.856 682 T HA 0.469 4.818 4.350 -0.000 0.000 0.283 682 T C -0.835 173.864 174.700 -0.001 0.000 1.008 682 T CA -0.881 61.197 62.100 -0.036 0.000 0.997 682 T CB 2.302 71.152 68.868 -0.030 0.000 0.992 682 T HN 0.459 nan 8.240 nan 0.000 0.454 683 D N 0.903 121.316 120.400 0.021 0.000 2.593 683 D HA 0.430 5.070 4.640 -0.000 0.000 0.251 683 D C 0.597 176.921 176.300 0.041 0.000 1.140 683 D CA -0.366 53.672 54.000 0.064 0.000 0.855 683 D CB 1.576 42.466 40.800 0.149 0.000 1.267 683 D HN 0.788 nan 8.370 nan 0.000 0.532 684 E N 2.162 122.384 120.200 0.035 0.000 2.335 684 E HA 0.227 4.577 4.350 -0.000 0.000 0.191 684 E C 0.643 177.253 176.600 0.016 0.000 1.150 684 E CA 0.497 56.910 56.400 0.021 0.000 1.001 684 E CB -0.630 29.081 29.700 0.020 0.000 1.127 684 E HN 0.557 nan 8.360 nan 0.000 0.462 690 T N -1.568 112.960 114.554 -0.043 0.000 2.864 690 T HA 0.843 5.193 4.350 -0.000 0.000 0.289 690 T C 0.732 175.393 174.700 -0.065 0.000 1.082 690 T CA 0.075 62.139 62.100 -0.059 0.000 1.009 690 T CB 1.826 70.661 68.868 -0.054 0.000 1.234 690 T HN 0.948 nan 8.240 nan 0.000 0.526 691 G N 1.587 110.338 108.800 -0.081 0.000 2.583 691 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.292 691 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.292 691 G C -1.778 173.075 174.900 -0.078 0.000 1.203 691 G CA 0.363 45.418 45.100 -0.075 0.000 0.987 691 G HN 0.791 nan 8.290 nan 0.000 0.554 692 P HA 0.034 nan 4.420 nan 0.000 0.214 692 P C 1.748 179.034 177.300 -0.023 0.000 1.162 692 P CA 2.087 65.167 63.100 -0.032 0.000 0.879 692 P CB -0.196 31.497 31.700 -0.013 0.000 0.786 693 K N -0.981 119.411 120.400 -0.013 0.000 2.218 693 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 693 K C 1.918 178.531 176.600 0.022 0.000 1.046 693 K CA 0.928 57.222 56.287 0.013 0.000 0.933 693 K CB -0.734 31.770 32.500 0.007 0.000 0.728 693 K HN 0.077 nan 8.250 nan 0.000 0.454 694 L N 0.375 121.572 121.223 -0.044 0.000 2.044 694 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 694 L C 1.942 178.703 176.870 -0.183 0.000 1.075 694 L CA 1.377 56.154 54.840 -0.104 0.000 0.747 694 L CB -0.163 41.763 42.059 -0.220 0.000 0.903 694 L HN -0.119 nan 8.230 nan 0.000 0.435 695 V N -0.593 119.196 119.914 -0.207 0.000 2.515 695 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 695 V C 2.519 178.658 176.094 0.075 0.000 1.058 695 V CA 1.446 63.661 62.300 -0.143 0.000 1.064 695 V CB -0.696 31.079 31.823 -0.080 0.000 0.675 695 V HN 0.336 nan 8.190 nan 0.000 0.461 696 L N -0.343 120.933 121.223 0.087 0.000 2.012 696 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 696 L C 2.583 179.564 176.870 0.185 0.000 1.073 696 L CA 2.176 57.091 54.840 0.126 0.000 0.748 696 L CB -1.021 41.097 42.059 0.100 0.000 0.891 696 L HN 0.427 nan 8.230 nan 0.000 0.431 697 H N -1.658 117.499 119.070 0.145 0.000 2.357 697 H HA -0.199 4.357 4.556 -0.000 0.000 0.301 697 H C 2.254 177.739 175.328 0.262 0.000 1.082 697 H CA 1.851 58.013 56.048 0.190 0.000 1.342 697 H CB 0.108 29.984 29.762 0.189 0.000 1.389 697 H HN 0.250 nan 8.280 nan 0.000 0.511 698 Y N 1.135 121.496 120.300 0.102 0.000 2.097 698 Y HA -0.228 4.321 4.550 -0.000 0.000 0.282 698 Y C 3.057 178.924 175.900 -0.055 0.000 1.152 698 Y CA 1.139 59.253 58.100 0.023 0.000 1.136 698 Y CB -0.919 37.574 38.460 0.054 0.000 0.975 698 Y HN 0.128 nan 8.280 nan 0.000 0.498 699 L N -1.245 120.099 121.223 0.201 0.000 2.013 699 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 699 L C 2.345 179.268 176.870 0.088 0.000 1.073 699 L CA 1.346 56.295 54.840 0.182 0.000 0.753 699 L CB -1.129 41.087 42.059 0.261 0.000 0.890 699 L HN 0.063 nan 8.230 nan 0.000 0.432 700 V N 0.079 120.019 119.914 0.042 0.000 2.295 700 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 700 V C 2.793 178.867 176.094 -0.033 0.000 1.049 700 V CA 1.887 64.180 62.300 -0.011 0.000 1.024 700 V CB -1.000 30.817 31.823 -0.010 0.000 0.648 700 V HN 0.497 nan 8.190 nan 0.000 0.447 701 A N 0.468 123.217 122.820 -0.118 0.000 1.883 701 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 701 A C 2.307 179.837 177.584 -0.090 0.000 1.186 701 A CA 2.271 54.251 52.037 -0.095 0.000 0.624 701 A CB -0.596 18.271 19.000 -0.222 0.000 0.822 701 A HN 0.447 nan 8.150 nan 0.000 0.444 702 R N -0.120 120.240 120.500 -0.233 0.000 2.152 702 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 702 R C 1.874 177.990 176.300 -0.307 0.000 1.117 702 R CA 1.949 57.796 56.100 -0.421 0.000 0.981 702 R CB -1.637 28.132 30.300 -0.886 0.000 0.870 702 R HN 0.571 nan 8.270 nan 0.000 0.451 703 C N -0.553 118.688 119.300 -0.099 0.000 2.473 703 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 703 C C 2.445 177.506 174.990 0.119 0.000 1.250 703 C CA 0.780 59.896 59.018 0.163 0.000 1.713 703 C CB -1.076 26.715 27.740 0.085 0.000 2.066 703 C HN 0.569 nan 8.230 nan 0.000 0.474 704 H N 0.850 119.967 119.070 0.078 0.000 2.321 704 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 704 H C 2.392 177.803 175.328 0.138 0.000 1.102 704 H CA 2.142 58.247 56.048 0.096 0.000 1.266 704 H CB -0.852 28.922 29.762 0.021 0.000 1.363 704 H HN 0.521 nan 8.280 nan 0.000 0.492 705 A N 1.621 124.553 122.820 0.186 0.000 1.841 705 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 705 A C 2.346 180.018 177.584 0.146 0.000 1.199 705 A CA 1.838 53.943 52.037 0.115 0.000 0.621 705 A CB -0.311 18.703 19.000 0.024 0.000 0.835 705 A HN 0.336 nan 8.150 nan 0.000 0.445 706 E N -1.068 119.228 120.200 0.160 0.000 2.160 706 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 706 E C 1.736 178.493 176.600 0.261 0.000 0.991 706 E CA 1.097 57.616 56.400 0.199 0.000 0.810 706 E CB -0.487 29.372 29.700 0.265 0.000 0.742 706 E HN 0.702 nan 8.360 nan 0.000 0.466 707 F N 2.136 122.189 119.950 0.172 0.000 2.206 707 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 707 F C 1.543 177.432 175.800 0.149 0.000 1.090 707 F CA 1.228 59.347 58.000 0.198 0.000 1.323 707 F CB 0.164 39.251 39.000 0.145 0.000 1.028 707 F HN -0.135 nan 8.300 nan 0.000 0.492 708 D N 0.308 120.863 120.400 0.260 0.000 2.218 708 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 708 D C 2.015 178.333 176.300 0.031 0.000 0.976 708 D CA 0.970 55.050 54.000 0.135 0.000 0.853 708 D CB -0.270 40.617 40.800 0.146 0.000 0.939 708 D HN 0.324 nan 8.370 nan 0.000 0.481 709 K N 0.380 120.812 120.400 0.054 0.000 2.160 709 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 709 K C 1.361 177.969 176.600 0.013 0.000 1.047 709 K CA 0.830 57.142 56.287 0.042 0.000 0.930 709 K CB -0.300 32.244 32.500 0.073 0.000 0.720 709 K HN 0.213 nan 8.250 nan 0.000 0.450 710 G N 1.046 109.823 108.800 -0.039 0.000 2.806 710 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 710 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 710 G C -0.569 174.403 174.900 0.120 0.000 1.387 710 G CA 0.116 45.109 45.100 -0.178 0.000 0.884 710 G HN 0.462 nan 8.290 nan 0.000 0.560 711 W N -2.860 118.347 121.300 -0.156 0.000 2.926 711 W HA 0.691 5.350 4.660 -0.000 0.000 0.361 711 W C -0.094 176.370 176.519 -0.093 0.000 1.195 711 W CA -0.325 56.952 57.345 -0.113 0.000 1.177 711 W CB 0.308 29.700 29.460 -0.114 0.000 1.453 711 W HN 1.421 nan 8.180 nan 0.000 0.571 712 T N -1.480 113.170 114.554 0.159 0.000 2.912 712 T HA 0.331 4.681 4.350 -0.000 0.000 0.288 712 T C -0.287 174.534 174.700 0.202 0.000 1.030 712 T CA 0.015 62.150 62.100 0.058 0.000 1.020 712 T CB 2.352 71.236 68.868 0.026 0.000 1.056 712 T HN 0.587 nan 8.240 nan 0.000 0.480 713 D N 1.064 121.534 120.400 0.117 0.000 2.146 713 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 713 D C 0.296 176.645 176.300 0.081 0.000 0.973 713 D CA 0.828 54.910 54.000 0.136 0.000 0.860 713 D CB 0.038 40.895 40.800 0.096 0.000 1.015 713 D HN 0.596 nan 8.370 nan 0.000 0.465 714 K N 0.695 121.127 120.400 0.054 0.000 2.351 714 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 714 K C -0.047 176.589 176.600 0.060 0.000 1.068 714 K CA -0.205 56.112 56.287 0.050 0.000 0.998 714 K CB 0.316 32.837 32.500 0.036 0.000 0.968 714 K HN 0.119 nan 8.250 nan 0.000 0.464 715 L N 2.784 124.052 121.223 0.075 0.000 2.307 715 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 715 L C -0.476 176.515 176.870 0.203 0.000 1.051 715 L CA -1.316 53.586 54.840 0.104 0.000 0.804 715 L CB -0.493 41.587 42.059 0.035 0.000 1.197 715 L HN 0.780 nan 8.230 nan 0.000 0.431 731 E N 1.005 121.254 120.200 0.082 0.000 2.025 731 E HA 0.382 4.732 4.350 -0.000 0.000 0.198 731 E C 1.874 178.526 176.600 0.087 0.000 0.955 731 E CA 1.637 58.079 56.400 0.070 0.000 0.862 731 E CB -1.580 28.147 29.700 0.045 0.000 0.837 731 E HN 1.154 nan 8.360 nan 0.000 0.488 732 E N -0.334 119.914 120.200 0.080 0.000 2.333 732 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 732 E C 1.764 178.414 176.600 0.082 0.000 1.007 732 E CA 1.267 57.706 56.400 0.064 0.000 0.845 732 E CB -1.088 28.643 29.700 0.051 0.000 0.766 732 E HN 0.633 nan 8.360 nan 0.000 0.507 733 Y N -0.295 120.007 120.300 0.004 0.000 2.256 733 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 733 Y C 2.673 178.574 175.900 0.002 0.000 1.155 733 Y CA 2.691 60.794 58.100 0.004 0.000 1.203 733 Y CB -0.765 37.697 38.460 0.003 0.000 0.980 733 Y HN 0.488 nan 8.280 nan 0.000 0.530 734 Y N -0.999 119.344 120.300 0.072 0.000 2.352 734 Y HA 0.158 4.707 4.550 -0.000 0.000 0.292 734 Y C 2.387 178.240 175.900 -0.079 0.000 1.136 734 Y CA 1.296 59.391 58.100 -0.009 0.000 1.227 734 Y CB -1.212 37.281 38.460 0.055 0.000 0.991 734 Y HN 0.381 nan 8.280 nan 0.000 0.545 735 A N 0.111 122.895 122.820 -0.059 0.000 1.878 735 A HA 0.294 4.613 4.320 -0.000 0.000 0.213 735 A C 2.562 180.094 177.584 -0.086 0.000 1.192 735 A CA 1.338 53.342 52.037 -0.055 0.000 0.619 735 A CB -1.120 17.867 19.000 -0.021 0.000 0.837 735 A HN 1.158 nan 8.150 nan 0.000 0.446 736 A N -0.204 122.550 122.820 -0.110 0.000 2.067 736 A HA 0.276 4.596 4.320 -0.000 0.000 0.219 736 A C 2.295 179.770 177.584 -0.182 0.000 1.158 736 A CA 1.701 53.671 52.037 -0.112 0.000 0.661 736 A CB -0.633 18.315 19.000 -0.087 0.000 0.801 736 A HN 0.894 nan 8.150 nan 0.000 0.452 737 A N -0.791 121.842 122.820 -0.312 0.000 1.930 737 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 737 A C 2.367 179.837 177.584 -0.190 0.000 1.176 737 A CA 1.652 53.496 52.037 -0.321 0.000 0.632 737 A CB -0.548 18.162 19.000 -0.483 0.000 0.819 737 A HN 0.411 nan 8.150 nan 0.000 0.445 738 S N 0.095 115.704 115.700 -0.152 0.000 2.387 738 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 738 S C 2.280 176.810 174.600 -0.117 0.000 1.026 738 S CA 0.937 59.069 58.200 -0.114 0.000 0.972 738 S CB -0.355 62.796 63.200 -0.082 0.000 0.814 738 S HN 0.753 nan 8.310 nan 0.000 0.477 739 A N 1.855 124.620 122.820 -0.093 0.000 1.940 739 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 739 A C 2.026 179.529 177.584 -0.136 0.000 1.176 739 A CA 1.829 53.828 52.037 -0.063 0.000 0.631 739 A CB -0.460 18.543 19.000 0.005 0.000 0.814 739 A HN 0.479 nan 8.150 nan 0.000 0.446 740 K N -0.511 119.794 120.400 -0.159 0.000 2.062 740 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 740 K C 2.333 178.673 176.600 -0.434 0.000 1.051 740 K CA 1.148 57.242 56.287 -0.322 0.000 0.941 740 K CB -0.210 32.214 32.500 -0.126 0.000 0.719 740 K HN 0.430 nan 8.250 nan 0.000 0.440 741 R N 0.727 121.068 120.500 -0.265 0.000 2.081 741 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 741 R C 2.120 178.269 176.300 -0.252 0.000 1.131 741 R CA 1.578 57.544 56.100 -0.223 0.000 0.960 741 R CB -0.020 30.194 30.300 -0.144 0.000 0.856 741 R HN 0.169 nan 8.270 nan 0.000 0.436 742 R N -0.783 119.574 120.500 -0.238 0.000 2.148 742 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 742 R C 2.299 178.409 176.300 -0.317 0.000 1.088 742 R CA 0.936 56.912 56.100 -0.207 0.000 0.985 742 R CB -0.210 30.012 30.300 -0.130 0.000 0.880 742 R HN 0.365 nan 8.270 nan 0.000 0.451 743 G N 1.195 109.650 108.800 -0.575 0.000 2.404 743 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 743 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 743 G C 1.398 175.614 174.900 -1.140 0.000 1.174 743 G CA 0.325 44.739 45.100 -1.143 0.000 0.780 743 G HN 0.108 nan 8.290 nan 0.000 0.537 744 L N 0.849 121.531 121.223 -0.902 0.000 2.156 744 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 744 L C 3.119 179.835 176.870 -0.257 0.000 1.095 744 L CA 0.711 55.260 54.840 -0.485 0.000 0.770 744 L CB -0.525 41.334 42.059 -0.334 0.000 0.914 744 L HN 0.336 nan 8.230 nan 0.000 0.439 745 G N 0.354 109.016 108.800 -0.230 0.000 2.432 745 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.219 745 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.219 745 G C 1.571 176.447 174.900 -0.040 0.000 1.135 745 G CA 0.698 45.736 45.100 -0.103 0.000 0.767 745 G HN 0.236 nan 8.290 nan 0.000 0.550 746 L N 1.487 122.663 121.223 -0.078 0.000 2.044 746 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 746 L C 3.005 179.929 176.870 0.090 0.000 1.075 746 L CA 2.144 57.020 54.840 0.059 0.000 0.747 746 L CB -0.655 41.462 42.059 0.096 0.000 0.903 746 L HN 0.191 nan 8.230 nan 0.000 0.435 747 V N -1.417 118.506 119.914 0.016 0.000 2.568 747 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 747 V C 2.637 178.675 176.094 -0.093 0.000 1.072 747 V CA 2.095 64.394 62.300 -0.001 0.000 1.084 747 V CB -1.227 30.602 31.823 0.009 0.000 0.676 747 V HN 0.655 nan 8.190 nan 0.000 0.469 748 R N -0.637 119.831 120.500 -0.055 0.000 2.062 748 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 748 R C 2.160 178.469 176.300 0.014 0.000 1.128 748 R CA 1.715 57.770 56.100 -0.074 0.000 0.960 748 R CB -0.542 29.775 30.300 0.028 0.000 0.855 748 R HN 0.495 nan 8.270 nan 0.000 0.432 749 F N 1.532 121.479 119.950 -0.006 0.000 2.171 749 F HA -0.142 4.385 4.527 -0.001 0.000 0.300 749 F C 1.776 177.559 175.800 -0.028 0.000 1.090 749 F CA 1.019 59.045 58.000 0.042 0.000 1.293 749 F CB -0.091 38.844 39.000 -0.109 0.000 1.013 749 F HN 0.004 nan 8.300 nan 0.000 0.486 750 I N 0.480 120.963 120.570 -0.146 0.000 2.208 750 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 750 I C 2.819 178.804 176.117 -0.220 0.000 1.097 750 I CA 1.509 62.678 61.300 -0.219 0.000 1.363 750 I CB -2.262 35.651 38.000 -0.145 0.000 1.051 750 I HN 0.262 nan 8.210 nan 0.000 0.413 751 G N 0.533 109.168 108.800 -0.274 0.000 2.446 751 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.217 751 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.217 751 G C 1.726 176.486 174.900 -0.235 0.000 1.168 751 G CA 0.482 45.392 45.100 -0.316 0.000 0.771 751 G HN 0.311 nan 8.290 nan 0.000 0.551 752 F N 0.437 120.331 119.950 -0.093 0.000 2.234 752 F HA 0.104 4.631 4.527 -0.001 0.000 0.299 752 F C 2.569 178.284 175.800 -0.142 0.000 1.087 752 F CA 0.297 58.246 58.000 -0.085 0.000 1.340 752 F CB -0.096 38.881 39.000 -0.038 0.000 1.031 752 F HN 0.034 nan 8.300 nan 0.000 0.500 753 L N -1.314 119.835 121.223 -0.123 0.000 2.056 753 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 753 L C 2.359 179.211 176.870 -0.030 0.000 1.078 753 L CA 1.324 56.068 54.840 -0.161 0.000 0.749 753 L CB -0.838 41.017 42.059 -0.340 0.000 0.901 753 L HN 0.175 nan 8.230 nan 0.000 0.433 754 Y N 0.708 120.936 120.300 -0.119 0.000 2.224 754 Y HA -0.235 4.315 4.550 -0.001 0.000 0.289 754 Y C 2.903 178.784 175.900 -0.031 0.000 1.146 754 Y CA 1.418 59.480 58.100 -0.064 0.000 1.182 754 Y CB -0.097 38.315 38.460 -0.080 0.000 0.983 754 Y HN -0.026 nan 8.280 nan 0.000 0.524 755 R N 0.461 120.956 120.500 -0.009 0.000 2.096 755 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 755 R C 1.651 177.893 176.300 -0.096 0.000 1.127 755 R CA 1.591 57.655 56.100 -0.059 0.000 0.968 755 R CB -0.415 29.915 30.300 0.049 0.000 0.861 755 R HN 0.458 nan 8.270 nan 0.000 0.440 756 L N 1.301 122.492 121.223 -0.054 0.000 2.627 756 L HA 0.043 4.382 4.340 -0.000 0.000 0.233 756 L C -0.077 176.748 176.870 -0.075 0.000 1.144 756 L CA 0.052 54.866 54.840 -0.044 0.000 0.892 756 L CB -0.212 41.846 42.059 -0.003 0.000 1.039 756 L HN 0.243 nan 8.230 nan 0.000 0.442 757 N N -0.089 118.522 118.700 -0.148 0.000 2.747 757 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 757 N C 0.604 176.076 175.510 -0.063 0.000 1.107 757 N CA 0.749 53.709 53.050 -0.149 0.000 0.707 757 N CB -1.489 36.928 38.487 -0.117 0.000 1.054 757 N HN 0.375 nan 8.380 nan 0.000 0.555 758 L N -1.083 120.118 121.223 -0.037 0.000 2.567 758 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 758 L C 0.826 177.719 176.870 0.039 0.000 1.119 758 L CA 0.613 55.460 54.840 0.011 0.000 0.871 758 L CB 0.145 42.215 42.059 0.018 0.000 1.036 758 L HN 0.096 nan 8.230 nan 0.000 0.459 759 L N -0.895 120.354 121.223 0.043 0.000 2.350 759 L HA 0.435 4.775 4.340 -0.000 0.000 0.260 759 L C 0.210 177.170 176.870 0.150 0.000 1.015 759 L CA -0.651 54.249 54.840 0.100 0.000 0.821 759 L CB 2.420 44.548 42.059 0.116 0.000 1.370 759 L HN -0.027 nan 8.230 nan 0.000 0.416 760 T N -2.455 112.200 114.554 0.168 0.000 2.824 760 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 760 T C 1.179 176.087 174.700 0.346 0.000 0.975 760 T CA -0.016 62.210 62.100 0.211 0.000 0.966 760 T CB 1.508 70.469 68.868 0.154 0.000 1.054 760 T HN 0.709 nan 8.240 nan 0.000 0.533 761 G N 0.334 109.377 108.800 0.405 0.000 2.432 761 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 761 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 761 G C 1.387 176.618 174.900 0.551 0.000 1.135 761 G CA 0.937 46.372 45.100 0.559 0.000 0.767 761 G HN 0.990 nan 8.290 nan 0.000 0.550 762 K N -0.520 120.070 120.400 0.316 0.000 2.103 762 K HA -0.057 4.262 4.320 -0.000 0.000 0.207 762 K C 2.245 178.955 176.600 0.184 0.000 1.048 762 K CA 1.767 58.180 56.287 0.210 0.000 0.930 762 K CB -0.292 32.273 32.500 0.109 0.000 0.716 762 K HN 0.287 nan 8.250 nan 0.000 0.444 763 M N 0.495 120.155 119.600 0.100 0.000 2.288 763 M HA 0.106 4.586 4.480 -0.000 0.000 0.266 763 M C 2.089 178.314 176.300 -0.126 0.000 1.072 763 M CA 1.254 56.502 55.300 -0.086 0.000 1.132 763 M CB -0.110 32.407 32.600 -0.138 0.000 1.386 763 M HN 0.281 nan 8.290 nan 0.000 0.432 764 M N -0.770 118.803 119.600 -0.045 0.000 2.175 764 M HA -0.019 4.460 4.480 -0.000 0.000 0.264 764 M C 1.508 177.718 176.300 -0.150 0.000 1.063 764 M CA 1.786 56.918 55.300 -0.280 0.000 1.119 764 M CB -0.513 31.774 32.600 -0.521 0.000 1.377 764 M HN 0.296 nan 8.290 nan 0.000 0.415 765 F N 0.322 120.316 119.950 0.074 0.000 2.069 765 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 765 F C 2.499 178.327 175.800 0.048 0.000 1.113 765 F CA 2.255 60.358 58.000 0.171 0.000 1.214 765 F CB -0.799 38.317 39.000 0.193 0.000 0.978 765 F HN 0.269 nan 8.300 nan 0.000 0.474 766 E N -0.772 119.511 120.200 0.138 0.000 2.160 766 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 766 E C 2.335 178.850 176.600 -0.142 0.000 0.991 766 E CA 1.395 57.770 56.400 -0.042 0.000 0.810 766 E CB -0.311 29.258 29.700 -0.219 0.000 0.742 766 E HN 0.478 nan 8.360 nan 0.000 0.466 767 C N -0.468 118.681 119.300 -0.252 0.000 2.462 767 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 767 C C 2.334 177.243 174.990 -0.134 0.000 1.253 767 C CA 0.643 59.527 59.018 -0.223 0.000 1.713 767 C CB -1.272 26.221 27.740 -0.412 0.000 2.049 767 C HN 0.545 nan 8.230 nan 0.000 0.477 768 F N 0.616 120.472 119.950 -0.157 0.000 2.171 768 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 768 F C 2.700 178.483 175.800 -0.029 0.000 1.090 768 F CA 1.830 59.741 58.000 -0.148 0.000 1.293 768 F CB -0.475 38.346 39.000 -0.299 0.000 1.013 768 F HN 0.192 nan 8.300 nan 0.000 0.486 769 R N 0.336 120.955 120.500 0.199 0.000 2.094 769 R HA -0.256 4.083 4.340 -0.000 0.000 0.239 769 R C 2.392 178.771 176.300 0.130 0.000 1.137 769 R CA 1.998 58.198 56.100 0.166 0.000 0.943 769 R CB -0.267 30.133 30.300 0.166 0.000 0.850 769 R HN 0.066 nan 8.270 nan 0.000 0.433 770 R N 0.748 121.343 120.500 0.159 0.000 2.096 770 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 770 R C 2.091 178.420 176.300 0.048 0.000 1.127 770 R CA 1.509 57.672 56.100 0.106 0.000 0.968 770 R CB -0.628 29.819 30.300 0.244 0.000 0.861 770 R HN 0.286 nan 8.270 nan 0.000 0.440 771 L N -0.384 120.900 121.223 0.101 0.000 2.093 771 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 771 L C 2.533 179.445 176.870 0.070 0.000 1.085 771 L CA 1.470 56.366 54.840 0.092 0.000 0.755 771 L CB -0.337 41.772 42.059 0.084 0.000 0.904 771 L HN 0.259 nan 8.230 nan 0.000 0.435 772 M N -0.704 118.945 119.600 0.083 0.000 2.132 772 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 772 M C 2.371 178.693 176.300 0.036 0.000 1.065 772 M CA 1.452 56.789 55.300 0.062 0.000 1.122 772 M CB -0.394 32.252 32.600 0.077 0.000 1.365 772 M HN 0.064 nan 8.290 nan 0.000 0.411 773 K N 0.438 120.856 120.400 0.030 0.000 2.103 773 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 773 K C 1.052 177.647 176.600 -0.010 0.000 1.048 773 K CA 1.550 57.841 56.287 0.006 0.000 0.930 773 K CB -0.330 32.165 32.500 -0.008 0.000 0.716 773 K HN 0.212 nan 8.250 nan 0.000 0.444 774 D N 0.185 120.578 120.400 -0.012 0.000 2.328 774 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 774 D C 1.004 177.312 176.300 0.013 0.000 1.072 774 D CA 0.045 54.037 54.000 -0.012 0.000 0.850 774 D CB 0.315 41.103 40.800 -0.021 0.000 0.922 774 D HN 0.089 nan 8.370 nan 0.000 0.516 775 L N -0.147 121.085 121.223 0.015 0.000 2.664 775 L HA 0.181 4.521 4.340 -0.000 0.000 0.233 775 L C 1.587 178.460 176.870 0.006 0.000 1.113 775 L CA 0.758 55.606 54.840 0.013 0.000 0.896 775 L CB 0.240 42.308 42.059 0.015 0.000 1.163 775 L HN -0.011 nan 8.230 nan 0.000 0.497 776 T N -5.468 109.089 114.554 0.006 0.000 3.129 776 T HA 0.263 4.613 4.350 -0.000 0.000 0.267 776 T C -0.018 174.683 174.700 0.001 0.000 1.018 776 T CA -0.278 61.824 62.100 0.004 0.000 0.903 776 T CB -0.153 68.719 68.868 0.007 0.000 1.067 776 T HN 0.007 nan 8.240 nan 0.000 0.549 777 D N 2.856 123.256 120.400 0.001 0.000 2.634 777 D HA 0.259 4.899 4.640 -0.000 0.000 0.318 777 D C 0.015 176.316 176.300 0.003 0.000 1.226 777 D CA -0.095 53.904 54.000 -0.000 0.000 0.899 777 D CB 0.410 41.207 40.800 -0.005 0.000 1.025 777 D HN 0.491 nan 8.370 nan 0.000 0.501 778 S N -0.053 115.648 115.700 0.002 0.000 3.310 778 S HA -0.174 4.296 4.470 -0.000 0.000 0.381 778 S C -2.364 172.241 174.600 0.008 0.000 0.908 778 S CA -0.679 57.523 58.200 0.003 0.000 1.333 778 S CB -1.726 61.477 63.200 0.004 0.000 0.931 778 S HN 0.168 nan 8.310 nan 0.000 0.570 779 P HA 0.334 nan 4.420 nan 0.000 0.268 779 P C 0.598 177.908 177.300 0.016 0.000 1.205 779 P CA 0.066 63.175 63.100 0.016 0.000 0.771 779 P CB 0.730 32.436 31.700 0.011 0.000 0.858 780 S N 1.165 116.881 115.700 0.027 0.000 2.614 780 S HA 0.114 4.583 4.470 -0.000 0.000 0.265 780 S C 1.045 175.655 174.600 0.016 0.000 1.303 780 S CA -0.348 57.866 58.200 0.024 0.000 1.000 780 S CB 0.526 63.746 63.200 0.033 0.000 0.935 780 S HN 0.447 nan 8.310 nan 0.000 0.551 781 E N 0.681 120.887 120.200 0.011 0.000 2.208 781 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 781 E C 1.849 178.452 176.600 0.005 0.000 0.988 781 E CA 1.106 57.509 56.400 0.005 0.000 0.828 781 E CB -0.104 29.599 29.700 0.004 0.000 0.763 781 E HN 0.767 nan 8.360 nan 0.000 0.478 782 E N 0.260 120.464 120.200 0.006 0.000 2.106 782 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 782 E C 2.023 178.623 176.600 -0.001 0.000 0.984 782 E CA 1.263 57.660 56.400 -0.004 0.000 0.806 782 E CB -0.032 29.659 29.700 -0.014 0.000 0.750 782 E HN 0.136 nan 8.360 nan 0.000 0.458 783 T N 1.747 116.313 114.554 0.019 0.000 2.701 783 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 783 T C 2.027 176.737 174.700 0.017 0.000 1.040 783 T CA 0.784 62.906 62.100 0.037 0.000 1.147 783 T CB -0.262 68.645 68.868 0.066 0.000 0.865 783 T HN 0.062 nan 8.240 nan 0.000 0.426 784 L N 0.687 121.915 121.223 0.009 0.000 2.043 784 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 784 L C 2.767 179.634 176.870 -0.006 0.000 1.075 784 L CA 1.472 56.309 54.840 -0.004 0.000 0.752 784 L CB -0.505 41.549 42.059 -0.009 0.000 0.891 784 L HN 0.258 nan 8.230 nan 0.000 0.432 785 E N -0.288 119.910 120.200 -0.002 0.000 2.058 785 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 785 E C 2.359 178.953 176.600 -0.010 0.000 0.997 785 E CA 1.645 58.044 56.400 -0.001 0.000 0.801 785 E CB -0.138 29.562 29.700 -0.002 0.000 0.746 785 E HN 0.276 nan 8.360 nan 0.000 0.450 786 S N -1.127 114.562 115.700 -0.018 0.000 2.368 786 S HA -0.123 4.346 4.470 -0.000 0.000 0.225 786 S C 1.963 176.536 174.600 -0.045 0.000 1.030 786 S CA 1.323 59.501 58.200 -0.037 0.000 0.999 786 S CB -0.294 62.882 63.200 -0.039 0.000 0.844 786 S HN 0.194 nan 8.310 nan 0.000 0.459 787 V N 1.447 121.346 119.914 -0.025 0.000 2.358 787 V HA -0.095 4.024 4.120 -0.000 0.000 0.246 787 V C 2.484 178.575 176.094 -0.006 0.000 1.047 787 V CA 1.621 63.910 62.300 -0.018 0.000 1.035 787 V CB -0.737 31.082 31.823 -0.006 0.000 0.658 787 V HN 0.407 nan 8.190 nan 0.000 0.452 788 V N 0.178 120.087 119.914 -0.007 0.000 2.261 788 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 788 V C 2.447 178.562 176.094 0.034 0.000 1.047 788 V CA 2.299 64.610 62.300 0.019 0.000 1.015 788 V CB -0.721 31.116 31.823 0.023 0.000 0.642 788 V HN 0.605 nan 8.190 nan 0.000 0.446 789 E N -0.214 119.989 120.200 0.005 0.000 2.118 789 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 789 E C 2.108 178.670 176.600 -0.064 0.000 0.992 789 E CA 1.411 57.803 56.400 -0.014 0.000 0.804 789 E CB -0.271 29.413 29.700 -0.026 0.000 0.741 789 E HN 0.405 nan 8.360 nan 0.000 0.458 790 L N 0.864 122.031 121.223 -0.093 0.000 2.046 790 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 790 L C 2.022 178.863 176.870 -0.050 0.000 1.077 790 L CA 1.520 56.264 54.840 -0.161 0.000 0.747 790 L CB -0.249 41.666 42.059 -0.241 0.000 0.896 790 L HN 0.117 nan 8.230 nan 0.000 0.432 791 L N -0.491 120.776 121.223 0.074 0.000 2.141 791 L HA -0.173 4.166 4.340 -0.000 0.000 0.209 791 L C 2.072 179.050 176.870 0.180 0.000 1.094 791 L CA 0.871 55.830 54.840 0.198 0.000 0.763 791 L CB -0.668 41.565 42.059 0.289 0.000 0.908 791 L HN 0.363 nan 8.230 nan 0.000 0.437 792 N N -0.910 117.876 118.700 0.143 0.000 2.459 792 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 792 N C 1.637 177.172 175.510 0.043 0.000 1.046 792 N CA 1.287 54.425 53.050 0.147 0.000 0.904 792 N CB 0.084 38.646 38.487 0.125 0.000 0.964 792 N HN 0.318 nan 8.380 nan 0.000 0.444 793 T N -0.811 113.721 114.554 -0.038 0.000 3.021 793 T HA 0.033 4.383 4.350 -0.000 0.000 0.245 793 T C 1.789 176.442 174.700 -0.079 0.000 1.028 793 T CA 0.690 62.734 62.100 -0.094 0.000 1.139 793 T CB 0.317 69.008 68.868 -0.294 0.000 0.884 793 T HN 0.179 nan 8.240 nan 0.000 0.457 794 V N -0.425 119.443 119.914 -0.076 0.000 3.451 794 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 794 V C 2.027 178.085 176.094 -0.060 0.000 1.502 794 V CA 0.880 63.185 62.300 0.008 0.000 1.026 794 V CB -0.482 31.396 31.823 0.092 0.000 0.840 794 V HN 0.351 nan 8.190 nan 0.000 0.437 795 G N 1.106 109.784 108.800 -0.203 0.000 2.681 795 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.220 795 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.220 795 G C 1.281 175.680 174.900 -0.834 0.000 1.210 795 G CA 1.698 46.543 45.100 -0.425 0.000 0.783 795 G HN 0.692 nan 8.290 nan 0.000 0.609 796 E N -0.107 119.204 120.200 -1.482 0.000 2.038 796 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 796 E C 2.481 178.818 176.600 -0.439 0.000 1.000 796 E CA 1.519 57.128 56.400 -1.318 0.000 0.803 796 E CB -0.305 28.824 29.700 -0.951 0.000 0.750 796 E HN 0.652 nan 8.360 nan 0.000 0.448 797 Q N -0.471 119.196 119.800 -0.222 0.000 2.135 797 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 797 Q C 1.978 178.056 176.000 0.130 0.000 0.981 797 Q CA 1.610 57.403 55.803 -0.018 0.000 0.856 797 Q CB -0.273 28.489 28.738 0.039 0.000 0.902 797 Q HN 0.400 nan 8.270 nan 0.000 0.425 798 F N 1.453 121.432 119.950 0.049 0.000 2.502 798 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 798 F C 1.848 177.628 175.800 -0.033 0.000 1.111 798 F CA 1.294 59.326 58.000 0.054 0.000 1.445 798 F CB 0.028 38.972 39.000 -0.095 0.000 1.081 798 F HN 0.160 nan 8.300 nan 0.000 0.558 799 E N 0.367 120.523 120.200 -0.073 0.000 2.171 799 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 799 E C 0.411 176.913 176.600 -0.164 0.000 0.997 799 E CA 1.555 57.901 56.400 -0.089 0.000 0.810 799 E CB -0.242 29.472 29.700 0.023 0.000 0.738 799 E HN 0.336 nan 8.360 nan 0.000 0.467 800 T N -0.961 113.508 114.554 -0.141 0.000 2.912 800 T HA 0.590 4.939 4.350 -0.000 0.000 0.326 800 T C -0.979 173.664 174.700 -0.096 0.000 1.080 800 T CA -1.025 61.012 62.100 -0.105 0.000 1.000 800 T CB 1.363 70.204 68.868 -0.045 0.000 1.008 800 T HN -0.086 nan 8.240 nan 0.000 0.473 801 D N 1.455 121.786 120.400 -0.115 0.000 2.706 801 D HA 0.538 5.177 4.640 -0.000 0.000 0.227 801 D C 0.331 176.676 176.300 0.076 0.000 1.233 801 D CA -0.184 53.813 54.000 -0.004 0.000 0.768 801 D CB 1.680 42.498 40.800 0.030 0.000 1.490 801 D HN 0.754 nan 8.370 nan 0.000 0.458 813 S N 0.761 116.377 115.700 -0.139 0.000 2.399 813 S HA -0.026 4.443 4.470 -0.000 0.000 0.231 813 S C 1.940 176.545 174.600 0.008 0.000 1.022 813 S CA 1.941 60.111 58.200 -0.050 0.000 0.983 813 S CB -0.386 62.800 63.200 -0.025 0.000 0.803 813 S HN 0.435 nan 8.310 nan 0.000 0.480 814 Q N -0.541 119.274 119.800 0.024 0.000 2.436 814 Q HA 0.062 4.402 4.340 -0.000 0.000 0.209 814 Q C 1.867 177.913 176.000 0.077 0.000 0.965 814 Q CA 0.654 56.487 55.803 0.051 0.000 0.910 814 Q CB -0.184 28.586 28.738 0.053 0.000 0.980 814 Q HN 0.664 nan 8.270 nan 0.000 0.491 815 L N -0.142 121.134 121.223 0.089 0.000 2.131 815 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 815 L C 1.755 178.658 176.870 0.055 0.000 1.087 815 L CA 1.320 56.220 54.840 0.099 0.000 0.767 815 L CB -0.091 42.044 42.059 0.127 0.000 0.917 815 L HN 0.157 nan 8.230 nan 0.000 0.441 816 L N -0.516 120.748 121.223 0.069 0.000 2.201 816 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 816 L C 2.042 179.064 176.870 0.255 0.000 1.105 816 L CA 0.795 55.734 54.840 0.166 0.000 0.775 816 L CB -0.786 41.400 42.059 0.212 0.000 0.913 816 L HN 0.294 nan 8.230 nan 0.000 0.440 817 D N -0.277 120.201 120.400 0.130 0.000 2.097 817 D HA -0.144 4.495 4.640 -0.000 0.000 0.195 817 D C 2.376 178.753 176.300 0.128 0.000 0.989 817 D CA 1.421 55.487 54.000 0.109 0.000 0.827 817 D CB -0.045 40.792 40.800 0.062 0.000 0.966 817 D HN 0.134 nan 8.370 nan 0.000 0.456 818 S N 0.393 116.154 115.700 0.102 0.000 2.383 818 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 818 S C 1.818 176.466 174.600 0.081 0.000 1.026 818 S CA 0.223 58.472 58.200 0.082 0.000 0.981 818 S CB -0.130 63.112 63.200 0.071 0.000 0.818 818 S HN 0.151 nan 8.310 nan 0.000 0.472 819 L N 0.858 122.134 121.223 0.088 0.000 2.005 819 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 819 L C 1.753 178.622 176.870 -0.001 0.000 1.072 819 L CA 1.804 56.659 54.840 0.025 0.000 0.744 819 L CB -0.862 41.173 42.059 -0.040 0.000 0.895 819 L HN 0.196 nan 8.230 nan 0.000 0.433 820 F N 0.151 120.101 119.950 0.000 0.000 2.269 820 F HA -0.021 4.506 4.527 -0.001 0.000 0.301 820 F C 2.379 178.175 175.800 -0.008 0.000 1.082 820 F CA 1.236 59.236 58.000 0.002 0.000 1.360 820 F CB -1.097 37.904 39.000 0.002 0.000 1.041 820 F HN 0.219 nan 8.300 nan 0.000 0.512 821 G N 0.255 109.146 108.800 0.152 0.000 2.402 821 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 821 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 821 G C 1.763 176.686 174.900 0.038 0.000 1.162 821 G CA 0.807 45.953 45.100 0.077 0.000 0.777 821 G HN 0.358 nan 8.290 nan 0.000 0.539 822 I N 0.456 121.040 120.570 0.024 0.000 2.361 822 I HA -0.122 4.047 4.170 -0.000 0.000 0.251 822 I C 2.618 178.725 176.117 -0.017 0.000 1.133 822 I CA 0.594 61.895 61.300 0.002 0.000 1.413 822 I CB -0.169 37.830 38.000 -0.002 0.000 1.073 822 I HN 0.145 nan 8.210 nan 0.000 0.424 823 L N 0.077 121.277 121.223 -0.038 0.000 2.072 823 L HA -0.184 4.155 4.340 -0.000 0.000 0.205 823 L C 2.190 179.048 176.870 -0.021 0.000 1.079 823 L CA 1.126 55.932 54.840 -0.057 0.000 0.752 823 L CB -0.745 41.232 42.059 -0.137 0.000 0.906 823 L HN 0.215 nan 8.230 nan 0.000 0.436 824 D N 0.137 120.541 120.400 0.008 0.000 2.133 824 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 824 D C 1.882 178.178 176.300 -0.006 0.000 0.997 824 D CA 1.400 55.404 54.000 0.007 0.000 0.840 824 D CB -0.348 40.460 40.800 0.014 0.000 0.947 824 D HN 0.261 nan 8.370 nan 0.000 0.452 825 N N 0.854 119.551 118.700 -0.004 0.000 2.106 825 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 825 N C 1.763 177.264 175.510 -0.014 0.000 1.029 825 N CA 0.646 53.691 53.050 -0.008 0.000 0.848 825 N CB -0.435 38.050 38.487 -0.003 0.000 1.007 825 N HN 0.190 nan 8.380 nan 0.000 0.423 826 I N -0.060 120.499 120.570 -0.018 0.000 2.756 826 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 826 I C 1.431 177.530 176.117 -0.030 0.000 1.225 826 I CA 0.614 61.901 61.300 -0.023 0.000 1.472 826 I CB 0.044 38.029 38.000 -0.026 0.000 1.094 826 I HN 0.223 nan 8.210 nan 0.000 0.454 827 I N -0.153 120.399 120.570 -0.030 0.000 2.585 827 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 827 I C 1.720 177.815 176.117 -0.037 0.000 1.129 827 I CA 0.846 62.123 61.300 -0.038 0.000 1.455 827 I CB -0.065 37.918 38.000 -0.030 0.000 1.111 827 I HN 0.218 nan 8.210 nan 0.000 0.433 828 Q N -0.139 119.644 119.800 -0.027 0.000 2.319 828 Q HA 0.156 4.495 4.340 -0.000 0.000 0.202 828 Q C 1.350 177.337 176.000 -0.022 0.000 0.896 828 Q CA 1.025 56.813 55.803 -0.024 0.000 0.942 828 Q CB 0.590 29.317 28.738 -0.019 0.000 1.083 828 Q HN 0.619 nan 8.270 nan 0.000 0.510 829 T N -0.993 113.547 114.554 -0.023 0.000 3.336 829 T HA 0.439 4.789 4.350 -0.000 0.000 0.273 829 T C 0.646 175.334 174.700 -0.021 0.000 0.932 829 T CA 0.377 62.465 62.100 -0.019 0.000 0.995 829 T CB 0.043 68.903 68.868 -0.014 0.000 1.213 829 T HN 0.163 nan 8.240 nan 0.000 0.502 830 A N 1.406 124.211 122.820 -0.024 0.000 2.407 830 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 830 A C 0.318 177.884 177.584 -0.030 0.000 1.082 830 A CA -0.153 51.870 52.037 -0.024 0.000 0.785 830 A CB 0.095 19.081 19.000 -0.023 0.000 1.020 830 A HN 0.400 nan 8.150 nan 0.000 0.489 831 K N 2.805 123.190 120.400 -0.025 0.000 2.150 831 K HA 0.381 4.701 4.320 -0.000 0.000 0.261 831 K C -0.449 176.132 176.600 -0.031 0.000 1.127 831 K CA -0.066 56.204 56.287 -0.028 0.000 0.989 831 K CB -0.503 31.985 32.500 -0.021 0.000 1.475 831 K HN 0.644 nan 8.250 nan 0.000 0.391 832 I N -0.109 120.434 120.570 -0.044 0.000 2.693 832 I HA 0.428 4.598 4.170 -0.000 0.000 0.303 832 I C 0.154 176.233 176.117 -0.063 0.000 1.025 832 I CA -1.087 60.185 61.300 -0.047 0.000 1.086 832 I CB 1.851 39.821 38.000 -0.052 0.000 1.268 832 I HN 0.330 nan 8.210 nan 0.000 0.440 833 S N 2.926 118.595 115.700 -0.052 0.000 2.573 833 S HA 0.084 4.553 4.470 -0.000 0.000 0.277 833 S C 0.952 175.486 174.600 -0.109 0.000 1.346 833 S CA -0.039 58.127 58.200 -0.055 0.000 1.034 833 S CB 1.178 64.363 63.200 -0.024 0.000 0.879 833 S HN 0.741 nan 8.310 nan 0.000 0.528 834 S N 1.432 117.055 115.700 -0.127 0.000 2.383 834 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 834 S C 1.924 176.354 174.600 -0.284 0.000 1.030 834 S CA 1.332 59.358 58.200 -0.290 0.000 1.002 834 S CB -0.512 62.592 63.200 -0.160 0.000 0.829 834 S HN 0.788 nan 8.310 nan 0.000 0.467 835 R N 0.738 121.236 120.500 -0.003 0.000 2.073 835 R HA -0.077 4.262 4.340 -0.000 0.000 0.234 835 R C 1.954 178.302 176.300 0.081 0.000 1.134 835 R CA 1.420 57.604 56.100 0.140 0.000 0.952 835 R CB -0.274 30.089 30.300 0.105 0.000 0.850 835 R HN 0.296 nan 8.270 nan 0.000 0.433 836 I N 1.255 121.825 120.570 -0.001 0.000 2.252 836 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 836 I C 2.331 178.424 176.117 -0.040 0.000 1.102 836 I CA 1.374 62.669 61.300 -0.008 0.000 1.385 836 I CB -1.108 36.879 38.000 -0.022 0.000 1.064 836 I HN 0.230 nan 8.210 nan 0.000 0.414 837 K N 0.822 121.136 120.400 -0.143 0.000 2.152 837 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 837 K C 2.220 178.730 176.600 -0.149 0.000 1.048 837 K CA 1.476 57.643 56.287 -0.200 0.000 0.933 837 K CB -0.224 32.077 32.500 -0.333 0.000 0.721 837 K HN 0.162 nan 8.250 nan 0.000 0.447 838 F N 0.860 120.813 119.950 0.006 0.000 2.146 838 F HA -0.105 4.422 4.527 0.001 0.000 0.298 838 F C 2.274 178.082 175.800 0.013 0.000 1.096 838 F CA 0.870 58.875 58.000 0.009 0.000 1.275 838 F CB 0.007 39.012 39.000 0.009 0.000 1.008 838 F HN -0.062 nan 8.300 nan 0.000 0.480 839 K N 0.531 121.044 120.400 0.188 0.000 2.063 839 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 839 K C 1.955 178.604 176.600 0.081 0.000 1.048 839 K CA 1.301 57.658 56.287 0.116 0.000 0.928 839 K CB -0.415 32.133 32.500 0.080 0.000 0.713 839 K HN 0.303 nan 8.250 nan 0.000 0.442 840 L N 0.654 121.906 121.223 0.048 0.000 2.056 840 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 840 L C 2.355 179.256 176.870 0.052 0.000 1.078 840 L CA 1.080 55.932 54.840 0.020 0.000 0.749 840 L CB -0.382 41.668 42.059 -0.016 0.000 0.901 840 L HN 0.168 nan 8.230 nan 0.000 0.433 841 I N -0.184 120.427 120.570 0.069 0.000 2.286 841 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 841 I C 2.055 178.228 176.117 0.094 0.000 1.115 841 I CA 1.081 62.431 61.300 0.083 0.000 1.392 841 I CB -0.353 37.712 38.000 0.108 0.000 1.065 841 I HN 0.268 nan 8.210 nan 0.000 0.418 842 D N 1.135 121.598 120.400 0.106 0.000 2.097 842 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 842 D C 2.035 178.385 176.300 0.082 0.000 0.989 842 D CA 1.510 55.563 54.000 0.087 0.000 0.827 842 D CB -0.336 40.518 40.800 0.090 0.000 0.966 842 D HN 0.454 nan 8.370 nan 0.000 0.456 843 I N -1.103 119.536 120.570 0.115 0.000 2.676 843 I HA -0.052 4.118 4.170 -0.000 0.000 0.259 843 I C 1.884 178.147 176.117 0.244 0.000 1.194 843 I CA 1.071 62.472 61.300 0.168 0.000 1.473 843 I CB -0.378 37.746 38.000 0.207 0.000 1.096 843 I HN -0.243 nan 8.210 nan 0.000 0.443 844 K N 1.566 122.106 120.400 0.234 0.000 2.057 844 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 844 K C 2.119 178.747 176.600 0.047 0.000 1.050 844 K CA 1.869 58.309 56.287 0.254 0.000 0.935 844 K CB -0.214 32.392 32.500 0.176 0.000 0.715 844 K HN 0.668 nan 8.250 nan 0.000 0.439 845 E N 0.240 120.455 120.200 0.025 0.000 2.107 845 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 845 E C 2.064 178.600 176.600 -0.106 0.000 0.982 845 E CA 0.528 56.919 56.400 -0.015 0.000 0.809 845 E CB -0.036 29.669 29.700 0.007 0.000 0.756 845 E HN 0.109 nan 8.360 nan 0.000 0.459 846 L N 1.577 122.721 121.223 -0.132 0.000 2.042 846 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 846 L C 2.490 178.977 176.870 -0.638 0.000 1.076 846 L CA 1.967 56.657 54.840 -0.251 0.000 0.749 846 L CB -0.474 41.505 42.059 -0.134 0.000 0.893 846 L HN 0.043 nan 8.230 nan 0.000 0.432 847 R N -2.120 117.892 120.500 -0.814 0.000 2.057 847 R HA -0.139 4.200 4.340 -0.000 0.000 0.224 847 R C 2.593 178.498 176.300 -0.659 0.000 1.136 847 R CA 1.056 56.426 56.100 -1.217 0.000 0.968 847 R CB -0.598 28.980 30.300 -1.203 0.000 0.863 847 R HN 0.561 nan 8.270 nan 0.000 0.433 848 H N 0.132 118.908 119.070 -0.492 0.000 2.299 848 H HA -0.081 4.474 4.556 -0.001 0.000 0.302 848 H C 0.834 176.024 175.328 -0.229 0.000 1.078 848 H CA 2.059 57.919 56.048 -0.314 0.000 1.323 848 H CB 0.263 29.893 29.762 -0.221 0.000 1.381 848 H HN 0.296 nan 8.280 nan 0.000 0.498 849 D N 0.426 120.743 120.400 -0.138 0.000 2.255 849 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 849 D C 2.307 178.512 176.300 -0.158 0.000 0.997 849 D CA 0.489 54.412 54.000 -0.128 0.000 0.906 849 D CB -0.067 40.721 40.800 -0.020 0.000 1.047 849 D HN 0.163 nan 8.370 nan 0.000 0.458 850 K N 0.790 121.103 120.400 -0.145 0.000 2.209 850 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 850 K C 0.493 177.007 176.600 -0.142 0.000 1.048 850 K CA 0.276 56.493 56.287 -0.117 0.000 0.940 850 K CB -0.523 31.925 32.500 -0.087 0.000 0.729 850 K HN 0.096 nan 8.250 nan 0.000 0.451 851 N N -0.356 118.179 118.700 -0.274 0.000 2.746 851 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 851 N C -1.147 174.311 175.510 -0.087 0.000 1.055 851 N CA 1.113 53.992 53.050 -0.286 0.000 0.699 851 N CB -1.460 36.952 38.487 -0.124 0.000 0.919 851 N HN 0.382 nan 8.380 nan 0.000 0.548 852 W N 0.000 121.297 121.300 -0.006 0.000 2.388 852 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 852 W CA 0.000 57.354 57.345 0.014 0.000 1.226 852 W CB 0.000 29.471 29.460 0.018 0.000 1.126 852 W HN 0.000 nan 8.180 nan 0.000 0.535