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_E DATA FIRST_RESID 576 DATA SEQUENCE ANRWVPKXXX XXXXXXXXXX XXTELLDKDE VERKMKSLLN KLTLEMFDAI DATA SEQUENCE SSEILAIANI SVWETNGETL KAVIEQIFLK ACDEPHWSSM YAQLCGKVVK DATA SEQUENCE ELNPDITDET XXXKTGPKLV LHYLVARCHA EFDKGWTDKL PXXXXXXXXX DATA SEQUENCE XXXMSEEYYA AASAKRRGLG LVRFIGFLYR LNLLTGKMMF ECFRRLMKDL DATA SEQUENCE TDSPSEETLE SVVELLNTVG EQFETDSXXX XXXXXEGSQL LDSLFGILDN DATA SEQUENCE IIQTAKISSR IKFKLIDIKE LRHDKNWN 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 576 A HA 0.000 nan 4.320 nan 0.000 0.244 576 A C 0.000 177.598 177.584 0.024 0.000 1.274 576 A CA 0.000 52.049 52.037 0.020 0.000 0.836 576 A CB 0.000 19.014 19.000 0.023 0.000 0.831 577 N N 2.363 121.079 118.700 0.027 0.000 2.400 577 N HA 0.332 5.068 4.740 -0.006 0.000 0.267 577 N C 0.349 175.891 175.510 0.053 0.000 1.208 577 N CA 0.394 53.463 53.050 0.033 0.000 0.951 577 N CB 0.213 38.718 38.487 0.030 0.000 1.227 577 N HN 0.682 nan 8.380 nan 0.000 0.488 578 R N 0.394 120.932 120.500 0.062 0.000 3.151 578 R HA 0.476 4.813 4.340 -0.006 0.000 0.231 578 R C -0.742 175.656 176.300 0.163 0.000 1.511 578 R CA -0.869 55.296 56.100 0.107 0.000 1.047 578 R CB 1.155 31.511 30.300 0.093 0.000 1.565 578 R HN 0.380 nan 8.270 nan 0.000 0.513 579 W N 0.825 122.126 121.300 0.001 0.000 2.573 579 W HA 0.546 5.202 4.660 -0.006 0.000 0.326 579 W C -1.458 175.061 176.519 0.001 0.000 1.049 579 W CA -0.389 56.956 57.345 0.001 0.000 1.220 579 W CB 1.393 30.853 29.460 0.001 0.000 1.373 579 W HN 0.116 nan 8.180 nan 0.000 0.507 580 V N 8.282 127.760 119.914 -0.727 0.000 2.638 580 V HA 0.365 4.481 4.120 -0.006 0.000 0.306 580 V C -1.555 173.887 176.094 -1.086 0.000 1.052 580 V CA -1.504 60.412 62.300 -0.640 0.000 0.885 580 V CB 1.494 33.118 31.823 -0.331 0.000 0.999 580 V HN 0.609 nan 8.190 nan 0.000 0.424 581 P HA 0.397 nan 4.420 nan 0.000 0.219 581 P C -0.064 177.043 177.300 -0.323 0.000 1.231 581 P CA 0.662 63.444 63.100 -0.530 0.000 0.673 581 P CB 0.210 31.817 31.700 -0.155 0.000 0.768 599 E N 0.610 120.799 120.200 -0.017 0.000 2.195 599 E HA 0.751 5.097 4.350 -0.006 0.000 0.271 599 E C -1.462 175.147 176.600 0.015 0.000 0.923 599 E CA -0.907 55.488 56.400 -0.008 0.000 0.790 599 E CB 1.886 31.592 29.700 0.010 0.000 1.155 599 E HN 0.364 nan 8.360 nan 0.000 0.402 600 L N 4.343 125.569 121.223 0.005 0.000 2.303 600 L HA 0.638 4.974 4.340 -0.006 0.000 0.266 600 L C -1.379 175.509 176.870 0.029 0.000 1.011 600 L CA -0.948 53.910 54.840 0.030 0.000 0.818 600 L CB 1.313 43.377 42.059 0.009 0.000 1.326 600 L HN 0.600 nan 8.230 nan 0.000 0.435 601 L N 1.963 123.210 121.223 0.040 0.000 2.464 601 L HA 0.369 4.706 4.340 -0.006 0.000 0.266 601 L C -1.187 175.702 176.870 0.031 0.000 0.965 601 L CA -0.978 53.881 54.840 0.031 0.000 0.833 601 L CB 2.091 44.170 42.059 0.034 0.000 1.296 601 L HN 0.603 nan 8.230 nan 0.000 0.405 602 D N 1.918 122.331 120.400 0.022 0.000 2.433 602 D HA 0.139 4.775 4.640 -0.006 0.000 0.255 602 D C 0.654 176.967 176.300 0.022 0.000 1.226 602 D CA -0.495 53.517 54.000 0.021 0.000 1.015 602 D CB 1.100 41.908 40.800 0.013 0.000 1.091 602 D HN 0.365 nan 8.370 nan 0.000 0.527 603 K N -0.673 119.739 120.400 0.020 0.000 2.044 603 K HA -0.229 4.087 4.320 -0.006 0.000 0.210 603 K C 1.510 178.122 176.600 0.019 0.000 1.049 603 K CA 2.067 58.366 56.287 0.020 0.000 0.927 603 K CB -0.215 32.295 32.500 0.017 0.000 0.713 603 K HN 0.446 nan 8.250 nan 0.000 0.443 604 D N 0.764 121.174 120.400 0.015 0.000 2.084 604 D HA -0.143 4.494 4.640 -0.006 0.000 0.196 604 D C 1.637 177.947 176.300 0.017 0.000 0.985 604 D CA 1.325 55.334 54.000 0.015 0.000 0.826 604 D CB 0.070 40.876 40.800 0.009 0.000 0.978 604 D HN 0.187 nan 8.370 nan 0.000 0.456 605 E N -0.513 119.695 120.200 0.014 0.000 2.160 605 E HA -0.134 4.213 4.350 -0.006 0.000 0.195 605 E C 2.238 178.850 176.600 0.020 0.000 0.991 605 E CA 0.656 57.065 56.400 0.015 0.000 0.810 605 E CB 0.147 29.855 29.700 0.012 0.000 0.742 605 E HN 0.166 nan 8.360 nan 0.000 0.466 606 V N 1.312 121.239 119.914 0.023 0.000 2.358 606 V HA -0.236 3.881 4.120 -0.006 0.000 0.246 606 V C 2.010 178.118 176.094 0.023 0.000 1.047 606 V CA 1.783 64.098 62.300 0.026 0.000 1.035 606 V CB -0.345 31.496 31.823 0.031 0.000 0.658 606 V HN 0.239 nan 8.190 nan 0.000 0.452 607 E N -0.159 120.054 120.200 0.022 0.000 2.072 607 E HA -0.198 4.148 4.350 -0.006 0.000 0.191 607 E C 2.468 179.082 176.600 0.024 0.000 0.985 607 E CA 1.078 57.491 56.400 0.021 0.000 0.801 607 E CB -0.160 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 0.976 121.493 120.500 0.028 0.000 2.075 608 R HA -0.074 4.263 4.340 -0.006 0.000 0.232 608 R C 2.296 178.613 176.300 0.028 0.000 1.126 608 R CA 1.059 57.179 56.100 0.035 0.000 0.963 608 R CB -0.150 30.172 30.300 0.036 0.000 0.858 608 R HN 0.040 nan 8.270 nan 0.000 0.435 609 K N -0.100 120.313 120.400 0.022 0.000 2.097 609 K HA -0.024 4.292 4.320 -0.006 0.000 0.205 609 K C 2.117 178.723 176.600 0.011 0.000 1.050 609 K CA 0.984 57.280 56.287 0.016 0.000 0.938 609 K CB 0.037 32.546 32.500 0.015 0.000 0.718 609 K HN 0.088 nan 8.250 nan 0.000 0.442 610 M N 1.047 120.655 119.600 0.012 0.000 2.200 610 M HA -0.090 4.387 4.480 -0.006 0.000 0.265 610 M C 1.809 178.110 176.300 0.002 0.000 1.066 610 M CA 1.472 56.776 55.300 0.007 0.000 1.127 610 M CB -0.501 32.106 32.600 0.011 0.000 1.379 610 M HN 0.052 nan 8.290 nan 0.000 0.420 611 K N -0.394 120.010 120.400 0.006 0.000 2.009 611 K HA -0.165 4.151 4.320 -0.006 0.000 0.210 611 K C 2.279 178.880 176.600 0.002 0.000 1.049 611 K CA 1.867 58.156 56.287 0.004 0.000 0.929 611 K CB -0.407 32.103 32.500 0.016 0.000 0.714 611 K HN 0.195 nan 8.250 nan 0.000 0.440 612 S N 1.068 116.773 115.700 0.008 0.000 2.365 612 S HA -0.127 4.340 4.470 -0.006 0.000 0.225 612 S C 1.971 176.563 174.600 -0.013 0.000 1.039 612 S CA 1.145 59.346 58.200 0.002 0.000 1.033 612 S CB -0.205 63.002 63.200 0.011 0.000 0.887 612 S HN 0.204 nan 8.310 nan 0.000 0.447 613 L N 0.627 121.842 121.223 -0.014 0.000 2.056 613 L HA -0.000 4.337 4.340 -0.006 0.000 0.207 613 L C 2.264 179.116 176.870 -0.030 0.000 1.078 613 L CA 0.952 55.775 54.840 -0.028 0.000 0.749 613 L CB -0.390 41.654 42.059 -0.027 0.000 0.901 613 L HN 0.333 nan 8.230 nan 0.000 0.433 614 L N -0.469 120.752 121.223 -0.004 0.000 2.376 614 L HA -0.094 4.243 4.340 -0.006 0.000 0.219 614 L C 1.888 178.771 176.870 0.020 0.000 1.133 614 L CA 0.355 55.221 54.840 0.043 0.000 0.816 614 L CB -0.443 41.629 42.059 0.021 0.000 0.933 614 L HN 0.309 nan 8.230 nan 0.000 0.449 615 N N 0.253 118.939 118.700 -0.022 0.000 2.416 615 N HA -0.071 4.666 4.740 -0.006 0.000 0.177 615 N C 1.456 176.904 175.510 -0.103 0.000 1.036 615 N CA 0.887 53.907 53.050 -0.050 0.000 0.901 615 N CB 0.191 38.661 38.487 -0.028 0.000 0.976 615 N HN 0.351 nan 8.380 nan 0.000 0.444 616 K N -0.149 120.192 120.400 -0.098 0.000 2.361 616 K HA 0.121 4.438 4.320 -0.006 0.000 0.194 616 K C 0.040 176.541 176.600 -0.165 0.000 1.032 616 K CA -0.355 55.864 56.287 -0.113 0.000 1.048 616 K CB 0.442 32.898 32.500 -0.075 0.000 0.842 616 K HN -0.039 nan 8.250 nan 0.000 0.526 617 L N 2.986 124.091 121.223 -0.196 0.000 2.654 617 L HA -0.028 4.309 4.340 -0.006 0.000 0.271 617 L C 0.046 176.700 176.870 -0.361 0.000 1.169 617 L CA 1.032 55.725 54.840 -0.246 0.000 0.947 617 L CB -0.266 41.654 42.059 -0.233 0.000 1.232 617 L HN 0.172 nan 8.230 nan 0.000 0.486 618 T N 1.296 115.725 114.554 -0.209 0.000 2.887 618 T HA 0.329 4.675 4.350 -0.006 0.000 0.292 618 T C 0.561 175.258 174.700 -0.006 0.000 1.087 618 T CA -0.791 61.202 62.100 -0.178 0.000 1.009 618 T CB 0.898 69.695 68.868 -0.118 0.000 1.203 618 T HN 0.368 nan 8.240 nan 0.000 0.518 619 L N 0.472 121.699 121.223 0.006 0.000 2.275 619 L HA 0.198 4.534 4.340 -0.006 0.000 0.215 619 L C 2.353 179.247 176.870 0.039 0.000 1.119 619 L CA 1.864 56.716 54.840 0.019 0.000 0.790 619 L CB -0.943 41.110 42.059 -0.011 0.000 0.919 619 L HN 0.950 nan 8.230 nan 0.000 0.443 620 E N -1.138 119.082 120.200 0.033 0.000 2.060 620 E HA -0.125 4.221 4.350 -0.006 0.000 0.189 620 E C 1.322 177.950 176.600 0.046 0.000 0.974 620 E CA 0.667 57.085 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 0.325 nan 8.360 nan 0.000 0.453 621 M N 0.905 120.526 119.600 0.034 0.000 2.551 621 M HA 0.104 4.581 4.480 -0.006 0.000 0.252 621 M C 0.849 177.169 176.300 0.034 0.000 1.219 621 M CA -0.025 55.286 55.300 0.019 0.000 0.978 621 M CB -0.617 31.970 32.600 -0.022 0.000 1.533 621 M HN 0.154 nan 8.290 nan 0.000 0.474 622 F N 2.391 122.304 119.950 -0.062 0.000 2.010 622 F HA -0.249 4.277 4.527 -0.001 0.000 0.296 622 F C 1.846 177.623 175.800 -0.038 0.000 1.146 622 F CA 2.133 60.096 58.000 -0.062 0.000 1.181 622 F CB 0.021 38.984 39.000 -0.062 0.000 0.965 622 F HN 0.230 nan 8.300 nan 0.000 0.480 623 D N 0.422 120.971 120.400 0.248 0.000 2.190 623 D HA -0.219 4.418 4.640 -0.006 0.000 0.200 623 D C 2.202 178.490 176.300 -0.020 0.000 0.992 623 D CA 1.507 55.579 54.000 0.120 0.000 0.854 623 D CB -0.594 40.297 40.800 0.151 0.000 0.936 623 D HN 0.423 nan 8.370 nan 0.000 0.462 624 A N 0.335 123.143 122.820 -0.021 0.000 1.897 624 A HA -0.049 4.267 4.320 -0.006 0.000 0.215 624 A C 2.343 179.882 177.584 -0.075 0.000 1.181 624 A CA 0.649 52.664 52.037 -0.036 0.000 0.620 624 A CB -0.395 18.594 19.000 -0.019 0.000 0.821 624 A HN 0.172 nan 8.150 nan 0.000 0.443 625 I N 0.418 120.916 120.570 -0.121 0.000 2.480 625 I HA -0.146 4.021 4.170 -0.006 0.000 0.251 625 I C 2.665 178.666 176.117 -0.194 0.000 1.124 625 I CA 1.213 62.429 61.300 -0.141 0.000 1.444 625 I CB -0.106 37.806 38.000 -0.147 0.000 1.098 625 I HN 0.447 nan 8.210 nan 0.000 0.428 626 S N 0.335 115.836 115.700 -0.332 0.000 2.447 626 S HA -0.141 4.325 4.470 -0.006 0.000 0.233 626 S C 2.075 176.568 174.600 -0.177 0.000 1.006 626 S CA 1.116 59.098 58.200 -0.363 0.000 0.957 626 S CB -0.595 62.170 63.200 -0.726 0.000 0.773 626 S HN 0.534 nan 8.310 nan 0.000 0.507 627 S N 1.752 117.376 115.700 -0.125 0.000 2.414 627 S HA 0.043 4.510 4.470 -0.006 0.000 0.227 627 S C 1.731 176.305 174.600 -0.044 0.000 1.022 627 S CA 0.524 58.688 58.200 -0.061 0.000 0.958 627 S CB -0.516 62.662 63.200 -0.036 0.000 0.797 627 S HN 0.634 nan 8.310 nan 0.000 0.493 628 E N 1.095 121.263 120.200 -0.052 0.000 2.152 628 E HA 0.059 4.406 4.350 -0.006 0.000 0.192 628 E C 1.933 178.517 176.600 -0.027 0.000 0.983 628 E CA 0.985 57.365 56.400 -0.032 0.000 0.818 628 E CB -0.289 29.391 29.700 -0.033 0.000 0.758 628 E HN 0.580 nan 8.360 nan 0.000 0.467 629 I N 0.862 121.405 120.570 -0.045 0.000 2.315 629 I HA -0.226 3.941 4.170 -0.006 0.000 0.248 629 I C 2.390 178.499 176.117 -0.014 0.000 1.117 629 I CA 0.453 61.736 61.300 -0.028 0.000 1.404 629 I CB -0.043 37.932 38.000 -0.043 0.000 1.071 629 I HN 0.116 nan 8.210 nan 0.000 0.419 630 L N 1.125 122.334 121.223 -0.023 0.000 2.141 630 L HA -0.057 4.280 4.340 -0.006 0.000 0.209 630 L C 2.467 179.335 176.870 -0.003 0.000 1.094 630 L CA 1.745 56.577 54.840 -0.012 0.000 0.763 630 L CB -0.598 41.451 42.059 -0.017 0.000 0.908 630 L HN 0.154 nan 8.230 nan 0.000 0.437 631 A N -0.683 122.136 122.820 -0.000 0.000 2.014 631 A HA -0.073 4.244 4.320 -0.006 0.000 0.218 631 A C 2.191 179.790 177.584 0.026 0.000 1.163 631 A CA 1.624 53.669 52.037 0.014 0.000 0.652 631 A CB -0.675 18.334 19.000 0.015 0.000 0.808 631 A HN 0.505 nan 8.150 nan 0.000 0.449 632 I N -0.820 119.763 120.570 0.021 0.000 2.584 632 I HA -0.110 4.056 4.170 -0.006 0.000 0.255 632 I C 2.765 178.902 176.117 0.035 0.000 1.145 632 I CA 0.830 62.149 61.300 0.032 0.000 1.462 632 I CB -0.202 37.814 38.000 0.027 0.000 1.102 632 I HN 0.315 nan 8.210 nan 0.000 0.433 633 A N 0.732 123.566 122.820 0.024 0.000 2.014 633 A HA -0.109 4.208 4.320 -0.006 0.000 0.218 633 A C 1.819 179.402 177.584 -0.002 0.000 1.163 633 A CA 1.248 53.297 52.037 0.020 0.000 0.652 633 A CB -0.432 18.577 19.000 0.015 0.000 0.808 633 A HN 0.346 nan 8.150 nan 0.000 0.449 634 N N 0.011 118.707 118.700 -0.008 0.000 2.521 634 N HA 0.083 4.819 4.740 -0.006 0.000 0.188 634 N C 1.236 176.722 175.510 -0.041 0.000 1.146 634 N CA 0.338 53.364 53.050 -0.040 0.000 0.893 634 N CB -0.244 38.222 38.487 -0.035 0.000 0.975 634 N HN 0.552 nan 8.380 nan 0.000 0.451 635 I N -0.034 120.552 120.570 0.027 0.000 2.567 635 I HA -0.181 3.986 4.170 -0.006 0.000 0.257 635 I C 1.460 177.606 176.117 0.050 0.000 1.184 635 I CA 0.719 62.080 61.300 0.101 0.000 1.451 635 I CB -0.087 37.987 38.000 0.124 0.000 1.089 635 I HN -0.009 nan 8.210 nan 0.000 0.441 636 S N 0.451 116.145 115.700 -0.010 0.000 2.595 636 S HA -0.086 4.381 4.470 -0.006 0.000 0.235 636 S C 2.055 176.586 174.600 -0.115 0.000 0.974 636 S CA 0.957 59.146 58.200 -0.018 0.000 0.942 636 S CB -0.303 62.896 63.200 -0.000 0.000 0.766 636 S HN 0.511 nan 8.310 nan 0.000 0.536 637 V N -1.856 117.879 119.914 -0.299 0.000 2.626 637 V HA -0.012 4.105 4.120 -0.006 0.000 0.252 637 V C 1.043 176.816 176.094 -0.535 0.000 1.067 637 V CA 0.939 62.917 62.300 -0.536 0.000 1.081 637 V CB -0.908 30.379 31.823 -0.894 0.000 0.686 637 V HN 0.692 nan 8.190 nan 0.000 0.468 638 W N 0.931 122.237 121.300 0.010 0.000 3.151 638 W HA 0.577 5.233 4.660 -0.006 0.000 0.424 638 W C 0.496 177.023 176.519 0.013 0.000 1.012 638 W CA -0.599 56.752 57.345 0.010 0.000 2.018 638 W CB 0.010 29.475 29.460 0.008 0.000 1.087 638 W HN 0.259 nan 8.180 nan 0.000 0.740 639 E N -0.741 119.538 120.200 0.131 0.000 2.369 639 E HA 0.287 4.634 4.350 -0.006 0.000 0.270 639 E C 0.238 176.875 176.600 0.062 0.000 0.909 639 E CA -0.462 55.998 56.400 0.100 0.000 0.775 639 E CB 2.386 32.138 29.700 0.087 0.000 1.270 639 E HN -0.261 nan 8.360 nan 0.000 0.445 640 T N 0.299 114.889 114.554 0.060 0.000 2.866 640 T HA -0.013 4.334 4.350 -0.006 0.000 0.250 640 T C 0.874 175.601 174.700 0.044 0.000 1.033 640 T CA 0.615 62.743 62.100 0.045 0.000 1.145 640 T CB -0.006 68.887 68.868 0.042 0.000 0.866 640 T HN 0.293 nan 8.240 nan 0.000 0.434 641 N N 0.920 119.651 118.700 0.051 0.000 2.279 641 N HA 0.236 4.972 4.740 -0.006 0.000 0.226 641 N C 0.923 176.487 175.510 0.091 0.000 1.126 641 N CA 0.137 53.222 53.050 0.059 0.000 0.846 641 N CB 0.378 38.890 38.487 0.041 0.000 1.050 641 N HN 0.479 nan 8.380 nan 0.000 0.502 642 G N 2.503 111.360 108.800 0.096 0.000 2.421 642 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.300 642 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.300 642 G C 1.157 176.146 174.900 0.147 0.000 0.974 642 G CA 0.795 45.973 45.100 0.131 0.000 1.062 642 G HN 0.486 nan 8.290 nan 0.000 0.514 643 E N -0.647 119.608 120.200 0.093 0.000 2.106 643 E HA -0.135 4.211 4.350 -0.006 0.000 0.192 643 E C 2.061 178.707 176.600 0.077 0.000 0.984 643 E CA 1.628 58.070 56.400 0.070 0.000 0.806 643 E CB -0.883 28.846 29.700 0.048 0.000 0.750 643 E HN 0.405 nan 8.360 nan 0.000 0.458 644 T N 1.999 116.602 114.554 0.082 0.000 2.737 644 T HA -0.092 4.255 4.350 -0.006 0.000 0.265 644 T C 1.840 176.597 174.700 0.094 0.000 1.038 644 T CA 1.179 63.325 62.100 0.076 0.000 1.144 644 T CB -0.324 68.587 68.868 0.071 0.000 0.866 644 T HN 0.065 nan 8.240 nan 0.000 0.434 645 L N 1.504 122.800 121.223 0.121 0.000 2.042 645 L HA -0.062 4.274 4.340 -0.006 0.000 0.210 645 L C 2.138 179.154 176.870 0.244 0.000 1.076 645 L CA 1.835 56.766 54.840 0.152 0.000 0.749 645 L CB -0.604 41.525 42.059 0.117 0.000 0.893 645 L HN 0.114 nan 8.230 nan 0.000 0.432 646 K N -0.544 120.027 120.400 0.285 0.000 2.074 646 K HA -0.167 4.150 4.320 -0.006 0.000 0.209 646 K C 2.061 178.701 176.600 0.066 0.000 1.048 646 K CA 1.495 57.865 56.287 0.138 0.000 0.926 646 K CB -0.430 32.043 32.500 -0.046 0.000 0.713 646 K HN 0.520 nan 8.250 nan 0.000 0.444 647 A N 0.908 123.766 122.820 0.063 0.000 1.898 647 A HA -0.093 4.223 4.320 -0.006 0.000 0.216 647 A C 2.372 179.988 177.584 0.054 0.000 1.181 647 A CA 1.192 53.253 52.037 0.041 0.000 0.620 647 A CB -0.561 18.461 19.000 0.037 0.000 0.819 647 A HN 0.063 nan 8.150 nan 0.000 0.442 648 V N 0.830 120.790 119.914 0.076 0.000 2.287 648 V HA -0.275 3.842 4.120 -0.006 0.000 0.248 648 V C 2.434 178.593 176.094 0.107 0.000 1.053 648 V CA 1.888 64.235 62.300 0.079 0.000 1.027 648 V CB -0.714 31.157 31.823 0.080 0.000 0.646 648 V HN 0.522 nan 8.190 nan 0.000 0.447 649 I N 0.053 120.707 120.570 0.140 0.000 2.286 649 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 649 I C 2.510 178.704 176.117 0.129 0.000 1.115 649 I CA 1.770 63.177 61.300 0.179 0.000 1.392 649 I CB -1.213 36.892 38.000 0.175 0.000 1.065 649 I HN 0.538 nan 8.210 nan 0.000 0.418 650 E N 0.951 121.173 120.200 0.037 0.000 2.031 650 E HA -0.249 4.098 4.350 -0.006 0.000 0.193 650 E C 2.164 178.800 176.600 0.060 0.000 0.994 650 E CA 1.344 57.744 56.400 0.000 0.000 0.800 650 E CB 0.020 29.708 29.700 -0.020 0.000 0.752 650 E HN 0.544 nan 8.360 nan 0.000 0.447 651 Q N 0.080 119.905 119.800 0.042 0.000 2.124 651 Q HA -0.145 4.192 4.340 -0.006 0.000 0.202 651 Q C 2.386 178.366 176.000 -0.034 0.000 0.977 651 Q CA 1.295 57.102 55.803 0.006 0.000 0.850 651 Q CB -0.082 28.657 28.738 0.001 0.000 0.901 651 Q HN 0.440 nan 8.270 nan 0.000 0.429 652 I N -0.068 120.513 120.570 0.019 0.000 2.226 652 I HA -0.274 3.892 4.170 -0.006 0.000 0.245 652 I C 1.933 177.918 176.117 -0.221 0.000 1.100 652 I CA 1.343 62.600 61.300 -0.072 0.000 1.374 652 I CB -0.294 37.771 38.000 0.108 0.000 1.057 652 I HN 0.135 nan 8.210 nan 0.000 0.413 653 F N 0.752 120.566 119.950 -0.227 0.000 2.095 653 F HA -0.242 4.283 4.527 -0.005 0.000 0.298 653 F C 2.402 178.016 175.800 -0.311 0.000 1.104 653 F CA 1.268 59.096 58.000 -0.287 0.000 1.232 653 F CB -0.294 38.697 39.000 -0.016 0.000 0.987 653 F HN -0.047 nan 8.300 nan 0.000 0.475 654 L N -0.433 120.780 121.223 -0.016 0.000 2.042 654 L HA -0.258 4.078 4.340 -0.006 0.000 0.210 654 L C 2.576 179.331 176.870 -0.192 0.000 1.076 654 L CA 1.184 55.978 54.840 -0.076 0.000 0.749 654 L CB -0.651 41.384 42.059 -0.040 0.000 0.893 654 L HN 0.050 nan 8.230 nan 0.000 0.432 655 K N 0.371 120.581 120.400 -0.317 0.000 2.002 655 K HA -0.117 4.199 4.320 -0.006 0.000 0.209 655 K C 2.138 178.398 176.600 -0.566 0.000 1.048 655 K CA 1.628 57.630 56.287 -0.474 0.000 0.930 655 K CB -0.427 31.614 32.500 -0.765 0.000 0.714 655 K HN 0.266 nan 8.250 nan 0.000 0.438 656 A N 0.323 122.657 122.820 -0.811 0.000 2.070 656 A HA -0.165 4.151 4.320 -0.006 0.000 0.220 656 A C 2.423 179.817 177.584 -0.316 0.000 1.159 656 A CA 1.610 53.255 52.037 -0.653 0.000 0.656 656 A CB -0.665 17.472 19.000 -1.439 0.000 0.800 656 A HN 0.425 nan 8.150 nan 0.000 0.453 657 C N -1.027 118.104 119.300 -0.282 0.000 2.634 657 C HA 0.105 4.561 4.460 -0.006 0.000 0.268 657 C C 1.634 176.567 174.990 -0.095 0.000 1.322 657 C CA 0.401 59.332 59.018 -0.145 0.000 1.737 657 C CB -0.617 27.056 27.740 -0.111 0.000 1.976 657 C HN 0.551 nan 8.230 nan 0.000 0.547 658 D N 0.729 121.078 120.400 -0.084 0.000 2.367 658 D HA 0.041 4.678 4.640 -0.006 0.000 0.207 658 D C 0.459 176.775 176.300 0.028 0.000 1.034 658 D CA 0.663 54.641 54.000 -0.036 0.000 0.861 658 D CB 0.031 40.810 40.800 -0.035 0.000 0.943 658 D HN 0.604 nan 8.370 nan 0.000 0.515 659 E N 0.411 120.659 120.200 0.079 0.000 3.386 659 E HA 0.152 4.499 4.350 -0.006 0.000 0.236 659 E C -2.092 174.641 176.600 0.221 0.000 1.227 659 E CA -1.305 55.222 56.400 0.212 0.000 0.970 659 E CB 1.741 31.732 29.700 0.484 0.000 1.343 659 E HN -0.078 nan 8.360 nan 0.000 0.397 660 P HA -0.185 nan 4.420 nan 0.000 0.221 660 P C 0.982 178.331 177.300 0.082 0.000 1.145 660 P CA 1.058 64.225 63.100 0.111 0.000 0.795 660 P CB 0.117 31.849 31.700 0.054 0.000 0.775 661 H N -2.202 116.783 119.070 -0.142 0.000 2.521 661 H HA -0.075 4.478 4.556 -0.006 0.000 0.286 661 H C 0.694 175.762 175.328 -0.434 0.000 1.034 661 H CA 1.250 57.070 56.048 -0.380 0.000 1.278 661 H CB -0.124 29.208 29.762 -0.717 0.000 1.386 661 H HN 0.168 nan 8.280 nan 0.000 0.567 662 W N -0.459 120.864 121.300 0.039 0.000 2.846 662 W HA 0.296 4.950 4.660 -0.009 0.000 0.391 662 W C 1.575 178.026 176.519 -0.115 0.000 1.011 662 W CA -0.192 57.069 57.345 -0.139 0.000 1.832 662 W CB -0.028 29.278 29.460 -0.256 0.000 1.151 662 W HN 0.128 nan 8.180 nan 0.000 0.582 663 S N 0.962 116.772 115.700 0.183 0.000 2.374 663 S HA -0.222 4.244 4.470 -0.006 0.000 0.227 663 S C 2.148 176.740 174.600 -0.013 0.000 1.037 663 S CA 2.485 60.864 58.200 0.298 0.000 1.024 663 S CB -0.168 63.344 63.200 0.521 0.000 0.861 663 S HN 0.360 nan 8.310 nan 0.000 0.456 664 S N 1.116 116.327 115.700 -0.815 0.000 2.402 664 S HA -0.042 4.425 4.470 -0.006 0.000 0.229 664 S C 1.836 176.256 174.600 -0.301 0.000 1.021 664 S CA 1.163 58.741 58.200 -1.037 0.000 0.974 664 S CB -0.433 61.995 63.200 -1.286 0.000 0.800 664 S HN 0.540 nan 8.310 nan 0.000 0.484 665 M N -0.055 119.434 119.600 -0.185 0.000 2.123 665 M HA -0.010 4.466 4.480 -0.006 0.000 0.263 665 M C 1.747 178.092 176.300 0.076 0.000 1.069 665 M CA 1.466 56.720 55.300 -0.076 0.000 1.133 665 M CB -0.253 32.273 32.600 -0.124 0.000 1.356 665 M HN 0.285 nan 8.290 nan 0.000 0.415 666 Y N 0.506 120.904 120.300 0.163 0.000 2.256 666 Y HA -0.168 4.381 4.550 -0.002 0.000 0.288 666 Y C 2.645 178.738 175.900 0.321 0.000 1.155 666 Y CA 1.433 59.640 58.100 0.178 0.000 1.203 666 Y CB -1.348 37.136 38.460 0.041 0.000 0.980 666 Y HN 0.388 nan 8.280 nan 0.000 0.530 667 A N -0.198 122.916 122.820 0.490 0.000 1.933 667 A HA -0.230 4.087 4.320 -0.006 0.000 0.218 667 A C 2.134 179.846 177.584 0.215 0.000 1.175 667 A CA 1.670 53.902 52.037 0.324 0.000 0.628 667 A CB -0.600 18.500 19.000 0.167 0.000 0.814 667 A HN 0.536 nan 8.150 nan 0.000 0.444 668 Q N -1.145 118.772 119.800 0.194 0.000 2.172 668 Q HA -0.095 4.242 4.340 -0.006 0.000 0.200 668 Q C 2.014 178.229 176.000 0.359 0.000 0.964 668 Q CA 1.159 57.082 55.803 0.201 0.000 0.855 668 Q CB -0.286 28.487 28.738 0.059 0.000 0.918 668 Q HN 0.597 nan 8.270 nan 0.000 0.444 669 L N 0.259 121.718 121.223 0.392 0.000 2.083 669 L HA -0.172 4.165 4.340 -0.006 0.000 0.209 669 L C 2.018 179.003 176.870 0.192 0.000 1.083 669 L CA 1.709 56.688 54.840 0.232 0.000 0.752 669 L CB -0.596 41.555 42.059 0.153 0.000 0.899 669 L HN 0.217 nan 8.230 nan 0.000 0.433 670 C N -0.052 119.390 119.300 0.236 0.000 2.440 670 C HA 0.018 4.474 4.460 -0.006 0.000 0.278 670 C C 2.787 177.867 174.990 0.150 0.000 1.295 670 C CA 0.504 59.648 59.018 0.211 0.000 1.738 670 C CB -1.923 25.975 27.740 0.262 0.000 1.987 670 C HN 0.750 nan 8.230 nan 0.000 0.492 671 G N 0.358 109.244 108.800 0.143 0.000 2.442 671 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.219 671 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.219 671 G C 1.658 176.617 174.900 0.098 0.000 1.141 671 G CA 1.155 46.317 45.100 0.103 0.000 0.763 671 G HN 0.652 nan 8.290 nan 0.000 0.554 672 K N -0.002 120.474 120.400 0.128 0.000 2.062 672 K HA 0.037 4.354 4.320 -0.006 0.000 0.205 672 K C 2.535 179.172 176.600 0.062 0.000 1.051 672 K CA 0.916 57.265 56.287 0.103 0.000 0.941 672 K CB -0.194 32.383 32.500 0.128 0.000 0.719 672 K HN 0.148 nan 8.250 nan 0.000 0.440 673 V N 1.035 120.987 119.914 0.064 0.000 2.332 673 V HA -0.234 3.883 4.120 -0.006 0.000 0.248 673 V C 2.327 178.436 176.094 0.025 0.000 1.055 673 V CA 1.542 63.867 62.300 0.041 0.000 1.038 673 V CB -0.171 31.688 31.823 0.060 0.000 0.651 673 V HN 0.174 nan 8.190 nan 0.000 0.450 674 V N -0.350 119.588 119.914 0.040 0.000 2.343 674 V HA -0.274 3.843 4.120 -0.006 0.000 0.247 674 V C 2.386 178.486 176.094 0.011 0.000 1.051 674 V CA 2.362 64.676 62.300 0.022 0.000 1.036 674 V CB -0.566 31.281 31.823 0.040 0.000 0.654 674 V HN 0.527 nan 8.190 nan 0.000 0.451 675 K N -0.330 120.084 120.400 0.022 0.000 2.167 675 K HA -0.050 4.267 4.320 -0.006 0.000 0.203 675 K C 1.477 178.082 176.600 0.008 0.000 1.052 675 K CA 1.088 57.385 56.287 0.016 0.000 0.956 675 K CB 0.140 32.656 32.500 0.027 0.000 0.735 675 K HN 0.525 nan 8.250 nan 0.000 0.451 676 E N 0.534 120.740 120.200 0.009 0.000 2.624 676 E HA 0.051 4.398 4.350 -0.006 0.000 0.210 676 E C -0.776 175.816 176.600 -0.013 0.000 0.997 676 E CA -0.357 56.044 56.400 0.001 0.000 0.999 676 E CB 0.585 30.291 29.700 0.010 0.000 1.040 676 E HN 0.074 nan 8.360 nan 0.000 0.469 677 L N 1.855 123.064 121.223 -0.022 0.000 2.439 677 L HA 0.112 4.449 4.340 -0.006 0.000 0.269 677 L C 0.223 177.061 176.870 -0.053 0.000 1.179 677 L CA -0.092 54.723 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 -0.082 nan 8.230 nan 0.000 0.467 678 N N 4.667 123.326 118.700 -0.068 0.000 2.427 678 N HA 0.078 4.815 4.740 -0.006 0.000 0.269 678 N C -1.963 173.492 175.510 -0.092 0.000 1.235 678 N CA -1.406 51.594 53.050 -0.084 0.000 0.934 678 N CB 1.036 39.454 38.487 -0.114 0.000 1.121 678 N HN 0.392 nan 8.380 nan 0.000 0.480 679 P HA -0.034 nan 4.420 nan 0.000 0.225 679 P C 0.080 177.331 177.300 -0.083 0.000 1.148 679 P CA 0.886 63.944 63.100 -0.070 0.000 0.779 679 P CB 0.350 32.019 31.700 -0.052 0.000 0.780 680 D N -0.865 119.472 120.400 -0.104 0.000 2.363 680 D HA 0.035 4.672 4.640 -0.006 0.000 0.226 680 D C 0.768 176.982 176.300 -0.143 0.000 1.020 680 D CA 0.307 54.234 54.000 -0.122 0.000 0.892 680 D CB -0.244 40.465 40.800 -0.152 0.000 0.900 680 D HN 0.256 nan 8.370 nan 0.000 0.531 681 I N 1.594 122.081 120.570 -0.138 0.000 2.471 681 I HA 0.020 4.186 4.170 -0.006 0.000 0.286 681 I C 0.785 176.846 176.117 -0.093 0.000 1.079 681 I CA 0.052 61.271 61.300 -0.134 0.000 1.398 681 I CB 0.750 38.670 38.000 -0.134 0.000 1.403 681 I HN -0.142 nan 8.210 nan 0.000 0.530 682 T N 1.297 115.808 114.554 -0.071 0.000 2.856 682 T HA 0.466 4.813 4.350 -0.006 0.000 0.283 682 T C -0.836 173.863 174.700 -0.002 0.000 1.008 682 T CA -0.880 61.198 62.100 -0.036 0.000 0.997 682 T CB 2.286 71.136 68.868 -0.030 0.000 0.992 682 T HN 0.459 nan 8.240 nan 0.000 0.454 683 D N 0.942 121.354 120.400 0.021 0.000 2.593 683 D HA 0.429 5.066 4.640 -0.006 0.000 0.251 683 D C 0.605 176.929 176.300 0.041 0.000 1.140 683 D CA -0.366 53.672 54.000 0.063 0.000 0.855 683 D CB 1.573 42.462 40.800 0.149 0.000 1.267 683 D HN 0.788 nan 8.370 nan 0.000 0.532 684 E N 2.170 122.391 120.200 0.035 0.000 2.357 684 E HA 0.225 4.572 4.350 -0.006 0.000 0.194 684 E C 0.643 177.252 176.600 0.016 0.000 1.177 684 E CA 0.503 56.915 56.400 0.021 0.000 0.998 684 E CB -0.637 29.074 29.700 0.020 0.000 1.106 684 E HN 0.557 nan 8.360 nan 0.000 0.470 690 T N -1.567 112.961 114.554 -0.043 0.000 2.864 690 T HA 0.843 5.190 4.350 -0.006 0.000 0.289 690 T C 0.731 175.392 174.700 -0.065 0.000 1.082 690 T CA 0.072 62.137 62.100 -0.059 0.000 1.009 690 T CB 1.823 70.658 68.868 -0.054 0.000 1.234 690 T HN 0.948 nan 8.240 nan 0.000 0.526 691 G N 1.584 110.336 108.800 -0.081 0.000 2.583 691 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.292 691 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.292 691 G C -1.779 173.074 174.900 -0.078 0.000 1.203 691 G CA 0.361 45.416 45.100 -0.075 0.000 0.987 691 G HN 0.790 nan 8.290 nan 0.000 0.554 692 P HA 0.032 nan 4.420 nan 0.000 0.214 692 P C 1.748 179.034 177.300 -0.022 0.000 1.162 692 P CA 2.090 65.171 63.100 -0.032 0.000 0.879 692 P CB -0.196 31.496 31.700 -0.013 0.000 0.786 693 K N -0.988 119.404 120.400 -0.012 0.000 2.286 693 K HA -0.169 4.147 4.320 -0.006 0.000 0.203 693 K C 1.913 178.527 176.600 0.023 0.000 1.045 693 K CA 0.920 57.215 56.287 0.013 0.000 0.935 693 K CB -0.727 31.777 32.500 0.007 0.000 0.737 693 K HN 0.078 nan 8.250 nan 0.000 0.460 694 L N 0.350 121.547 121.223 -0.043 0.000 2.068 694 L HA -0.112 4.225 4.340 -0.006 0.000 0.204 694 L C 1.936 178.699 176.870 -0.179 0.000 1.076 694 L CA 1.367 56.145 54.840 -0.103 0.000 0.753 694 L CB -0.148 41.779 42.059 -0.220 0.000 0.910 694 L HN -0.120 nan 8.230 nan 0.000 0.439 695 V N -0.607 119.185 119.914 -0.202 0.000 2.515 695 V HA -0.252 3.865 4.120 -0.006 0.000 0.250 695 V C 2.515 178.656 176.094 0.078 0.000 1.058 695 V CA 1.431 63.648 62.300 -0.138 0.000 1.064 695 V CB -0.689 31.087 31.823 -0.078 0.000 0.675 695 V HN 0.333 nan 8.190 nan 0.000 0.461 696 L N -0.335 120.941 121.223 0.088 0.000 2.012 696 L HA -0.202 4.134 4.340 -0.006 0.000 0.210 696 L C 2.583 179.564 176.870 0.184 0.000 1.073 696 L CA 2.176 57.092 54.840 0.126 0.000 0.748 696 L CB -1.023 41.096 42.059 0.100 0.000 0.891 696 L HN 0.427 nan 8.230 nan 0.000 0.431 697 H N -1.650 117.507 119.070 0.146 0.000 2.357 697 H HA -0.200 4.353 4.556 -0.006 0.000 0.301 697 H C 2.258 177.742 175.328 0.261 0.000 1.082 697 H CA 1.860 58.022 56.048 0.189 0.000 1.342 697 H CB 0.103 29.978 29.762 0.189 0.000 1.389 697 H HN 0.250 nan 8.280 nan 0.000 0.511 698 Y N 1.141 121.503 120.300 0.103 0.000 2.097 698 Y HA -0.232 4.315 4.550 -0.005 0.000 0.282 698 Y C 3.062 178.929 175.900 -0.054 0.000 1.152 698 Y CA 1.154 59.269 58.100 0.024 0.000 1.136 698 Y CB -0.926 37.568 38.460 0.055 0.000 0.975 698 Y HN 0.129 nan 8.280 nan 0.000 0.498 699 L N -1.235 120.108 121.223 0.201 0.000 2.013 699 L HA -0.270 4.067 4.340 -0.006 0.000 0.212 699 L C 2.347 179.267 176.870 0.083 0.000 1.073 699 L CA 1.374 56.322 54.840 0.181 0.000 0.753 699 L CB -1.142 41.073 42.059 0.259 0.000 0.890 699 L HN 0.065 nan 8.230 nan 0.000 0.432 700 V N 0.084 120.021 119.914 0.040 0.000 2.295 700 V HA -0.308 3.808 4.120 -0.006 0.000 0.246 700 V C 2.793 178.865 176.094 -0.037 0.000 1.049 700 V CA 1.893 64.185 62.300 -0.014 0.000 1.024 700 V CB -1.006 30.811 31.823 -0.011 0.000 0.648 700 V HN 0.499 nan 8.190 nan 0.000 0.447 701 A N 0.458 123.205 122.820 -0.121 0.000 1.883 701 A HA -0.277 4.040 4.320 -0.006 0.000 0.217 701 A C 2.308 179.836 177.584 -0.094 0.000 1.186 701 A CA 2.261 54.239 52.037 -0.098 0.000 0.624 701 A CB -0.593 18.272 19.000 -0.225 0.000 0.822 701 A HN 0.447 nan 8.150 nan 0.000 0.444 702 R N -0.112 120.246 120.500 -0.237 0.000 2.152 702 R HA -0.101 4.235 4.340 -0.006 0.000 0.232 702 R C 1.877 177.986 176.300 -0.319 0.000 1.117 702 R CA 1.950 57.794 56.100 -0.426 0.000 0.981 702 R CB -1.639 28.130 30.300 -0.885 0.000 0.870 702 R HN 0.571 nan 8.270 nan 0.000 0.451 703 C N -0.532 118.699 119.300 -0.114 0.000 2.473 703 C HA -0.049 4.408 4.460 -0.006 0.000 0.279 703 C C 2.444 177.503 174.990 0.114 0.000 1.250 703 C CA 0.796 59.905 59.018 0.151 0.000 1.713 703 C CB -1.086 26.701 27.740 0.078 0.000 2.066 703 C HN 0.570 nan 8.230 nan 0.000 0.474 704 H N 0.850 119.965 119.070 0.075 0.000 2.321 704 H HA -0.170 4.382 4.556 -0.005 0.000 0.295 704 H C 2.391 177.800 175.328 0.135 0.000 1.102 704 H CA 2.155 58.259 56.048 0.093 0.000 1.266 704 H CB -0.860 28.913 29.762 0.018 0.000 1.363 704 H HN 0.523 nan 8.280 nan 0.000 0.492 705 A N 1.612 124.542 122.820 0.183 0.000 1.841 705 A HA -0.190 4.127 4.320 -0.006 0.000 0.216 705 A C 2.349 180.019 177.584 0.144 0.000 1.199 705 A CA 1.827 53.932 52.037 0.113 0.000 0.621 705 A CB -0.304 18.709 19.000 0.022 0.000 0.835 705 A HN 0.335 nan 8.150 nan 0.000 0.445 706 E N -1.062 119.233 120.200 0.158 0.000 2.160 706 E HA -0.186 4.160 4.350 -0.006 0.000 0.195 706 E C 1.738 178.494 176.600 0.261 0.000 0.991 706 E CA 1.092 57.611 56.400 0.198 0.000 0.810 706 E CB -0.489 29.369 29.700 0.263 0.000 0.742 706 E HN 0.701 nan 8.360 nan 0.000 0.466 707 F N 2.143 122.196 119.950 0.171 0.000 2.206 707 F HA -0.120 4.404 4.527 -0.006 0.000 0.298 707 F C 1.543 177.432 175.800 0.149 0.000 1.090 707 F CA 1.237 59.356 58.000 0.198 0.000 1.323 707 F CB 0.164 39.250 39.000 0.145 0.000 1.028 707 F HN -0.133 nan 8.300 nan 0.000 0.492 708 D N 0.296 120.852 120.400 0.261 0.000 2.218 708 D HA -0.144 4.493 4.640 -0.006 0.000 0.204 708 D C 2.014 178.333 176.300 0.032 0.000 0.976 708 D CA 0.960 55.041 54.000 0.136 0.000 0.853 708 D CB -0.268 40.620 40.800 0.147 0.000 0.939 708 D HN 0.325 nan 8.370 nan 0.000 0.481 709 K N 0.375 120.808 120.400 0.055 0.000 2.152 709 K HA 0.016 4.332 4.320 -0.006 0.000 0.206 709 K C 1.362 177.969 176.600 0.013 0.000 1.048 709 K CA 0.828 57.141 56.287 0.043 0.000 0.933 709 K CB -0.294 32.251 32.500 0.074 0.000 0.721 709 K HN 0.212 nan 8.250 nan 0.000 0.447 710 G N 1.040 109.817 108.800 -0.038 0.000 2.806 710 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.236 710 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.236 710 G C -0.572 174.401 174.900 0.122 0.000 1.387 710 G CA 0.117 45.111 45.100 -0.177 0.000 0.884 710 G HN 0.461 nan 8.290 nan 0.000 0.560 711 W N -2.891 118.316 121.300 -0.155 0.000 2.926 711 W HA 0.688 5.345 4.660 -0.005 0.000 0.361 711 W C -0.097 176.367 176.519 -0.092 0.000 1.195 711 W CA -0.326 56.952 57.345 -0.112 0.000 1.177 711 W CB 0.304 29.696 29.460 -0.114 0.000 1.453 711 W HN 1.422 nan 8.180 nan 0.000 0.571 712 T N -1.472 113.178 114.554 0.159 0.000 2.912 712 T HA 0.329 4.676 4.350 -0.006 0.000 0.288 712 T C -0.280 174.542 174.700 0.203 0.000 1.030 712 T CA 0.013 62.148 62.100 0.059 0.000 1.020 712 T CB 2.348 71.232 68.868 0.027 0.000 1.056 712 T HN 0.587 nan 8.240 nan 0.000 0.480 713 D N 1.090 121.561 120.400 0.119 0.000 2.146 713 D HA 0.019 4.656 4.640 -0.006 0.000 0.209 713 D C 0.302 176.651 176.300 0.082 0.000 0.973 713 D CA 0.835 54.918 54.000 0.138 0.000 0.860 713 D CB 0.036 40.894 40.800 0.097 0.000 1.015 713 D HN 0.596 nan 8.370 nan 0.000 0.465 714 K N 0.692 121.125 120.400 0.055 0.000 2.351 714 K HA 0.310 4.626 4.320 -0.006 0.000 0.287 714 K C -0.047 176.589 176.600 0.060 0.000 1.068 714 K CA -0.206 56.111 56.287 0.050 0.000 0.998 714 K CB 0.308 32.830 32.500 0.036 0.000 0.968 714 K HN 0.119 nan 8.250 nan 0.000 0.464 715 L N 2.786 124.055 121.223 0.075 0.000 2.307 715 L HA 0.631 4.968 4.340 -0.006 0.000 0.282 715 L C -0.473 176.520 176.870 0.203 0.000 1.051 715 L CA -1.314 53.589 54.840 0.104 0.000 0.804 715 L CB -0.498 41.582 42.059 0.035 0.000 1.197 715 L HN 0.780 nan 8.230 nan 0.000 0.431 730 S N -2.111 113.585 115.700 -0.006 0.000 2.680 730 S HA 0.836 5.303 4.470 -0.006 0.000 0.276 730 S C 0.622 175.271 174.600 0.082 0.000 1.189 730 S CA 1.740 59.949 58.200 0.014 0.000 0.909 730 S CB 0.390 63.573 63.200 -0.028 0.000 1.227 730 S HN 2.452 nan 8.310 nan 0.000 0.501 731 E N 0.301 120.550 120.200 0.083 0.000 2.115 731 E HA 0.306 4.653 4.350 -0.006 0.000 0.213 731 E C 1.927 178.580 176.600 0.088 0.000 0.936 731 E CA 1.155 57.598 56.400 0.071 0.000 0.947 731 E CB -1.735 27.993 29.700 0.046 0.000 1.169 731 E HN 0.979 nan 8.360 nan 0.000 0.497 732 E N -0.220 120.028 120.200 0.081 0.000 2.333 732 E HA -0.109 4.238 4.350 -0.006 0.000 0.198 732 E C 1.757 178.407 176.600 0.083 0.000 1.007 732 E CA 1.278 57.718 56.400 0.066 0.000 0.845 732 E CB -1.089 28.642 29.700 0.052 0.000 0.766 732 E HN 0.617 nan 8.360 nan 0.000 0.507 733 Y N -0.294 120.009 120.300 0.005 0.000 2.256 733 Y HA -0.191 4.355 4.550 -0.005 0.000 0.288 733 Y C 2.673 178.575 175.900 0.003 0.000 1.155 733 Y CA 2.692 60.795 58.100 0.005 0.000 1.203 733 Y CB -0.765 37.697 38.460 0.003 0.000 0.980 733 Y HN 0.489 nan 8.280 nan 0.000 0.530 734 Y N -1.001 119.343 120.300 0.073 0.000 2.352 734 Y HA 0.156 4.703 4.550 -0.006 0.000 0.292 734 Y C 2.388 178.242 175.900 -0.077 0.000 1.136 734 Y CA 1.300 59.395 58.100 -0.007 0.000 1.227 734 Y CB -1.216 37.278 38.460 0.056 0.000 0.991 734 Y HN 0.380 nan 8.280 nan 0.000 0.545 735 A N 0.131 122.917 122.820 -0.058 0.000 1.878 735 A HA 0.289 4.606 4.320 -0.006 0.000 0.213 735 A C 2.565 180.098 177.584 -0.085 0.000 1.192 735 A CA 1.351 53.356 52.037 -0.054 0.000 0.619 735 A CB -1.132 17.857 19.000 -0.019 0.000 0.837 735 A HN 1.162 nan 8.150 nan 0.000 0.446 736 A N -0.216 122.538 122.820 -0.109 0.000 2.067 736 A HA 0.274 4.591 4.320 -0.006 0.000 0.219 736 A C 2.292 179.768 177.584 -0.181 0.000 1.158 736 A CA 1.707 53.678 52.037 -0.111 0.000 0.661 736 A CB -0.632 18.316 19.000 -0.086 0.000 0.801 736 A HN 0.896 nan 8.150 nan 0.000 0.452 737 A N -0.804 121.830 122.820 -0.310 0.000 1.930 737 A HA 0.063 4.379 4.320 -0.006 0.000 0.215 737 A C 2.366 179.837 177.584 -0.189 0.000 1.176 737 A CA 1.641 53.486 52.037 -0.320 0.000 0.632 737 A CB -0.543 18.168 19.000 -0.482 0.000 0.819 737 A HN 0.410 nan 8.150 nan 0.000 0.445 738 S N 0.111 115.721 115.700 -0.150 0.000 2.387 738 S HA 0.041 4.508 4.470 -0.006 0.000 0.226 738 S C 2.284 176.815 174.600 -0.115 0.000 1.026 738 S CA 0.940 59.072 58.200 -0.113 0.000 0.972 738 S CB -0.360 62.792 63.200 -0.080 0.000 0.814 738 S HN 0.753 nan 8.310 nan 0.000 0.477 739 A N 1.865 124.630 122.820 -0.091 0.000 1.940 739 A HA -0.165 4.152 4.320 -0.006 0.000 0.219 739 A C 2.027 179.530 177.584 -0.135 0.000 1.176 739 A CA 1.848 53.848 52.037 -0.062 0.000 0.631 739 A CB -0.466 18.538 19.000 0.007 0.000 0.814 739 A HN 0.480 nan 8.150 nan 0.000 0.446 740 K N -0.526 119.779 120.400 -0.158 0.000 2.062 740 K HA -0.111 4.206 4.320 -0.006 0.000 0.205 740 K C 2.332 178.674 176.600 -0.431 0.000 1.051 740 K CA 1.141 57.235 56.287 -0.321 0.000 0.941 740 K CB -0.208 32.217 32.500 -0.126 0.000 0.719 740 K HN 0.433 nan 8.250 nan 0.000 0.440 741 R N 0.728 121.070 120.500 -0.264 0.000 2.081 741 R HA -0.102 4.235 4.340 -0.006 0.000 0.235 741 R C 2.112 178.262 176.300 -0.250 0.000 1.131 741 R CA 1.551 57.518 56.100 -0.222 0.000 0.960 741 R CB -0.017 30.197 30.300 -0.143 0.000 0.856 741 R HN 0.166 nan 8.270 nan 0.000 0.436 742 R N -0.770 119.588 120.500 -0.236 0.000 2.148 742 R HA 0.010 4.347 4.340 -0.006 0.000 0.223 742 R C 2.293 178.404 176.300 -0.315 0.000 1.088 742 R CA 0.939 56.916 56.100 -0.205 0.000 0.985 742 R CB -0.204 30.019 30.300 -0.128 0.000 0.880 742 R HN 0.365 nan 8.270 nan 0.000 0.451 743 G N 1.167 109.624 108.800 -0.573 0.000 2.404 743 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.215 743 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.215 743 G C 1.397 175.614 174.900 -1.137 0.000 1.174 743 G CA 0.309 44.725 45.100 -1.140 0.000 0.780 743 G HN 0.107 nan 8.290 nan 0.000 0.537 744 L N 0.846 121.530 121.223 -0.898 0.000 2.156 744 L HA 0.065 4.402 4.340 -0.006 0.000 0.208 744 L C 3.117 179.833 176.870 -0.256 0.000 1.095 744 L CA 0.705 55.255 54.840 -0.484 0.000 0.770 744 L CB -0.518 41.340 42.059 -0.334 0.000 0.914 744 L HN 0.336 nan 8.230 nan 0.000 0.439 745 G N 0.359 109.022 108.800 -0.228 0.000 2.422 745 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.218 745 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.218 745 G C 1.570 176.447 174.900 -0.038 0.000 1.146 745 G CA 0.697 45.736 45.100 -0.102 0.000 0.769 745 G HN 0.234 nan 8.290 nan 0.000 0.547 746 L N 1.489 122.667 121.223 -0.075 0.000 2.027 746 L HA -0.014 4.323 4.340 -0.006 0.000 0.206 746 L C 3.012 179.938 176.870 0.093 0.000 1.074 746 L CA 2.162 57.040 54.840 0.063 0.000 0.745 746 L CB -0.665 41.454 42.059 0.100 0.000 0.898 746 L HN 0.194 nan 8.230 nan 0.000 0.433 747 V N -1.408 118.516 119.914 0.017 0.000 2.568 747 V HA -0.262 3.854 4.120 -0.006 0.000 0.253 747 V C 2.637 178.676 176.094 -0.091 0.000 1.072 747 V CA 2.109 64.409 62.300 0.001 0.000 1.084 747 V CB -1.223 30.606 31.823 0.010 0.000 0.676 747 V HN 0.656 nan 8.190 nan 0.000 0.469 748 R N -0.655 119.813 120.500 -0.053 0.000 2.062 748 R HA -0.085 4.252 4.340 -0.006 0.000 0.229 748 R C 2.160 178.468 176.300 0.013 0.000 1.128 748 R CA 1.722 57.779 56.100 -0.073 0.000 0.960 748 R CB -0.538 29.780 30.300 0.029 0.000 0.855 748 R HN 0.499 nan 8.270 nan 0.000 0.432 749 F N 1.526 121.472 119.950 -0.006 0.000 2.171 749 F HA -0.138 4.385 4.527 -0.007 0.000 0.300 749 F C 1.777 177.561 175.800 -0.027 0.000 1.090 749 F CA 1.002 59.028 58.000 0.042 0.000 1.293 749 F CB -0.093 38.843 39.000 -0.107 0.000 1.013 749 F HN 0.002 nan 8.300 nan 0.000 0.486 750 I N 0.488 120.971 120.570 -0.145 0.000 2.208 750 I HA -0.228 3.939 4.170 -0.006 0.000 0.245 750 I C 2.816 178.802 176.117 -0.220 0.000 1.097 750 I CA 1.514 62.683 61.300 -0.218 0.000 1.363 750 I CB -2.261 35.653 38.000 -0.144 0.000 1.051 750 I HN 0.263 nan 8.210 nan 0.000 0.413 751 G N 0.496 109.132 108.800 -0.273 0.000 2.446 751 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.217 751 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.217 751 G C 1.726 176.485 174.900 -0.235 0.000 1.168 751 G CA 0.466 45.376 45.100 -0.316 0.000 0.771 751 G HN 0.311 nan 8.290 nan 0.000 0.551 752 F N 0.436 120.332 119.950 -0.090 0.000 2.234 752 F HA 0.108 4.633 4.527 -0.003 0.000 0.299 752 F C 2.568 178.284 175.800 -0.139 0.000 1.087 752 F CA 0.286 58.237 58.000 -0.082 0.000 1.340 752 F CB -0.094 38.886 39.000 -0.034 0.000 1.031 752 F HN 0.033 nan 8.300 nan 0.000 0.500 753 L N -1.297 119.854 121.223 -0.121 0.000 2.056 753 L HA -0.236 4.101 4.340 -0.006 0.000 0.207 753 L C 2.364 179.217 176.870 -0.029 0.000 1.078 753 L CA 1.348 56.093 54.840 -0.159 0.000 0.749 753 L CB -0.855 41.000 42.059 -0.340 0.000 0.901 753 L HN 0.171 nan 8.230 nan 0.000 0.433 754 Y N 0.724 120.954 120.300 -0.118 0.000 2.224 754 Y HA -0.244 4.303 4.550 -0.005 0.000 0.289 754 Y C 2.905 178.787 175.900 -0.030 0.000 1.146 754 Y CA 1.444 59.506 58.100 -0.064 0.000 1.182 754 Y CB -0.103 38.309 38.460 -0.080 0.000 0.983 754 Y HN -0.023 nan 8.280 nan 0.000 0.524 755 R N 0.450 120.945 120.500 -0.008 0.000 2.092 755 R HA -0.119 4.218 4.340 -0.006 0.000 0.231 755 R C 1.640 177.883 176.300 -0.095 0.000 1.119 755 R CA 1.568 57.633 56.100 -0.058 0.000 0.970 755 R CB -0.406 29.924 30.300 0.050 0.000 0.864 755 R HN 0.458 nan 8.270 nan 0.000 0.440 756 L N 1.319 122.510 121.223 -0.053 0.000 2.627 756 L HA 0.045 4.382 4.340 -0.006 0.000 0.233 756 L C -0.086 176.739 176.870 -0.075 0.000 1.144 756 L CA 0.042 54.856 54.840 -0.043 0.000 0.892 756 L CB -0.206 41.852 42.059 -0.002 0.000 1.039 756 L HN 0.240 nan 8.230 nan 0.000 0.442 757 N N -0.062 118.550 118.700 -0.148 0.000 2.747 757 N HA -0.204 4.533 4.740 -0.006 0.000 0.249 757 N C 0.609 176.082 175.510 -0.063 0.000 1.107 757 N CA 0.755 53.716 53.050 -0.149 0.000 0.707 757 N CB -1.487 36.931 38.487 -0.116 0.000 1.054 757 N HN 0.378 nan 8.380 nan 0.000 0.555 758 L N -1.098 120.103 121.223 -0.037 0.000 2.567 758 L HA 0.244 4.581 4.340 -0.006 0.000 0.225 758 L C 0.832 177.725 176.870 0.038 0.000 1.119 758 L CA 0.611 55.458 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 0.097 nan 8.230 nan 0.000 0.459 759 L N -0.884 120.365 121.223 0.042 0.000 2.350 759 L HA 0.436 4.772 4.340 -0.006 0.000 0.260 759 L C 0.210 177.169 176.870 0.149 0.000 1.015 759 L CA -0.650 54.250 54.840 0.099 0.000 0.821 759 L CB 2.418 44.545 42.059 0.114 0.000 1.370 759 L HN -0.026 nan 8.230 nan 0.000 0.416 760 T N -2.457 112.197 114.554 0.167 0.000 2.824 760 T HA 0.269 4.615 4.350 -0.006 0.000 0.277 760 T C 1.179 176.086 174.700 0.345 0.000 0.975 760 T CA -0.017 62.209 62.100 0.210 0.000 0.966 760 T CB 1.510 70.469 68.868 0.153 0.000 1.054 760 T HN 0.709 nan 8.240 nan 0.000 0.533 761 G N 0.330 109.372 108.800 0.403 0.000 2.432 761 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.219 761 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.219 761 G C 1.387 176.616 174.900 0.549 0.000 1.135 761 G CA 0.937 46.371 45.100 0.558 0.000 0.767 761 G HN 0.989 nan 8.290 nan 0.000 0.550 762 K N -0.520 120.068 120.400 0.313 0.000 2.103 762 K HA -0.054 4.263 4.320 -0.006 0.000 0.207 762 K C 2.246 178.956 176.600 0.182 0.000 1.048 762 K CA 1.761 58.173 56.287 0.208 0.000 0.930 762 K CB -0.292 32.273 32.500 0.108 0.000 0.716 762 K HN 0.285 nan 8.250 nan 0.000 0.444 763 M N 0.508 120.168 119.600 0.100 0.000 2.288 763 M HA 0.104 4.581 4.480 -0.006 0.000 0.266 763 M C 2.094 178.319 176.300 -0.125 0.000 1.072 763 M CA 1.259 56.507 55.300 -0.085 0.000 1.132 763 M CB -0.114 32.403 32.600 -0.138 0.000 1.386 763 M HN 0.282 nan 8.290 nan 0.000 0.432 764 M N -0.772 118.801 119.600 -0.045 0.000 2.175 764 M HA -0.025 4.452 4.480 -0.006 0.000 0.264 764 M C 1.505 177.715 176.300 -0.149 0.000 1.063 764 M CA 1.790 56.923 55.300 -0.278 0.000 1.119 764 M CB -0.507 31.782 32.600 -0.519 0.000 1.377 764 M HN 0.297 nan 8.290 nan 0.000 0.415 765 F N 0.297 120.292 119.950 0.075 0.000 2.069 765 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 765 F C 2.498 178.327 175.800 0.048 0.000 1.113 765 F CA 2.241 60.344 58.000 0.172 0.000 1.214 765 F CB -0.794 38.322 39.000 0.193 0.000 0.978 765 F HN 0.269 nan 8.300 nan 0.000 0.474 766 E N -0.771 119.511 120.200 0.137 0.000 2.160 766 E HA -0.279 4.068 4.350 -0.006 0.000 0.195 766 E C 2.334 178.849 176.600 -0.142 0.000 0.991 766 E CA 1.386 57.761 56.400 -0.042 0.000 0.810 766 E CB -0.307 29.261 29.700 -0.219 0.000 0.742 766 E HN 0.476 nan 8.360 nan 0.000 0.466 767 C N -0.461 118.689 119.300 -0.250 0.000 2.462 767 C HA -0.090 4.367 4.460 -0.006 0.000 0.278 767 C C 2.334 177.246 174.990 -0.131 0.000 1.253 767 C CA 0.649 59.535 59.018 -0.220 0.000 1.713 767 C CB -1.276 26.219 27.740 -0.408 0.000 2.049 767 C HN 0.547 nan 8.230 nan 0.000 0.477 768 F N 0.623 120.480 119.950 -0.156 0.000 2.171 768 F HA -0.111 4.412 4.527 -0.006 0.000 0.300 768 F C 2.702 178.485 175.800 -0.028 0.000 1.090 768 F CA 1.848 59.760 58.000 -0.147 0.000 1.293 768 F CB -0.477 38.344 39.000 -0.298 0.000 1.013 768 F HN 0.195 nan 8.300 nan 0.000 0.486 769 R N 0.333 120.953 120.500 0.200 0.000 2.094 769 R HA -0.257 4.080 4.340 -0.006 0.000 0.239 769 R C 2.392 178.770 176.300 0.131 0.000 1.137 769 R CA 2.000 58.200 56.100 0.167 0.000 0.943 769 R CB -0.268 30.132 30.300 0.167 0.000 0.850 769 R HN 0.066 nan 8.270 nan 0.000 0.433 770 R N 0.749 121.345 120.500 0.161 0.000 2.096 770 R HA -0.075 4.261 4.340 -0.006 0.000 0.235 770 R C 2.090 178.421 176.300 0.051 0.000 1.127 770 R CA 1.503 57.668 56.100 0.108 0.000 0.968 770 R CB -0.623 29.825 30.300 0.247 0.000 0.861 770 R HN 0.286 nan 8.270 nan 0.000 0.440 771 L N -0.388 120.897 121.223 0.103 0.000 2.056 771 L HA -0.091 4.246 4.340 -0.006 0.000 0.207 771 L C 2.534 179.447 176.870 0.071 0.000 1.078 771 L CA 1.481 56.378 54.840 0.095 0.000 0.749 771 L CB -0.342 41.770 42.059 0.087 0.000 0.901 771 L HN 0.258 nan 8.230 nan 0.000 0.433 772 M N -0.683 118.968 119.600 0.084 0.000 2.132 772 M HA -0.194 4.282 4.480 -0.006 0.000 0.263 772 M C 2.372 178.694 176.300 0.037 0.000 1.065 772 M CA 1.468 56.805 55.300 0.062 0.000 1.122 772 M CB -0.403 32.243 32.600 0.077 0.000 1.365 772 M HN 0.068 nan 8.290 nan 0.000 0.411 773 K N 0.431 120.849 120.400 0.031 0.000 2.103 773 K HA -0.207 4.110 4.320 -0.006 0.000 0.207 773 K C 1.055 177.650 176.600 -0.009 0.000 1.048 773 K CA 1.547 57.838 56.287 0.007 0.000 0.930 773 K CB -0.330 32.166 32.500 -0.007 0.000 0.716 773 K HN 0.213 nan 8.250 nan 0.000 0.444 774 D N 0.189 120.582 120.400 -0.011 0.000 2.328 774 D HA -0.030 4.607 4.640 -0.006 0.000 0.221 774 D C 0.997 177.305 176.300 0.014 0.000 1.072 774 D CA 0.046 54.039 54.000 -0.010 0.000 0.850 774 D CB 0.315 41.104 40.800 -0.019 0.000 0.922 774 D HN 0.088 nan 8.370 nan 0.000 0.516 775 L N -0.148 121.084 121.223 0.016 0.000 2.664 775 L HA 0.182 4.518 4.340 -0.006 0.000 0.233 775 L C 1.580 178.454 176.870 0.006 0.000 1.113 775 L CA 0.752 55.601 54.840 0.014 0.000 0.896 775 L CB 0.244 42.312 42.059 0.016 0.000 1.163 775 L HN -0.011 nan 8.230 nan 0.000 0.497 776 T N -5.486 109.072 114.554 0.006 0.000 3.129 776 T HA 0.265 4.611 4.350 -0.006 0.000 0.267 776 T C -0.018 174.683 174.700 0.002 0.000 1.018 776 T CA -0.279 61.823 62.100 0.004 0.000 0.903 776 T CB -0.149 68.724 68.868 0.007 0.000 1.067 776 T HN 0.006 nan 8.240 nan 0.000 0.549 777 D N 2.860 123.261 120.400 0.001 0.000 2.634 777 D HA 0.259 4.896 4.640 -0.006 0.000 0.318 777 D C 0.015 176.318 176.300 0.003 0.000 1.226 777 D CA -0.094 53.906 54.000 0.000 0.000 0.899 777 D CB 0.411 41.209 40.800 -0.004 0.000 1.025 777 D HN 0.491 nan 8.370 nan 0.000 0.501 778 S N -0.044 115.658 115.700 0.003 0.000 3.310 778 S HA -0.174 4.293 4.470 -0.006 0.000 0.381 778 S C -2.364 172.242 174.600 0.009 0.000 0.908 778 S CA -0.682 57.520 58.200 0.004 0.000 1.333 778 S CB -1.723 61.480 63.200 0.004 0.000 0.931 778 S HN 0.167 nan 8.310 nan 0.000 0.570 779 P HA 0.333 nan 4.420 nan 0.000 0.268 779 P C 0.602 177.913 177.300 0.017 0.000 1.205 779 P CA 0.072 63.182 63.100 0.016 0.000 0.771 779 P CB 0.728 32.435 31.700 0.011 0.000 0.858 780 S N 1.176 116.892 115.700 0.027 0.000 2.614 780 S HA 0.115 4.581 4.470 -0.006 0.000 0.265 780 S C 1.044 175.654 174.600 0.016 0.000 1.303 780 S CA -0.347 57.867 58.200 0.024 0.000 1.000 780 S CB 0.528 63.748 63.200 0.034 0.000 0.935 780 S HN 0.447 nan 8.310 nan 0.000 0.551 781 E N 0.663 120.870 120.200 0.011 0.000 2.208 781 E HA -0.125 4.222 4.350 -0.006 0.000 0.193 781 E C 1.851 178.454 176.600 0.005 0.000 0.988 781 E CA 1.085 57.488 56.400 0.005 0.000 0.828 781 E CB -0.101 29.601 29.700 0.004 0.000 0.763 781 E HN 0.766 nan 8.360 nan 0.000 0.478 782 E N 0.264 120.468 120.200 0.006 0.000 2.106 782 E HA -0.127 4.220 4.350 -0.006 0.000 0.192 782 E C 2.025 178.624 176.600 -0.001 0.000 0.984 782 E CA 1.270 57.668 56.400 -0.004 0.000 0.806 782 E CB -0.035 29.657 29.700 -0.014 0.000 0.750 782 E HN 0.134 nan 8.360 nan 0.000 0.458 783 T N 1.742 116.308 114.554 0.020 0.000 2.701 783 T HA -0.103 4.244 4.350 -0.006 0.000 0.263 783 T C 2.026 176.737 174.700 0.018 0.000 1.040 783 T CA 0.783 62.906 62.100 0.037 0.000 1.147 783 T CB -0.257 68.651 68.868 0.066 0.000 0.865 783 T HN 0.062 nan 8.240 nan 0.000 0.426 784 L N 0.683 121.911 121.223 0.009 0.000 2.043 784 L HA -0.167 4.170 4.340 -0.006 0.000 0.212 784 L C 2.765 179.632 176.870 -0.005 0.000 1.075 784 L CA 1.457 56.295 54.840 -0.004 0.000 0.752 784 L CB -0.500 41.554 42.059 -0.008 0.000 0.891 784 L HN 0.257 nan 8.230 nan 0.000 0.432 785 E N -0.283 119.916 120.200 -0.002 0.000 2.058 785 E HA -0.247 4.099 4.350 -0.006 0.000 0.194 785 E C 2.360 178.954 176.600 -0.009 0.000 0.997 785 E CA 1.645 58.045 56.400 -0.001 0.000 0.801 785 E CB -0.136 29.563 29.700 -0.001 0.000 0.746 785 E HN 0.275 nan 8.360 nan 0.000 0.450 786 S N -1.125 114.565 115.700 -0.018 0.000 2.368 786 S HA -0.123 4.344 4.470 -0.006 0.000 0.225 786 S C 1.961 176.535 174.600 -0.043 0.000 1.030 786 S CA 1.319 59.497 58.200 -0.036 0.000 0.999 786 S CB -0.290 62.887 63.200 -0.039 0.000 0.844 786 S HN 0.194 nan 8.310 nan 0.000 0.459 787 V N 1.435 121.335 119.914 -0.024 0.000 2.358 787 V HA -0.093 4.023 4.120 -0.006 0.000 0.246 787 V C 2.483 178.574 176.094 -0.005 0.000 1.047 787 V CA 1.613 63.904 62.300 -0.016 0.000 1.035 787 V CB -0.729 31.091 31.823 -0.004 0.000 0.658 787 V HN 0.407 nan 8.190 nan 0.000 0.452 788 V N 0.170 120.080 119.914 -0.006 0.000 2.261 788 V HA -0.289 3.827 4.120 -0.006 0.000 0.246 788 V C 2.446 178.561 176.094 0.035 0.000 1.047 788 V CA 2.274 64.585 62.300 0.020 0.000 1.015 788 V CB -0.713 31.124 31.823 0.024 0.000 0.642 788 V HN 0.604 nan 8.190 nan 0.000 0.446 789 E N -0.203 120.001 120.200 0.006 0.000 2.118 789 E HA -0.267 4.079 4.350 -0.006 0.000 0.195 789 E C 2.111 178.673 176.600 -0.063 0.000 0.992 789 E CA 1.409 57.801 56.400 -0.013 0.000 0.804 789 E CB -0.271 29.415 29.700 -0.024 0.000 0.741 789 E HN 0.405 nan 8.360 nan 0.000 0.458 790 L N 0.873 122.041 121.223 -0.092 0.000 2.046 790 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 790 L C 2.027 178.868 176.870 -0.048 0.000 1.077 790 L CA 1.526 56.270 54.840 -0.159 0.000 0.747 790 L CB -0.252 41.664 42.059 -0.239 0.000 0.896 790 L HN 0.117 nan 8.230 nan 0.000 0.432 791 L N -0.487 120.782 121.223 0.075 0.000 2.141 791 L HA -0.173 4.164 4.340 -0.006 0.000 0.209 791 L C 2.063 179.042 176.870 0.182 0.000 1.094 791 L CA 0.859 55.818 54.840 0.198 0.000 0.763 791 L CB -0.662 41.570 42.059 0.289 0.000 0.908 791 L HN 0.365 nan 8.230 nan 0.000 0.437 792 N N -0.915 117.871 118.700 0.144 0.000 2.459 792 N HA -0.083 4.654 4.740 -0.006 0.000 0.181 792 N C 1.631 177.168 175.510 0.045 0.000 1.046 792 N CA 1.261 54.400 53.050 0.147 0.000 0.904 792 N CB 0.092 38.655 38.487 0.126 0.000 0.964 792 N HN 0.310 nan 8.380 nan 0.000 0.444 793 T N -0.957 113.576 114.554 -0.036 0.000 3.033 793 T HA 0.143 4.490 4.350 -0.006 0.000 0.248 793 T C 1.784 176.438 174.700 -0.076 0.000 1.040 793 T CA 0.356 62.401 62.100 -0.091 0.000 1.133 793 T CB 0.626 69.321 68.868 -0.289 0.000 0.895 793 T HN -0.057 nan 8.240 nan 0.000 0.465 794 V N 0.276 120.144 119.914 -0.076 0.000 3.497 794 V HA 0.292 4.409 4.120 -0.006 0.000 0.272 794 V C 2.461 178.520 176.094 -0.058 0.000 1.474 794 V CA 0.501 62.805 62.300 0.007 0.000 1.025 794 V CB 0.038 31.854 31.823 -0.011 0.000 0.820 794 V HN 0.473 nan 8.190 nan 0.000 0.437 795 G N 0.623 109.302 108.800 -0.202 0.000 2.631 795 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.219 795 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.219 795 G C 1.327 175.725 174.900 -0.837 0.000 1.214 795 G CA 1.725 46.571 45.100 -0.424 0.000 0.785 795 G HN 0.567 nan 8.290 nan 0.000 0.596 796 E N -0.109 119.206 120.200 -1.475 0.000 2.038 796 E HA -0.247 4.100 4.350 -0.006 0.000 0.195 796 E C 2.478 178.815 176.600 -0.438 0.000 1.000 796 E CA 1.506 57.117 56.400 -1.315 0.000 0.803 796 E CB -0.302 28.829 29.700 -0.947 0.000 0.750 796 E HN 0.649 nan 8.360 nan 0.000 0.448 797 Q N -0.464 119.203 119.800 -0.221 0.000 2.096 797 Q HA -0.211 4.126 4.340 -0.006 0.000 0.204 797 Q C 1.976 178.054 176.000 0.131 0.000 0.982 797 Q CA 1.613 57.406 55.803 -0.017 0.000 0.850 797 Q CB -0.273 28.490 28.738 0.041 0.000 0.901 797 Q HN 0.400 nan 8.270 nan 0.000 0.422 798 F N 1.448 121.427 119.950 0.048 0.000 2.502 798 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 798 F C 1.844 177.625 175.800 -0.032 0.000 1.111 798 F CA 1.283 59.316 58.000 0.055 0.000 1.445 798 F CB 0.035 38.978 39.000 -0.094 0.000 1.081 798 F HN 0.161 nan 8.300 nan 0.000 0.558 799 E N 0.364 120.522 120.200 -0.070 0.000 2.171 799 E HA -0.176 4.171 4.350 -0.006 0.000 0.197 799 E C 0.412 176.915 176.600 -0.161 0.000 0.997 799 E CA 1.545 57.893 56.400 -0.087 0.000 0.810 799 E CB -0.235 29.479 29.700 0.023 0.000 0.738 799 E HN 0.334 nan 8.360 nan 0.000 0.467 800 T N -0.954 113.517 114.554 -0.140 0.000 2.912 800 T HA 0.589 4.935 4.350 -0.006 0.000 0.326 800 T C -0.978 173.665 174.700 -0.095 0.000 1.080 800 T CA -1.026 61.012 62.100 -0.103 0.000 1.000 800 T CB 1.352 70.193 68.868 -0.045 0.000 1.008 800 T HN -0.087 nan 8.240 nan 0.000 0.473 801 D N 1.449 121.781 120.400 -0.114 0.000 2.706 801 D HA 0.538 5.174 4.640 -0.006 0.000 0.227 801 D C 0.327 176.671 176.300 0.074 0.000 1.233 801 D CA -0.186 53.812 54.000 -0.005 0.000 0.768 801 D CB 1.679 42.497 40.800 0.030 0.000 1.490 801 D HN 0.752 nan 8.370 nan 0.000 0.458 812 G N 0.106 108.960 108.800 0.090 0.000 2.570 812 G HA2 0.342 4.299 3.960 -0.006 0.000 0.209 812 G HA3 0.342 4.299 3.960 -0.006 0.000 0.209 812 G C 2.110 176.863 174.900 -0.245 0.000 1.168 812 G CA 1.574 46.551 45.100 -0.204 0.000 0.831 812 G HN 1.070 nan 8.290 nan 0.000 0.564 813 S N 0.697 116.314 115.700 -0.137 0.000 2.399 813 S HA -0.093 4.374 4.470 -0.006 0.000 0.231 813 S C 2.110 176.716 174.600 0.009 0.000 1.022 813 S CA 1.572 59.743 58.200 -0.048 0.000 0.983 813 S CB -0.347 62.839 63.200 -0.023 0.000 0.803 813 S HN 0.429 nan 8.310 nan 0.000 0.480 814 Q N -0.552 119.263 119.800 0.025 0.000 2.436 814 Q HA 0.067 4.404 4.340 -0.006 0.000 0.209 814 Q C 1.864 177.911 176.000 0.077 0.000 0.965 814 Q CA 0.636 56.470 55.803 0.051 0.000 0.910 814 Q CB -0.178 28.591 28.738 0.053 0.000 0.980 814 Q HN 0.663 nan 8.270 nan 0.000 0.491 815 L N -0.132 121.144 121.223 0.089 0.000 2.131 815 L HA -0.061 4.276 4.340 -0.006 0.000 0.206 815 L C 1.756 178.658 176.870 0.054 0.000 1.087 815 L CA 1.323 56.222 54.840 0.099 0.000 0.767 815 L CB -0.094 42.041 42.059 0.126 0.000 0.917 815 L HN 0.158 nan 8.230 nan 0.000 0.441 816 L N -0.519 120.745 121.223 0.068 0.000 2.201 816 L HA -0.166 4.170 4.340 -0.006 0.000 0.212 816 L C 2.048 179.070 176.870 0.254 0.000 1.105 816 L CA 0.809 55.749 54.840 0.166 0.000 0.775 816 L CB -0.787 41.398 42.059 0.210 0.000 0.913 816 L HN 0.294 nan 8.230 nan 0.000 0.440 817 D N -0.280 120.198 120.400 0.130 0.000 2.097 817 D HA -0.145 4.491 4.640 -0.006 0.000 0.195 817 D C 2.376 178.753 176.300 0.128 0.000 0.989 817 D CA 1.427 55.492 54.000 0.109 0.000 0.827 817 D CB -0.048 40.789 40.800 0.062 0.000 0.966 817 D HN 0.134 nan 8.370 nan 0.000 0.456 818 S N 0.383 116.144 115.700 0.102 0.000 2.402 818 S HA -0.091 4.375 4.470 -0.006 0.000 0.229 818 S C 1.816 176.465 174.600 0.081 0.000 1.021 818 S CA 0.219 58.468 58.200 0.082 0.000 0.974 818 S CB -0.129 63.114 63.200 0.070 0.000 0.800 818 S HN 0.151 nan 8.310 nan 0.000 0.484 819 L N 0.864 122.140 121.223 0.088 0.000 2.005 819 L HA 0.100 4.437 4.340 -0.006 0.000 0.207 819 L C 1.753 178.622 176.870 -0.002 0.000 1.072 819 L CA 1.805 56.659 54.840 0.024 0.000 0.744 819 L CB -0.865 41.169 42.059 -0.042 0.000 0.895 819 L HN 0.195 nan 8.230 nan 0.000 0.433 820 F N 0.163 120.113 119.950 0.000 0.000 2.269 820 F HA -0.026 4.497 4.527 -0.006 0.000 0.301 820 F C 2.382 178.178 175.800 -0.007 0.000 1.082 820 F CA 1.247 59.248 58.000 0.001 0.000 1.360 820 F CB -1.109 37.892 39.000 0.002 0.000 1.041 820 F HN 0.220 nan 8.300 nan 0.000 0.512 821 G N 0.241 109.132 108.800 0.152 0.000 2.402 821 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.216 821 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.216 821 G C 1.762 176.685 174.900 0.038 0.000 1.162 821 G CA 0.804 45.950 45.100 0.077 0.000 0.777 821 G HN 0.359 nan 8.290 nan 0.000 0.539 822 I N 0.445 121.029 120.570 0.024 0.000 2.361 822 I HA -0.118 4.049 4.170 -0.006 0.000 0.251 822 I C 2.614 178.721 176.117 -0.017 0.000 1.133 822 I CA 0.585 61.886 61.300 0.002 0.000 1.413 822 I CB -0.165 37.834 38.000 -0.002 0.000 1.073 822 I HN 0.145 nan 8.210 nan 0.000 0.424 823 L N 0.078 121.279 121.223 -0.038 0.000 2.072 823 L HA -0.183 4.153 4.340 -0.006 0.000 0.205 823 L C 2.187 179.045 176.870 -0.021 0.000 1.079 823 L CA 1.122 55.928 54.840 -0.057 0.000 0.752 823 L CB -0.742 41.235 42.059 -0.137 0.000 0.906 823 L HN 0.215 nan 8.230 nan 0.000 0.436 824 D N 0.138 120.542 120.400 0.007 0.000 2.133 824 D HA -0.223 4.414 4.640 -0.006 0.000 0.195 824 D C 1.881 178.177 176.300 -0.006 0.000 0.997 824 D CA 1.399 55.403 54.000 0.007 0.000 0.840 824 D CB -0.347 40.462 40.800 0.014 0.000 0.947 824 D HN 0.261 nan 8.370 nan 0.000 0.452 825 N N 0.853 119.550 118.700 -0.004 0.000 2.106 825 N HA -0.112 4.625 4.740 -0.006 0.000 0.188 825 N C 1.762 177.264 175.510 -0.014 0.000 1.029 825 N CA 0.641 53.687 53.050 -0.008 0.000 0.848 825 N CB -0.432 38.053 38.487 -0.003 0.000 1.007 825 N HN 0.189 nan 8.380 nan 0.000 0.423 826 I N -0.063 120.496 120.570 -0.018 0.000 2.756 826 I HA -0.082 4.084 4.170 -0.006 0.000 0.262 826 I C 1.433 177.532 176.117 -0.030 0.000 1.225 826 I CA 0.615 61.902 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 0.224 nan 8.210 nan 0.000 0.454 827 I N -0.150 120.402 120.570 -0.030 0.000 2.585 827 I HA -0.181 3.986 4.170 -0.006 0.000 0.254 827 I C 1.721 177.815 176.117 -0.037 0.000 1.129 827 I CA 0.847 62.124 61.300 -0.038 0.000 1.455 827 I CB -0.063 37.919 38.000 -0.030 0.000 1.111 827 I HN 0.219 nan 8.210 nan 0.000 0.433 828 Q N -0.264 119.520 119.800 -0.027 0.000 2.319 828 Q HA 0.033 4.370 4.340 -0.006 0.000 0.202 828 Q C 1.371 177.358 176.000 -0.022 0.000 0.896 828 Q CA 0.982 56.770 55.803 -0.024 0.000 0.942 828 Q CB 0.488 29.215 28.738 -0.018 0.000 1.083 828 Q HN 0.589 nan 8.270 nan 0.000 0.510 829 T N -4.610 109.931 114.554 -0.023 0.000 3.336 829 T HA 0.321 4.667 4.350 -0.006 0.000 0.273 829 T C 0.790 175.477 174.700 -0.021 0.000 0.932 829 T CA 0.208 62.296 62.100 -0.019 0.000 0.995 829 T CB -0.118 68.742 68.868 -0.014 0.000 1.213 829 T HN 0.087 nan 8.240 nan 0.000 0.502 830 A N 1.806 124.612 122.820 -0.024 0.000 2.445 830 A HA 0.541 4.858 4.320 -0.006 0.000 0.242 830 A C 0.295 177.862 177.584 -0.030 0.000 1.075 830 A CA -0.341 51.682 52.037 -0.023 0.000 0.777 830 A CB 0.117 19.103 19.000 -0.023 0.000 1.013 830 A HN 0.500 nan 8.150 nan 0.000 0.493 831 K N 2.829 123.214 120.400 -0.025 0.000 2.150 831 K HA 0.378 4.694 4.320 -0.006 0.000 0.261 831 K C -0.424 176.157 176.600 -0.031 0.000 1.127 831 K CA -0.069 56.201 56.287 -0.028 0.000 0.989 831 K CB -0.507 31.981 32.500 -0.020 0.000 1.475 831 K HN 0.643 nan 8.250 nan 0.000 0.391 832 I N -0.097 120.446 120.570 -0.044 0.000 2.693 832 I HA 0.425 4.592 4.170 -0.006 0.000 0.303 832 I C 0.160 176.239 176.117 -0.063 0.000 1.025 832 I CA -1.086 60.186 61.300 -0.047 0.000 1.086 832 I CB 1.847 39.816 38.000 -0.051 0.000 1.268 832 I HN 0.329 nan 8.210 nan 0.000 0.440 833 S N 2.952 118.621 115.700 -0.051 0.000 2.573 833 S HA 0.079 4.546 4.470 -0.006 0.000 0.277 833 S C 0.954 175.489 174.600 -0.109 0.000 1.346 833 S CA -0.034 58.133 58.200 -0.055 0.000 1.034 833 S CB 1.165 64.351 63.200 -0.024 0.000 0.879 833 S HN 0.742 nan 8.310 nan 0.000 0.528 834 S N 1.433 117.057 115.700 -0.127 0.000 2.383 834 S HA -0.144 4.323 4.470 -0.006 0.000 0.229 834 S C 1.924 176.354 174.600 -0.284 0.000 1.030 834 S CA 1.324 59.350 58.200 -0.290 0.000 1.002 834 S CB -0.512 62.592 63.200 -0.161 0.000 0.829 834 S HN 0.788 nan 8.310 nan 0.000 0.467 835 R N 0.743 121.241 120.500 -0.004 0.000 2.073 835 R HA -0.079 4.257 4.340 -0.006 0.000 0.234 835 R C 1.954 178.302 176.300 0.081 0.000 1.134 835 R CA 1.426 57.610 56.100 0.140 0.000 0.952 835 R CB -0.276 30.086 30.300 0.105 0.000 0.850 835 R HN 0.295 nan 8.270 nan 0.000 0.433 836 I N 1.260 121.829 120.570 -0.001 0.000 2.252 836 I HA -0.241 3.926 4.170 -0.006 0.000 0.245 836 I C 2.333 178.426 176.117 -0.040 0.000 1.102 836 I CA 1.382 62.677 61.300 -0.008 0.000 1.385 836 I CB -1.113 36.873 38.000 -0.022 0.000 1.064 836 I HN 0.231 nan 8.210 nan 0.000 0.414 837 K N 0.807 121.121 120.400 -0.143 0.000 2.152 837 K HA -0.170 4.146 4.320 -0.006 0.000 0.206 837 K C 2.220 178.731 176.600 -0.148 0.000 1.048 837 K CA 1.468 57.637 56.287 -0.198 0.000 0.933 837 K CB -0.222 32.080 32.500 -0.330 0.000 0.721 837 K HN 0.162 nan 8.250 nan 0.000 0.447 838 F N 0.867 120.820 119.950 0.006 0.000 2.146 838 F HA -0.104 4.419 4.527 -0.005 0.000 0.298 838 F C 2.273 178.081 175.800 0.013 0.000 1.096 838 F CA 0.865 58.870 58.000 0.009 0.000 1.275 838 F CB 0.008 39.013 39.000 0.009 0.000 1.008 838 F HN -0.063 nan 8.300 nan 0.000 0.480 839 K N 0.541 121.054 120.400 0.188 0.000 2.063 839 K HA -0.169 4.147 4.320 -0.006 0.000 0.208 839 K C 1.958 178.607 176.600 0.081 0.000 1.048 839 K CA 1.314 57.671 56.287 0.115 0.000 0.928 839 K CB -0.430 32.118 32.500 0.080 0.000 0.713 839 K HN 0.304 nan 8.250 nan 0.000 0.442 840 L N 0.666 121.918 121.223 0.048 0.000 2.056 840 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 840 L C 2.361 179.262 176.870 0.052 0.000 1.078 840 L CA 1.102 55.954 54.840 0.020 0.000 0.749 840 L CB -0.389 41.660 42.059 -0.016 0.000 0.901 840 L HN 0.170 nan 8.230 nan 0.000 0.433 841 I N -0.216 120.395 120.570 0.069 0.000 2.315 841 I HA -0.269 3.898 4.170 -0.006 0.000 0.248 841 I C 2.041 178.214 176.117 0.094 0.000 1.117 841 I CA 1.052 62.402 61.300 0.083 0.000 1.404 841 I CB -0.346 37.719 38.000 0.108 0.000 1.071 841 I HN 0.266 nan 8.210 nan 0.000 0.419 842 D N 1.133 121.596 120.400 0.106 0.000 2.097 842 D HA -0.153 4.484 4.640 -0.006 0.000 0.197 842 D C 2.041 178.391 176.300 0.082 0.000 0.984 842 D CA 1.488 55.540 54.000 0.087 0.000 0.826 842 D CB -0.321 40.533 40.800 0.090 0.000 0.973 842 D HN 0.449 nan 8.370 nan 0.000 0.460 843 I N -1.082 119.557 120.570 0.115 0.000 2.676 843 I HA -0.053 4.114 4.170 -0.006 0.000 0.259 843 I C 1.885 178.147 176.117 0.242 0.000 1.194 843 I CA 1.072 62.472 61.300 0.167 0.000 1.473 843 I CB -0.379 37.745 38.000 0.206 0.000 1.096 843 I HN -0.244 nan 8.210 nan 0.000 0.443 844 K N 1.560 122.099 120.400 0.233 0.000 2.057 844 K HA -0.199 4.118 4.320 -0.006 0.000 0.206 844 K C 2.119 178.747 176.600 0.047 0.000 1.050 844 K CA 1.873 58.312 56.287 0.253 0.000 0.935 844 K CB -0.212 32.392 32.500 0.175 0.000 0.715 844 K HN 0.670 nan 8.250 nan 0.000 0.439 845 E N 0.233 120.447 120.200 0.024 0.000 2.107 845 E HA -0.161 4.186 4.350 -0.006 0.000 0.191 845 E C 2.066 178.603 176.600 -0.106 0.000 0.982 845 E CA 0.521 56.912 56.400 -0.015 0.000 0.809 845 E CB -0.036 29.668 29.700 0.007 0.000 0.756 845 E HN 0.109 nan 8.360 nan 0.000 0.459 846 L N 1.585 122.729 121.223 -0.133 0.000 2.042 846 L HA -0.176 4.160 4.340 -0.006 0.000 0.210 846 L C 2.492 178.978 176.870 -0.639 0.000 1.076 846 L CA 1.966 56.654 54.840 -0.252 0.000 0.749 846 L CB -0.475 41.503 42.059 -0.135 0.000 0.893 846 L HN 0.043 nan 8.230 nan 0.000 0.432 847 R N -2.106 117.904 120.500 -0.816 0.000 2.057 847 R HA -0.142 4.195 4.340 -0.006 0.000 0.224 847 R C 2.595 178.501 176.300 -0.656 0.000 1.136 847 R CA 1.075 56.447 56.100 -1.214 0.000 0.968 847 R CB -0.602 28.979 30.300 -1.198 0.000 0.863 847 R HN 0.561 nan 8.270 nan 0.000 0.433 848 H N 0.118 118.895 119.070 -0.490 0.000 2.299 848 H HA -0.082 4.471 4.556 -0.006 0.000 0.302 848 H C 0.841 176.032 175.328 -0.228 0.000 1.078 848 H CA 2.061 57.922 56.048 -0.312 0.000 1.323 848 H CB 0.265 29.895 29.762 -0.220 0.000 1.381 848 H HN 0.298 nan 8.280 nan 0.000 0.498 849 D N 0.399 120.718 120.400 -0.135 0.000 2.255 849 D HA -0.065 4.572 4.640 -0.006 0.000 0.224 849 D C 2.306 178.512 176.300 -0.157 0.000 0.997 849 D CA 0.487 54.411 54.000 -0.125 0.000 0.906 849 D CB -0.057 40.732 40.800 -0.018 0.000 1.047 849 D HN 0.164 nan 8.370 nan 0.000 0.458 850 K N 0.796 121.109 120.400 -0.145 0.000 2.209 850 K HA -0.100 4.216 4.320 -0.006 0.000 0.204 850 K C 0.493 177.007 176.600 -0.142 0.000 1.048 850 K CA 0.266 56.483 56.287 -0.117 0.000 0.940 850 K CB -0.514 31.934 32.500 -0.087 0.000 0.729 850 K HN 0.092 nan 8.250 nan 0.000 0.451 851 N N -0.512 118.025 118.700 -0.273 0.000 2.746 851 N HA -0.192 4.545 4.740 -0.006 0.000 0.250 851 N C -0.881 174.576 175.510 -0.087 0.000 1.055 851 N CA 1.048 53.928 53.050 -0.284 0.000 0.699 851 N CB -1.562 36.851 38.487 -0.123 0.000 0.919 851 N HN 0.491 nan 8.380 nan 0.000 0.548 852 W N -5.322 115.975 121.300 -0.006 0.000 2.323 852 W HA -0.365 4.292 4.660 -0.006 0.000 0.261 852 W C 0.960 177.487 176.519 0.013 0.000 1.029 852 W CA 1.101 58.455 57.345 0.015 0.000 0.499 852 W CB -2.220 27.251 29.460 0.018 0.000 2.045 852 W HN 0.727 nan 8.180 nan 0.000 1.374 853 N N 0.000 118.786 118.700 0.143 0.000 1.763 853 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 853 N CA 0.000 53.107 53.050 0.095 0.000 0.885 853 N CB 0.000 38.526 38.487 0.065 0.000 1.341 853 N HN 0.000 nan 8.380 nan 0.000 0.667