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 1rre_1_D DATA FIRST_RESID 594 DATA SEQUENCE RVGQVTGLAW TEVGGDLLTI ETAcVPGKGK LTYTGSLGEV XQESIQAALT DATA SEQUENCE VVRARAEKLG INPDFYEKRD IHVHVPEGAT PKDGPAAGIA XCTALVScLT DATA SEQUENCE GNPVRADVAX TGEITLRGQV LPIGGLKEKL LAAHRGGIKT VLIPFENKRD DATA SEQUENCE LEEIPDNVIA DLDIHPVKRI EEVLTLALQN EP 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 594 R HA 0.000 nan 4.340 nan 0.000 0.208 594 R C 0.000 176.298 176.300 -0.004 0.000 0.893 594 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 594 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 595 V N 0.756 120.667 119.914 -0.005 0.000 2.614 595 V HA 0.630 4.749 4.120 -0.000 0.000 0.291 595 V C 1.000 177.093 176.094 -0.002 0.000 1.049 595 V CA 0.530 62.826 62.300 -0.006 0.000 1.038 595 V CB 0.715 32.533 31.823 -0.009 0.000 0.980 595 V HN 0.857 nan 8.190 nan 0.000 0.481 596 G N 2.637 111.437 108.800 -0.001 0.000 2.176 596 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 596 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 596 G C -0.061 174.847 174.900 0.012 0.000 1.024 596 G CA 0.657 45.761 45.100 0.007 0.000 0.755 596 G HN 1.492 nan 8.290 nan 0.000 0.507 597 Q N -0.592 119.212 119.800 0.007 0.000 2.275 597 Q HA 0.637 4.977 4.340 -0.000 0.000 0.266 597 Q C -0.841 175.162 176.000 0.006 0.000 1.002 597 Q CA -0.642 55.166 55.803 0.009 0.000 0.761 597 Q CB 2.318 31.060 28.738 0.006 0.000 1.255 597 Q HN 0.405 nan 8.270 nan 0.000 0.446 598 V N 2.652 122.571 119.914 0.008 0.000 2.735 598 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 598 V C -0.425 175.673 176.094 0.006 0.000 1.061 598 V CA -0.782 61.522 62.300 0.006 0.000 0.913 598 V CB 2.422 34.249 31.823 0.007 0.000 1.005 598 V HN 0.808 nan 8.190 nan 0.000 0.428 599 T N 3.714 118.271 114.554 0.005 0.000 2.723 599 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 599 T C 0.471 175.176 174.700 0.009 0.000 0.925 599 T CA -0.014 62.089 62.100 0.005 0.000 1.030 599 T CB 0.842 69.713 68.868 0.005 0.000 0.905 599 T HN 0.952 nan 8.240 nan 0.000 0.502 600 G N 2.370 111.175 108.800 0.008 0.000 2.462 600 G HA2 0.682 4.642 3.960 -0.000 0.000 0.319 600 G HA3 0.682 4.642 3.960 -0.000 0.000 0.319 600 G C -0.941 173.968 174.900 0.014 0.000 1.171 600 G CA -0.871 44.237 45.100 0.013 0.000 0.920 600 G HN 0.681 nan 8.290 nan 0.000 0.499 601 L N 0.739 121.975 121.223 0.022 0.000 2.343 601 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 601 L C 0.273 177.166 176.870 0.039 0.000 0.996 601 L CA -0.541 54.313 54.840 0.024 0.000 0.831 601 L CB 1.450 43.525 42.059 0.026 0.000 1.232 601 L HN 0.738 nan 8.230 nan 0.000 0.413 602 A N 2.045 124.892 122.820 0.045 0.000 2.529 602 A HA 0.599 4.918 4.320 -0.000 0.000 0.296 602 A C -2.216 175.438 177.584 0.117 0.000 1.205 602 A CA -0.624 51.467 52.037 0.091 0.000 0.671 602 A CB 0.724 19.780 19.000 0.092 0.000 1.301 602 A HN 0.668 nan 8.150 nan 0.000 0.450 603 W N 0.518 121.815 121.300 -0.005 0.000 2.218 603 W HA 0.576 5.236 4.660 -0.000 0.000 0.326 603 W C -0.241 176.274 176.519 -0.005 0.000 1.276 603 W CA 1.267 58.610 57.345 -0.004 0.000 1.210 603 W CB 1.093 30.551 29.460 -0.004 0.000 1.143 603 W HN 0.658 nan 8.180 nan 0.000 0.563 604 T N 4.638 118.555 114.554 -1.062 0.000 2.982 604 T HA 0.009 4.358 4.350 -0.000 0.000 0.321 604 T C 0.469 174.401 174.700 -1.280 0.000 1.229 604 T CA -0.583 60.953 62.100 -0.942 0.000 1.044 604 T CB 1.645 70.264 68.868 -0.414 0.000 1.184 604 T HN 0.554 nan 8.240 nan 0.000 0.477 605 E N 1.934 121.583 120.200 -0.918 0.000 2.097 605 E HA -0.153 4.196 4.350 -0.000 0.000 0.196 605 E C 1.802 178.192 176.600 -0.350 0.000 1.000 605 E CA 2.452 58.503 56.400 -0.581 0.000 0.804 605 E CB -0.372 29.190 29.700 -0.230 0.000 0.740 605 E HN 0.528 nan 8.360 nan 0.000 0.454 606 V N -2.627 117.115 119.914 -0.287 0.000 2.227 606 V HA 0.159 4.279 4.120 -0.000 0.000 0.238 606 V C 1.885 177.856 176.094 -0.205 0.000 1.039 606 V CA 1.508 63.697 62.300 -0.184 0.000 0.990 606 V CB -1.099 30.645 31.823 -0.132 0.000 0.635 606 V HN 0.391 nan 8.190 nan 0.000 0.453 607 G N -1.582 107.077 108.800 -0.235 0.000 3.771 607 G HA2 0.153 4.113 3.960 -0.000 0.000 0.221 607 G HA3 0.153 4.113 3.960 -0.000 0.000 0.221 607 G C 0.615 175.436 174.900 -0.132 0.000 0.897 607 G CA 0.350 45.330 45.100 -0.200 0.000 1.034 607 G HN 0.844 nan 8.290 nan 0.000 0.720 608 G N 0.478 109.200 108.800 -0.131 0.000 2.547 608 G HA2 0.344 4.304 3.960 -0.000 0.000 0.214 608 G HA3 0.344 4.304 3.960 -0.000 0.000 0.214 608 G C 0.675 175.537 174.900 -0.063 0.000 1.254 608 G CA 1.868 46.920 45.100 -0.080 0.000 0.817 608 G HN 0.607 nan 8.290 nan 0.000 0.551 609 D N -2.997 117.359 120.400 -0.072 0.000 3.559 609 D HA -0.106 4.534 4.640 -0.000 0.000 0.134 609 D C 0.092 176.376 176.300 -0.027 0.000 0.596 609 D CA -0.155 53.815 54.000 -0.051 0.000 0.766 609 D CB -1.093 39.695 40.800 -0.021 0.000 1.384 609 D HN 0.247 nan 8.370 nan 0.000 0.358 610 L N 1.808 123.015 121.223 -0.027 0.000 2.418 610 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 610 L C -0.445 176.411 176.870 -0.024 0.000 1.135 610 L CA 0.692 55.521 54.840 -0.017 0.000 0.870 610 L CB 0.420 42.469 42.059 -0.016 0.000 1.154 610 L HN 0.085 nan 8.230 nan 0.000 0.462 611 L N 3.770 124.984 121.223 -0.015 0.000 2.385 611 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 611 L C -0.198 176.664 176.870 -0.014 0.000 0.990 611 L CA -0.518 54.310 54.840 -0.020 0.000 0.821 611 L CB 2.151 44.202 42.059 -0.013 0.000 1.279 611 L HN 0.406 nan 8.230 nan 0.000 0.412 612 T N 4.520 119.062 114.554 -0.019 0.000 2.910 612 T HA 0.478 4.828 4.350 -0.000 0.000 0.323 612 T C 0.014 174.707 174.700 -0.011 0.000 1.091 612 T CA -0.145 61.948 62.100 -0.011 0.000 0.960 612 T CB -0.200 68.662 68.868 -0.010 0.000 1.024 612 T HN 0.232 nan 8.240 nan 0.000 0.509 613 I N 3.968 124.538 120.570 -0.001 0.000 2.325 613 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 613 I C 0.575 176.705 176.117 0.022 0.000 1.019 613 I CA -0.408 60.896 61.300 0.006 0.000 1.302 613 I CB 0.938 38.944 38.000 0.010 0.000 1.401 613 I HN 0.485 nan 8.210 nan 0.000 0.485 614 E N 4.680 124.904 120.200 0.040 0.000 2.207 614 E HA 0.623 4.972 4.350 -0.000 0.000 0.270 614 E C -0.787 175.855 176.600 0.070 0.000 0.927 614 E CA -0.835 55.596 56.400 0.051 0.000 0.799 614 E CB 2.178 31.916 29.700 0.063 0.000 1.172 614 E HN 0.592 nan 8.360 nan 0.000 0.404 615 T N -1.757 112.829 114.554 0.053 0.000 2.916 615 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 615 T C -0.853 173.877 174.700 0.050 0.000 1.119 615 T CA -0.981 61.165 62.100 0.076 0.000 1.008 615 T CB 1.748 70.663 68.868 0.079 0.000 1.129 615 T HN 0.527 nan 8.240 nan 0.000 0.480 616 A N 0.747 123.611 122.820 0.073 0.000 2.454 616 A HA 0.793 5.113 4.320 -0.000 0.000 0.302 616 A C -0.005 177.634 177.584 0.093 0.000 1.079 616 A CA -0.882 51.190 52.037 0.058 0.000 0.731 616 A CB 0.971 19.987 19.000 0.027 0.000 1.299 616 A HN 1.873 nan 8.150 nan 0.000 0.413 617 c N 1.291 119.933 118.600 0.069 0.000 3.418 617 c HA 0.612 5.182 4.570 -0.000 0.000 0.238 617 c C 0.077 174.204 174.090 0.062 0.000 1.205 617 c CA -0.589 55.789 56.329 0.083 0.000 1.376 617 c CB -1.350 41.203 42.510 0.072 0.000 1.826 617 c HN 1.205 nan 8.230 nan 0.000 0.513 618 V N -1.476 118.475 119.914 0.061 0.000 3.083 618 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 618 V C -2.407 173.715 176.094 0.046 0.000 1.077 618 V CA -1.889 60.437 62.300 0.045 0.000 1.073 618 V CB 0.151 31.997 31.823 0.039 0.000 1.081 618 V HN 0.444 nan 8.190 nan 0.000 0.474 619 P HA 0.401 nan 4.420 nan 0.000 0.261 619 P C 0.300 177.617 177.300 0.029 0.000 1.183 619 P CA 1.042 64.160 63.100 0.030 0.000 0.761 619 P CB 0.485 32.197 31.700 0.020 0.000 0.785 620 G N 2.587 111.405 108.800 0.030 0.000 2.696 620 G HA2 0.256 4.216 3.960 -0.000 0.000 0.151 620 G HA3 0.256 4.216 3.960 -0.000 0.000 0.151 620 G C -0.565 174.346 174.900 0.018 0.000 1.197 620 G CA -0.506 44.607 45.100 0.022 0.000 1.053 620 G HN 0.271 nan 8.290 nan 0.000 0.546 621 K N 0.173 120.582 120.400 0.015 0.000 2.501 621 K HA 0.389 4.709 4.320 -0.000 0.000 0.204 621 K C 0.937 177.543 176.600 0.011 0.000 1.067 621 K CA 0.426 56.719 56.287 0.009 0.000 1.060 621 K CB 2.076 34.578 32.500 0.003 0.000 0.873 621 K HN 1.632 nan 8.250 nan 0.000 0.540 622 G N 1.959 110.772 108.800 0.020 0.000 2.184 622 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 622 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 622 G C 0.070 174.978 174.900 0.013 0.000 0.995 622 G CA -0.219 44.896 45.100 0.025 0.000 0.651 622 G HN 0.179 nan 8.290 nan 0.000 0.511 623 K N 0.589 120.988 120.400 -0.003 0.000 2.414 623 K HA 0.593 4.913 4.320 -0.000 0.000 0.272 623 K C 0.209 176.775 176.600 -0.058 0.000 0.993 623 K CA 0.126 56.390 56.287 -0.039 0.000 0.964 623 K CB 0.122 32.592 32.500 -0.050 0.000 0.925 623 K HN 0.308 nan 8.250 nan 0.000 0.487 624 L N 3.055 124.191 121.223 -0.145 0.000 2.406 624 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 624 L C -0.606 175.939 176.870 -0.541 0.000 0.980 624 L CA -0.809 53.875 54.840 -0.260 0.000 0.831 624 L CB 2.053 43.989 42.059 -0.204 0.000 1.253 624 L HN 0.789 nan 8.230 nan 0.000 0.406 625 T N 0.247 114.464 114.554 -0.561 0.000 2.879 625 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 625 T C -1.156 173.273 174.700 -0.451 0.000 0.993 625 T CA -0.416 61.312 62.100 -0.620 0.000 0.975 625 T CB 0.816 69.343 68.868 -0.568 0.000 0.981 625 T HN 0.344 nan 8.240 nan 0.000 0.439 626 Y N 2.997 123.267 120.300 -0.051 0.000 2.328 626 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 626 Y C 0.970 176.918 175.900 0.080 0.000 0.958 626 Y CA -1.105 57.026 58.100 0.051 0.000 1.167 626 Y CB 2.155 40.643 38.460 0.048 0.000 1.151 626 Y HN 0.930 nan 8.280 nan 0.000 0.470 627 T N -1.476 113.279 114.554 0.336 0.000 2.838 627 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 627 T C 0.394 175.215 174.700 0.201 0.000 1.113 627 T CA -0.641 61.651 62.100 0.320 0.000 1.008 627 T CB 1.752 70.914 68.868 0.491 0.000 1.259 627 T HN 1.109 nan 8.240 nan 0.000 0.520 628 G N 0.022 108.888 108.800 0.109 0.000 2.181 628 G HA2 0.072 4.032 3.960 -0.000 0.000 0.152 628 G HA3 0.072 4.032 3.960 -0.000 0.000 0.152 628 G C 0.275 175.175 174.900 0.000 0.000 1.026 628 G CA 0.057 45.104 45.100 -0.088 0.000 0.699 628 G HN 1.756 nan 8.290 nan 0.000 0.497 629 S N -1.378 114.356 115.700 0.058 0.000 3.631 629 S HA -0.200 4.270 4.470 -0.000 0.000 0.366 629 S C 0.752 175.395 174.600 0.072 0.000 0.993 629 S CA 1.193 59.431 58.200 0.062 0.000 1.167 629 S CB -1.390 61.839 63.200 0.049 0.000 0.909 629 S HN 1.102 nan 8.310 nan 0.000 0.478 630 L N 1.090 122.361 121.223 0.080 0.000 2.331 630 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 630 L C 1.288 178.209 176.870 0.085 0.000 1.106 630 L CA -0.345 54.545 54.840 0.084 0.000 0.824 630 L CB 0.404 42.513 42.059 0.082 0.000 1.142 630 L HN 0.369 nan 8.230 nan 0.000 0.443 631 G N 1.436 110.289 108.800 0.088 0.000 2.562 631 G HA2 0.176 4.136 3.960 -0.000 0.000 0.275 631 G HA3 0.176 4.136 3.960 -0.000 0.000 0.275 631 G C 0.520 175.443 174.900 0.039 0.000 1.196 631 G CA -0.406 44.732 45.100 0.064 0.000 0.908 631 G HN 0.839 nan 8.290 nan 0.000 0.524 632 E N -0.902 119.312 120.200 0.024 0.000 2.118 632 E HA -0.120 4.229 4.350 -0.000 0.000 0.195 632 E C 1.420 178.019 176.600 -0.002 0.000 0.992 632 E CA 0.543 56.953 56.400 0.016 0.000 0.804 632 E CB -0.116 29.589 29.700 0.008 0.000 0.741 632 E HN 0.190 nan 8.360 nan 0.000 0.458 636 E N 1.516 121.673 120.200 -0.071 0.000 2.150 636 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 636 E C 1.915 178.470 176.600 -0.075 0.000 0.985 636 E CA 1.592 57.958 56.400 -0.057 0.000 0.814 636 E CB 0.088 29.772 29.700 -0.027 0.000 0.752 636 E HN 0.321 nan 8.360 nan 0.000 0.466 637 S N 0.985 116.638 115.700 -0.078 0.000 2.382 637 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 637 S C 2.059 176.599 174.600 -0.100 0.000 1.027 637 S CA 0.697 58.857 58.200 -0.066 0.000 0.991 637 S CB -0.482 62.691 63.200 -0.045 0.000 0.823 637 S HN 0.167 nan 8.310 nan 0.000 0.469 638 I N 1.933 122.389 120.570 -0.190 0.000 2.226 638 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 638 I C 3.029 179.029 176.117 -0.196 0.000 1.100 638 I CA 1.581 62.720 61.300 -0.270 0.000 1.374 638 I CB -0.511 37.129 38.000 -0.601 0.000 1.057 638 I HN 0.370 nan 8.210 nan 0.000 0.413 639 Q N 0.617 120.310 119.800 -0.179 0.000 2.084 639 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 639 Q C 2.500 178.492 176.000 -0.014 0.000 0.978 639 Q CA 1.697 57.473 55.803 -0.045 0.000 0.844 639 Q CB -0.308 28.426 28.738 -0.007 0.000 0.898 639 Q HN 0.603 nan 8.270 nan 0.000 0.426 640 A N 1.319 124.122 122.820 -0.028 0.000 1.858 640 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 640 A C 2.358 179.945 177.584 0.005 0.000 1.190 640 A CA 1.645 53.676 52.037 -0.010 0.000 0.617 640 A CB -0.962 18.029 19.000 -0.015 0.000 0.827 640 A HN 0.401 nan 8.150 nan 0.000 0.443 641 A N -0.561 122.257 122.820 -0.003 0.000 1.917 641 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 641 A C 2.153 179.766 177.584 0.049 0.000 1.182 641 A CA 1.925 53.971 52.037 0.015 0.000 0.633 641 A CB -0.649 18.351 19.000 0.000 0.000 0.819 641 A HN 0.748 nan 8.150 nan 0.000 0.448 642 L N -0.380 120.880 121.223 0.062 0.000 2.027 642 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 642 L C 2.415 179.371 176.870 0.142 0.000 1.074 642 L CA 2.835 57.754 54.840 0.132 0.000 0.745 642 L CB -1.182 40.965 42.059 0.148 0.000 0.898 642 L HN 0.348 nan 8.230 nan 0.000 0.433 643 T N -0.970 113.630 114.554 0.077 0.000 2.833 643 T HA -0.146 4.203 4.350 -0.000 0.000 0.269 643 T C 2.009 176.750 174.700 0.069 0.000 1.054 643 T CA 1.452 63.584 62.100 0.053 0.000 1.135 643 T CB -0.354 68.522 68.868 0.014 0.000 0.869 643 T HN 0.211 nan 8.240 nan 0.000 0.466 644 V N 1.307 121.258 119.914 0.062 0.000 2.287 644 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 644 V C 2.659 178.803 176.094 0.084 0.000 1.053 644 V CA 1.496 63.831 62.300 0.057 0.000 1.027 644 V CB -0.800 31.047 31.823 0.039 0.000 0.646 644 V HN 0.330 nan 8.190 nan 0.000 0.447 645 V N -0.198 119.782 119.914 0.110 0.000 2.332 645 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 645 V C 2.579 178.817 176.094 0.240 0.000 1.055 645 V CA 2.163 64.540 62.300 0.129 0.000 1.038 645 V CB -0.845 31.038 31.823 0.100 0.000 0.651 645 V HN 0.468 nan 8.190 nan 0.000 0.450 646 R N 0.128 120.831 120.500 0.337 0.000 2.081 646 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 646 R C 2.456 178.904 176.300 0.247 0.000 1.131 646 R CA 1.494 57.836 56.100 0.403 0.000 0.960 646 R CB -0.650 29.772 30.300 0.203 0.000 0.856 646 R HN 0.536 nan 8.270 nan 0.000 0.436 647 A N 1.093 123.997 122.820 0.139 0.000 1.978 647 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 647 A C 1.727 179.367 177.584 0.093 0.000 1.170 647 A CA 1.322 53.414 52.037 0.091 0.000 0.636 647 A CB -0.169 18.864 19.000 0.055 0.000 0.810 647 A HN 0.248 nan 8.150 nan 0.000 0.448 648 R N -1.111 119.450 120.500 0.101 0.000 2.509 648 R HA 0.411 4.751 4.340 -0.000 0.000 0.300 648 R C 1.845 178.193 176.300 0.081 0.000 0.985 648 R CA 0.451 56.595 56.100 0.073 0.000 1.092 648 R CB 0.043 30.372 30.300 0.049 0.000 1.237 648 R HN 0.406 nan 8.270 nan 0.000 0.546 649 A N 1.631 124.532 122.820 0.136 0.000 1.873 649 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 649 A C 1.677 179.302 177.584 0.069 0.000 1.193 649 A CA 1.564 53.678 52.037 0.130 0.000 0.629 649 A CB -0.178 18.993 19.000 0.285 0.000 0.826 649 A HN 0.124 nan 8.150 nan 0.000 0.447 650 E N 0.263 120.508 120.200 0.076 0.000 2.049 650 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 650 E C 1.940 178.556 176.600 0.027 0.000 1.007 650 E CA 1.773 58.201 56.400 0.047 0.000 0.809 650 E CB -0.443 29.285 29.700 0.048 0.000 0.749 650 E HN 0.738 nan 8.360 nan 0.000 0.450 651 K N 0.189 120.605 120.400 0.028 0.000 2.103 651 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 651 K C 2.062 178.665 176.600 0.005 0.000 1.048 651 K CA 0.924 57.220 56.287 0.015 0.000 0.930 651 K CB -0.203 32.306 32.500 0.016 0.000 0.716 651 K HN 0.106 nan 8.250 nan 0.000 0.444 652 L N -0.130 121.094 121.223 0.002 0.000 2.599 652 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 652 L C 1.159 178.013 176.870 -0.026 0.000 1.141 652 L CA 0.348 55.179 54.840 -0.016 0.000 0.877 652 L CB -0.132 41.910 42.059 -0.028 0.000 1.009 652 L HN 0.497 nan 8.230 nan 0.000 0.447 653 G N 0.544 109.335 108.800 -0.016 0.000 2.176 653 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 653 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 653 G C 0.294 175.177 174.900 -0.028 0.000 0.979 653 G CA -0.184 44.905 45.100 -0.019 0.000 0.641 653 G HN 0.295 nan 8.290 nan 0.000 0.530 654 I N 1.261 121.806 120.570 -0.040 0.000 2.441 654 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 654 I C 0.920 177.042 176.117 0.009 0.000 1.049 654 I CA -0.378 60.882 61.300 -0.067 0.000 1.381 654 I CB 0.934 38.829 38.000 -0.175 0.000 1.409 654 I HN 0.240 nan 8.210 nan 0.000 0.523 655 N N 8.436 127.147 118.700 0.018 0.000 2.434 655 N HA 0.043 4.783 4.740 -0.000 0.000 0.268 655 N C -1.451 174.117 175.510 0.096 0.000 1.256 655 N CA -1.161 51.912 53.050 0.039 0.000 0.914 655 N CB 0.903 39.401 38.487 0.018 0.000 1.088 655 N HN 0.390 nan 8.380 nan 0.000 0.478 656 P HA -0.153 nan 4.420 nan 0.000 0.222 656 P C 0.433 177.272 177.300 -0.768 0.000 1.147 656 P CA 0.967 64.007 63.100 -0.100 0.000 0.790 656 P CB 0.054 31.772 31.700 0.029 0.000 0.780 657 D N 0.552 120.681 120.400 -0.452 0.000 2.392 657 D HA -0.201 4.439 4.640 -0.000 0.000 0.228 657 D C 1.646 177.643 176.300 -0.504 0.000 1.003 657 D CA 0.338 54.039 54.000 -0.498 0.000 0.917 657 D CB -1.490 39.197 40.800 -0.189 0.000 0.890 657 D HN 0.282 nan 8.370 nan 0.000 0.532 658 F N 0.855 120.525 119.950 -0.465 0.000 2.250 658 F HA -0.165 4.362 4.527 0.000 0.000 0.301 658 F C 1.653 177.382 175.800 -0.119 0.000 1.077 658 F CA 0.487 58.356 58.000 -0.219 0.000 1.348 658 F CB -1.286 37.643 39.000 -0.118 0.000 1.040 658 F HN 0.025 nan 8.300 nan 0.000 0.509 659 Y N 1.510 121.327 120.300 -0.805 0.000 2.352 659 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 659 Y C 1.758 177.525 175.900 -0.222 0.000 1.136 659 Y CA 0.817 58.562 58.100 -0.592 0.000 1.227 659 Y CB -1.346 36.754 38.460 -0.600 0.000 0.991 659 Y HN 0.376 nan 8.280 nan 0.000 0.545 660 E N -0.256 119.921 120.200 -0.038 0.000 2.511 660 E HA 0.132 4.482 4.350 -0.000 0.000 0.209 660 E C 1.104 177.697 176.600 -0.012 0.000 0.986 660 E CA 0.028 56.431 56.400 0.005 0.000 0.974 660 E CB 0.171 29.888 29.700 0.029 0.000 1.030 660 E HN 0.149 nan 8.360 nan 0.000 0.490 661 K N 0.733 121.116 120.400 -0.028 0.000 2.354 661 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 661 K C 0.162 176.783 176.600 0.035 0.000 1.038 661 K CA 0.171 56.457 56.287 -0.001 0.000 1.052 661 K CB 0.654 33.146 32.500 -0.013 0.000 0.861 661 K HN -0.071 nan 8.250 nan 0.000 0.535 662 R N 0.269 120.809 120.500 0.067 0.000 2.807 662 R HA 0.302 4.642 4.340 -0.000 0.000 0.276 662 R C -1.199 175.156 176.300 0.091 0.000 0.979 662 R CA -0.854 55.303 56.100 0.096 0.000 0.928 662 R CB 1.525 31.920 30.300 0.159 0.000 1.191 662 R HN -0.099 nan 8.270 nan 0.000 0.471 663 D N 1.921 122.368 120.400 0.079 0.000 2.280 663 D HA 0.381 5.021 4.640 -0.000 0.000 0.236 663 D C -0.332 176.030 176.300 0.103 0.000 1.082 663 D CA -0.176 53.865 54.000 0.070 0.000 0.834 663 D CB 1.208 42.036 40.800 0.046 0.000 1.100 663 D HN 0.267 nan 8.370 nan 0.000 0.486 664 I N 2.006 122.645 120.570 0.116 0.000 2.378 664 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 664 I C -0.230 175.994 176.117 0.178 0.000 0.992 664 I CA -0.664 60.736 61.300 0.167 0.000 1.154 664 I CB 1.452 39.582 38.000 0.217 0.000 1.315 664 I HN 0.270 nan 8.210 nan 0.000 0.448 665 H N 5.555 124.687 119.070 0.103 0.000 2.727 665 H HA 0.551 5.107 4.556 -0.000 0.000 0.330 665 H C -1.540 173.886 175.328 0.163 0.000 0.986 665 H CA -0.766 55.347 56.048 0.109 0.000 1.251 665 H CB 1.542 31.340 29.762 0.060 0.000 1.493 665 H HN 0.308 nan 8.280 nan 0.000 0.515 666 V N 5.242 125.476 119.914 0.533 0.000 2.347 666 V HA 0.162 4.282 4.120 -0.000 0.000 0.280 666 V C -0.432 175.941 176.094 0.465 0.000 1.021 666 V CA -0.516 62.019 62.300 0.392 0.000 0.847 666 V CB 0.847 32.856 31.823 0.311 0.000 0.990 666 V HN 0.750 nan 8.190 nan 0.000 0.444 667 H N 3.503 122.679 119.070 0.177 0.000 2.600 667 H HA 0.732 5.288 4.556 -0.000 0.000 0.357 667 H C -1.223 174.144 175.328 0.065 0.000 1.106 667 H CA -0.571 55.548 56.048 0.118 0.000 1.193 667 H CB 2.101 31.836 29.762 -0.046 0.000 1.594 667 H HN 0.374 nan 8.280 nan 0.000 0.526 668 V N 7.703 127.347 119.914 -0.450 0.000 2.340 668 V HA 0.312 4.431 4.120 -0.000 0.000 0.277 668 V C -2.338 173.505 176.094 -0.418 0.000 1.017 668 V CA -1.604 60.518 62.300 -0.295 0.000 0.820 668 V CB 0.747 32.495 31.823 -0.125 0.000 1.028 668 V HN 0.743 nan 8.190 nan 0.000 0.436 669 P HA 0.237 nan 4.420 nan 0.000 0.273 669 P C -0.083 177.164 177.300 -0.089 0.000 1.250 669 P CA -0.318 62.695 63.100 -0.145 0.000 0.793 669 P CB 0.843 32.544 31.700 0.003 0.000 1.011 670 E N -0.465 119.702 120.200 -0.054 0.000 2.373 670 E HA 0.190 4.540 4.350 -0.000 0.000 0.267 670 E C 1.675 178.260 176.600 -0.025 0.000 1.032 670 E CA -0.023 56.363 56.400 -0.024 0.000 0.889 670 E CB 0.099 29.789 29.700 -0.016 0.000 0.984 670 E HN 0.527 nan 8.360 nan 0.000 0.425 671 G N 2.332 111.150 108.800 0.030 0.000 2.442 671 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 671 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 671 G C 1.304 176.229 174.900 0.041 0.000 1.141 671 G CA 0.887 46.026 45.100 0.066 0.000 0.763 671 G HN 0.566 nan 8.290 nan 0.000 0.554 672 A N -0.311 122.525 122.820 0.026 0.000 2.072 672 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 672 A C 1.403 178.989 177.584 0.004 0.000 1.156 672 A CA 0.919 52.968 52.037 0.020 0.000 0.701 672 A CB -0.149 18.860 19.000 0.015 0.000 0.816 672 A HN 0.210 nan 8.150 nan 0.000 0.458 673 T N 3.213 117.758 114.554 -0.015 0.000 2.737 673 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 673 T C -2.674 172.010 174.700 -0.026 0.000 0.922 673 T CA -0.859 61.218 62.100 -0.038 0.000 1.079 673 T CB 0.843 69.671 68.868 -0.067 0.000 0.892 673 T HN 0.090 nan 8.240 nan 0.000 0.514 674 P HA 0.129 nan 4.420 nan 0.000 0.265 674 P C -0.423 176.897 177.300 0.034 0.000 1.193 674 P CA -0.001 63.127 63.100 0.048 0.000 0.765 674 P CB 0.420 32.175 31.700 0.092 0.000 0.823 675 K N 2.195 122.678 120.400 0.138 0.000 2.464 675 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 675 K C -1.065 175.723 176.600 0.313 0.000 0.933 675 K CA -0.743 55.660 56.287 0.193 0.000 0.801 675 K CB 2.668 35.217 32.500 0.080 0.000 1.271 675 K HN 0.339 nan 8.250 nan 0.000 0.430 676 D N -0.559 120.117 120.400 0.459 0.000 2.779 676 D HA 0.569 5.209 4.640 -0.000 0.000 0.331 676 D C -0.850 175.545 176.300 0.158 0.000 1.331 676 D CA 0.858 54.996 54.000 0.230 0.000 0.866 676 D CB 1.970 42.823 40.800 0.088 0.000 1.409 676 D HN 0.702 nan 8.370 nan 0.000 0.486 677 G N 0.158 108.961 108.800 0.005 0.000 2.707 677 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 677 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 677 G C -2.300 172.605 174.900 0.008 0.000 1.315 677 G CA -0.160 44.926 45.100 -0.023 0.000 0.832 677 G HN 0.447 nan 8.290 nan 0.000 0.573 678 P HA 0.321 nan 4.420 nan 0.000 0.261 678 P C 1.278 178.586 177.300 0.013 0.000 1.268 678 P CA 1.099 64.198 63.100 -0.002 0.000 0.833 678 P CB 0.553 32.246 31.700 -0.011 0.000 1.231 679 A N 0.421 123.260 122.820 0.032 0.000 2.206 679 A HA 0.306 4.626 4.320 -0.000 0.000 0.211 679 A C 2.009 179.614 177.584 0.034 0.000 1.158 679 A CA 0.986 53.046 52.037 0.038 0.000 0.761 679 A CB -0.740 18.295 19.000 0.058 0.000 0.801 679 A HN 0.218 nan 8.150 nan 0.000 0.473 680 A N -0.861 121.977 122.820 0.029 0.000 2.275 680 A HA 0.423 4.742 4.320 -0.000 0.000 0.212 680 A C 2.013 179.602 177.584 0.008 0.000 1.201 680 A CA 0.887 52.935 52.037 0.020 0.000 0.843 680 A CB -0.742 18.270 19.000 0.019 0.000 0.873 680 A HN 0.559 nan 8.150 nan 0.000 0.492 681 G N 1.821 110.624 108.800 0.005 0.000 2.513 681 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 681 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 681 G C 1.493 176.395 174.900 0.004 0.000 1.160 681 G CA 1.540 46.639 45.100 -0.002 0.000 0.767 681 G HN 0.853 nan 8.290 nan 0.000 0.571 682 I N -0.497 120.080 120.570 0.011 0.000 2.439 682 I HA 0.343 4.513 4.170 -0.000 0.000 0.251 682 I C 1.940 178.063 176.117 0.010 0.000 1.139 682 I CA 0.432 61.740 61.300 0.013 0.000 1.438 682 I CB -0.550 37.461 38.000 0.018 0.000 1.085 682 I HN 0.196 nan 8.210 nan 0.000 0.427 686 T N 1.298 115.853 114.554 0.003 0.000 2.708 686 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 686 T C 1.958 176.656 174.700 -0.003 0.000 1.037 686 T CA 2.076 64.175 62.100 -0.003 0.000 1.146 686 T CB -0.495 68.372 68.868 -0.001 0.000 0.865 686 T HN 0.741 nan 8.240 nan 0.000 0.435 687 A N 1.092 123.916 122.820 0.005 0.000 1.940 687 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 687 A C 2.290 179.879 177.584 0.009 0.000 1.176 687 A CA 1.285 53.328 52.037 0.011 0.000 0.631 687 A CB -0.800 18.214 19.000 0.023 0.000 0.814 687 A HN 0.478 nan 8.150 nan 0.000 0.446 688 L N -1.103 120.127 121.223 0.011 0.000 2.044 688 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 688 L C 2.590 179.430 176.870 -0.050 0.000 1.075 688 L CA 1.195 56.037 54.840 0.003 0.000 0.747 688 L CB -0.636 41.440 42.059 0.027 0.000 0.903 688 L HN 0.338 nan 8.230 nan 0.000 0.435 689 V N -1.069 118.815 119.914 -0.050 0.000 2.287 689 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 689 V C 2.725 178.778 176.094 -0.068 0.000 1.053 689 V CA 2.431 64.686 62.300 -0.077 0.000 1.027 689 V CB 0.006 31.799 31.823 -0.051 0.000 0.646 689 V HN 0.558 nan 8.190 nan 0.000 0.447 690 S N -1.190 114.485 115.700 -0.041 0.000 2.368 690 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 690 S C 2.124 176.703 174.600 -0.036 0.000 1.044 690 S CA 2.419 60.600 58.200 -0.032 0.000 1.062 690 S CB -1.145 62.044 63.200 -0.018 0.000 0.931 690 S HN 0.854 nan 8.310 nan 0.000 0.440 691 c N 0.925 119.506 118.600 -0.031 0.000 2.413 691 c HA 0.035 4.605 4.570 -0.000 0.000 0.276 691 c C 2.492 176.554 174.090 -0.047 0.000 1.236 691 c CA 1.115 57.429 56.329 -0.024 0.000 1.735 691 c CB -1.658 40.850 42.510 -0.002 0.000 2.031 691 c HN 0.711 nan 8.230 nan 0.000 0.474 692 L N 0.512 121.680 121.223 -0.092 0.000 2.395 692 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 692 L C 2.469 179.270 176.870 -0.114 0.000 1.130 692 L CA 1.739 56.494 54.840 -0.142 0.000 0.826 692 L CB -0.448 41.422 42.059 -0.313 0.000 0.941 692 L HN 0.580 nan 8.230 nan 0.000 0.451 693 T N -5.235 109.267 114.554 -0.086 0.000 3.001 693 T HA 0.244 4.594 4.350 -0.000 0.000 0.251 693 T C 1.511 176.186 174.700 -0.041 0.000 1.040 693 T CA 0.427 62.489 62.100 -0.063 0.000 0.985 693 T CB 0.698 69.531 68.868 -0.059 0.000 1.011 693 T HN 0.309 nan 8.240 nan 0.000 0.509 694 G N 2.062 110.840 108.800 -0.036 0.000 2.168 694 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 694 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 694 G C -0.034 174.854 174.900 -0.021 0.000 0.997 694 G CA 0.076 45.162 45.100 -0.024 0.000 0.708 694 G HN 0.723 nan 8.290 nan 0.000 0.520 695 N N 1.292 119.977 118.700 -0.025 0.000 2.406 695 N HA 0.437 5.177 4.740 -0.000 0.000 0.251 695 N C -2.385 173.115 175.510 -0.018 0.000 1.069 695 N CA -1.843 51.195 53.050 -0.021 0.000 0.947 695 N CB 1.074 39.546 38.487 -0.025 0.000 1.111 695 N HN 0.088 nan 8.380 nan 0.000 0.497 696 P HA -0.017 nan 4.420 nan 0.000 0.265 696 P C -0.389 176.904 177.300 -0.012 0.000 1.193 696 P CA -0.170 62.923 63.100 -0.012 0.000 0.765 696 P CB 0.611 32.305 31.700 -0.010 0.000 0.823 697 V N 5.042 124.950 119.914 -0.010 0.000 2.583 697 V HA 0.147 4.266 4.120 -0.000 0.000 0.287 697 V C 1.081 177.170 176.094 -0.008 0.000 1.051 697 V CA -0.273 62.022 62.300 -0.009 0.000 1.010 697 V CB 0.242 32.062 31.823 -0.006 0.000 0.988 697 V HN 0.450 nan 8.190 nan 0.000 0.478 698 R N 3.226 123.720 120.500 -0.010 0.000 2.458 698 R HA 0.189 4.529 4.340 -0.000 0.000 0.303 698 R C 1.229 177.526 176.300 -0.004 0.000 1.013 698 R CA 0.596 56.691 56.100 -0.008 0.000 1.026 698 R CB 0.375 30.668 30.300 -0.012 0.000 0.948 698 R HN 0.906 nan 8.270 nan 0.000 0.417 699 A N 3.104 125.923 122.820 -0.002 0.000 2.067 699 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 699 A C 1.012 178.597 177.584 0.002 0.000 1.156 699 A CA 1.177 53.213 52.037 -0.000 0.000 0.683 699 A CB -0.123 18.876 19.000 -0.001 0.000 0.808 699 A HN 0.835 nan 8.150 nan 0.000 0.455 700 D N -0.690 119.712 120.400 0.004 0.000 2.349 700 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 700 D C 0.117 176.426 176.300 0.015 0.000 1.029 700 D CA 0.157 54.163 54.000 0.009 0.000 0.879 700 D CB -0.372 40.435 40.800 0.012 0.000 0.906 700 D HN 0.131 nan 8.370 nan 0.000 0.528 701 V N 0.449 120.369 119.914 0.010 0.000 2.459 701 V HA 0.730 4.850 4.120 -0.000 0.000 0.295 701 V C 0.359 176.462 176.094 0.015 0.000 1.029 701 V CA -0.893 61.415 62.300 0.013 0.000 0.874 701 V CB 1.222 33.044 31.823 -0.001 0.000 0.985 701 V HN 0.356 nan 8.190 nan 0.000 0.438 705 G N 2.932 111.751 108.800 0.033 0.000 2.270 705 G HA2 0.396 4.356 3.960 -0.000 0.000 0.295 705 G HA3 0.396 4.356 3.960 -0.000 0.000 0.295 705 G C -1.345 173.571 174.900 0.026 0.000 1.732 705 G CA -0.494 44.626 45.100 0.033 0.000 0.909 705 G HN 0.834 nan 8.290 nan 0.000 0.730 706 E N 2.108 122.322 120.200 0.024 0.000 2.313 706 E HA 0.556 4.905 4.350 -0.000 0.000 0.276 706 E C -0.308 176.301 176.600 0.015 0.000 1.031 706 E CA -0.672 55.737 56.400 0.015 0.000 0.857 706 E CB 1.281 30.987 29.700 0.011 0.000 1.040 706 E HN 0.492 nan 8.360 nan 0.000 0.408 707 I N 3.304 123.880 120.570 0.009 0.000 2.607 707 I HA 0.341 4.511 4.170 -0.000 0.000 0.305 707 I C -0.221 175.899 176.117 0.005 0.000 0.995 707 I CA -0.356 60.950 61.300 0.009 0.000 1.148 707 I CB 1.681 39.685 38.000 0.008 0.000 1.323 707 I HN 0.745 nan 8.210 nan 0.000 0.461 708 T N 3.570 118.128 114.554 0.007 0.000 2.942 708 T HA 0.396 4.746 4.350 -0.000 0.000 0.289 708 T C 1.132 175.835 174.700 0.006 0.000 1.044 708 T CA -0.868 61.234 62.100 0.004 0.000 1.023 708 T CB 1.471 70.341 68.868 0.004 0.000 1.123 708 T HN 0.542 nan 8.240 nan 0.000 0.512 709 L N 0.047 121.273 121.223 0.004 0.000 2.127 709 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 709 L C 2.901 179.776 176.870 0.008 0.000 1.089 709 L CA 1.205 56.049 54.840 0.006 0.000 0.757 709 L CB -0.469 41.592 42.059 0.002 0.000 0.899 709 L HN 0.670 nan 8.230 nan 0.000 0.434 710 R N 0.095 120.598 120.500 0.005 0.000 2.323 710 R HA 0.000 4.340 4.340 -0.000 0.000 0.198 710 R C 1.310 177.614 176.300 0.006 0.000 0.988 710 R CA 0.787 56.890 56.100 0.005 0.000 1.041 710 R CB 0.071 30.371 30.300 0.001 0.000 0.926 710 R HN 0.535 nan 8.270 nan 0.000 0.476 711 G N 1.008 109.813 108.800 0.008 0.000 2.157 711 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 711 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 711 G C -0.005 174.900 174.900 0.007 0.000 0.979 711 G CA -0.007 45.098 45.100 0.009 0.000 0.650 711 G HN 0.370 nan 8.290 nan 0.000 0.529 712 Q N -0.523 119.280 119.800 0.006 0.000 2.354 712 Q HA 0.549 4.889 4.340 -0.000 0.000 0.244 712 Q C 0.084 176.095 176.000 0.017 0.000 0.969 712 Q CA -0.264 55.543 55.803 0.008 0.000 0.885 712 Q CB 1.908 30.649 28.738 0.005 0.000 1.241 712 Q HN 0.195 nan 8.270 nan 0.000 0.461 713 V N 3.466 123.396 119.914 0.027 0.000 2.347 713 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 713 V C -0.233 175.889 176.094 0.048 0.000 1.021 713 V CA -0.494 61.829 62.300 0.039 0.000 0.847 713 V CB 0.780 32.634 31.823 0.051 0.000 0.990 713 V HN 0.573 nan 8.190 nan 0.000 0.444 714 L N 7.125 128.371 121.223 0.038 0.000 2.360 714 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 714 L C -2.076 174.818 176.870 0.040 0.000 1.057 714 L CA -1.971 52.892 54.840 0.039 0.000 0.803 714 L CB 2.159 44.232 42.059 0.024 0.000 1.207 714 L HN 0.393 nan 8.230 nan 0.000 0.445 715 P HA 0.144 nan 4.420 nan 0.000 0.271 715 P C -0.953 176.360 177.300 0.023 0.000 1.218 715 P CA -0.133 62.986 63.100 0.033 0.000 0.780 715 P CB 0.885 32.602 31.700 0.030 0.000 0.901 716 I N -0.327 120.256 120.570 0.023 0.000 3.436 716 I HA 0.878 5.047 4.170 -0.000 0.000 0.296 716 I C 0.374 176.503 176.117 0.021 0.000 1.143 716 I CA -1.324 59.990 61.300 0.022 0.000 1.009 716 I CB 0.604 38.623 38.000 0.031 0.000 1.301 716 I HN 0.382 nan 8.210 nan 0.000 0.503 717 G N -1.138 107.678 108.800 0.027 0.000 2.667 717 G HA2 0.530 4.490 3.960 -0.000 0.000 0.310 717 G HA3 0.530 4.490 3.960 -0.000 0.000 0.310 717 G C 0.367 175.295 174.900 0.046 0.000 1.259 717 G CA -0.778 44.340 45.100 0.030 0.000 1.019 717 G HN 1.764 nan 8.290 nan 0.000 0.496 718 G N -1.207 107.621 108.800 0.047 0.000 2.249 718 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.273 718 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.273 718 G C 1.101 176.024 174.900 0.039 0.000 1.036 718 G CA 0.813 45.945 45.100 0.054 0.000 0.824 718 G HN 1.070 nan 8.290 nan 0.000 0.504 719 L N 0.413 121.651 121.223 0.025 0.000 2.042 719 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 719 L C 2.721 179.599 176.870 0.012 0.000 1.076 719 L CA 3.195 58.045 54.840 0.016 0.000 0.749 719 L CB -0.404 41.657 42.059 0.004 0.000 0.893 719 L HN 0.452 nan 8.230 nan 0.000 0.432 720 K N -0.910 119.495 120.400 0.008 0.000 2.063 720 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 720 K C 1.925 178.532 176.600 0.011 0.000 1.048 720 K CA 1.885 58.175 56.287 0.004 0.000 0.928 720 K CB -0.014 32.487 32.500 0.001 0.000 0.713 720 K HN 0.282 nan 8.250 nan 0.000 0.442 721 E N 0.504 120.715 120.200 0.019 0.000 2.112 721 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 721 E C 1.747 178.360 176.600 0.020 0.000 0.979 721 E CA 1.155 57.567 56.400 0.019 0.000 0.814 721 E CB 0.135 29.848 29.700 0.022 0.000 0.762 721 E HN 0.250 nan 8.360 nan 0.000 0.460 722 K N -0.154 120.260 120.400 0.025 0.000 2.057 722 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 722 K C 1.673 178.289 176.600 0.028 0.000 1.049 722 K CA 0.754 57.056 56.287 0.025 0.000 0.931 722 K CB -0.059 32.459 32.500 0.030 0.000 0.714 722 K HN 0.026 nan 8.250 nan 0.000 0.440 723 L N 0.579 121.818 121.223 0.025 0.000 2.109 723 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 723 L C 2.067 178.969 176.870 0.055 0.000 1.086 723 L CA 1.191 56.049 54.840 0.030 0.000 0.760 723 L CB -0.788 41.276 42.059 0.009 0.000 0.910 723 L HN 0.157 nan 8.230 nan 0.000 0.437 724 L N -0.126 121.126 121.223 0.048 0.000 2.046 724 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 724 L C 2.540 179.459 176.870 0.082 0.000 1.077 724 L CA 1.956 56.843 54.840 0.079 0.000 0.747 724 L CB -0.961 41.127 42.059 0.050 0.000 0.896 724 L HN 0.202 nan 8.230 nan 0.000 0.432 725 A N -0.445 122.402 122.820 0.044 0.000 1.883 725 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 725 A C 2.449 180.052 177.584 0.031 0.000 1.186 725 A CA 2.113 54.165 52.037 0.025 0.000 0.624 725 A CB -1.215 17.790 19.000 0.008 0.000 0.822 725 A HN 0.569 nan 8.150 nan 0.000 0.444 726 A N -1.524 121.325 122.820 0.048 0.000 1.930 726 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 726 A C 2.107 179.737 177.584 0.076 0.000 1.175 726 A CA 1.673 53.741 52.037 0.051 0.000 0.627 726 A CB -0.892 18.140 19.000 0.054 0.000 0.815 726 A HN 0.815 nan 8.150 nan 0.000 0.443 727 H N -0.530 118.540 119.070 -0.001 0.000 2.299 727 H HA -0.085 4.471 4.556 -0.000 0.000 0.302 727 H C 2.373 177.700 175.328 -0.003 0.000 1.078 727 H CA 1.679 57.726 56.048 -0.001 0.000 1.323 727 H CB -0.073 29.687 29.762 -0.003 0.000 1.381 727 H HN 0.444 nan 8.280 nan 0.000 0.498 728 R N 0.138 120.561 120.500 -0.129 0.000 2.105 728 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 728 R C 2.315 178.544 176.300 -0.117 0.000 1.135 728 R CA 1.469 57.469 56.100 -0.167 0.000 0.967 728 R CB -0.420 29.847 30.300 -0.055 0.000 0.861 728 R HN 0.380 nan 8.270 nan 0.000 0.442 729 G N -1.991 106.771 108.800 -0.063 0.000 3.042 729 G HA2 0.219 4.179 3.960 -0.000 0.000 0.212 729 G HA3 0.219 4.179 3.960 -0.000 0.000 0.212 729 G C 0.759 175.636 174.900 -0.038 0.000 1.166 729 G CA 0.272 45.347 45.100 -0.041 0.000 0.767 729 G HN 0.561 nan 8.290 nan 0.000 0.546 730 G N -0.263 108.507 108.800 -0.051 0.000 2.175 730 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 730 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 730 G C 0.328 175.223 174.900 -0.008 0.000 0.982 730 G CA 0.030 45.107 45.100 -0.037 0.000 0.641 730 G HN 0.417 nan 8.290 nan 0.000 0.527 731 I N 0.585 121.158 120.570 0.006 0.000 2.634 731 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 731 I C 1.572 177.710 176.117 0.035 0.000 1.124 731 I CA 0.292 61.604 61.300 0.021 0.000 1.417 731 I CB 1.049 39.065 38.000 0.026 0.000 1.396 731 I HN 0.084 nan 8.210 nan 0.000 0.571 732 K N 2.268 122.690 120.400 0.036 0.000 2.244 732 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 732 K C 0.025 176.661 176.600 0.061 0.000 1.052 732 K CA 0.674 56.988 56.287 0.045 0.000 0.980 732 K CB 0.272 32.794 32.500 0.037 0.000 0.838 732 K HN 0.591 nan 8.250 nan 0.000 0.481 733 T N 1.402 115.995 114.554 0.065 0.000 2.824 733 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 733 T C -0.994 173.758 174.700 0.086 0.000 0.993 733 T CA -0.661 61.499 62.100 0.099 0.000 0.967 733 T CB 2.330 71.254 68.868 0.093 0.000 0.960 733 T HN -0.260 nan 8.240 nan 0.000 0.441 734 V N 4.458 124.438 119.914 0.109 0.000 2.531 734 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 734 V C -0.473 175.686 176.094 0.108 0.000 1.034 734 V CA -0.984 61.365 62.300 0.082 0.000 0.865 734 V CB 1.678 33.536 31.823 0.058 0.000 0.995 734 V HN 0.733 nan 8.190 nan 0.000 0.424 735 L N 6.382 127.654 121.223 0.083 0.000 2.275 735 L HA 0.713 5.052 4.340 -0.000 0.000 0.288 735 L C -0.245 176.666 176.870 0.069 0.000 1.046 735 L CA -0.347 54.547 54.840 0.089 0.000 0.805 735 L CB 1.093 43.186 42.059 0.057 0.000 1.193 735 L HN 0.696 nan 8.230 nan 0.000 0.426 736 I N 0.827 121.441 120.570 0.074 0.000 2.892 736 I HA 0.694 4.864 4.170 -0.000 0.000 0.306 736 I C -2.746 173.412 176.117 0.067 0.000 1.078 736 I CA -2.867 58.465 61.300 0.053 0.000 1.032 736 I CB 2.508 40.525 38.000 0.028 0.000 1.229 736 I HN 0.238 nan 8.210 nan 0.000 0.435 737 P HA 0.137 nan 4.420 nan 0.000 0.271 737 P C 0.140 177.502 177.300 0.104 0.000 1.216 737 P CA -0.076 63.080 63.100 0.092 0.000 0.771 737 P CB 0.371 32.114 31.700 0.071 0.000 0.864 738 F N 2.983 122.943 119.950 0.017 0.000 2.111 738 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 738 F C 1.895 177.701 175.800 0.009 0.000 1.088 738 F CA 1.951 59.959 58.000 0.014 0.000 1.243 738 F CB -0.097 38.911 39.000 0.013 0.000 0.996 738 F HN 0.318 nan 8.300 nan 0.000 0.483 739 E N 0.053 120.328 120.200 0.127 0.000 2.482 739 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 739 E C 1.220 177.800 176.600 -0.033 0.000 1.047 739 E CA 0.615 57.043 56.400 0.047 0.000 0.869 739 E CB -0.570 29.195 29.700 0.109 0.000 0.836 739 E HN 0.537 nan 8.360 nan 0.000 0.520 740 N N -0.299 118.374 118.700 -0.044 0.000 2.398 740 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 740 N C 1.349 176.800 175.510 -0.098 0.000 1.122 740 N CA -0.036 52.983 53.050 -0.051 0.000 0.866 740 N CB 0.185 38.659 38.487 -0.021 0.000 0.970 740 N HN -0.061 nan 8.380 nan 0.000 0.462 741 K N 2.559 122.848 120.400 -0.184 0.000 2.059 741 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 741 K C 1.792 178.305 176.600 -0.144 0.000 1.050 741 K CA 1.457 57.615 56.287 -0.216 0.000 0.927 741 K CB -0.148 32.115 32.500 -0.395 0.000 0.714 741 K HN 0.352 nan 8.250 nan 0.000 0.447 742 R N 0.054 120.478 120.500 -0.126 0.000 2.211 742 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 742 R C 0.987 177.252 176.300 -0.058 0.000 1.144 742 R CA 1.900 57.952 56.100 -0.081 0.000 0.992 742 R CB -0.310 29.954 30.300 -0.060 0.000 0.869 742 R HN 0.120 nan 8.270 nan 0.000 0.462 743 D N 0.942 121.310 120.400 -0.055 0.000 2.323 743 D HA 0.013 4.653 4.640 -0.000 0.000 0.209 743 D C 1.964 178.240 176.300 -0.039 0.000 0.973 743 D CA 0.572 54.550 54.000 -0.038 0.000 0.874 743 D CB 0.033 40.816 40.800 -0.028 0.000 0.930 743 D HN 0.279 nan 8.370 nan 0.000 0.521 744 L N 0.598 121.790 121.223 -0.052 0.000 2.191 744 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 744 L C 2.291 179.132 176.870 -0.047 0.000 1.103 744 L CA 0.736 55.545 54.840 -0.051 0.000 0.769 744 L CB -0.183 41.839 42.059 -0.063 0.000 0.908 744 L HN -0.109 nan 8.230 nan 0.000 0.438 745 E N 0.917 121.089 120.200 -0.046 0.000 2.085 745 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 745 E C 1.387 177.967 176.600 -0.034 0.000 0.994 745 E CA 1.324 57.700 56.400 -0.040 0.000 0.801 745 E CB 0.111 29.788 29.700 -0.037 0.000 0.743 745 E HN 0.367 nan 8.360 nan 0.000 0.453 746 E N -0.733 119.449 120.200 -0.030 0.000 2.451 746 E HA 0.248 4.597 4.350 -0.000 0.000 0.194 746 E C -0.422 176.163 176.600 -0.026 0.000 1.027 746 E CA -0.096 56.290 56.400 -0.025 0.000 0.914 746 E CB 0.380 30.069 29.700 -0.019 0.000 1.054 746 E HN 0.239 nan 8.360 nan 0.000 0.461 747 I N 2.039 122.589 120.570 -0.032 0.000 2.440 747 I HA 0.237 4.407 4.170 -0.000 0.000 0.294 747 I C -2.048 174.042 176.117 -0.045 0.000 0.995 747 I CA -2.615 58.664 61.300 -0.036 0.000 1.306 747 I CB 1.128 39.104 38.000 -0.039 0.000 1.407 747 I HN -0.139 nan 8.210 nan 0.000 0.501 748 P HA 0.041 nan 4.420 nan 0.000 0.265 748 P C -0.147 177.107 177.300 -0.077 0.000 1.193 748 P CA -0.085 62.982 63.100 -0.054 0.000 0.765 748 P CB 0.533 32.203 31.700 -0.050 0.000 0.823 749 D N 1.857 122.218 120.400 -0.066 0.000 2.133 749 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 749 D C 1.585 177.823 176.300 -0.103 0.000 0.997 749 D CA 1.419 55.376 54.000 -0.071 0.000 0.840 749 D CB -0.500 40.270 40.800 -0.051 0.000 0.947 749 D HN 0.547 nan 8.370 nan 0.000 0.452 750 N N 1.170 119.802 118.700 -0.113 0.000 2.309 750 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 750 N C 2.008 177.296 175.510 -0.371 0.000 1.018 750 N CA 1.225 54.184 53.050 -0.152 0.000 0.876 750 N CB -0.474 37.962 38.487 -0.085 0.000 0.972 750 N HN 0.275 nan 8.380 nan 0.000 0.434 751 V N 0.255 119.922 119.914 -0.412 0.000 2.548 751 V HA -0.020 4.100 4.120 -0.000 0.000 0.249 751 V C 1.933 177.794 176.094 -0.389 0.000 1.055 751 V CA 0.866 62.762 62.300 -0.673 0.000 1.065 751 V CB -0.391 31.238 31.823 -0.324 0.000 0.681 751 V HN 0.146 nan 8.190 nan 0.000 0.462 752 I N 0.693 121.138 120.570 -0.208 0.000 3.427 752 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 752 I C 2.661 178.727 176.117 -0.085 0.000 1.249 752 I CA 1.197 62.429 61.300 -0.114 0.000 1.421 752 I CB -1.212 36.738 38.000 -0.082 0.000 1.086 752 I HN 0.421 nan 8.210 nan 0.000 0.448 753 A N 0.498 123.260 122.820 -0.096 0.000 1.969 753 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 753 A C 1.931 179.501 177.584 -0.022 0.000 1.169 753 A CA 1.734 53.739 52.037 -0.053 0.000 0.635 753 A CB -0.450 18.521 19.000 -0.049 0.000 0.810 753 A HN 0.272 nan 8.150 nan 0.000 0.445 754 D N -0.965 119.429 120.400 -0.010 0.000 2.347 754 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 754 D C 0.233 176.569 176.300 0.060 0.000 0.985 754 D CA 0.327 54.362 54.000 0.059 0.000 0.879 754 D CB 0.042 40.953 40.800 0.186 0.000 0.919 754 D HN 0.367 nan 8.370 nan 0.000 0.526 755 L N 0.402 121.643 121.223 0.030 0.000 2.325 755 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 755 L C -0.236 176.640 176.870 0.011 0.000 1.023 755 L CA -0.952 53.909 54.840 0.034 0.000 0.811 755 L CB 1.731 43.810 42.059 0.032 0.000 1.249 755 L HN -0.249 nan 8.230 nan 0.000 0.431 756 D N 3.644 124.061 120.400 0.029 0.000 2.393 756 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 756 D C -0.499 175.808 176.300 0.011 0.000 1.192 756 D CA -0.043 53.962 54.000 0.009 0.000 0.882 756 D CB 0.336 41.185 40.800 0.082 0.000 1.038 756 D HN 0.220 nan 8.370 nan 0.000 0.499 757 I N 4.260 124.779 120.570 -0.085 0.000 2.312 757 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 757 I C 0.125 176.147 176.117 -0.158 0.000 1.008 757 I CA -0.660 60.610 61.300 -0.050 0.000 1.226 757 I CB 1.004 38.976 38.000 -0.046 0.000 1.371 757 I HN 0.280 nan 8.210 nan 0.000 0.468 758 H N 6.944 126.024 119.070 0.017 0.000 2.673 758 H HA 0.302 4.858 4.556 -0.000 0.000 0.293 758 H C -2.419 172.935 175.328 0.044 0.000 1.065 758 H CA -1.865 54.201 56.048 0.031 0.000 1.236 758 H CB 1.238 31.020 29.762 0.034 0.000 1.389 758 H HN 0.241 nan 8.280 nan 0.000 0.481 759 P HA 0.006 nan 4.420 nan 0.000 0.276 759 P C -0.367 177.079 177.300 0.242 0.000 1.235 759 P CA -0.290 62.891 63.100 0.134 0.000 0.772 759 P CB 1.063 32.776 31.700 0.022 0.000 0.871 760 V N 0.756 120.801 119.914 0.219 0.000 2.823 760 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 760 V C 0.523 176.716 176.094 0.165 0.000 1.072 760 V CA -0.628 61.777 62.300 0.174 0.000 0.937 760 V CB 2.616 34.502 31.823 0.105 0.000 1.013 760 V HN 0.341 nan 8.190 nan 0.000 0.430 761 K N 1.427 121.873 120.400 0.076 0.000 2.313 761 K HA 0.404 4.724 4.320 -0.000 0.000 0.197 761 K C 0.450 177.054 176.600 0.007 0.000 1.061 761 K CA 0.185 56.479 56.287 0.011 0.000 0.980 761 K CB 0.521 32.942 32.500 -0.131 0.000 0.888 761 K HN 0.652 nan 8.250 nan 0.000 0.502 762 R N 0.066 120.571 120.500 0.007 0.000 2.771 762 R HA 0.220 4.560 4.340 -0.000 0.000 0.274 762 R C 0.375 176.680 176.300 0.010 0.000 0.987 762 R CA -0.486 55.615 56.100 0.003 0.000 0.908 762 R CB 1.336 31.629 30.300 -0.011 0.000 1.213 762 R HN -0.112 nan 8.270 nan 0.000 0.468 763 I N 1.977 122.552 120.570 0.008 0.000 2.454 763 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 763 I C 1.352 177.471 176.117 0.003 0.000 1.156 763 I CA 1.781 63.086 61.300 0.008 0.000 1.433 763 I CB -0.025 37.981 38.000 0.010 0.000 1.082 763 I HN 0.632 nan 8.210 nan 0.000 0.432 764 E N 0.585 120.786 120.200 0.001 0.000 2.077 764 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 764 E C 2.117 178.714 176.600 -0.006 0.000 0.989 764 E CA 1.637 58.035 56.400 -0.003 0.000 0.800 764 E CB -0.226 29.472 29.700 -0.004 0.000 0.746 764 E HN 0.580 nan 8.360 nan 0.000 0.452 765 E N -0.062 120.136 120.200 -0.003 0.000 2.031 765 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 765 E C 2.154 178.747 176.600 -0.012 0.000 0.994 765 E CA 1.338 57.736 56.400 -0.004 0.000 0.800 765 E CB -0.135 29.572 29.700 0.013 0.000 0.752 765 E HN 0.054 nan 8.360 nan 0.000 0.447 766 V N 1.642 121.555 119.914 -0.002 0.000 2.324 766 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 766 V C 2.290 178.373 176.094 -0.018 0.000 1.060 766 V CA 1.701 63.997 62.300 -0.006 0.000 1.042 766 V CB -0.470 31.356 31.823 0.006 0.000 0.650 766 V HN 0.270 nan 8.190 nan 0.000 0.450 767 L N -0.935 120.279 121.223 -0.015 0.000 2.095 767 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 767 L C 2.615 179.470 176.870 -0.025 0.000 1.080 767 L CA 1.662 56.491 54.840 -0.018 0.000 0.759 767 L CB -1.116 40.935 42.059 -0.014 0.000 0.914 767 L HN 0.313 nan 8.230 nan 0.000 0.439 768 T N 0.795 115.333 114.554 -0.026 0.000 2.665 768 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 768 T C 1.907 176.578 174.700 -0.049 0.000 1.035 768 T CA 1.524 63.604 62.100 -0.032 0.000 1.151 768 T CB -0.271 68.580 68.868 -0.029 0.000 0.862 768 T HN 0.203 nan 8.240 nan 0.000 0.438 769 L N -0.030 121.151 121.223 -0.069 0.000 2.341 769 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 769 L C 2.687 179.508 176.870 -0.081 0.000 1.115 769 L CA 0.620 55.394 54.840 -0.111 0.000 0.820 769 L CB -0.319 41.629 42.059 -0.185 0.000 0.944 769 L HN 0.231 nan 8.230 nan 0.000 0.452 770 A N -0.655 122.134 122.820 -0.051 0.000 2.014 770 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 770 A C 1.065 178.633 177.584 -0.026 0.000 1.188 770 A CA 0.054 52.070 52.037 -0.034 0.000 0.731 770 A CB 0.081 19.067 19.000 -0.022 0.000 0.858 770 A HN 0.153 nan 8.150 nan 0.000 0.464 771 L N -0.465 120.742 121.223 -0.026 0.000 2.399 771 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 771 L C 1.543 178.400 176.870 -0.022 0.000 1.089 771 L CA -0.332 54.495 54.840 -0.022 0.000 0.802 771 L CB 1.093 43.138 42.059 -0.022 0.000 1.180 771 L HN 0.475 nan 8.230 nan 0.000 0.454 772 Q N 1.058 120.847 119.800 -0.018 0.000 2.062 772 Q HA -0.016 4.323 4.340 -0.000 0.000 0.196 772 Q C -0.017 175.974 176.000 -0.015 0.000 0.967 772 Q CA 0.909 56.703 55.803 -0.016 0.000 0.832 772 Q CB 0.434 29.164 28.738 -0.013 0.000 0.899 772 Q HN 0.611 nan 8.270 nan 0.000 0.442 773 N N 1.577 120.268 118.700 -0.015 0.000 2.456 773 N HA 0.115 4.855 4.740 -0.000 0.000 0.296 773 N C -1.043 174.457 175.510 -0.016 0.000 1.102 773 N CA -0.267 52.775 53.050 -0.014 0.000 0.924 773 N CB 1.203 39.681 38.487 -0.013 0.000 1.186 773 N HN 0.119 nan 8.380 nan 0.000 0.492 774 E N 1.897 122.089 120.200 -0.014 0.000 2.558 774 E HA 0.062 4.412 4.350 -0.000 0.000 0.255 774 E C -1.616 174.975 176.600 -0.015 0.000 0.968 774 E CA -0.742 55.649 56.400 -0.014 0.000 0.939 774 E CB -0.129 29.564 29.700 -0.011 0.000 0.921 774 E HN 0.354 nan 8.360 nan 0.000 0.477 775 P HA 0.000 nan 4.420 nan 0.000 0.216 775 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 775 P CB 0.000 31.690 31.700 -0.017 0.000 0.726