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 2qyi_1_B DATA FIRST_RESID 604 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFRSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKA 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 604 D HA 0.000 nan 4.640 nan 0.000 0.175 604 D C 0.000 176.274 176.300 -0.044 0.000 2.045 604 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 604 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 605 D N 0.826 121.200 120.400 -0.044 0.000 2.368 605 D HA 0.027 4.664 4.640 -0.005 0.000 0.240 605 D C 1.115 177.407 176.300 -0.014 0.000 1.169 605 D CA -0.126 53.859 54.000 -0.025 0.000 0.906 605 D CB 1.028 41.813 40.800 -0.025 0.000 1.187 605 D HN -0.275 nan 8.370 nan 0.000 0.435 606 D N 0.020 120.436 120.400 0.027 0.000 2.248 606 D HA -0.207 4.430 4.640 -0.005 0.000 0.189 606 D C 0.757 177.130 176.300 0.123 0.000 1.011 606 D CA 1.097 55.155 54.000 0.098 0.000 0.868 606 D CB -0.105 40.770 40.800 0.126 0.000 0.931 606 D HN 0.398 nan 8.370 nan 0.000 0.449 607 L N 1.319 122.515 121.223 -0.044 0.000 2.369 607 L HA 0.145 4.482 4.340 -0.005 0.000 0.279 607 L C -0.392 176.319 176.870 -0.264 0.000 1.108 607 L CA -0.063 54.594 54.840 -0.304 0.000 0.852 607 L CB 0.834 42.695 42.059 -0.331 0.000 1.169 607 L HN -0.219 nan 8.230 nan 0.000 0.452 608 V N 3.436 123.193 119.914 -0.261 0.000 3.087 608 V HA 0.264 4.381 4.120 -0.005 0.000 0.306 608 V C -0.726 175.270 176.094 -0.163 0.000 1.187 608 V CA -0.843 61.321 62.300 -0.226 0.000 0.999 608 V CB 2.681 34.315 31.823 -0.315 0.000 1.049 608 V HN 0.862 nan 8.190 nan 0.000 0.431 609 D N 2.826 123.159 120.400 -0.111 0.000 2.469 609 D HA 0.467 5.104 4.640 -0.005 0.000 0.278 609 D C 1.220 177.587 176.300 0.111 0.000 1.231 609 D CA 0.250 54.266 54.000 0.027 0.000 1.075 609 D CB 0.698 41.598 40.800 0.168 0.000 1.121 609 D HN 0.554 nan 8.370 nan 0.000 0.571 610 A N -0.612 122.308 122.820 0.166 0.000 1.902 610 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 610 A C 1.809 179.504 177.584 0.184 0.000 1.181 610 A CA 1.545 53.695 52.037 0.189 0.000 0.623 610 A CB -0.927 18.173 19.000 0.167 0.000 0.818 610 A HN 0.669 nan 8.150 nan 0.000 0.443 611 E N -1.433 118.845 120.200 0.129 0.000 2.502 611 E HA 0.271 4.618 4.350 -0.005 0.000 0.194 611 E C 1.088 177.737 176.600 0.082 0.000 1.062 611 E CA 0.259 56.718 56.400 0.099 0.000 0.867 611 E CB -0.138 29.602 29.700 0.067 0.000 0.888 611 E HN 0.767 nan 8.360 nan 0.000 0.510 612 G N 1.549 110.379 108.800 0.050 0.000 2.176 612 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.253 612 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.253 612 G C 0.016 174.819 174.900 -0.161 0.000 0.979 612 G CA -0.238 44.793 45.100 -0.116 0.000 0.641 612 G HN 0.169 nan 8.290 nan 0.000 0.530 613 N N 0.218 118.857 118.700 -0.101 0.000 2.515 613 N HA 0.484 5.222 4.740 -0.005 0.000 0.279 613 N C 0.858 176.263 175.510 -0.175 0.000 1.164 613 N CA -0.390 52.581 53.050 -0.132 0.000 0.982 613 N CB 0.903 39.346 38.487 -0.073 0.000 1.170 613 N HN 0.264 nan 8.380 nan 0.000 0.474 614 L N 1.055 122.103 121.223 -0.292 0.000 2.456 614 L HA 0.073 4.410 4.340 -0.005 0.000 0.272 614 L C 0.229 177.028 176.870 -0.118 0.000 1.189 614 L CA -0.416 54.243 54.840 -0.301 0.000 0.846 614 L CB 0.377 42.090 42.059 -0.577 0.000 1.111 614 L HN 0.121 nan 8.230 nan 0.000 0.475 615 V N 3.153 123.031 119.914 -0.060 0.000 2.470 615 V HA 0.001 4.119 4.120 -0.005 0.000 0.276 615 V C 0.462 176.725 176.094 0.282 0.000 1.040 615 V CA -0.398 61.893 62.300 -0.016 0.000 1.008 615 V CB 0.587 32.163 31.823 -0.410 0.000 0.990 615 V HN 0.695 nan 8.190 nan 0.000 0.477 616 E N 3.942 124.425 120.200 0.471 0.000 2.415 616 E HA -0.027 4.321 4.350 -0.005 0.000 0.260 616 E C 0.342 177.060 176.600 0.197 0.000 1.016 616 E CA -0.176 56.449 56.400 0.375 0.000 0.924 616 E CB 0.200 30.083 29.700 0.305 0.000 0.961 616 E HN 0.548 nan 8.360 nan 0.000 0.459 617 N N 2.366 121.103 118.700 0.062 0.000 2.434 617 N HA -0.025 4.713 4.740 -0.005 0.000 0.268 617 N C 0.695 176.234 175.510 0.048 0.000 1.256 617 N CA 1.191 54.263 53.050 0.037 0.000 0.914 617 N CB 0.603 39.081 38.487 -0.014 0.000 1.088 617 N HN 0.735 nan 8.380 nan 0.000 0.478 618 G N 1.770 110.620 108.800 0.084 0.000 2.175 618 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.244 618 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.244 618 G C 0.520 175.491 174.900 0.120 0.000 0.982 618 G CA 0.147 45.310 45.100 0.104 0.000 0.641 618 G HN 0.892 nan 8.290 nan 0.000 0.527 619 G N -0.223 108.680 108.800 0.171 0.000 2.599 619 G HA2 0.632 4.590 3.960 -0.005 0.000 0.264 619 G HA3 0.632 4.590 3.960 -0.005 0.000 0.264 619 G C 0.404 175.426 174.900 0.203 0.000 1.200 619 G CA 0.738 45.948 45.100 0.184 0.000 0.896 619 G HN 1.304 nan 8.290 nan 0.000 0.536 620 T N -1.630 112.914 114.554 -0.016 0.000 2.795 620 T HA 0.636 4.983 4.350 -0.005 0.000 0.282 620 T C -1.092 173.421 174.700 -0.311 0.000 0.980 620 T CA -0.494 61.558 62.100 -0.080 0.000 1.012 620 T CB 1.063 69.837 68.868 -0.158 0.000 0.936 620 T HN 0.371 nan 8.240 nan 0.000 0.457 621 Y N 0.321 120.521 120.300 -0.167 0.000 2.553 621 Y HA 0.476 5.023 4.550 -0.005 0.000 0.347 621 Y C -0.688 175.112 175.900 -0.167 0.000 1.019 621 Y CA -1.812 56.204 58.100 -0.141 0.000 1.032 621 Y CB 1.683 40.108 38.460 -0.059 0.000 1.284 621 Y HN 0.665 nan 8.280 nan 0.000 0.466 622 Y N 2.102 122.515 120.300 0.188 0.000 2.327 622 Y HA 0.384 4.931 4.550 -0.004 0.000 0.336 622 Y C -0.460 175.539 175.900 0.165 0.000 1.035 622 Y CA -0.539 57.657 58.100 0.160 0.000 1.165 622 Y CB 0.694 39.245 38.460 0.150 0.000 1.181 622 Y HN 0.325 nan 8.280 nan 0.000 0.494 623 L N 5.878 127.274 121.223 0.287 0.000 2.328 623 L HA 0.281 4.619 4.340 -0.005 0.000 0.280 623 L C -0.479 176.483 176.870 0.153 0.000 1.111 623 L CA 0.301 55.266 54.840 0.208 0.000 0.909 623 L CB -0.438 41.742 42.059 0.203 0.000 1.277 623 L HN 0.500 nan 8.230 nan 0.000 0.433 624 L N 4.782 126.086 121.223 0.135 0.000 2.416 624 L HA 0.622 4.959 4.340 -0.005 0.000 0.262 624 L C -2.000 174.819 176.870 -0.085 0.000 1.093 624 L CA -1.748 53.082 54.840 -0.016 0.000 0.801 624 L CB 0.899 43.072 42.059 0.189 0.000 1.191 624 L HN 0.330 nan 8.230 nan 0.000 0.459 625 P HA 0.144 nan 4.420 nan 0.000 0.285 625 P C -0.285 177.001 177.300 -0.023 0.000 1.280 625 P CA -0.438 62.539 63.100 -0.206 0.000 0.862 625 P CB 1.449 32.918 31.700 -0.385 0.000 1.153 626 H N 1.258 120.337 119.070 0.015 0.000 2.307 626 H HA 0.162 4.715 4.556 -0.005 0.000 0.303 626 H C 0.274 175.654 175.328 0.087 0.000 1.073 626 H CA 0.572 56.674 56.048 0.089 0.000 1.338 626 H CB 0.150 29.978 29.762 0.109 0.000 1.389 626 H HN 0.231 nan 8.280 nan 0.000 0.503 627 I N 1.508 122.051 120.570 -0.046 0.000 2.307 627 I HA -0.057 4.110 4.170 -0.005 0.000 0.287 627 I C -0.318 175.715 176.117 -0.140 0.000 1.054 627 I CA -0.441 60.730 61.300 -0.215 0.000 1.218 627 I CB 0.837 38.519 38.000 -0.530 0.000 1.398 627 I HN 0.425 nan 8.210 nan 0.000 0.475 628 W N 3.903 125.142 121.300 -0.101 0.000 2.747 628 W HA -0.092 4.565 4.660 -0.005 0.000 0.244 628 W C 2.127 178.634 176.519 -0.021 0.000 1.270 628 W CA 0.526 57.855 57.345 -0.026 0.000 1.333 628 W CB -0.250 29.205 29.460 -0.008 0.000 1.139 628 W HN 0.608 nan 8.180 nan 0.000 0.662 629 A N -1.456 121.413 122.820 0.081 0.000 2.206 629 A HA -0.098 4.219 4.320 -0.005 0.000 0.211 629 A C 1.403 179.073 177.584 0.144 0.000 1.158 629 A CA 0.953 53.038 52.037 0.079 0.000 0.761 629 A CB -0.831 18.180 19.000 0.017 0.000 0.801 629 A HN 0.524 nan 8.150 nan 0.000 0.473 630 H N -1.249 117.834 119.070 0.023 0.000 2.525 630 H HA 0.329 4.882 4.556 -0.005 0.000 0.275 630 H C 1.253 176.559 175.328 -0.037 0.000 0.984 630 H CA -0.045 55.994 56.048 -0.015 0.000 1.264 630 H CB 0.377 30.118 29.762 -0.035 0.000 1.432 630 H HN 0.636 nan 8.280 nan 0.000 0.549 631 G N -0.883 107.962 108.800 0.075 0.000 2.346 631 G HA2 0.152 4.109 3.960 -0.005 0.000 0.294 631 G HA3 0.152 4.109 3.960 -0.005 0.000 0.294 631 G C -0.191 174.620 174.900 -0.148 0.000 1.294 631 G CA -0.588 44.517 45.100 0.009 0.000 0.962 631 G HN 0.376 nan 8.290 nan 0.000 0.508 632 G N -0.939 107.791 108.800 -0.116 0.000 2.695 632 G HA2 0.778 4.735 3.960 -0.005 0.000 0.213 632 G HA3 0.778 4.735 3.960 -0.005 0.000 0.213 632 G C 0.925 175.653 174.900 -0.287 0.000 1.406 632 G CA 0.542 45.483 45.100 -0.265 0.000 1.049 632 G HN 1.711 nan 8.290 nan 0.000 0.573 633 G N -1.304 107.430 108.800 -0.111 0.000 2.651 633 G HA2 0.420 4.377 3.960 -0.005 0.000 0.260 633 G HA3 0.420 4.377 3.960 -0.005 0.000 0.260 633 G C -0.028 174.926 174.900 0.090 0.000 1.216 633 G CA -0.623 44.490 45.100 0.020 0.000 0.913 633 G HN 0.535 nan 8.290 nan 0.000 0.535 634 I N 0.482 121.155 120.570 0.173 0.000 2.581 634 I HA 0.364 4.531 4.170 -0.005 0.000 0.288 634 I C 0.587 176.905 176.117 0.335 0.000 1.047 634 I CA 0.041 61.472 61.300 0.219 0.000 1.374 634 I CB 1.039 39.201 38.000 0.270 0.000 1.423 634 I HN 0.848 nan 8.210 nan 0.000 0.549 635 E N 2.619 122.995 120.200 0.293 0.000 2.269 635 E HA 0.556 4.904 4.350 -0.005 0.000 0.243 635 E C -1.295 175.319 176.600 0.023 0.000 1.114 635 E CA -0.972 55.554 56.400 0.211 0.000 0.896 635 E CB 1.268 31.019 29.700 0.084 0.000 1.811 635 E HN 0.532 nan 8.360 nan 0.000 0.472 636 T N -1.733 112.719 114.554 -0.171 0.000 2.916 636 T HA 0.894 5.241 4.350 -0.005 0.000 0.292 636 T C -0.575 174.055 174.700 -0.116 0.000 1.064 636 T CA -0.426 61.559 62.100 -0.191 0.000 1.011 636 T CB 1.752 70.408 68.868 -0.352 0.000 1.152 636 T HN 0.925 nan 8.240 nan 0.000 0.510 637 A N 0.852 123.615 122.820 -0.095 0.000 2.606 637 A HA 0.744 5.061 4.320 -0.005 0.000 0.293 637 A C -1.047 176.502 177.584 -0.060 0.000 1.082 637 A CA -1.042 50.955 52.037 -0.067 0.000 0.685 637 A CB 1.597 20.566 19.000 -0.050 0.000 1.284 637 A HN 0.922 nan 8.150 nan 0.000 0.408 638 K N 1.502 121.874 120.400 -0.047 0.000 2.264 638 K HA 0.522 4.839 4.320 -0.005 0.000 0.277 638 K C -0.261 176.321 176.600 -0.029 0.000 1.067 638 K CA 0.126 56.391 56.287 -0.037 0.000 0.900 638 K CB 0.528 33.009 32.500 -0.032 0.000 1.124 638 K HN 0.888 nan 8.250 nan 0.000 0.469 639 T N 0.681 115.220 114.554 -0.026 0.000 2.932 639 T HA 0.689 5.036 4.350 -0.005 0.000 0.289 639 T C 0.752 175.444 174.700 -0.013 0.000 1.039 639 T CA -0.050 62.039 62.100 -0.019 0.000 1.024 639 T CB 1.673 70.530 68.868 -0.019 0.000 1.090 639 T HN 0.758 nan 8.240 nan 0.000 0.496 640 G N 3.084 111.879 108.800 -0.008 0.000 2.596 640 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.295 640 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.295 640 G C 0.510 175.407 174.900 -0.006 0.000 1.240 640 G CA 0.699 45.796 45.100 -0.005 0.000 0.985 640 G HN 1.506 nan 8.290 nan 0.000 0.555 641 N N 1.379 120.076 118.700 -0.004 0.000 2.398 641 N HA 0.176 4.913 4.740 -0.005 0.000 0.188 641 N C 0.519 176.026 175.510 -0.005 0.000 1.122 641 N CA 1.082 54.130 53.050 -0.004 0.000 0.866 641 N CB 0.011 38.497 38.487 -0.002 0.000 0.970 641 N HN 0.849 nan 8.380 nan 0.000 0.462 642 E N 0.824 121.020 120.200 -0.007 0.000 2.529 642 E HA -0.039 4.308 4.350 -0.005 0.000 0.259 642 E C -1.574 175.020 176.600 -0.010 0.000 0.966 642 E CA -0.989 55.406 56.400 -0.008 0.000 0.937 642 E CB 0.523 30.215 29.700 -0.013 0.000 0.923 642 E HN 0.309 nan 8.360 nan 0.000 0.468 643 P HA -0.044 nan 4.420 nan 0.000 0.237 643 P C -0.473 176.818 177.300 -0.014 0.000 1.178 643 P CA 0.487 63.582 63.100 -0.009 0.000 0.766 643 P CB 0.090 31.787 31.700 -0.005 0.000 0.876 644 c N -7.100 111.488 118.600 -0.019 0.000 3.231 644 c HA 0.393 4.960 4.570 -0.005 0.000 0.343 644 c C -3.012 171.053 174.090 -0.040 0.000 1.349 644 c CA -2.660 53.651 56.329 -0.029 0.000 1.209 644 c CB 0.670 43.163 42.510 -0.028 0.000 1.475 644 c HN -0.178 nan 8.230 nan 0.000 0.460 645 P HA 0.200 nan 4.420 nan 0.000 0.248 645 P C 0.184 177.430 177.300 -0.090 0.000 1.254 645 P CA 0.771 63.822 63.100 -0.082 0.000 1.252 645 P CB -0.373 31.260 31.700 -0.111 0.000 1.465 646 L N 0.785 121.973 121.223 -0.059 0.000 2.766 646 L HA 0.154 4.491 4.340 -0.005 0.000 0.242 646 L C 0.539 177.386 176.870 -0.038 0.000 1.136 646 L CA 0.262 55.079 54.840 -0.038 0.000 0.933 646 L CB 0.268 42.320 42.059 -0.011 0.000 1.241 646 L HN 0.102 nan 8.230 nan 0.000 0.522 647 T N 0.732 115.251 114.554 -0.058 0.000 2.767 647 T HA 0.340 4.687 4.350 -0.005 0.000 0.288 647 T C 0.104 174.749 174.700 -0.091 0.000 0.963 647 T CA -0.253 61.808 62.100 -0.064 0.000 1.019 647 T CB 2.295 71.132 68.868 -0.052 0.000 0.923 647 T HN -0.262 nan 8.240 nan 0.000 0.468 648 V N 5.483 125.312 119.914 -0.141 0.000 2.405 648 V HA 0.352 4.470 4.120 -0.005 0.000 0.264 648 V C 0.497 176.492 176.094 -0.165 0.000 1.048 648 V CA -0.346 61.830 62.300 -0.207 0.000 0.966 648 V CB 0.114 31.578 31.823 -0.599 0.000 1.015 648 V HN 0.775 nan 8.190 nan 0.000 0.477 649 V N 3.115 122.980 119.914 -0.083 0.000 3.046 649 V HA 0.720 4.838 4.120 -0.005 0.000 0.316 649 V C -0.273 175.810 176.094 -0.018 0.000 1.104 649 V CA -1.420 60.846 62.300 -0.056 0.000 1.006 649 V CB 1.978 33.775 31.823 -0.043 0.000 1.058 649 V HN 0.758 nan 8.190 nan 0.000 0.440 650 R N 1.588 122.076 120.500 -0.021 0.000 2.308 650 R HA 0.531 4.868 4.340 -0.005 0.000 0.305 650 R C 0.335 176.636 176.300 0.000 0.000 1.053 650 R CA 0.117 56.213 56.100 -0.006 0.000 0.957 650 R CB 1.267 31.553 30.300 -0.024 0.000 1.022 650 R HN 1.075 nan 8.270 nan 0.000 0.461 651 S N 4.146 119.857 115.700 0.018 0.000 2.560 651 S HA 0.089 4.556 4.470 -0.005 0.000 0.284 651 S C -1.673 172.944 174.600 0.028 0.000 1.327 651 S CA -1.253 56.965 58.200 0.030 0.000 1.055 651 S CB 0.872 64.106 63.200 0.058 0.000 0.868 651 S HN 0.586 nan 8.310 nan 0.000 0.506 652 P HA -0.015 nan 4.420 nan 0.000 0.219 652 P C 0.013 177.349 177.300 0.060 0.000 1.150 652 P CA 0.451 63.571 63.100 0.033 0.000 0.814 652 P CB -0.002 31.710 31.700 0.020 0.000 0.787 653 N N 0.753 119.496 118.700 0.072 0.000 2.416 653 N HA -0.068 4.669 4.740 -0.005 0.000 0.271 653 N C 0.800 176.414 175.510 0.174 0.000 1.245 653 N CA 0.407 53.517 53.050 0.100 0.000 0.940 653 N CB 0.052 38.593 38.487 0.090 0.000 1.175 653 N HN -0.139 nan 8.380 nan 0.000 0.483 654 E N 2.129 122.442 120.200 0.189 0.000 2.501 654 E HA -0.064 4.283 4.350 -0.005 0.000 0.203 654 E C 0.956 177.815 176.600 0.432 0.000 1.072 654 E CA 0.596 57.188 56.400 0.319 0.000 0.885 654 E CB 0.253 30.076 29.700 0.205 0.000 0.813 654 E HN 0.476 nan 8.360 nan 0.000 0.556 655 V N -1.289 118.791 119.914 0.276 0.000 3.612 655 V HA 0.117 4.235 4.120 -0.005 0.000 0.268 655 V C 0.754 176.983 176.094 0.225 0.000 1.365 655 V CA 0.106 62.485 62.300 0.132 0.000 1.044 655 V CB 0.881 32.708 31.823 0.007 0.000 0.820 655 V HN 0.051 nan 8.190 nan 0.000 0.444 656 S N 0.359 116.224 115.700 0.276 0.000 2.572 656 S HA 0.120 4.587 4.470 -0.005 0.000 0.279 656 S C 1.039 175.807 174.600 0.280 0.000 1.341 656 S CA -0.073 58.248 58.200 0.203 0.000 1.043 656 S CB 0.885 64.169 63.200 0.141 0.000 0.887 656 S HN 0.421 nan 8.310 nan 0.000 0.516 657 K N 2.600 123.072 120.400 0.121 0.000 2.418 657 K HA 0.225 4.542 4.320 -0.005 0.000 0.195 657 K C 1.255 177.950 176.600 0.157 0.000 1.035 657 K CA 0.458 56.767 56.287 0.037 0.000 1.003 657 K CB -0.267 31.916 32.500 -0.529 0.000 0.793 657 K HN 0.916 nan 8.250 nan 0.000 0.494 658 G N 1.372 110.283 108.800 0.186 0.000 2.499 658 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.232 658 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.232 658 G C -1.011 174.098 174.900 0.348 0.000 1.251 658 G CA -0.646 44.601 45.100 0.245 0.000 0.917 658 G HN 0.116 nan 8.290 nan 0.000 0.580 659 E N 1.825 122.252 120.200 0.379 0.000 2.202 659 E HA 0.510 4.857 4.350 -0.005 0.000 0.272 659 E C -2.249 174.518 176.600 0.278 0.000 0.951 659 E CA -1.561 55.059 56.400 0.366 0.000 0.813 659 E CB 1.888 31.866 29.700 0.464 0.000 1.151 659 E HN 0.400 nan 8.360 nan 0.000 0.398 660 P HA 0.203 nan 4.420 nan 0.000 0.271 660 P C -0.389 176.872 177.300 -0.065 0.000 1.220 660 P CA -0.111 62.836 63.100 -0.255 0.000 0.768 660 P CB 0.701 32.196 31.700 -0.341 0.000 0.848 661 I N 3.660 124.175 120.570 -0.092 0.000 2.406 661 I HA 0.337 4.504 4.170 -0.005 0.000 0.290 661 I C 1.025 177.076 176.117 -0.109 0.000 0.999 661 I CA -0.937 60.279 61.300 -0.140 0.000 1.124 661 I CB 1.389 39.276 38.000 -0.188 0.000 1.289 661 I HN 0.242 nan 8.210 nan 0.000 0.441 662 R N 6.072 126.479 120.500 -0.155 0.000 2.347 662 R HA 0.506 4.843 4.340 -0.005 0.000 0.304 662 R C -0.574 175.734 176.300 0.014 0.000 1.072 662 R CA -0.163 55.918 56.100 -0.032 0.000 0.980 662 R CB 0.832 31.104 30.300 -0.046 0.000 0.986 662 R HN 0.488 nan 8.270 nan 0.000 0.448 663 I N 2.016 122.630 120.570 0.072 0.000 2.382 663 I HA 0.216 4.383 4.170 -0.005 0.000 0.285 663 I C -0.361 175.795 176.117 0.066 0.000 1.007 663 I CA -0.222 61.097 61.300 0.032 0.000 1.142 663 I CB 1.801 39.783 38.000 -0.030 0.000 1.289 663 I HN 0.481 nan 8.210 nan 0.000 0.453 664 S N 3.544 119.269 115.700 0.042 0.000 2.542 664 S HA 0.578 5.045 4.470 -0.005 0.000 0.293 664 S C -0.596 173.971 174.600 -0.055 0.000 1.089 664 S CA -0.644 57.552 58.200 -0.006 0.000 0.961 664 S CB 2.232 65.405 63.200 -0.045 0.000 1.062 664 S HN 0.614 nan 8.310 nan 0.000 0.483 665 S N 0.821 116.506 115.700 -0.025 0.000 2.536 665 S HA 0.314 4.781 4.470 -0.005 0.000 0.298 665 S C 0.557 175.114 174.600 -0.071 0.000 1.083 665 S CA -0.590 57.600 58.200 -0.017 0.000 0.995 665 S CB 1.375 64.647 63.200 0.120 0.000 1.058 665 S HN 0.708 nan 8.310 nan 0.000 0.488 666 Q N 1.673 121.366 119.800 -0.178 0.000 2.297 666 Q HA 0.061 4.398 4.340 -0.005 0.000 0.204 666 Q C -0.457 175.438 176.000 -0.175 0.000 0.962 666 Q CA 0.743 56.415 55.803 -0.218 0.000 0.879 666 Q CB -0.111 28.443 28.738 -0.306 0.000 0.947 666 Q HN 0.679 nan 8.270 nan 0.000 0.462 667 F N 1.524 121.444 119.950 -0.050 0.000 2.608 667 F HA -0.059 4.464 4.527 -0.006 0.000 0.380 667 F C 1.147 176.919 175.800 -0.045 0.000 1.083 667 F CA 0.388 58.364 58.000 -0.040 0.000 1.266 667 F CB 0.462 39.445 39.000 -0.029 0.000 1.076 667 F HN -0.106 nan 8.300 nan 0.000 0.574 668 R N 1.814 122.409 120.500 0.158 0.000 3.385 668 R HA 0.064 4.401 4.340 -0.005 0.000 0.236 668 R C 0.157 176.475 176.300 0.031 0.000 1.663 668 R CA -0.030 56.105 56.100 0.058 0.000 1.444 668 R CB -1.162 29.158 30.300 0.033 0.000 1.218 668 R HN 0.562 nan 8.270 nan 0.000 0.575 669 S N -1.127 114.598 115.700 0.042 0.000 2.687 669 S HA 0.321 4.788 4.470 -0.005 0.000 0.283 669 S C 1.375 175.898 174.600 -0.129 0.000 1.170 669 S CA -0.869 57.315 58.200 -0.026 0.000 1.008 669 S CB 1.440 64.637 63.200 -0.005 0.000 1.026 669 S HN 0.179 nan 8.310 nan 0.000 0.541 670 L N -0.612 120.441 121.223 -0.283 0.000 2.156 670 L HA 0.197 4.534 4.340 -0.005 0.000 0.208 670 L C -0.326 176.003 176.870 -0.902 0.000 1.095 670 L CA 0.993 55.426 54.840 -0.679 0.000 0.770 670 L CB -0.226 41.213 42.059 -1.034 0.000 0.914 670 L HN 0.559 nan 8.230 nan 0.000 0.439 671 F N -1.653 118.302 119.950 0.008 0.000 2.593 671 F HA 0.414 4.938 4.527 -0.004 0.000 0.320 671 F C 0.173 175.967 175.800 -0.010 0.000 1.060 671 F CA -1.185 56.813 58.000 -0.003 0.000 0.940 671 F CB 1.119 40.109 39.000 -0.017 0.000 1.268 671 F HN -0.328 nan 8.300 nan 0.000 0.475 672 I N 3.622 124.284 120.570 0.153 0.000 2.664 672 I HA 0.069 4.236 4.170 -0.005 0.000 0.284 672 I C -2.212 173.940 176.117 0.058 0.000 1.154 672 I CA -1.363 59.988 61.300 0.086 0.000 1.402 672 I CB -0.044 37.981 38.000 0.042 0.000 1.395 672 I HN 0.188 nan 8.210 nan 0.000 0.545 673 P HA 0.059 nan 4.420 nan 0.000 0.269 673 P C -0.876 176.408 177.300 -0.026 0.000 1.215 673 P CA -0.477 62.586 63.100 -0.062 0.000 0.780 673 P CB 0.412 31.950 31.700 -0.270 0.000 0.898 674 R N 1.680 122.158 120.500 -0.037 0.000 2.449 674 R HA 0.393 4.730 4.340 -0.005 0.000 0.296 674 R C 0.888 177.195 176.300 0.012 0.000 1.047 674 R CA 0.143 56.242 56.100 -0.001 0.000 1.018 674 R CB -1.005 29.294 30.300 -0.001 0.000 0.962 674 R HN 0.755 nan 8.270 nan 0.000 0.428 675 G N 1.581 110.412 108.800 0.051 0.000 2.143 675 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.249 675 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.249 675 G C 0.124 175.076 174.900 0.086 0.000 0.981 675 G CA 0.378 45.515 45.100 0.061 0.000 0.665 675 G HN 0.833 nan 8.290 nan 0.000 0.528 676 S N -0.508 115.261 115.700 0.116 0.000 2.603 676 S HA 0.694 5.161 4.470 -0.005 0.000 0.268 676 S C 0.970 175.632 174.600 0.105 0.000 1.317 676 S CA -0.719 57.601 58.200 0.200 0.000 1.012 676 S CB 0.515 63.897 63.200 0.302 0.000 0.926 676 S HN 0.461 nan 8.310 nan 0.000 0.539 677 L N 2.980 124.239 121.223 0.060 0.000 2.456 677 L HA 0.584 4.921 4.340 -0.005 0.000 0.257 677 L C -0.083 176.772 176.870 -0.024 0.000 1.162 677 L CA -0.587 54.239 54.840 -0.024 0.000 0.808 677 L CB 1.271 43.278 42.059 -0.086 0.000 1.136 677 L HN 0.650 nan 8.230 nan 0.000 0.466 678 V N -1.395 118.497 119.914 -0.037 0.000 3.114 678 V HA 0.897 5.014 4.120 -0.005 0.000 0.308 678 V C -0.670 175.426 176.094 0.003 0.000 1.168 678 V CA -0.883 61.395 62.300 -0.038 0.000 1.015 678 V CB 1.675 33.468 31.823 -0.050 0.000 1.050 678 V HN 0.826 nan 8.190 nan 0.000 0.433 679 A N 3.014 125.796 122.820 -0.063 0.000 2.337 679 A HA 0.957 5.275 4.320 -0.005 0.000 0.329 679 A C -0.862 176.714 177.584 -0.014 0.000 1.146 679 A CA -0.790 51.229 52.037 -0.030 0.000 0.800 679 A CB 1.254 20.009 19.000 -0.408 0.000 1.220 679 A HN 1.060 nan 8.150 nan 0.000 0.472 680 L N 1.892 123.042 121.223 -0.123 0.000 2.381 680 L HA 0.755 5.092 4.340 -0.005 0.000 0.274 680 L C 0.342 176.683 176.870 -0.882 0.000 0.988 680 L CA -0.470 53.950 54.840 -0.700 0.000 0.824 680 L CB 2.294 43.378 42.059 -1.625 0.000 1.263 680 L HN 0.882 nan 8.230 nan 0.000 0.410 681 G N 1.361 109.745 108.800 -0.693 0.000 2.660 681 G HA2 0.673 4.631 3.960 -0.005 0.000 0.294 681 G HA3 0.673 4.631 3.960 -0.005 0.000 0.294 681 G C -1.469 173.089 174.900 -0.570 0.000 1.369 681 G CA -0.548 44.113 45.100 -0.731 0.000 0.912 681 G HN 0.219 nan 8.290 nan 0.000 0.479 682 F N 1.200 121.070 119.950 -0.134 0.000 2.438 682 F HA 0.432 4.956 4.527 -0.005 0.000 0.356 682 F C 1.661 177.364 175.800 -0.162 0.000 1.099 682 F CA 0.050 58.016 58.000 -0.057 0.000 1.185 682 F CB 1.813 40.839 39.000 0.042 0.000 1.115 682 F HN 0.569 nan 8.300 nan 0.000 0.526 683 A N 2.900 125.737 122.820 0.028 0.000 2.076 683 A HA -0.120 4.197 4.320 -0.005 0.000 0.220 683 A C 0.764 178.344 177.584 -0.006 0.000 1.160 683 A CA 1.205 53.221 52.037 -0.036 0.000 0.653 683 A CB -0.409 18.565 19.000 -0.044 0.000 0.801 683 A HN 0.741 nan 8.150 nan 0.000 0.455 684 N N 0.134 118.865 118.700 0.052 0.000 2.722 684 N HA 0.225 4.962 4.740 -0.005 0.000 0.242 684 N C -3.156 172.362 175.510 0.013 0.000 1.398 684 N CA -0.675 52.388 53.050 0.022 0.000 0.755 684 N CB 1.506 40.004 38.487 0.018 0.000 1.268 684 N HN 0.281 nan 8.380 nan 0.000 0.522 685 P HA 0.304 nan 4.420 nan 0.000 0.274 685 P C -2.596 174.655 177.300 -0.083 0.000 1.256 685 P CA -0.784 62.289 63.100 -0.046 0.000 0.795 685 P CB -0.001 31.717 31.700 0.030 0.000 1.038 686 P HA 0.012 nan 4.420 nan 0.000 0.276 686 P C 1.217 178.488 177.300 -0.048 0.000 1.235 686 P CA -0.045 63.000 63.100 -0.091 0.000 0.772 686 P CB 0.558 32.187 31.700 -0.119 0.000 0.871 687 S N 2.808 118.487 115.700 -0.034 0.000 2.414 687 S HA -0.336 4.132 4.470 -0.005 0.000 0.241 687 S C 1.873 176.467 174.600 -0.010 0.000 1.079 687 S CA 2.024 60.213 58.200 -0.018 0.000 1.087 687 S CB -1.965 61.226 63.200 -0.015 0.000 0.927 687 S HN 0.733 nan 8.310 nan 0.000 0.456 688 c N 2.045 120.637 118.600 -0.013 0.000 2.422 688 c HA 0.599 5.166 4.570 -0.005 0.000 0.286 688 c C 1.534 175.628 174.090 0.007 0.000 1.412 688 c CA -0.929 55.398 56.329 -0.004 0.000 1.786 688 c CB -2.284 40.220 42.510 -0.009 0.000 1.835 688 c HN 0.769 nan 8.230 nan 0.000 0.533 689 A N 0.353 123.178 122.820 0.008 0.000 2.354 689 A HA 0.668 4.985 4.320 -0.005 0.000 0.269 689 A C 1.475 179.083 177.584 0.040 0.000 1.109 689 A CA 0.362 52.417 52.037 0.031 0.000 0.800 689 A CB 0.382 19.406 19.000 0.041 0.000 1.045 689 A HN 0.934 nan 8.150 nan 0.000 0.489 690 A N 2.096 124.951 122.820 0.059 0.000 1.841 690 A HA 0.230 4.547 4.320 -0.005 0.000 0.214 690 A C 1.450 179.080 177.584 0.077 0.000 1.195 690 A CA 1.814 53.890 52.037 0.066 0.000 0.611 690 A CB -0.755 18.292 19.000 0.077 0.000 0.835 690 A HN 1.705 nan 8.150 nan 0.000 0.443 691 S N -1.920 113.845 115.700 0.108 0.000 2.600 691 S HA 0.581 5.049 4.470 -0.005 0.000 0.300 691 S C -2.259 172.349 174.600 0.012 0.000 1.087 691 S CA -0.998 57.267 58.200 0.108 0.000 0.965 691 S CB 1.959 65.339 63.200 0.299 0.000 1.089 691 S HN 0.165 nan 8.310 nan 0.000 0.496 692 P HA 0.119 nan 4.420 nan 0.000 0.245 692 P C -0.660 176.446 177.300 -0.323 0.000 1.212 692 P CA 0.052 62.976 63.100 -0.293 0.000 0.774 692 P CB -0.146 31.263 31.700 -0.485 0.000 0.999 693 W N 0.130 121.542 121.300 0.188 0.000 2.251 693 W HA 0.246 4.904 4.660 -0.003 0.000 0.329 693 W C 0.452 177.197 176.519 0.377 0.000 1.234 693 W CA -0.951 56.503 57.345 0.182 0.000 1.228 693 W CB 0.112 29.639 29.460 0.110 0.000 1.135 693 W HN -0.107 nan 8.180 nan 0.000 0.576 694 W N 1.149 122.664 121.300 0.359 0.000 2.183 694 W HA 0.512 5.169 4.660 -0.004 0.000 0.348 694 W C 0.333 177.079 176.519 0.379 0.000 1.257 694 W CA -0.924 56.609 57.345 0.312 0.000 1.324 694 W CB 0.406 30.005 29.460 0.231 0.000 1.144 694 W HN 0.073 nan 8.180 nan 0.000 0.622 695 T N -0.283 114.584 114.554 0.522 0.000 2.840 695 T HA 0.488 4.836 4.350 -0.005 0.000 0.317 695 T C -1.905 172.913 174.700 0.196 0.000 1.401 695 T CA -0.630 61.654 62.100 0.306 0.000 1.028 695 T CB 1.122 70.116 68.868 0.211 0.000 1.317 695 T HN 0.050 nan 8.240 nan 0.000 0.495 696 V N 4.319 124.279 119.914 0.077 0.000 2.293 696 V HA 0.463 4.581 4.120 -0.005 0.000 0.275 696 V C 0.235 176.299 176.094 -0.048 0.000 1.021 696 V CA -0.518 61.742 62.300 -0.065 0.000 0.815 696 V CB 0.885 32.479 31.823 -0.381 0.000 1.025 696 V HN 0.771 nan 8.190 nan 0.000 0.448 697 V N 3.300 123.197 119.914 -0.029 0.000 2.997 697 V HA 0.386 4.503 4.120 -0.005 0.000 0.311 697 V C 0.027 176.097 176.094 -0.039 0.000 1.066 697 V CA -0.880 61.411 62.300 -0.015 0.000 1.039 697 V CB 1.787 33.612 31.823 0.004 0.000 1.081 697 V HN 0.767 nan 8.190 nan 0.000 0.467 698 D N 1.289 121.676 120.400 -0.022 0.000 2.302 698 D HA 0.530 5.167 4.640 -0.005 0.000 0.248 698 D C 0.062 176.346 176.300 -0.026 0.000 1.094 698 D CA 0.254 54.238 54.000 -0.028 0.000 0.897 698 D CB 1.162 41.955 40.800 -0.013 0.000 1.200 698 D HN 0.828 nan 8.370 nan 0.000 0.429 699 S N 0.832 116.512 115.700 -0.033 0.000 2.685 699 S HA 0.601 5.068 4.470 -0.005 0.000 0.282 699 S C -2.130 172.453 174.600 -0.029 0.000 1.159 699 S CA -1.143 57.041 58.200 -0.027 0.000 0.833 699 S CB 1.518 64.700 63.200 -0.030 0.000 1.151 699 S HN 0.075 nan 8.310 nan 0.000 0.485 700 P HA 0.017 nan 4.420 nan 0.000 0.215 700 P C 0.685 177.960 177.300 -0.042 0.000 1.157 700 P CA 1.194 64.280 63.100 -0.024 0.000 0.868 700 P CB 0.037 31.729 31.700 -0.013 0.000 0.788 701 Q N -0.739 119.026 119.800 -0.059 0.000 2.217 701 Q HA 0.430 4.768 4.340 -0.005 0.000 0.226 701 Q C 0.221 176.148 176.000 -0.122 0.000 0.875 701 Q CA 0.222 55.956 55.803 -0.115 0.000 0.974 701 Q CB -0.273 28.349 28.738 -0.194 0.000 1.079 701 Q HN 0.244 nan 8.270 nan 0.000 0.463 702 G N 0.192 108.944 108.800 -0.080 0.000 2.650 702 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.686 702 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.686 702 G C -2.728 172.122 174.900 -0.083 0.000 1.205 702 G CA -1.385 43.669 45.100 -0.077 0.000 0.781 702 G HN 0.004 nan 8.290 nan 0.000 0.648 703 P HA 0.300 nan 4.420 nan 0.000 0.252 703 P C 0.215 177.419 177.300 -0.160 0.000 1.147 703 P CA 1.628 64.637 63.100 -0.152 0.000 0.779 703 P CB 0.212 31.774 31.700 -0.230 0.000 0.733 704 A N 3.809 126.558 122.820 -0.118 0.000 2.355 704 A HA 0.511 4.828 4.320 -0.005 0.000 0.324 704 A C -0.488 177.054 177.584 -0.071 0.000 1.117 704 A CA -0.694 51.291 52.037 -0.086 0.000 0.785 704 A CB 1.219 20.190 19.000 -0.049 0.000 1.254 704 A HN 0.276 nan 8.150 nan 0.000 0.453 705 V N 2.929 122.807 119.914 -0.061 0.000 2.439 705 V HA 0.268 4.385 4.120 -0.005 0.000 0.271 705 V C 0.334 176.374 176.094 -0.090 0.000 1.040 705 V CA 0.512 62.789 62.300 -0.038 0.000 1.002 705 V CB -0.224 31.526 31.823 -0.123 0.000 1.000 705 V HN 0.911 nan 8.190 nan 0.000 0.477 706 K N 4.292 124.685 120.400 -0.012 0.000 2.430 706 K HA 0.705 5.022 4.320 -0.005 0.000 0.268 706 K C -1.303 175.347 176.600 0.083 0.000 1.043 706 K CA -0.999 55.286 56.287 -0.003 0.000 0.899 706 K CB 2.382 34.888 32.500 0.009 0.000 1.472 706 K HN 0.329 nan 8.250 nan 0.000 0.451 707 L N 0.823 122.098 121.223 0.088 0.000 2.332 707 L HA 0.516 4.853 4.340 -0.005 0.000 0.269 707 L C -0.083 176.849 176.870 0.103 0.000 1.016 707 L CA -0.635 54.293 54.840 0.148 0.000 0.809 707 L CB 1.965 44.105 42.059 0.134 0.000 1.280 707 L HN 0.802 nan 8.230 nan 0.000 0.447 708 S N -0.668 115.101 115.700 0.114 0.000 2.634 708 S HA 0.380 4.847 4.470 -0.005 0.000 0.296 708 S C -0.172 174.470 174.600 0.069 0.000 1.104 708 S CA -0.824 57.426 58.200 0.084 0.000 0.920 708 S CB 2.135 65.391 63.200 0.093 0.000 1.111 708 S HN 0.640 nan 8.310 nan 0.000 0.493 709 Q N -0.263 119.567 119.800 0.051 0.000 2.392 709 Q HA 0.199 4.536 4.340 -0.005 0.000 0.203 709 Q C -0.078 175.950 176.000 0.045 0.000 0.917 709 Q CA 0.416 56.243 55.803 0.041 0.000 0.939 709 Q CB 0.309 29.064 28.738 0.027 0.000 1.063 709 Q HN 0.596 nan 8.270 nan 0.000 0.516 710 Q N 0.706 120.538 119.800 0.054 0.000 2.282 710 Q HA 0.271 4.608 4.340 -0.005 0.000 0.260 710 Q C -0.616 175.428 176.000 0.073 0.000 0.964 710 Q CA -0.515 55.320 55.803 0.054 0.000 0.880 710 Q CB 1.672 30.438 28.738 0.047 0.000 1.286 710 Q HN -0.104 nan 8.270 nan 0.000 0.445 711 K N 2.434 122.877 120.400 0.071 0.000 2.412 711 K HA 0.130 4.447 4.320 -0.005 0.000 0.284 711 K C -0.690 175.960 176.600 0.084 0.000 1.046 711 K CA -0.166 56.175 56.287 0.089 0.000 0.999 711 K CB 0.271 32.818 32.500 0.078 0.000 0.941 711 K HN 0.315 nan 8.250 nan 0.000 0.474 712 L N 6.879 128.165 121.223 0.106 0.000 2.307 712 L HA 0.350 4.687 4.340 -0.005 0.000 0.282 712 L C -1.693 175.217 176.870 0.067 0.000 1.051 712 L CA -1.988 52.904 54.840 0.087 0.000 0.804 712 L CB 0.752 42.875 42.059 0.107 0.000 1.197 712 L HN 0.537 nan 8.230 nan 0.000 0.431 713 P HA 0.051 nan 4.420 nan 0.000 0.269 713 P C 0.246 177.547 177.300 0.000 0.000 1.217 713 P CA -0.229 62.882 63.100 0.017 0.000 0.783 713 P CB 0.815 32.523 31.700 0.013 0.000 0.898 714 E N 0.891 121.072 120.200 -0.031 0.000 2.130 714 E HA -0.249 4.098 4.350 -0.005 0.000 0.196 714 E C 1.859 178.426 176.600 -0.055 0.000 0.998 714 E CA 1.697 58.054 56.400 -0.072 0.000 0.806 714 E CB -0.201 29.442 29.700 -0.095 0.000 0.738 714 E HN 0.585 nan 8.360 nan 0.000 0.459 715 K N 0.711 121.105 120.400 -0.010 0.000 2.152 715 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 715 K C 1.109 177.687 176.600 -0.037 0.000 1.048 715 K CA 1.716 58.017 56.287 0.024 0.000 0.933 715 K CB -0.016 32.540 32.500 0.093 0.000 0.721 715 K HN -0.011 nan 8.250 nan 0.000 0.447 716 D N 1.157 121.550 120.400 -0.012 0.000 2.347 716 D HA -0.003 4.634 4.640 -0.005 0.000 0.215 716 D C 1.814 178.121 176.300 0.012 0.000 0.976 716 D CA 0.880 54.882 54.000 0.004 0.000 0.884 716 D CB 0.147 40.974 40.800 0.044 0.000 0.915 716 D HN 0.621 nan 8.370 nan 0.000 0.526 717 I N -3.470 117.093 120.570 -0.012 0.000 4.323 717 I HA 0.176 4.343 4.170 -0.005 0.000 0.328 717 I C 0.488 176.569 176.117 -0.060 0.000 1.310 717 I CA -0.062 61.257 61.300 0.031 0.000 1.186 717 I CB 0.247 38.270 38.000 0.038 0.000 1.130 717 I HN -0.271 nan 8.210 nan 0.000 0.411 718 L N 3.848 124.985 121.223 -0.143 0.000 2.536 718 L HA 0.251 4.588 4.340 -0.005 0.000 0.242 718 L C 0.513 177.222 176.870 -0.268 0.000 1.280 718 L CA -0.366 54.367 54.840 -0.179 0.000 1.221 718 L CB 0.697 42.655 42.059 -0.169 0.000 1.449 718 L HN 0.333 nan 8.230 nan 0.000 0.405 719 V N -3.515 116.186 119.914 -0.354 0.000 3.199 719 V HA 0.395 4.512 4.120 -0.005 0.000 0.331 719 V C -0.123 175.543 176.094 -0.713 0.000 1.446 719 V CA -0.337 61.617 62.300 -0.577 0.000 1.120 719 V CB -0.527 30.947 31.823 -0.582 0.000 1.051 719 V HN 0.127 nan 8.190 nan 0.000 0.495 720 F N 0.869 120.738 119.950 -0.135 0.000 2.579 720 F HA 0.858 5.383 4.527 -0.005 0.000 0.324 720 F C -0.006 175.647 175.800 -0.245 0.000 1.058 720 F CA -0.938 56.958 58.000 -0.173 0.000 0.944 720 F CB 2.254 41.125 39.000 -0.215 0.000 1.245 720 F HN -0.016 nan 8.300 nan 0.000 0.477 721 K N 1.658 122.013 120.400 -0.075 0.000 2.570 721 K HA 0.447 4.765 4.320 -0.005 0.000 0.256 721 K C -2.035 174.488 176.600 -0.128 0.000 0.939 721 K CA -0.517 55.700 56.287 -0.118 0.000 0.833 721 K CB 1.259 33.725 32.500 -0.056 0.000 1.318 721 K HN 0.406 nan 8.250 nan 0.000 0.433 722 F N 2.026 122.001 119.950 0.042 0.000 2.375 722 F HA 0.319 4.843 4.527 -0.005 0.000 0.333 722 F C 0.504 176.391 175.800 0.146 0.000 1.104 722 F CA -0.114 57.927 58.000 0.068 0.000 1.149 722 F CB 1.303 40.245 39.000 -0.096 0.000 1.190 722 F HN 0.449 nan 8.300 nan 0.000 0.533 723 E N 2.809 123.295 120.200 0.477 0.000 2.244 723 E HA 0.227 4.574 4.350 -0.005 0.000 0.260 723 E C -1.091 175.734 176.600 0.374 0.000 0.884 723 E CA -1.091 55.526 56.400 0.361 0.000 0.777 723 E CB 1.174 31.042 29.700 0.281 0.000 1.197 723 E HN 0.455 nan 8.360 nan 0.000 0.416 724 K N 2.589 123.162 120.400 0.289 0.000 2.448 724 K HA 0.091 4.408 4.320 -0.005 0.000 0.278 724 K C -1.036 175.474 176.600 -0.150 0.000 1.009 724 K CA -0.084 56.124 56.287 -0.132 0.000 0.995 724 K CB 0.749 33.187 32.500 -0.104 0.000 0.917 724 K HN 0.224 nan 8.250 nan 0.000 0.481 725 V N 4.408 124.138 119.914 -0.306 0.000 2.481 725 V HA 0.084 4.201 4.120 -0.005 0.000 0.286 725 V C 0.618 176.504 176.094 -0.347 0.000 1.042 725 V CA -0.206 61.910 62.300 -0.307 0.000 0.928 725 V CB 1.448 33.017 31.823 -0.424 0.000 0.986 725 V HN 0.986 nan 8.190 nan 0.000 0.462 726 S N 3.363 118.901 115.700 -0.269 0.000 3.054 726 S HA 0.006 4.473 4.470 -0.005 0.000 0.243 726 S C 0.480 175.009 174.600 -0.120 0.000 1.013 726 S CA -0.201 57.899 58.200 -0.166 0.000 1.119 726 S CB -0.990 62.158 63.200 -0.086 0.000 0.838 726 S HN 0.738 nan 8.310 nan 0.000 0.505 727 H N 2.091 121.111 119.070 -0.083 0.000 2.975 727 H HA 0.240 4.793 4.556 -0.005 0.000 0.303 727 H C 1.326 176.595 175.328 -0.098 0.000 1.023 727 H CA -0.478 55.525 56.048 -0.075 0.000 1.473 727 H CB 0.792 30.492 29.762 -0.103 0.000 1.498 727 H HN 0.256 nan 8.280 nan 0.000 0.549 728 S N 2.878 118.615 115.700 0.061 0.000 2.392 728 S HA -0.210 4.258 4.470 -0.005 0.000 0.232 728 S C 0.622 175.190 174.600 -0.053 0.000 1.041 728 S CA 1.481 59.680 58.200 -0.003 0.000 1.026 728 S CB -0.026 63.177 63.200 0.004 0.000 0.845 728 S HN 0.627 nan 8.310 nan 0.000 0.465 729 N N -0.705 117.957 118.700 -0.065 0.000 2.629 729 N HA 0.593 5.330 4.740 -0.005 0.000 0.277 729 N C -1.419 174.003 175.510 -0.146 0.000 1.188 729 N CA -0.147 52.824 53.050 -0.131 0.000 0.835 729 N CB 1.291 39.725 38.487 -0.088 0.000 1.420 729 N HN 0.225 nan 8.380 nan 0.000 0.542 730 I N 1.388 121.803 120.570 -0.259 0.000 2.121 730 I HA -0.082 4.085 4.170 -0.005 0.000 0.315 730 I C -1.558 174.388 176.117 -0.284 0.000 2.573 730 I CA -0.365 60.799 61.300 -0.226 0.000 1.083 730 I CB 0.149 38.066 38.000 -0.139 0.000 2.107 730 I HN 0.638 nan 8.210 nan 0.000 0.626 731 H N 6.208 125.247 119.070 -0.052 0.000 2.934 731 H HA 0.559 5.112 4.556 -0.004 0.000 0.273 731 H C -0.462 174.783 175.328 -0.138 0.000 1.121 731 H CA -0.072 55.917 56.048 -0.099 0.000 1.451 731 H CB 0.775 30.551 29.762 0.024 0.000 1.469 731 H HN 0.276 nan 8.280 nan 0.000 0.476 732 V N 4.438 124.206 119.914 -0.243 0.000 2.735 732 V HA 0.374 4.491 4.120 -0.005 0.000 0.310 732 V C -0.779 175.037 176.094 -0.463 0.000 1.061 732 V CA -0.993 61.187 62.300 -0.200 0.000 0.913 732 V CB 1.324 33.070 31.823 -0.128 0.000 1.005 732 V HN 0.616 nan 8.190 nan 0.000 0.428 733 Y N 1.210 121.530 120.300 0.033 0.000 2.545 733 Y HA 0.593 5.140 4.550 -0.004 0.000 0.348 733 Y C 0.249 176.265 175.900 0.192 0.000 1.002 733 Y CA -0.984 57.172 58.100 0.093 0.000 1.039 733 Y CB 2.106 40.592 38.460 0.044 0.000 1.271 733 Y HN 0.453 nan 8.280 nan 0.000 0.467 734 K N 1.142 121.778 120.400 0.394 0.000 2.177 734 K HA 0.642 4.959 4.320 -0.005 0.000 0.238 734 K C -1.634 175.246 176.600 0.466 0.000 1.015 734 K CA -1.089 55.430 56.287 0.386 0.000 0.922 734 K CB 1.431 34.169 32.500 0.396 0.000 1.127 734 K HN 0.406 nan 8.250 nan 0.000 0.469 735 L N 2.070 123.534 121.223 0.401 0.000 2.372 735 L HA 0.378 4.715 4.340 -0.005 0.000 0.274 735 L C -1.413 175.585 176.870 0.214 0.000 0.988 735 L CA -0.350 54.643 54.840 0.254 0.000 0.833 735 L CB 1.157 43.329 42.059 0.189 0.000 1.236 735 L HN 0.461 nan 8.230 nan 0.000 0.410 736 L N 4.567 125.834 121.223 0.074 0.000 2.357 736 L HA 0.384 4.721 4.340 -0.005 0.000 0.273 736 L C -0.994 175.928 176.870 0.086 0.000 1.080 736 L CA -0.570 54.245 54.840 -0.043 0.000 0.803 736 L CB 1.166 43.127 42.059 -0.163 0.000 1.174 736 L HN 0.566 nan 8.230 nan 0.000 0.443 737 Y N 2.301 122.553 120.300 -0.079 0.000 2.341 737 Y HA 0.514 5.061 4.550 -0.004 0.000 0.337 737 Y C -0.657 175.130 175.900 -0.189 0.000 1.014 737 Y CA -1.377 56.645 58.100 -0.130 0.000 1.111 737 Y CB 1.154 39.565 38.460 -0.081 0.000 1.194 737 Y HN 0.544 nan 8.280 nan 0.000 0.462 738 c N 5.984 124.015 118.600 -0.949 0.000 2.563 738 c HA 0.683 5.250 4.570 -0.005 0.000 0.314 738 c C -1.160 172.332 174.090 -0.996 0.000 1.199 738 c CA -0.885 54.968 56.329 -0.793 0.000 1.564 738 c CB 1.056 43.287 42.510 -0.466 0.000 2.173 738 c HN 0.844 nan 8.230 nan 0.000 0.485 739 Q N 1.408 120.795 119.800 -0.688 0.000 2.315 739 Q HA 0.448 4.785 4.340 -0.005 0.000 0.273 739 Q C -1.125 174.694 176.000 -0.303 0.000 1.053 739 Q CA -0.636 54.853 55.803 -0.524 0.000 0.817 739 Q CB 1.104 29.619 28.738 -0.372 0.000 1.326 739 Q HN 0.747 nan 8.270 nan 0.000 0.423 740 H N 1.556 120.528 119.070 -0.163 0.000 3.038 740 H HA 0.080 4.634 4.556 -0.004 0.000 0.338 740 H C -0.549 174.726 175.328 -0.088 0.000 1.041 740 H CA 0.911 56.890 56.048 -0.115 0.000 1.394 740 H CB 0.856 30.563 29.762 -0.093 0.000 1.357 740 H HN 0.844 nan 8.280 nan 0.000 0.600 741 D N 0.349 120.791 120.400 0.069 0.000 3.849 741 D HA 0.067 4.704 4.640 -0.005 0.000 0.211 741 D C -0.533 175.768 176.300 0.001 0.000 1.481 741 D CA -0.429 53.580 54.000 0.016 0.000 1.143 741 D CB 0.448 41.244 40.800 -0.007 0.000 1.306 741 D HN 0.528 nan 8.370 nan 0.000 0.569 742 E N 1.448 121.642 120.200 -0.009 0.000 1.795 742 E HA 0.131 4.478 4.350 -0.005 0.000 0.261 742 E C -0.594 175.992 176.600 -0.024 0.000 1.238 742 E CA 0.270 56.659 56.400 -0.018 0.000 1.001 742 E CB -0.074 29.617 29.700 -0.015 0.000 1.065 742 E HN 0.266 nan 8.360 nan 0.000 0.418 743 E N 1.707 121.882 120.200 -0.042 0.000 2.325 743 E HA -0.275 4.072 4.350 -0.005 0.000 0.232 743 E C -0.495 176.082 176.600 -0.039 0.000 1.276 743 E CA 0.870 57.234 56.400 -0.060 0.000 0.717 743 E CB -0.664 29.003 29.700 -0.055 0.000 1.192 743 E HN 0.466 nan 8.360 nan 0.000 0.380 744 D N -1.360 119.032 120.400 -0.013 0.000 2.655 744 D HA 0.334 4.971 4.640 -0.005 0.000 0.229 744 D C -1.730 174.600 176.300 0.050 0.000 1.229 744 D CA -0.670 53.334 54.000 0.008 0.000 0.807 744 D CB 2.153 42.950 40.800 -0.006 0.000 1.514 744 D HN -0.033 nan 8.370 nan 0.000 0.444 745 V N 2.755 122.696 119.914 0.045 0.000 2.347 745 V HA 0.548 4.665 4.120 -0.005 0.000 0.280 745 V C -0.978 175.066 176.094 -0.084 0.000 1.021 745 V CA -0.291 62.007 62.300 -0.004 0.000 0.847 745 V CB 0.809 32.608 31.823 -0.041 0.000 0.990 745 V HN 0.485 nan 8.190 nan 0.000 0.444 746 K N 5.692 126.019 120.400 -0.122 0.000 2.156 746 K HA 0.545 4.862 4.320 -0.005 0.000 0.271 746 K C -0.894 175.590 176.600 -0.193 0.000 0.995 746 K CA -0.529 55.682 56.287 -0.126 0.000 0.890 746 K CB 1.529 33.973 32.500 -0.093 0.000 1.073 746 K HN 0.700 nan 8.250 nan 0.000 0.454 747 c N 2.613 121.114 118.600 -0.164 0.000 2.717 747 c HA 0.212 4.779 4.570 -0.005 0.000 0.306 747 c C -0.507 173.476 174.090 -0.178 0.000 1.225 747 c CA -0.992 55.219 56.329 -0.197 0.000 1.658 747 c CB -1.608 40.800 42.510 -0.171 0.000 1.714 747 c HN 0.860 nan 8.230 nan 0.000 0.463 748 D N 0.394 120.703 120.400 -0.152 0.000 2.963 748 D HA 0.279 4.916 4.640 -0.005 0.000 0.361 748 D C -0.245 176.003 176.300 -0.085 0.000 1.317 748 D CA -0.075 53.851 54.000 -0.123 0.000 0.832 748 D CB 0.266 41.031 40.800 -0.059 0.000 1.135 748 D HN 0.501 nan 8.370 nan 0.000 0.476 749 Q N 0.329 120.052 119.800 -0.129 0.000 2.327 749 Q HA 0.279 4.616 4.340 -0.005 0.000 0.265 749 Q C -1.491 174.484 176.000 -0.042 0.000 0.993 749 Q CA -0.788 55.020 55.803 0.008 0.000 0.885 749 Q CB 1.928 30.747 28.738 0.133 0.000 1.379 749 Q HN 0.261 nan 8.270 nan 0.000 0.408 750 Y N 0.931 121.296 120.300 0.109 0.000 2.458 750 Y HA 0.451 4.998 4.550 -0.004 0.000 0.322 750 Y C 0.469 176.441 175.900 0.121 0.000 1.259 750 Y CA -0.738 57.432 58.100 0.118 0.000 1.302 750 Y CB 0.938 39.453 38.460 0.093 0.000 1.314 750 Y HN 0.391 nan 8.280 nan 0.000 0.509 751 I N 0.810 121.574 120.570 0.323 0.000 2.498 751 I HA 0.587 4.754 4.170 -0.005 0.000 0.301 751 I C 0.494 176.715 176.117 0.173 0.000 0.984 751 I CA -0.211 61.220 61.300 0.217 0.000 1.204 751 I CB 0.979 39.121 38.000 0.237 0.000 1.362 751 I HN 0.752 nan 8.210 nan 0.000 0.471 752 G N 5.128 113.988 108.800 0.101 0.000 2.749 752 G HA2 0.640 4.597 3.960 -0.005 0.000 0.300 752 G HA3 0.640 4.597 3.960 -0.005 0.000 0.300 752 G C -1.489 173.427 174.900 0.027 0.000 1.352 752 G CA -0.414 44.721 45.100 0.058 0.000 0.789 752 G HN 0.255 nan 8.290 nan 0.000 0.509 753 I N 1.038 121.606 120.570 -0.002 0.000 2.389 753 I HA 0.326 4.493 4.170 -0.005 0.000 0.288 753 I C -0.989 175.151 176.117 0.039 0.000 0.999 753 I CA -0.736 60.558 61.300 -0.010 0.000 1.129 753 I CB 1.210 39.167 38.000 -0.072 0.000 1.288 753 I HN 0.624 nan 8.210 nan 0.000 0.444 754 H N 6.262 125.304 119.070 -0.046 0.000 2.638 754 H HA 0.426 4.979 4.556 -0.005 0.000 0.303 754 H C -0.458 174.849 175.328 -0.035 0.000 1.034 754 H CA -0.554 55.471 56.048 -0.038 0.000 1.225 754 H CB 0.680 30.422 29.762 -0.033 0.000 1.394 754 H HN 0.393 nan 8.280 nan 0.000 0.477 755 R N 3.843 124.104 120.500 -0.398 0.000 2.351 755 R HA 0.113 4.450 4.340 -0.005 0.000 0.318 755 R C -0.171 175.772 176.300 -0.595 0.000 1.055 755 R CA -0.145 55.732 56.100 -0.372 0.000 0.968 755 R CB 0.099 30.287 30.300 -0.186 0.000 0.974 755 R HN 0.779 nan 8.270 nan 0.000 0.439 756 D N 1.440 121.578 120.400 -0.437 0.000 2.451 756 D HA 0.081 4.718 4.640 -0.005 0.000 0.259 756 D C 0.860 177.072 176.300 -0.147 0.000 1.201 756 D CA -0.628 53.194 54.000 -0.297 0.000 1.028 756 D CB 0.744 41.457 40.800 -0.145 0.000 1.095 756 D HN 0.113 nan 8.370 nan 0.000 0.539 757 R N 0.266 120.721 120.500 -0.074 0.000 2.097 757 R HA -0.174 4.164 4.340 -0.005 0.000 0.236 757 R C 1.365 177.640 176.300 -0.042 0.000 1.135 757 R CA 1.700 57.774 56.100 -0.042 0.000 0.934 757 R CB -1.159 29.130 30.300 -0.018 0.000 0.846 757 R HN 0.634 nan 8.270 nan 0.000 0.431 758 N N -0.098 118.579 118.700 -0.039 0.000 2.627 758 N HA -0.049 4.688 4.740 -0.005 0.000 0.196 758 N C 1.038 176.524 175.510 -0.040 0.000 1.268 758 N CA 0.275 53.305 53.050 -0.033 0.000 0.904 758 N CB 0.227 38.697 38.487 -0.028 0.000 1.016 758 N HN 0.482 nan 8.380 nan 0.000 0.448 759 G N 1.070 109.837 108.800 -0.055 0.000 2.454 759 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.225 759 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.225 759 G C 0.036 174.897 174.900 -0.066 0.000 1.138 759 G CA -0.409 44.659 45.100 -0.054 0.000 0.667 759 G HN 0.390 nan 8.290 nan 0.000 0.512 760 N N 1.294 119.958 118.700 -0.060 0.000 2.036 760 N HA 0.019 4.756 4.740 -0.005 0.000 0.288 760 N C 0.448 175.910 175.510 -0.081 0.000 1.293 760 N CA 0.764 53.778 53.050 -0.060 0.000 0.808 760 N CB 0.169 38.623 38.487 -0.055 0.000 1.040 760 N HN 0.520 nan 8.380 nan 0.000 0.489 761 R N 2.511 122.974 120.500 -0.062 0.000 2.891 761 R HA 0.113 4.451 4.340 -0.005 0.000 0.248 761 R C 0.107 176.372 176.300 -0.058 0.000 1.439 761 R CA -0.286 55.774 56.100 -0.066 0.000 1.288 761 R CB 0.252 30.525 30.300 -0.045 0.000 1.212 761 R HN 0.296 nan 8.270 nan 0.000 0.605 762 R N 1.920 122.384 120.500 -0.060 0.000 2.491 762 R HA 0.077 4.415 4.340 -0.005 0.000 0.283 762 R C -0.387 175.899 176.300 -0.023 0.000 1.072 762 R CA -0.430 55.648 56.100 -0.036 0.000 1.048 762 R CB 0.517 30.817 30.300 -0.000 0.000 0.983 762 R HN 0.126 nan 8.270 nan 0.000 0.450 763 L N 4.163 125.351 121.223 -0.059 0.000 2.281 763 L HA 0.260 4.597 4.340 -0.005 0.000 0.285 763 L C -0.016 176.834 176.870 -0.034 0.000 1.074 763 L CA 0.177 54.985 54.840 -0.054 0.000 0.817 763 L CB 1.310 43.290 42.059 -0.131 0.000 1.168 763 L HN 0.455 nan 8.230 nan 0.000 0.434 764 V N 1.040 120.954 119.914 0.000 0.000 3.206 764 V HA 0.569 4.686 4.120 -0.005 0.000 0.305 764 V C -0.444 175.645 176.094 -0.009 0.000 1.257 764 V CA -1.002 61.288 62.300 -0.018 0.000 1.057 764 V CB 2.106 33.923 31.823 -0.009 0.000 1.075 764 V HN 0.132 nan 8.190 nan 0.000 0.443 765 V N 2.590 122.468 119.914 -0.059 0.000 2.276 765 V HA 0.397 4.514 4.120 -0.005 0.000 0.249 765 V C 0.789 176.884 176.094 0.002 0.000 1.160 765 V CA 0.697 62.976 62.300 -0.035 0.000 1.042 765 V CB -0.631 31.108 31.823 -0.140 0.000 1.224 765 V HN 1.148 nan 8.190 nan 0.000 0.496 766 T N -0.016 114.561 114.554 0.038 0.000 2.948 766 T HA 0.431 4.778 4.350 -0.005 0.000 0.285 766 T C 0.716 175.459 174.700 0.070 0.000 1.019 766 T CA -0.670 61.447 62.100 0.030 0.000 1.013 766 T CB 2.417 71.295 68.868 0.017 0.000 1.117 766 T HN 0.485 nan 8.240 nan 0.000 0.533 767 E N -0.387 119.844 120.200 0.052 0.000 2.447 767 E HA 0.050 4.398 4.350 -0.005 0.000 0.195 767 E C -0.043 176.580 176.600 0.039 0.000 1.028 767 E CA 0.255 56.697 56.400 0.069 0.000 0.876 767 E CB 0.336 30.067 29.700 0.051 0.000 0.885 767 E HN 0.538 nan 8.360 nan 0.000 0.500 768 E N -0.124 120.088 120.200 0.019 0.000 2.423 768 E HA 0.243 4.590 4.350 -0.005 0.000 0.269 768 E C -0.400 176.194 176.600 -0.011 0.000 0.948 768 E CA -0.901 55.496 56.400 -0.005 0.000 0.802 768 E CB 0.807 30.506 29.700 -0.002 0.000 1.339 768 E HN -0.002 nan 8.360 nan 0.000 0.445 769 N N 0.318 119.001 118.700 -0.029 0.000 2.740 769 N HA -0.098 4.639 4.740 -0.005 0.000 0.248 769 N C -2.395 173.087 175.510 -0.047 0.000 1.062 769 N CA 0.456 53.474 53.050 -0.054 0.000 0.704 769 N CB -1.355 37.099 38.487 -0.055 0.000 0.968 769 N HN 0.293 nan 8.380 nan 0.000 0.547 770 P HA 0.040 nan 4.420 nan 0.000 0.269 770 P C 0.646 177.965 177.300 0.033 0.000 1.209 770 P CA -0.143 62.950 63.100 -0.013 0.000 0.776 770 P CB 0.838 32.444 31.700 -0.158 0.000 0.876 771 L N 1.863 123.144 121.223 0.097 0.000 2.416 771 L HA 0.149 4.487 4.340 -0.005 0.000 0.272 771 L C 1.109 178.085 176.870 0.176 0.000 1.161 771 L CA 0.283 55.200 54.840 0.128 0.000 0.845 771 L CB 0.006 42.159 42.059 0.156 0.000 1.119 771 L HN 0.449 nan 8.230 nan 0.000 0.464 772 E N 3.254 123.573 120.200 0.198 0.000 2.176 772 E HA 0.590 4.937 4.350 -0.005 0.000 0.267 772 E C -1.456 175.272 176.600 0.214 0.000 0.893 772 E CA -0.469 56.066 56.400 0.225 0.000 0.761 772 E CB 1.275 31.146 29.700 0.286 0.000 1.133 772 E HN 0.353 nan 8.360 nan 0.000 0.409 773 L N 3.565 124.923 121.223 0.226 0.000 2.381 773 L HA 0.635 4.972 4.340 -0.005 0.000 0.268 773 L C -1.107 175.877 176.870 0.191 0.000 0.997 773 L CA -1.147 53.818 54.840 0.209 0.000 0.818 773 L CB 2.064 44.283 42.059 0.267 0.000 1.310 773 L HN 0.290 nan 8.230 nan 0.000 0.416 774 V N 3.968 123.979 119.914 0.161 0.000 2.483 774 V HA 0.410 4.528 4.120 -0.005 0.000 0.297 774 V C -0.202 175.990 176.094 0.163 0.000 1.027 774 V CA -0.454 61.946 62.300 0.167 0.000 0.855 774 V CB 1.958 33.887 31.823 0.178 0.000 0.995 774 V HN 0.494 nan 8.190 nan 0.000 0.424 775 L N 5.708 127.006 121.223 0.124 0.000 2.265 775 L HA 0.544 4.881 4.340 -0.005 0.000 0.288 775 L C -0.597 176.437 176.870 0.273 0.000 1.058 775 L CA -0.432 54.492 54.840 0.139 0.000 0.809 775 L CB 1.182 43.182 42.059 -0.098 0.000 1.179 775 L HN 0.423 nan 8.230 nan 0.000 0.429 776 L N 4.280 125.713 121.223 0.351 0.000 2.316 776 L HA 0.387 4.725 4.340 -0.005 0.000 0.280 776 L C -0.010 177.018 176.870 0.263 0.000 1.006 776 L CA -0.582 54.452 54.840 0.323 0.000 0.836 776 L CB 1.185 43.441 42.059 0.328 0.000 1.221 776 L HN 0.373 nan 8.230 nan 0.000 0.418 777 K N 3.502 123.946 120.400 0.074 0.000 2.524 777 K HA 0.427 4.744 4.320 -0.005 0.000 0.279 777 K C -0.239 176.267 176.600 -0.157 0.000 0.993 777 K CA 0.912 56.979 56.287 -0.366 0.000 1.030 777 K CB 0.581 32.906 32.500 -0.292 0.000 0.891 777 K HN 0.713 nan 8.250 nan 0.000 0.488 778 A N 0.000 122.621 122.820 -0.331 0.000 2.254 778 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 778 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 778 A CB 0.000 18.648 19.000 -0.587 0.000 0.831 778 A HN 0.000 nan 8.150 nan 0.000 0.486