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 1u0a_1_C DATA FIRST_RESID 601 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDQIDIQF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 601 Q HA 0.000 nan 4.340 nan 0.000 0.214 601 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 601 Q CA 0.000 55.755 55.803 -0.081 0.000 1.022 601 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 602 T N -0.204 114.270 114.554 -0.133 0.000 2.939 602 T HA 0.492 4.842 4.350 -0.000 0.000 0.319 602 T C 0.782 175.339 174.700 -0.239 0.000 1.082 602 T CA 0.137 62.109 62.100 -0.214 0.000 1.133 602 T CB 0.375 69.160 68.868 -0.140 0.000 1.019 602 T HN 0.792 nan 8.240 nan 0.000 0.548 603 G N 0.940 109.442 108.800 -0.498 0.000 2.569 603 G HA2 0.533 4.493 3.960 -0.000 0.000 0.249 603 G HA3 0.533 4.493 3.960 -0.000 0.000 0.249 603 G C 0.437 175.396 174.900 0.098 0.000 1.216 603 G CA -0.522 44.371 45.100 -0.344 0.000 0.845 603 G HN 1.055 nan 8.290 nan 0.000 0.568 604 G N -0.599 108.347 108.800 0.243 0.000 2.535 604 G HA2 0.454 4.414 3.960 -0.000 0.000 0.303 604 G HA3 0.454 4.414 3.960 -0.000 0.000 0.303 604 G C 0.324 175.567 174.900 0.571 0.000 1.237 604 G CA -0.311 45.000 45.100 0.353 0.000 0.986 604 G HN 0.746 nan 8.290 nan 0.000 0.494 605 S N -0.619 115.284 115.700 0.338 0.000 2.558 605 S HA 0.375 4.845 4.470 -0.000 0.000 0.291 605 S C -0.444 174.360 174.600 0.341 0.000 1.306 605 S CA 0.580 58.896 58.200 0.193 0.000 1.056 605 S CB -0.206 62.968 63.200 -0.044 0.000 0.836 605 S HN 0.762 nan 8.310 nan 0.000 0.504 606 F N 0.182 120.236 119.950 0.173 0.000 2.741 606 F HA 0.758 5.285 4.527 -0.000 0.000 0.311 606 F C -1.675 174.254 175.800 0.215 0.000 1.149 606 F CA -1.733 56.372 58.000 0.175 0.000 0.930 606 F CB 1.079 40.184 39.000 0.175 0.000 1.312 606 F HN 0.415 nan 8.300 nan 0.000 0.450 607 F N 2.162 122.222 119.950 0.184 0.000 2.539 607 F HA 0.644 5.171 4.527 -0.000 0.000 0.318 607 F C -1.197 174.772 175.800 0.282 0.000 1.135 607 F CA -0.454 57.584 58.000 0.064 0.000 0.915 607 F CB 1.666 40.628 39.000 -0.062 0.000 1.176 607 F HN 0.739 nan 8.300 nan 0.000 0.440 608 E N 8.480 128.404 120.200 -0.460 0.000 2.182 608 E HA 0.429 4.779 4.350 -0.000 0.000 0.258 608 E C -2.488 173.559 176.600 -0.921 0.000 0.879 608 E CA -2.567 53.594 56.400 -0.399 0.000 0.754 608 E CB 1.686 31.380 29.700 -0.009 0.000 1.162 608 E HN 0.289 nan 8.360 nan 0.000 0.419 609 P HA 0.114 nan 4.420 nan 0.000 0.255 609 P C -0.551 176.739 177.300 -0.018 0.000 1.248 609 P CA -0.150 62.777 63.100 -0.288 0.000 0.807 609 P CB -0.124 31.587 31.700 0.018 0.000 1.150 610 F N -0.160 119.852 119.950 0.104 0.000 3.039 610 F HA -0.185 4.342 4.527 -0.000 0.000 0.287 610 F C 1.118 177.051 175.800 0.221 0.000 0.956 610 F CA 0.069 58.191 58.000 0.203 0.000 0.971 610 F CB -3.232 35.891 39.000 0.204 0.000 0.943 610 F HN 0.047 nan 8.300 nan 0.000 0.766 611 N N 0.001 118.830 118.700 0.214 0.000 2.354 611 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 611 N C 0.982 176.507 175.510 0.025 0.000 1.021 611 N CA 1.284 54.416 53.050 0.138 0.000 0.887 611 N CB 0.297 38.830 38.487 0.076 0.000 0.974 611 N HN 0.608 nan 8.380 nan 0.000 0.437 612 S N -1.621 113.949 115.700 -0.217 0.000 2.615 612 S HA 0.183 4.653 4.470 -0.000 0.000 0.268 612 S C -1.309 172.698 174.600 -0.989 0.000 1.146 612 S CA -0.982 56.815 58.200 -0.673 0.000 0.818 612 S CB 0.972 64.019 63.200 -0.255 0.000 1.111 612 S HN 0.071 nan 8.310 nan 0.000 0.465 613 Y N 2.744 122.282 120.300 -1.271 0.000 2.620 613 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 613 Y C 0.009 175.855 175.900 -0.090 0.000 1.186 613 Y CA -0.219 57.577 58.100 -0.506 0.000 1.467 613 Y CB 0.381 38.757 38.460 -0.140 0.000 1.262 613 Y HN 0.834 nan 8.280 nan 0.000 0.550 614 N N 3.524 122.191 118.700 -0.055 0.000 2.573 614 N HA 0.075 4.815 4.740 -0.000 0.000 0.262 614 N C -0.046 175.301 175.510 -0.271 0.000 1.029 614 N CA 0.186 53.141 53.050 -0.159 0.000 0.882 614 N CB 1.158 39.699 38.487 0.089 0.000 1.204 614 N HN 0.677 nan 8.380 nan 0.000 0.519 615 S N 1.080 116.420 115.700 -0.600 0.000 2.607 615 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 615 S C 1.622 176.141 174.600 -0.135 0.000 0.969 615 S CA 0.646 58.613 58.200 -0.388 0.000 0.927 615 S CB 0.013 62.989 63.200 -0.373 0.000 0.772 615 S HN 0.490 nan 8.310 nan 0.000 0.533 616 G N 2.099 110.822 108.800 -0.127 0.000 2.396 616 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 616 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 616 G C 1.525 176.347 174.900 -0.129 0.000 1.166 616 G CA 1.171 46.210 45.100 -0.101 0.000 0.793 616 G HN 0.687 nan 8.290 nan 0.000 0.533 617 T N -4.309 110.164 114.554 -0.136 0.000 3.022 617 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 617 T C 0.232 174.565 174.700 -0.611 0.000 1.060 617 T CA -0.431 61.457 62.100 -0.353 0.000 1.013 617 T CB 0.182 68.831 68.868 -0.365 0.000 0.982 617 T HN 0.281 nan 8.240 nan 0.000 0.508 618 W N 1.647 122.868 121.300 -0.131 0.000 3.029 618 W HA 0.627 5.287 4.660 -0.000 0.000 0.339 618 W C -1.027 175.443 176.519 -0.081 0.000 1.198 618 W CA -0.961 56.242 57.345 -0.236 0.000 1.148 618 W CB 1.387 30.528 29.460 -0.532 0.000 1.451 618 W HN 0.190 nan 8.180 nan 0.000 0.564 619 E N 0.242 120.510 120.200 0.113 0.000 2.331 619 E HA 0.579 4.929 4.350 -0.000 0.000 0.275 619 E C -1.528 175.179 176.600 0.178 0.000 0.895 619 E CA -1.278 55.241 56.400 0.199 0.000 0.753 619 E CB 2.118 31.875 29.700 0.094 0.000 1.216 619 E HN 0.275 nan 8.360 nan 0.000 0.434 620 K N 1.686 122.219 120.400 0.223 0.000 2.234 620 K HA 0.535 4.855 4.320 -0.000 0.000 0.277 620 K C -0.404 176.235 176.600 0.063 0.000 1.038 620 K CA -0.728 55.651 56.287 0.152 0.000 0.888 620 K CB 1.706 34.238 32.500 0.052 0.000 1.091 620 K HN 0.623 nan 8.250 nan 0.000 0.467 621 A N 2.866 125.660 122.820 -0.044 0.000 2.511 621 A HA 0.102 4.422 4.320 -0.000 0.000 0.242 621 A C -0.379 177.214 177.584 0.015 0.000 1.069 621 A CA 0.323 52.303 52.037 -0.095 0.000 0.763 621 A CB 0.095 18.740 19.000 -0.593 0.000 1.001 621 A HN 0.806 nan 8.150 nan 0.000 0.498 622 D N -0.114 120.359 120.400 0.121 0.000 2.937 622 D HA 0.477 5.117 4.640 -0.000 0.000 0.215 622 D C 0.371 176.791 176.300 0.199 0.000 1.274 622 D CA 0.884 54.961 54.000 0.128 0.000 0.869 622 D CB 1.005 41.874 40.800 0.115 0.000 1.675 622 D HN 1.359 nan 8.370 nan 0.000 0.538 623 G N 1.756 110.632 108.800 0.126 0.000 2.157 623 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 623 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 623 G C -0.256 174.772 174.900 0.212 0.000 0.979 623 G CA 0.878 46.067 45.100 0.149 0.000 0.650 623 G HN 0.931 nan 8.290 nan 0.000 0.529 624 Y N -1.247 119.113 120.300 0.100 0.000 2.655 624 Y HA 0.842 5.392 4.550 -0.000 0.000 0.336 624 Y C -0.297 175.607 175.900 0.007 0.000 1.154 624 Y CA -1.233 56.902 58.100 0.057 0.000 1.055 624 Y CB 0.955 39.455 38.460 0.066 0.000 1.295 624 Y HN 0.526 nan 8.280 nan 0.000 0.465 625 S N 0.623 116.304 115.700 -0.031 0.000 2.537 625 S HA 0.349 4.819 4.470 -0.000 0.000 0.301 625 S C 0.058 174.624 174.600 -0.057 0.000 1.092 625 S CA -0.690 57.339 58.200 -0.285 0.000 1.048 625 S CB 0.804 63.882 63.200 -0.203 0.000 1.053 625 S HN 0.761 nan 8.310 nan 0.000 0.501 626 N N 2.432 120.966 118.700 -0.276 0.000 2.453 626 N HA 0.136 4.876 4.740 -0.000 0.000 0.183 626 N C 1.183 176.617 175.510 -0.126 0.000 1.041 626 N CA 1.066 53.973 53.050 -0.238 0.000 0.900 626 N CB -0.817 37.087 38.487 -0.973 0.000 0.961 626 N HN 0.947 nan 8.380 nan 0.000 0.443 627 G N -0.915 107.842 108.800 -0.073 0.000 2.641 627 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.254 627 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.254 627 G C 0.710 175.663 174.900 0.088 0.000 1.315 627 G CA 0.062 45.167 45.100 0.008 0.000 0.907 627 G HN 0.849 nan 8.290 nan 0.000 0.572 628 G N -2.100 106.739 108.800 0.065 0.000 2.596 628 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.304 628 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.304 628 G C 1.919 176.865 174.900 0.076 0.000 1.189 628 G CA 2.815 47.961 45.100 0.076 0.000 0.986 628 G HN 2.551 nan 8.290 nan 0.000 0.548 629 V N -2.057 117.891 119.914 0.057 0.000 3.217 629 V HA 0.439 4.559 4.120 -0.000 0.000 0.264 629 V C 1.356 177.394 176.094 -0.093 0.000 1.135 629 V CA 1.594 63.887 62.300 -0.013 0.000 1.142 629 V CB -0.709 31.103 31.823 -0.018 0.000 0.754 629 V HN 0.574 nan 8.190 nan 0.000 0.484 630 F N 2.578 122.419 119.950 -0.181 0.000 2.404 630 F HA 0.440 4.967 4.527 -0.000 0.000 0.359 630 F C 0.953 176.652 175.800 -0.169 0.000 1.134 630 F CA -0.533 57.297 58.000 -0.282 0.000 1.160 630 F CB 0.051 38.723 39.000 -0.547 0.000 1.186 630 F HN 0.032 nan 8.300 nan 0.000 0.526 631 N N 3.699 122.431 118.700 0.054 0.000 2.758 631 N HA 0.246 4.986 4.740 -0.000 0.000 0.293 631 N C -1.287 174.240 175.510 0.028 0.000 1.273 631 N CA -0.139 52.932 53.050 0.036 0.000 1.022 631 N CB -0.043 38.477 38.487 0.055 0.000 1.334 631 N HN 0.569 nan 8.380 nan 0.000 0.519 632 c N -2.720 115.833 118.600 -0.079 0.000 3.312 632 c HA 0.648 5.218 4.570 -0.000 0.000 0.332 632 c C -0.350 173.541 174.090 -0.331 0.000 1.340 632 c CA -0.990 55.266 56.329 -0.121 0.000 1.265 632 c CB 1.102 43.546 42.510 -0.110 0.000 1.563 632 c HN 0.199 nan 8.230 nan 0.000 0.471 633 T N 1.346 115.738 114.554 -0.271 0.000 2.794 633 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 633 T C -0.512 174.007 174.700 -0.302 0.000 0.987 633 T CA 0.145 62.047 62.100 -0.330 0.000 0.993 633 T CB 0.409 69.191 68.868 -0.144 0.000 0.939 633 T HN 0.674 nan 8.240 nan 0.000 0.449 634 W N 3.345 124.499 121.300 -0.245 0.000 2.264 634 W HA 0.346 5.005 4.660 -0.000 0.000 0.331 634 W C 0.819 177.246 176.519 -0.153 0.000 1.364 634 W CA -0.873 56.331 57.345 -0.236 0.000 1.253 634 W CB 0.450 29.649 29.460 -0.434 0.000 1.215 634 W HN 0.111 nan 8.180 nan 0.000 0.561 635 R N 2.339 122.946 120.500 0.178 0.000 2.513 635 R HA 0.374 4.714 4.340 -0.000 0.000 0.301 635 R C 0.659 177.007 176.300 0.079 0.000 0.968 635 R CA -0.624 55.535 56.100 0.097 0.000 0.872 635 R CB 1.388 31.727 30.300 0.066 0.000 1.177 635 R HN 0.659 nan 8.270 nan 0.000 0.444 636 A N 2.507 125.360 122.820 0.055 0.000 1.978 636 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 636 A C 1.392 178.973 177.584 -0.004 0.000 1.170 636 A CA 1.369 53.415 52.037 0.016 0.000 0.636 636 A CB -0.219 18.791 19.000 0.017 0.000 0.810 636 A HN 0.607 nan 8.150 nan 0.000 0.448 637 N N 0.521 119.234 118.700 0.021 0.000 2.519 637 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 637 N C 0.476 175.999 175.510 0.023 0.000 1.062 637 N CA 0.973 54.037 53.050 0.022 0.000 0.910 637 N CB -0.387 38.121 38.487 0.035 0.000 0.958 637 N HN 0.493 nan 8.380 nan 0.000 0.445 638 N N -0.744 117.973 118.700 0.028 0.000 2.270 638 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 638 N C -0.746 174.755 175.510 -0.015 0.000 1.117 638 N CA 0.082 53.156 53.050 0.041 0.000 0.845 638 N CB 0.841 39.375 38.487 0.078 0.000 0.980 638 N HN -0.105 nan 8.380 nan 0.000 0.486 639 V N 1.607 121.468 119.914 -0.089 0.000 2.313 639 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 639 V C -0.359 175.539 176.094 -0.327 0.000 1.017 639 V CA -0.768 61.379 62.300 -0.257 0.000 0.823 639 V CB 0.858 32.519 31.823 -0.271 0.000 1.010 639 V HN 0.146 nan 8.190 nan 0.000 0.443 640 N N 3.267 121.697 118.700 -0.451 0.000 2.509 640 N HA 0.654 5.394 4.740 -0.000 0.000 0.280 640 N C -1.463 173.626 175.510 -0.702 0.000 1.306 640 N CA -0.441 52.400 53.050 -0.348 0.000 0.782 640 N CB 2.675 41.087 38.487 -0.125 0.000 1.493 640 N HN 0.354 nan 8.380 nan 0.000 0.498 641 F N 0.243 120.140 119.950 -0.088 0.000 2.518 641 F HA 0.274 4.800 4.527 -0.000 0.000 0.323 641 F C 1.046 176.828 175.800 -0.029 0.000 1.129 641 F CA -0.762 57.204 58.000 -0.057 0.000 0.920 641 F CB 1.485 40.480 39.000 -0.008 0.000 1.160 641 F HN 0.297 nan 8.300 nan 0.000 0.440 642 T N -1.555 113.049 114.554 0.084 0.000 2.788 642 T HA 0.152 4.502 4.350 -0.000 0.000 0.287 642 T C 0.927 175.677 174.700 0.083 0.000 1.007 642 T CA -0.464 61.664 62.100 0.046 0.000 1.005 642 T CB 0.762 69.633 68.868 0.004 0.000 1.012 642 T HN 0.509 nan 8.240 nan 0.000 0.530 643 N N 0.899 119.629 118.700 0.051 0.000 2.309 643 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 643 N C 1.209 176.750 175.510 0.051 0.000 1.018 643 N CA 1.074 54.155 53.050 0.052 0.000 0.876 643 N CB -0.177 38.330 38.487 0.033 0.000 0.972 643 N HN 0.815 nan 8.380 nan 0.000 0.434 644 D N -1.133 119.293 120.400 0.042 0.000 2.325 644 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 644 D C 0.662 176.997 176.300 0.060 0.000 1.096 644 D CA 0.134 54.156 54.000 0.037 0.000 0.844 644 D CB -0.552 40.255 40.800 0.011 0.000 0.925 644 D HN 0.122 nan 8.370 nan 0.000 0.513 645 G N 0.814 109.675 108.800 0.103 0.000 2.248 645 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 645 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 645 G C -0.306 174.713 174.900 0.198 0.000 1.082 645 G CA -0.315 44.884 45.100 0.166 0.000 0.863 645 G HN 0.289 nan 8.290 nan 0.000 0.495 646 K N -0.288 120.198 120.400 0.143 0.000 2.270 646 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 646 K C -0.015 176.577 176.600 -0.014 0.000 0.936 646 K CA -1.307 55.044 56.287 0.106 0.000 0.809 646 K CB 2.438 34.975 32.500 0.062 0.000 1.131 646 K HN 0.315 nan 8.250 nan 0.000 0.427 647 L N 2.078 123.181 121.223 -0.201 0.000 2.410 647 L HA 0.176 4.516 4.340 -0.000 0.000 0.273 647 L C -0.164 176.491 176.870 -0.358 0.000 1.144 647 L CA 0.662 55.101 54.840 -0.669 0.000 0.863 647 L CB 0.216 41.508 42.059 -1.279 0.000 1.140 647 L HN 0.535 nan 8.230 nan 0.000 0.463 648 K N 6.138 126.281 120.400 -0.428 0.000 2.521 648 K HA 0.443 4.763 4.320 -0.000 0.000 0.248 648 K C -1.444 175.072 176.600 -0.141 0.000 0.978 648 K CA -0.477 55.691 56.287 -0.198 0.000 0.947 648 K CB 0.584 32.950 32.500 -0.223 0.000 1.165 648 K HN 0.682 nan 8.250 nan 0.000 0.445 649 L N 3.114 124.342 121.223 0.009 0.000 2.292 649 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 649 L C 0.669 177.652 176.870 0.188 0.000 1.065 649 L CA -0.723 54.153 54.840 0.060 0.000 0.806 649 L CB 1.479 43.609 42.059 0.120 0.000 1.175 649 L HN 0.702 nan 8.230 nan 0.000 0.431 650 G N 3.124 112.019 108.800 0.158 0.000 2.452 650 G HA2 0.577 4.537 3.960 -0.000 0.000 0.324 650 G HA3 0.577 4.537 3.960 -0.000 0.000 0.324 650 G C -1.598 173.300 174.900 -0.003 0.000 1.214 650 G CA -0.452 44.698 45.100 0.083 0.000 0.947 650 G HN 0.364 nan 8.290 nan 0.000 0.478 651 L N 2.436 123.581 121.223 -0.129 0.000 2.294 651 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 651 L C 0.395 177.226 176.870 -0.067 0.000 1.015 651 L CA -0.379 54.417 54.840 -0.074 0.000 0.831 651 L CB 1.166 43.146 42.059 -0.133 0.000 1.217 651 L HN 0.763 nan 8.230 nan 0.000 0.420 652 T N 0.782 115.357 114.554 0.035 0.000 2.864 652 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 652 T C -0.609 174.179 174.700 0.146 0.000 1.082 652 T CA -0.771 61.366 62.100 0.062 0.000 1.009 652 T CB 1.627 70.514 68.868 0.031 0.000 1.234 652 T HN 0.603 nan 8.240 nan 0.000 0.526 653 S N -0.509 115.246 115.700 0.092 0.000 2.546 653 S HA 0.573 5.042 4.470 -0.000 0.000 0.272 653 S C 0.071 174.653 174.600 -0.030 0.000 1.140 653 S CA -0.080 58.117 58.200 -0.004 0.000 0.920 653 S CB 1.471 64.654 63.200 -0.028 0.000 1.083 653 S HN 1.361 nan 8.310 nan 0.000 0.476 654 S N 2.471 118.132 115.700 -0.065 0.000 2.819 654 S HA 0.708 5.178 4.470 -0.000 0.000 0.249 654 S C 0.104 174.675 174.600 -0.048 0.000 1.030 654 S CA 0.176 58.355 58.200 -0.036 0.000 1.052 654 S CB 0.329 63.520 63.200 -0.015 0.000 1.017 654 S HN 1.267 nan 8.310 nan 0.000 0.576 655 A N 0.690 123.453 122.820 -0.095 0.000 2.606 655 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 655 A C -1.349 176.169 177.584 -0.109 0.000 1.082 655 A CA -0.815 51.181 52.037 -0.069 0.000 0.685 655 A CB 0.340 19.300 19.000 -0.066 0.000 1.284 655 A HN 0.424 nan 8.150 nan 0.000 0.408 656 Y N 2.101 122.317 120.300 -0.141 0.000 2.721 656 Y HA 0.099 4.649 4.550 -0.000 0.000 0.329 656 Y C 0.899 176.677 175.900 -0.203 0.000 1.211 656 Y CA 1.336 59.351 58.100 -0.141 0.000 1.512 656 Y CB -0.015 38.399 38.460 -0.077 0.000 1.249 656 Y HN 0.788 nan 8.280 nan 0.000 0.549 657 N N 2.519 120.697 118.700 -0.870 0.000 2.708 657 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 657 N C -1.394 173.695 175.510 -0.703 0.000 1.097 657 N CA 1.090 53.703 53.050 -0.729 0.000 0.710 657 N CB -0.645 37.491 38.487 -0.586 0.000 1.032 657 N HN 0.418 nan 8.380 nan 0.000 0.551 658 K N 0.325 120.141 120.400 -0.972 0.000 2.413 658 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 658 K C -0.358 175.704 176.600 -0.898 0.000 0.946 658 K CA -0.273 55.622 56.287 -0.653 0.000 0.823 658 K CB 0.745 33.056 32.500 -0.316 0.000 1.109 658 K HN -0.014 nan 8.250 nan 0.000 0.427 659 F N 0.949 120.876 119.950 -0.037 0.000 2.508 659 F HA 0.359 4.886 4.527 -0.000 0.000 0.325 659 F C 0.472 176.228 175.800 -0.073 0.000 1.090 659 F CA -0.810 57.168 58.000 -0.038 0.000 0.945 659 F CB 1.873 40.858 39.000 -0.026 0.000 1.156 659 F HN 0.224 nan 8.300 nan 0.000 0.463 660 D N 1.946 122.410 120.400 0.107 0.000 2.278 660 D HA 0.529 5.168 4.640 -0.000 0.000 0.245 660 D C -0.616 175.715 176.300 0.052 0.000 1.052 660 D CA -0.040 53.982 54.000 0.037 0.000 0.834 660 D CB 1.996 42.815 40.800 0.031 0.000 1.194 660 D HN 0.677 nan 8.370 nan 0.000 0.481 661 c N 0.034 118.657 118.600 0.038 0.000 3.256 661 c HA 1.001 5.571 4.570 -0.000 0.000 0.361 661 c C -0.702 173.605 174.090 0.362 0.000 1.665 661 c CA -0.834 55.577 56.329 0.136 0.000 1.445 661 c CB 0.861 43.401 42.510 0.050 0.000 2.144 661 c HN 0.648 nan 8.230 nan 0.000 0.448 662 A N 0.276 123.436 122.820 0.567 0.000 2.488 662 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 662 A C -1.139 176.601 177.584 0.260 0.000 1.044 662 A CA -0.040 52.238 52.037 0.402 0.000 0.693 662 A CB 1.306 20.412 19.000 0.177 0.000 1.272 662 A HN 1.051 nan 8.150 nan 0.000 0.402 663 E N 1.269 121.402 120.200 -0.112 0.000 2.290 663 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 663 E C -2.321 174.213 176.600 -0.111 0.000 0.889 663 E CA -0.461 55.733 56.400 -0.344 0.000 0.760 663 E CB 1.742 30.746 29.700 -1.160 0.000 1.206 663 E HN 0.611 nan 8.360 nan 0.000 0.419 664 Y N 3.386 123.574 120.300 -0.188 0.000 2.341 664 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 664 Y C -1.086 174.860 175.900 0.076 0.000 0.965 664 Y CA -0.756 57.304 58.100 -0.065 0.000 1.108 664 Y CB 1.299 39.652 38.460 -0.179 0.000 1.180 664 Y HN 0.509 nan 8.280 nan 0.000 0.458 665 R N 2.502 123.020 120.500 0.031 0.000 2.628 665 R HA 0.520 4.860 4.340 -0.000 0.000 0.288 665 R C -0.551 175.800 176.300 0.084 0.000 0.980 665 R CA -1.009 55.136 56.100 0.074 0.000 0.891 665 R CB 1.698 31.983 30.300 -0.025 0.000 1.188 665 R HN 0.741 nan 8.270 nan 0.000 0.450 666 S N 0.079 115.729 115.700 -0.084 0.000 2.568 666 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 666 S C 1.202 175.617 174.600 -0.309 0.000 1.338 666 S CA 0.042 57.889 58.200 -0.587 0.000 1.045 666 S CB 1.155 64.001 63.200 -0.590 0.000 0.873 666 S HN 0.777 nan 8.310 nan 0.000 0.516 667 T N -0.557 113.772 114.554 -0.375 0.000 3.035 667 T HA 0.095 4.445 4.350 -0.000 0.000 0.259 667 T C 0.682 175.243 174.700 -0.231 0.000 1.078 667 T CA 0.059 62.020 62.100 -0.231 0.000 1.132 667 T CB -0.512 68.232 68.868 -0.207 0.000 0.900 667 T HN 0.575 nan 8.240 nan 0.000 0.480 668 N N 1.896 120.412 118.700 -0.307 0.000 2.445 668 N HA 0.455 5.195 4.740 -0.000 0.000 0.264 668 N C -0.164 175.112 175.510 -0.391 0.000 1.227 668 N CA -0.411 52.404 53.050 -0.392 0.000 0.963 668 N CB 1.321 39.458 38.487 -0.582 0.000 1.188 668 N HN 0.528 nan 8.380 nan 0.000 0.491 669 I N -1.464 118.822 120.570 -0.474 0.000 2.607 669 I HA 0.527 4.697 4.170 -0.000 0.000 0.305 669 I C -1.252 174.488 176.117 -0.628 0.000 0.995 669 I CA -0.765 60.346 61.300 -0.314 0.000 1.148 669 I CB 1.192 39.117 38.000 -0.125 0.000 1.323 669 I HN 0.325 nan 8.210 nan 0.000 0.461 670 Y N 2.200 122.495 120.300 -0.009 0.000 2.477 670 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 670 Y C 0.617 176.582 175.900 0.108 0.000 0.981 670 Y CA -0.493 57.569 58.100 -0.063 0.000 1.033 670 Y CB 2.314 40.651 38.460 -0.205 0.000 1.245 670 Y HN 0.834 nan 8.280 nan 0.000 0.455 671 G N 0.388 109.260 108.800 0.121 0.000 3.194 671 G HA2 0.258 4.218 3.960 -0.000 0.000 0.160 671 G HA3 0.258 4.218 3.960 -0.000 0.000 0.160 671 G C -1.121 173.600 174.900 -0.298 0.000 1.267 671 G CA -0.740 44.218 45.100 -0.237 0.000 0.962 671 G HN 0.541 nan 8.290 nan 0.000 0.612 672 Y N 0.423 120.439 120.300 -0.472 0.000 2.683 672 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 672 Y C 1.206 177.174 175.900 0.112 0.000 1.245 672 Y CA 1.337 59.191 58.100 -0.410 0.000 1.485 672 Y CB 0.626 38.822 38.460 -0.439 0.000 1.328 672 Y HN 0.894 nan 8.280 nan 0.000 0.603 673 G N 1.013 110.047 108.800 0.390 0.000 2.357 673 G HA2 0.192 4.152 3.960 -0.000 0.000 0.289 673 G HA3 0.192 4.152 3.960 -0.000 0.000 0.289 673 G C -2.500 172.615 174.900 0.358 0.000 1.302 673 G CA -1.258 43.985 45.100 0.238 0.000 0.936 673 G HN 0.553 nan 8.290 nan 0.000 0.513 674 L N 0.536 121.796 121.223 0.062 0.000 2.272 674 L HA 0.806 5.146 4.340 -0.000 0.000 0.289 674 L C -1.104 175.800 176.870 0.056 0.000 1.032 674 L CA -1.052 53.865 54.840 0.130 0.000 0.810 674 L CB 0.511 42.571 42.059 0.001 0.000 1.205 674 L HN 0.514 nan 8.230 nan 0.000 0.422 675 Y N 3.797 124.132 120.300 0.058 0.000 2.328 675 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 675 Y C -0.031 175.839 175.900 -0.049 0.000 0.966 675 Y CA -0.562 57.547 58.100 0.015 0.000 1.136 675 Y CB 1.475 39.774 38.460 -0.268 0.000 1.170 675 Y HN 0.554 nan 8.280 nan 0.000 0.470 676 E N 2.276 122.574 120.200 0.164 0.000 2.293 676 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 676 E C -1.620 174.952 176.600 -0.047 0.000 0.879 676 E CA -1.068 55.409 56.400 0.127 0.000 0.756 676 E CB 3.362 33.258 29.700 0.327 0.000 1.208 676 E HN 0.328 nan 8.360 nan 0.000 0.428 677 V N 1.418 121.151 119.914 -0.301 0.000 2.851 677 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 677 V C -1.481 174.274 176.094 -0.564 0.000 1.129 677 V CA -0.387 61.590 62.300 -0.540 0.000 0.932 677 V CB 2.244 33.616 31.823 -0.752 0.000 1.024 677 V HN 0.635 nan 8.190 nan 0.000 0.426 678 S N 8.071 123.187 115.700 -0.972 0.000 2.438 678 S HA 0.864 5.334 4.470 -0.000 0.000 0.316 678 S C -0.572 173.985 174.600 -0.071 0.000 1.084 678 S CA -0.514 57.345 58.200 -0.568 0.000 1.107 678 S CB 0.449 63.071 63.200 -0.965 0.000 0.981 678 S HN 1.021 nan 8.310 nan 0.000 0.466 679 M N 2.924 122.599 119.600 0.125 0.000 2.721 679 M HA 0.595 5.075 4.480 -0.000 0.000 0.271 679 M C -1.741 174.322 176.300 -0.396 0.000 1.259 679 M CA -1.008 54.226 55.300 -0.109 0.000 0.835 679 M CB 1.965 34.339 32.600 -0.377 0.000 1.689 679 M HN 0.441 nan 8.290 nan 0.000 0.470 680 K N 2.198 122.108 120.400 -0.816 0.000 2.690 680 K HA 0.540 4.860 4.320 -0.000 0.000 0.243 680 K C -2.961 173.237 176.600 -0.669 0.000 0.982 680 K CA -1.378 54.407 56.287 -0.837 0.000 0.955 680 K CB 2.022 33.740 32.500 -1.302 0.000 1.185 680 K HN 0.461 nan 8.250 nan 0.000 0.467 681 P HA 0.112 nan 4.420 nan 0.000 0.274 681 P C -0.631 176.477 177.300 -0.320 0.000 1.246 681 P CA -0.405 62.388 63.100 -0.511 0.000 0.795 681 P CB 1.041 32.335 31.700 -0.677 0.000 1.006 682 A N 1.788 124.480 122.820 -0.214 0.000 2.371 682 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 682 A C 0.308 177.800 177.584 -0.153 0.000 1.089 682 A CA -0.220 51.725 52.037 -0.154 0.000 0.794 682 A CB -0.119 18.804 19.000 -0.128 0.000 1.029 682 A HN 0.543 nan 8.150 nan 0.000 0.488 683 K N 1.529 121.855 120.400 -0.123 0.000 2.307 683 K HA 0.487 4.807 4.320 -0.000 0.000 0.263 683 K C -1.205 175.334 176.600 -0.101 0.000 0.973 683 K CA -0.278 55.942 56.287 -0.112 0.000 0.846 683 K CB 0.510 32.956 32.500 -0.089 0.000 1.100 683 K HN 0.866 nan 8.250 nan 0.000 0.438 684 N N 1.112 119.744 118.700 -0.115 0.000 4.059 684 N HA -0.022 4.718 4.740 -0.000 0.000 0.212 684 N C -1.706 173.736 175.510 -0.114 0.000 1.159 684 N CA -0.415 52.580 53.050 -0.093 0.000 0.967 684 N CB 1.721 40.173 38.487 -0.059 0.000 1.589 684 N HN 0.404 nan 8.380 nan 0.000 0.549 685 T N 1.042 115.540 114.554 -0.094 0.000 2.940 685 T HA 0.417 4.767 4.350 -0.000 0.000 0.309 685 T C 1.315 175.962 174.700 -0.088 0.000 1.056 685 T CA 1.925 63.959 62.100 -0.110 0.000 1.137 685 T CB -0.217 68.595 68.868 -0.094 0.000 0.976 685 T HN 1.102 nan 8.240 nan 0.000 0.547 686 G N 3.151 111.847 108.800 -0.173 0.000 2.159 686 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.256 686 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.256 686 G C 0.173 174.844 174.900 -0.382 0.000 0.977 686 G CA 0.443 45.428 45.100 -0.193 0.000 0.652 686 G HN 1.257 nan 8.290 nan 0.000 0.531 687 I N -3.156 117.136 120.570 -0.464 0.000 3.108 687 I HA 0.925 5.095 4.170 -0.000 0.000 0.312 687 I C -0.447 175.214 176.117 -0.760 0.000 1.095 687 I CA -1.715 59.198 61.300 -0.644 0.000 1.000 687 I CB 2.449 40.154 38.000 -0.493 0.000 1.229 687 I HN -0.039 nan 8.210 nan 0.000 0.454 688 V N 1.823 121.154 119.914 -0.971 0.000 2.760 688 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 688 V C -0.408 175.418 176.094 -0.447 0.000 1.077 688 V CA -0.329 61.489 62.300 -0.804 0.000 0.910 688 V CB 2.107 33.228 31.823 -1.170 0.000 1.008 688 V HN 0.888 nan 8.190 nan 0.000 0.424 689 S N 2.558 118.194 115.700 -0.107 0.000 2.482 689 S HA 0.869 5.339 4.470 -0.000 0.000 0.303 689 S C -0.275 174.548 174.600 0.371 0.000 1.091 689 S CA -0.608 57.676 58.200 0.140 0.000 1.057 689 S CB 1.832 65.068 63.200 0.060 0.000 1.031 689 S HN 1.038 nan 8.310 nan 0.000 0.485 690 S N 1.566 117.597 115.700 0.552 0.000 2.685 690 S HA 0.869 5.339 4.470 -0.000 0.000 0.282 690 S C -1.459 173.668 174.600 0.878 0.000 1.159 690 S CA -0.843 57.762 58.200 0.676 0.000 0.833 690 S CB 1.548 65.145 63.200 0.662 0.000 1.151 690 S HN 0.623 nan 8.310 nan 0.000 0.485 691 F N 1.840 122.228 119.950 0.730 0.000 2.588 691 F HA 0.765 5.292 4.527 -0.000 0.000 0.318 691 F C -1.846 174.429 175.800 0.791 0.000 1.155 691 F CA -1.013 57.390 58.000 0.672 0.000 0.967 691 F CB 1.384 40.755 39.000 0.620 0.000 1.236 691 F HN 0.883 nan 8.300 nan 0.000 0.455 692 F N 1.718 121.526 119.950 -0.236 0.000 2.741 692 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 692 F C -1.335 174.417 175.800 -0.081 0.000 1.149 692 F CA -0.858 57.137 58.000 -0.008 0.000 0.930 692 F CB 0.827 39.944 39.000 0.196 0.000 1.312 692 F HN 0.478 nan 8.300 nan 0.000 0.450 693 T N -0.360 114.255 114.554 0.101 0.000 2.902 693 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 693 T C -1.608 173.242 174.700 0.251 0.000 1.009 693 T CA -0.626 61.486 62.100 0.019 0.000 1.051 693 T CB 1.913 70.713 68.868 -0.113 0.000 0.999 693 T HN 1.019 nan 8.240 nan 0.000 0.474 694 Y N 0.232 120.565 120.300 0.055 0.000 2.436 694 Y HA 0.539 5.089 4.550 -0.000 0.000 0.327 694 Y C -0.803 175.023 175.900 -0.123 0.000 1.138 694 Y CA -0.472 57.682 58.100 0.091 0.000 1.042 694 Y CB 2.218 40.835 38.460 0.261 0.000 1.302 694 Y HN 1.071 nan 8.280 nan 0.000 0.439 695 T N 3.317 117.309 114.554 -0.936 0.000 2.883 695 T HA 0.879 5.229 4.350 -0.000 0.000 0.301 695 T C -0.779 173.207 174.700 -1.190 0.000 1.158 695 T CA 0.115 61.621 62.100 -0.990 0.000 1.007 695 T CB 1.562 70.207 68.868 -0.371 0.000 1.186 695 T HN 1.307 nan 8.240 nan 0.000 0.499 696 G N 2.241 110.607 108.800 -0.723 0.000 2.427 696 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 696 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 696 G C -2.524 172.352 174.900 -0.040 0.000 1.280 696 G CA -0.598 44.296 45.100 -0.344 0.000 0.837 696 G HN 0.444 nan 8.290 nan 0.000 0.482 697 P HA -0.064 nan 4.420 nan 0.000 0.216 697 P C 1.998 179.342 177.300 0.072 0.000 1.150 697 P CA 2.522 65.645 63.100 0.038 0.000 0.843 697 P CB 0.109 31.818 31.700 0.015 0.000 0.787 698 A N -1.293 121.602 122.820 0.124 0.000 2.121 698 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 698 A C 1.683 179.338 177.584 0.118 0.000 1.154 698 A CA 1.102 53.200 52.037 0.101 0.000 0.679 698 A CB -1.377 17.667 19.000 0.074 0.000 0.795 698 A HN 0.363 nan 8.150 nan 0.000 0.458 699 H N -1.601 117.472 119.070 0.004 0.000 2.551 699 H HA 0.262 4.818 4.556 -0.000 0.000 0.271 699 H C 1.486 176.806 175.328 -0.013 0.000 0.984 699 H CA 0.184 56.231 56.048 -0.002 0.000 1.164 699 H CB 0.382 30.151 29.762 0.012 0.000 1.437 699 H HN 0.621 nan 8.280 nan 0.000 0.550 700 G N 2.303 111.165 108.800 0.103 0.000 2.137 700 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 700 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 700 G C 0.494 175.423 174.900 0.048 0.000 1.002 700 G CA 0.638 45.770 45.100 0.053 0.000 0.702 700 G HN 0.588 nan 8.290 nan 0.000 0.515 701 T N -3.182 111.402 114.554 0.049 0.000 2.831 701 T HA 0.709 5.059 4.350 -0.000 0.000 0.287 701 T C 0.245 174.962 174.700 0.027 0.000 1.070 701 T CA 0.146 62.264 62.100 0.028 0.000 1.010 701 T CB 1.707 70.581 68.868 0.010 0.000 1.264 701 T HN 0.971 nan 8.240 nan 0.000 0.532 702 Q N 0.028 119.852 119.800 0.040 0.000 2.471 702 Q HA 0.197 4.537 4.340 -0.000 0.000 0.223 702 Q C -0.961 175.092 176.000 0.089 0.000 1.045 702 Q CA -0.878 54.971 55.803 0.078 0.000 0.956 702 Q CB 0.459 29.244 28.738 0.079 0.000 1.249 702 Q HN 0.728 nan 8.270 nan 0.000 0.549 703 W N 2.761 124.001 121.300 -0.100 0.000 2.367 703 W HA 0.336 4.996 4.660 -0.000 0.000 0.329 703 W C -1.692 174.748 176.519 -0.132 0.000 1.066 703 W CA -0.908 56.319 57.345 -0.196 0.000 1.435 703 W CB 0.108 29.491 29.460 -0.129 0.000 1.296 703 W HN 0.648 nan 8.180 nan 0.000 0.401 704 D N 4.092 124.562 120.400 0.116 0.000 2.505 704 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 704 D C -0.837 175.457 176.300 -0.010 0.000 1.082 704 D CA -0.210 53.804 54.000 0.024 0.000 0.839 704 D CB 1.928 42.737 40.800 0.015 0.000 1.317 704 D HN 0.402 nan 8.370 nan 0.000 0.497 705 Q N 1.862 121.673 119.800 0.019 0.000 2.426 705 Q HA 0.519 4.859 4.340 -0.000 0.000 0.278 705 Q C -1.953 174.052 176.000 0.009 0.000 1.007 705 Q CA -0.632 55.227 55.803 0.093 0.000 0.850 705 Q CB 1.771 30.771 28.738 0.437 0.000 1.427 705 Q HN 0.495 nan 8.270 nan 0.000 0.391 706 I N 3.490 123.992 120.570 -0.114 0.000 2.499 706 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 706 I C -1.309 174.782 176.117 -0.043 0.000 1.048 706 I CA -0.664 60.478 61.300 -0.263 0.000 1.062 706 I CB 1.988 39.388 38.000 -1.000 0.000 1.238 706 I HN 0.620 nan 8.210 nan 0.000 0.426 707 D N 7.116 127.656 120.400 0.233 0.000 2.732 707 D HA 0.535 5.175 4.640 -0.000 0.000 0.229 707 D C -0.936 175.692 176.300 0.546 0.000 1.152 707 D CA -0.436 53.815 54.000 0.418 0.000 0.854 707 D CB 2.760 43.758 40.800 0.329 0.000 1.590 707 D HN 0.281 nan 8.370 nan 0.000 0.468 708 I N 0.801 121.746 120.570 0.625 0.000 2.382 708 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 708 I C -0.337 175.936 176.117 0.260 0.000 1.002 708 I CA -0.499 61.113 61.300 0.519 0.000 1.135 708 I CB 1.606 40.019 38.000 0.688 0.000 1.288 708 I HN 0.100 nan 8.210 nan 0.000 0.448 709 Q N 5.773 125.568 119.800 -0.010 0.000 2.340 709 Q HA 0.519 4.859 4.340 -0.000 0.000 0.268 709 Q C -1.514 174.258 176.000 -0.381 0.000 1.031 709 Q CA -0.708 55.067 55.803 -0.047 0.000 0.804 709 Q CB 2.940 31.728 28.738 0.084 0.000 1.286 709 Q HN 0.436 nan 8.270 nan 0.000 0.448 710 F N 2.638 122.537 119.950 -0.084 0.000 2.361 710 F HA 0.338 4.865 4.527 -0.000 0.000 0.364 710 F C -0.098 175.546 175.800 -0.260 0.000 1.117 710 F CA -0.729 57.163 58.000 -0.181 0.000 1.071 710 F CB 0.719 39.608 39.000 -0.186 0.000 1.188 710 F HN 0.236 nan 8.300 nan 0.000 0.464 711 L N 3.612 124.724 121.223 -0.185 0.000 2.369 711 L HA 0.238 4.578 4.340 -0.000 0.000 0.279 711 L C 1.552 178.270 176.870 -0.254 0.000 1.108 711 L CA -0.190 54.443 54.840 -0.344 0.000 0.852 711 L CB 0.636 42.432 42.059 -0.439 0.000 1.169 711 L HN 0.920 nan 8.230 nan 0.000 0.452 712 G N 3.349 111.976 108.800 -0.288 0.000 2.479 712 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 712 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 712 G C 1.490 176.279 174.900 -0.186 0.000 1.115 712 G CA 0.742 45.711 45.100 -0.218 0.000 0.757 712 G HN 0.866 nan 8.290 nan 0.000 0.560 713 K N -0.629 119.641 120.400 -0.216 0.000 2.283 713 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 713 K C 0.152 176.669 176.600 -0.140 0.000 1.048 713 K CA 1.282 57.465 56.287 -0.172 0.000 0.948 713 K CB 0.293 32.679 32.500 -0.191 0.000 0.742 713 K HN 0.172 nan 8.250 nan 0.000 0.458 714 D N 0.748 121.062 120.400 -0.144 0.000 2.445 714 D HA 0.004 4.644 4.640 -0.000 0.000 0.236 714 D C -0.293 175.943 176.300 -0.106 0.000 1.315 714 D CA -0.385 53.545 54.000 -0.117 0.000 0.924 714 D CB 1.034 41.764 40.800 -0.117 0.000 1.447 714 D HN 0.171 nan 8.370 nan 0.000 0.532 715 T N -0.884 113.618 114.554 -0.088 0.000 3.284 715 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 715 T C 1.439 176.094 174.700 -0.076 0.000 1.144 715 T CA 0.780 62.844 62.100 -0.060 0.000 1.021 715 T CB -0.393 68.429 68.868 -0.076 0.000 0.984 715 T HN 0.312 nan 8.240 nan 0.000 0.545 716 T N -1.697 112.792 114.554 -0.108 0.000 3.129 716 T HA 0.304 4.654 4.350 -0.000 0.000 0.251 716 T C 0.402 174.977 174.700 -0.208 0.000 1.117 716 T CA -0.298 61.704 62.100 -0.164 0.000 1.034 716 T CB -0.082 68.713 68.868 -0.123 0.000 0.968 716 T HN 0.394 nan 8.240 nan 0.000 0.526 717 K N -0.036 120.262 120.400 -0.169 0.000 2.444 717 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 717 K C -1.756 174.708 176.600 -0.226 0.000 0.993 717 K CA -1.002 55.159 56.287 -0.211 0.000 0.847 717 K CB 3.099 35.480 32.500 -0.199 0.000 1.340 717 K HN -0.006 nan 8.250 nan 0.000 0.446 718 V N 0.987 120.672 119.914 -0.382 0.000 2.876 718 V HA 0.330 4.450 4.120 -0.000 0.000 0.312 718 V C -1.520 174.145 176.094 -0.716 0.000 1.085 718 V CA -0.539 61.394 62.300 -0.613 0.000 0.945 718 V CB 2.050 33.436 31.823 -0.730 0.000 1.017 718 V HN 0.782 nan 8.190 nan 0.000 0.428 719 Q N 4.202 123.632 119.800 -0.616 0.000 2.322 719 Q HA 0.541 4.881 4.340 -0.000 0.000 0.265 719 Q C -1.739 174.030 176.000 -0.385 0.000 0.985 719 Q CA -0.453 55.072 55.803 -0.464 0.000 0.849 719 Q CB 1.474 30.123 28.738 -0.148 0.000 1.274 719 Q HN 0.718 nan 8.270 nan 0.000 0.449 720 F N 2.631 122.372 119.950 -0.349 0.000 2.470 720 F HA 0.580 5.107 4.527 -0.000 0.000 0.329 720 F C 0.553 176.185 175.800 -0.280 0.000 1.072 720 F CA -0.900 56.811 58.000 -0.483 0.000 0.989 720 F CB 1.829 40.069 39.000 -1.267 0.000 1.193 720 F HN 0.590 nan 8.300 nan 0.000 0.481 721 N N 0.827 119.640 118.700 0.188 0.000 3.227 721 N HA 0.426 5.166 4.740 -0.000 0.000 0.241 721 N C -2.033 173.762 175.510 0.474 0.000 1.480 721 N CA -0.799 52.389 53.050 0.229 0.000 0.886 721 N CB 1.823 40.380 38.487 0.117 0.000 1.406 721 N HN 0.585 nan 8.380 nan 0.000 0.514 722 Y N -1.809 118.609 120.300 0.198 0.000 2.641 722 Y HA 0.684 5.234 4.550 -0.000 0.000 0.333 722 Y C -2.025 173.924 175.900 0.082 0.000 1.174 722 Y CA -1.001 57.189 58.100 0.150 0.000 1.057 722 Y CB 0.815 39.295 38.460 0.033 0.000 1.322 722 Y HN 0.384 nan 8.280 nan 0.000 0.457 723 Y N 0.354 120.640 120.300 -0.024 0.000 2.462 723 Y HA 0.733 5.283 4.550 -0.000 0.000 0.346 723 Y C -0.521 175.289 175.900 -0.151 0.000 0.976 723 Y CA -0.980 56.943 58.100 -0.296 0.000 1.044 723 Y CB 2.904 40.838 38.460 -0.876 0.000 1.230 723 Y HN 0.757 nan 8.280 nan 0.000 0.455 724 T N 3.083 117.652 114.554 0.025 0.000 2.881 724 T HA 0.199 4.549 4.350 -0.000 0.000 0.291 724 T C -0.408 174.305 174.700 0.023 0.000 0.990 724 T CA -0.918 61.221 62.100 0.065 0.000 0.976 724 T CB 0.632 69.586 68.868 0.144 0.000 0.970 724 T HN 0.658 nan 8.240 nan 0.000 0.438 725 N N 2.053 120.779 118.700 0.044 0.000 2.727 725 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 725 N C 1.091 176.630 175.510 0.047 0.000 1.048 725 N CA 1.907 54.994 53.050 0.061 0.000 0.714 725 N CB -1.247 37.273 38.487 0.056 0.000 0.959 725 N HN 1.347 nan 8.380 nan 0.000 0.544 726 G N -2.599 106.198 108.800 -0.004 0.000 2.168 726 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 726 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 726 G C -0.015 174.814 174.900 -0.118 0.000 0.977 726 G CA 0.474 45.540 45.100 -0.057 0.000 0.659 726 G HN 0.801 nan 8.290 nan 0.000 0.533 727 V N 0.598 120.422 119.914 -0.150 0.000 2.347 727 V HA 0.752 4.872 4.120 -0.000 0.000 0.280 727 V C 1.091 176.826 176.094 -0.598 0.000 1.021 727 V CA 0.261 62.401 62.300 -0.267 0.000 0.847 727 V CB 1.039 32.761 31.823 -0.169 0.000 0.990 727 V HN 0.558 nan 8.190 nan 0.000 0.444 728 G N 2.747 110.872 108.800 -1.124 0.000 3.434 728 G HA2 0.557 4.517 3.960 -0.000 0.000 0.197 728 G HA3 0.557 4.517 3.960 -0.000 0.000 0.197 728 G C 0.876 174.923 174.900 -1.421 0.000 1.559 728 G CA 0.064 44.104 45.100 -1.766 0.000 0.852 728 G HN 1.641 nan 8.290 nan 0.000 0.682 729 G N -0.983 107.181 108.800 -1.060 0.000 2.198 729 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 729 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 729 G C 0.260 174.722 174.900 -0.730 0.000 1.042 729 G CA 0.951 45.606 45.100 -0.742 0.000 0.791 729 G HN 0.884 nan 8.290 nan 0.000 0.502 730 H N -0.630 118.167 119.070 -0.455 0.000 2.512 730 H HA 0.368 4.924 4.556 -0.000 0.000 0.276 730 H C 0.637 175.845 175.328 -0.201 0.000 1.126 730 H CA -0.421 55.422 56.048 -0.342 0.000 1.060 730 H CB 0.512 29.904 29.762 -0.616 0.000 1.646 730 H HN 0.434 nan 8.280 nan 0.000 0.571 731 E N 2.041 122.152 120.200 -0.149 0.000 2.529 731 E HA 0.045 4.395 4.350 -0.000 0.000 0.259 731 E C 0.080 176.588 176.600 -0.153 0.000 0.966 731 E CA 0.440 56.760 56.400 -0.134 0.000 0.937 731 E CB 0.426 30.034 29.700 -0.153 0.000 0.923 731 E HN 0.117 nan 8.360 nan 0.000 0.468 732 K N 2.051 122.311 120.400 -0.233 0.000 2.541 732 K HA 0.379 4.699 4.320 -0.000 0.000 0.250 732 K C -1.845 174.502 176.600 -0.422 0.000 0.950 732 K CA -0.675 55.390 56.287 -0.370 0.000 0.805 732 K CB 1.279 33.356 32.500 -0.705 0.000 1.166 732 K HN 0.265 nan 8.250 nan 0.000 0.430 733 V N 5.732 125.442 119.914 -0.340 0.000 2.394 733 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 733 V C -0.314 175.575 176.094 -0.343 0.000 1.031 733 V CA -0.779 61.315 62.300 -0.344 0.000 0.881 733 V CB 1.213 32.905 31.823 -0.218 0.000 0.982 733 V HN 0.639 nan 8.190 nan 0.000 0.451 734 I N 3.195 123.511 120.570 -0.424 0.000 2.465 734 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 734 I C 0.357 176.321 176.117 -0.254 0.000 1.014 734 I CA -0.236 60.876 61.300 -0.314 0.000 1.093 734 I CB 2.188 39.978 38.000 -0.350 0.000 1.267 734 I HN 0.511 nan 8.210 nan 0.000 0.431 735 S N 6.122 121.719 115.700 -0.172 0.000 2.499 735 S HA 0.351 4.821 4.470 -0.000 0.000 0.275 735 S C 1.391 175.887 174.600 -0.172 0.000 1.257 735 S CA -0.494 57.608 58.200 -0.162 0.000 1.050 735 S CB 1.053 64.186 63.200 -0.111 0.000 0.937 735 S HN 0.433 nan 8.310 nan 0.000 0.490 736 L N 2.456 123.506 121.223 -0.288 0.000 2.270 736 L HA 0.198 4.538 4.340 -0.000 0.000 0.210 736 L C 1.893 178.564 176.870 -0.332 0.000 1.104 736 L CA 0.580 55.152 54.840 -0.447 0.000 0.804 736 L CB -0.501 40.912 42.059 -1.077 0.000 0.937 736 L HN 0.981 nan 8.230 nan 0.000 0.450 737 G N 0.212 108.880 108.800 -0.220 0.000 2.141 737 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 737 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 737 G C 0.068 175.047 174.900 0.132 0.000 0.982 737 G CA 0.166 45.267 45.100 0.002 0.000 0.662 737 G HN 0.377 nan 8.290 nan 0.000 0.527 738 F N -2.539 117.395 119.950 -0.028 0.000 2.842 738 F HA 0.659 5.186 4.527 -0.000 0.000 0.319 738 F C -1.336 174.439 175.800 -0.041 0.000 1.159 738 F CA -1.408 56.570 58.000 -0.037 0.000 0.902 738 F CB 0.680 39.631 39.000 -0.081 0.000 1.311 738 F HN -0.011 nan 8.300 nan 0.000 0.453 739 D N 1.337 121.877 120.400 0.233 0.000 2.396 739 D HA 0.493 5.133 4.640 -0.000 0.000 0.225 739 D C 0.907 177.356 176.300 0.249 0.000 1.121 739 D CA 0.217 54.283 54.000 0.110 0.000 0.853 739 D CB 1.806 42.647 40.800 0.068 0.000 1.043 739 D HN 0.898 nan 8.370 nan 0.000 0.500 740 A N 3.036 125.947 122.820 0.151 0.000 2.024 740 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 740 A C 2.000 179.579 177.584 -0.009 0.000 1.164 740 A CA 1.794 53.952 52.037 0.202 0.000 0.643 740 A CB -0.420 18.568 19.000 -0.020 0.000 0.806 740 A HN 0.598 nan 8.150 nan 0.000 0.451 741 S N -0.838 114.818 115.700 -0.073 0.000 2.555 741 S HA 0.011 4.481 4.470 -0.000 0.000 0.230 741 S C 1.363 175.905 174.600 -0.096 0.000 0.978 741 S CA 1.036 59.153 58.200 -0.140 0.000 0.934 741 S CB -0.187 62.943 63.200 -0.118 0.000 0.766 741 S HN 0.603 nan 8.310 nan 0.000 0.533 742 K N 0.795 121.192 120.400 -0.006 0.000 2.374 742 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 742 K C 0.754 177.356 176.600 0.003 0.000 1.023 742 K CA 0.260 56.554 56.287 0.012 0.000 1.103 742 K CB 0.676 33.213 32.500 0.063 0.000 0.848 742 K HN 0.506 nan 8.250 nan 0.000 0.528 743 G N 0.043 108.824 108.800 -0.032 0.000 2.441 743 G HA2 0.325 4.285 3.960 -0.000 0.000 0.294 743 G HA3 0.325 4.285 3.960 -0.000 0.000 0.294 743 G C -1.792 172.990 174.900 -0.197 0.000 1.393 743 G CA -0.983 44.066 45.100 -0.085 0.000 0.796 743 G HN -0.028 nan 8.290 nan 0.000 0.494 744 F N 1.440 121.280 119.950 -0.183 0.000 2.404 744 F HA 0.567 5.094 4.527 -0.000 0.000 0.345 744 F C 1.009 176.605 175.800 -0.340 0.000 1.110 744 F CA -0.043 57.867 58.000 -0.151 0.000 1.130 744 F CB 1.359 40.281 39.000 -0.130 0.000 1.129 744 F HN 0.239 nan 8.300 nan 0.000 0.500 745 H N 0.471 119.560 119.070 0.032 0.000 2.907 745 H HA 0.386 4.942 4.556 -0.000 0.000 0.361 745 H C -0.935 174.232 175.328 -0.269 0.000 1.194 745 H CA -1.039 54.904 56.048 -0.174 0.000 1.152 745 H CB 2.219 31.768 29.762 -0.355 0.000 1.867 745 H HN 0.329 nan 8.280 nan 0.000 0.561 746 T N 2.313 116.747 114.554 -0.200 0.000 2.758 746 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 746 T C -0.753 173.809 174.700 -0.230 0.000 0.981 746 T CA -0.490 61.522 62.100 -0.146 0.000 0.965 746 T CB -0.162 68.746 68.868 0.065 0.000 0.927 746 T HN 0.235 nan 8.240 nan 0.000 0.448 747 Y N 1.185 121.606 120.300 0.202 0.000 2.487 747 Y HA 0.751 5.301 4.550 -0.000 0.000 0.337 747 Y C 0.293 176.343 175.900 0.250 0.000 1.076 747 Y CA -1.071 57.227 58.100 0.331 0.000 1.115 747 Y CB 1.770 40.502 38.460 0.454 0.000 1.235 747 Y HN 0.797 nan 8.280 nan 0.000 0.468 748 A N 2.108 125.230 122.820 0.504 0.000 2.612 748 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 748 A C -1.956 175.902 177.584 0.457 0.000 1.075 748 A CA -0.785 51.469 52.037 0.361 0.000 0.680 748 A CB 0.957 20.123 19.000 0.277 0.000 1.279 748 A HN 0.731 nan 8.150 nan 0.000 0.411 749 F N -0.171 119.981 119.950 0.338 0.000 2.578 749 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 749 F C -0.880 175.076 175.800 0.260 0.000 1.094 749 F CA -0.906 57.128 58.000 0.057 0.000 0.923 749 F CB 1.768 40.447 39.000 -0.536 0.000 1.230 749 F HN 0.415 nan 8.300 nan 0.000 0.450 750 D N 2.940 123.623 120.400 0.471 0.000 2.349 750 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 750 D C -1.794 174.784 176.300 0.463 0.000 1.071 750 D CA -0.086 54.205 54.000 0.484 0.000 0.832 750 D CB 0.856 41.959 40.800 0.504 0.000 1.086 750 D HN 0.649 nan 8.370 nan 0.000 0.504 751 W N 5.858 127.338 121.300 0.300 0.000 2.329 751 W HA 0.413 5.073 4.660 -0.000 0.000 0.312 751 W C -1.274 175.325 176.519 0.134 0.000 1.054 751 W CA -0.638 56.802 57.345 0.158 0.000 1.245 751 W CB 0.549 30.175 29.460 0.277 0.000 1.255 751 W HN 0.248 nan 8.180 nan 0.000 0.436 752 Q N 5.991 125.712 119.800 -0.132 0.000 2.496 752 Q HA 0.349 4.689 4.340 -0.000 0.000 0.286 752 Q C -1.851 173.767 176.000 -0.636 0.000 1.103 752 Q CA -2.042 53.389 55.803 -0.621 0.000 0.813 752 Q CB 1.408 29.544 28.738 -1.003 0.000 1.444 752 Q HN 0.155 nan 8.270 nan 0.000 0.443 753 P HA -0.122 nan 4.420 nan 0.000 0.216 753 P C 0.822 177.994 177.300 -0.212 0.000 1.150 753 P CA 1.722 64.499 63.100 -0.537 0.000 0.837 753 P CB 0.229 31.603 31.700 -0.542 0.000 0.786 754 G N -3.085 105.567 108.800 -0.248 0.000 2.986 754 G HA2 0.204 4.164 3.960 -0.000 0.000 0.213 754 G HA3 0.204 4.164 3.960 -0.000 0.000 0.213 754 G C -0.199 174.735 174.900 0.057 0.000 1.156 754 G CA 0.188 45.252 45.100 -0.059 0.000 0.763 754 G HN 0.332 nan 8.290 nan 0.000 0.547 755 Y N -2.200 118.086 120.300 -0.024 0.000 2.702 755 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 755 Y C -1.662 174.202 175.900 -0.059 0.000 1.203 755 Y CA -2.506 55.562 58.100 -0.053 0.000 1.072 755 Y CB 0.725 39.159 38.460 -0.043 0.000 1.327 755 Y HN -0.130 nan 8.280 nan 0.000 0.456 756 I N 2.375 122.979 120.570 0.057 0.000 2.465 756 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 756 I C -0.980 175.032 176.117 -0.176 0.000 1.014 756 I CA -0.900 60.276 61.300 -0.208 0.000 1.093 756 I CB 2.162 39.652 38.000 -0.851 0.000 1.267 756 I HN 0.530 nan 8.210 nan 0.000 0.431 757 K N 5.946 126.299 120.400 -0.079 0.000 2.376 757 K HA 0.463 4.783 4.320 -0.000 0.000 0.257 757 K C -1.502 174.985 176.600 -0.189 0.000 0.939 757 K CA -0.640 55.584 56.287 -0.104 0.000 0.809 757 K CB 2.093 34.561 32.500 -0.053 0.000 1.121 757 K HN 0.448 nan 8.250 nan 0.000 0.425 758 W N 2.745 123.885 121.300 -0.267 0.000 2.512 758 W HA 0.357 5.017 4.660 -0.000 0.000 0.335 758 W C -0.431 175.905 176.519 -0.306 0.000 1.088 758 W CA -0.551 56.640 57.345 -0.257 0.000 1.236 758 W CB 1.213 30.148 29.460 -0.876 0.000 1.307 758 W HN 0.483 nan 8.180 nan 0.000 0.567 759 Y N 0.100 120.618 120.300 0.364 0.000 2.553 759 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 759 Y C -0.257 175.869 175.900 0.376 0.000 1.019 759 Y CA -1.126 57.169 58.100 0.325 0.000 1.032 759 Y CB 1.852 40.453 38.460 0.235 0.000 1.284 759 Y HN -0.075 nan 8.280 nan 0.000 0.466 760 V N 2.241 122.444 119.914 0.480 0.000 2.525 760 V HA 0.257 4.377 4.120 -0.000 0.000 0.299 760 V C -0.843 175.398 176.094 0.245 0.000 1.034 760 V CA -1.216 61.294 62.300 0.348 0.000 0.863 760 V CB 1.472 33.539 31.823 0.407 0.000 0.999 760 V HN 0.920 nan 8.190 nan 0.000 0.423 761 D N 4.267 124.744 120.400 0.129 0.000 2.701 761 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 761 D C 1.386 177.777 176.300 0.151 0.000 1.155 761 D CA 1.809 55.879 54.000 0.116 0.000 0.649 761 D CB -0.978 39.886 40.800 0.105 0.000 1.050 761 D HN 1.457 nan 8.370 nan 0.000 0.425 762 G N -2.195 106.716 108.800 0.185 0.000 2.184 762 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 762 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 762 G C 0.440 175.523 174.900 0.304 0.000 0.975 762 G CA 0.343 45.537 45.100 0.156 0.000 0.642 762 G HN 0.613 nan 8.290 nan 0.000 0.536 763 V N 1.805 121.926 119.914 0.344 0.000 2.432 763 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 763 V C 0.826 177.148 176.094 0.379 0.000 1.043 763 V CA -0.610 61.885 62.300 0.325 0.000 0.925 763 V CB 1.514 33.478 31.823 0.234 0.000 0.985 763 V HN 0.478 nan 8.190 nan 0.000 0.466 764 L N 6.972 128.367 121.223 0.286 0.000 2.477 764 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 764 L C 1.029 177.932 176.870 0.054 0.000 1.157 764 L CA 0.887 55.694 54.840 -0.056 0.000 0.889 764 L CB 0.223 42.236 42.059 -0.076 0.000 1.158 764 L HN 0.531 nan 8.230 nan 0.000 0.473 765 K N 3.022 123.477 120.400 0.092 0.000 2.399 765 K HA 0.211 4.531 4.320 -0.000 0.000 0.196 765 K C -0.362 176.426 176.600 0.314 0.000 1.103 765 K CA 0.089 56.516 56.287 0.234 0.000 0.986 765 K CB 0.283 33.010 32.500 0.378 0.000 0.952 765 K HN 0.745 nan 8.250 nan 0.000 0.541 766 H N -0.785 118.378 119.070 0.155 0.000 3.121 766 H HA 0.355 4.911 4.556 -0.000 0.000 0.337 766 H C -1.634 173.851 175.328 0.261 0.000 1.198 766 H CA -0.302 55.864 56.048 0.197 0.000 1.274 766 H CB 1.470 31.369 29.762 0.230 0.000 1.954 766 H HN -0.145 nan 8.280 nan 0.000 0.531 767 T N 2.915 117.261 114.554 -0.347 0.000 2.886 767 T HA 0.807 5.157 4.350 -0.000 0.000 0.292 767 T C -0.980 173.538 174.700 -0.302 0.000 1.012 767 T CA -0.154 61.827 62.100 -0.199 0.000 0.982 767 T CB 1.379 70.170 68.868 -0.127 0.000 1.018 767 T HN 0.754 nan 8.240 nan 0.000 0.451 768 A N 1.369 124.158 122.820 -0.052 0.000 2.365 768 A HA 0.773 5.093 4.320 -0.000 0.000 0.318 768 A C 0.864 178.450 177.584 0.003 0.000 1.091 768 A CA -0.604 51.441 52.037 0.014 0.000 0.763 768 A CB 1.141 20.221 19.000 0.134 0.000 1.248 768 A HN 0.908 nan 8.150 nan 0.000 0.442 769 T N -1.598 112.977 114.554 0.035 0.000 2.969 769 T HA 0.502 4.852 4.350 -0.000 0.000 0.258 769 T C 0.702 175.433 174.700 0.052 0.000 0.962 769 T CA 0.768 62.896 62.100 0.048 0.000 0.903 769 T CB -0.073 68.830 68.868 0.058 0.000 1.177 769 T HN 1.407 nan 8.240 nan 0.000 0.511 770 A N 2.194 125.063 122.820 0.082 0.000 2.328 770 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 770 A C 0.391 178.055 177.584 0.134 0.000 1.160 770 A CA -0.551 51.548 52.037 0.103 0.000 0.818 770 A CB -0.279 18.793 19.000 0.121 0.000 1.087 770 A HN 0.387 nan 8.150 nan 0.000 0.504 771 N N 0.716 119.488 118.700 0.120 0.000 2.688 771 N HA -0.129 4.611 4.740 -0.000 0.000 0.258 771 N C -0.247 175.371 175.510 0.180 0.000 1.016 771 N CA 0.691 53.829 53.050 0.146 0.000 0.747 771 N CB -0.907 37.679 38.487 0.166 0.000 0.895 771 N HN 0.564 nan 8.380 nan 0.000 0.543 772 I N 0.680 121.312 120.570 0.102 0.000 2.588 772 I HA 0.130 4.300 4.170 -0.000 0.000 0.283 772 I C -1.416 174.815 176.117 0.190 0.000 1.119 772 I CA -1.748 59.584 61.300 0.054 0.000 1.419 772 I CB -0.330 37.709 38.000 0.065 0.000 1.394 772 I HN -0.027 nan 8.210 nan 0.000 0.562 773 P HA 0.046 nan 4.420 nan 0.000 0.267 773 P C 0.245 177.861 177.300 0.527 0.000 1.200 773 P CA 0.128 63.371 63.100 0.238 0.000 0.772 773 P CB 0.518 32.177 31.700 -0.069 0.000 0.855 774 S N -1.429 114.492 115.700 0.367 0.000 2.787 774 S HA 0.138 4.608 4.470 -0.000 0.000 0.255 774 S C 0.197 174.882 174.600 0.142 0.000 1.051 774 S CA -0.176 58.180 58.200 0.260 0.000 1.124 774 S CB -0.421 62.894 63.200 0.192 0.000 1.104 774 S HN 0.320 nan 8.310 nan 0.000 0.623 775 T N 5.059 119.743 114.554 0.215 0.000 2.749 775 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 775 T C -2.904 171.920 174.700 0.207 0.000 0.970 775 T CA -1.307 60.870 62.100 0.128 0.000 0.980 775 T CB 1.250 70.164 68.868 0.076 0.000 0.924 775 T HN 0.085 nan 8.240 nan 0.000 0.456 776 P HA 0.364 nan 4.420 nan 0.000 0.266 776 P C 0.127 177.508 177.300 0.136 0.000 1.195 776 P CA 0.075 63.275 63.100 0.167 0.000 0.768 776 P CB 0.550 32.259 31.700 0.016 0.000 0.838 777 G N 1.277 110.190 108.800 0.189 0.000 2.798 777 G HA2 0.525 4.485 3.960 -0.000 0.000 0.286 777 G HA3 0.525 4.485 3.960 -0.000 0.000 0.286 777 G C -1.291 173.712 174.900 0.171 0.000 1.389 777 G CA -0.869 44.294 45.100 0.104 0.000 0.894 777 G HN 0.273 nan 8.290 nan 0.000 0.488 778 K N -0.334 120.157 120.400 0.152 0.000 2.118 778 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 778 K C -0.304 176.360 176.600 0.107 0.000 1.000 778 K CA -0.317 56.064 56.287 0.156 0.000 0.929 778 K CB 1.886 34.465 32.500 0.131 0.000 1.021 778 K HN 0.254 nan 8.250 nan 0.000 0.463 779 I N 3.384 124.022 120.570 0.112 0.000 2.395 779 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 779 I C -0.005 176.088 176.117 -0.039 0.000 1.023 779 I CA 0.140 61.458 61.300 0.029 0.000 1.350 779 I CB 0.558 38.680 38.000 0.204 0.000 1.409 779 I HN 0.381 nan 8.210 nan 0.000 0.507 780 M N 6.951 126.308 119.600 -0.405 0.000 2.550 780 M HA 0.576 5.056 4.480 -0.000 0.000 0.292 780 M C -1.198 174.846 176.300 -0.428 0.000 1.221 780 M CA -0.589 54.412 55.300 -0.498 0.000 0.873 780 M CB 2.832 34.827 32.600 -1.009 0.000 1.727 780 M HN 0.427 nan 8.290 nan 0.000 0.459 781 M N 2.660 122.199 119.600 -0.102 0.000 2.326 781 M HA 0.464 4.944 4.480 -0.000 0.000 0.292 781 M C -1.199 175.202 176.300 0.168 0.000 1.081 781 M CA -0.593 54.758 55.300 0.086 0.000 0.919 781 M CB 2.345 34.756 32.600 -0.314 0.000 1.634 781 M HN 0.772 nan 8.290 nan 0.000 0.451 782 N N 2.463 121.433 118.700 0.450 0.000 2.525 782 N HA 0.842 5.582 4.740 -0.000 0.000 0.270 782 N C -2.152 173.710 175.510 0.588 0.000 1.321 782 N CA -0.942 52.395 53.050 0.478 0.000 0.797 782 N CB 1.743 40.527 38.487 0.495 0.000 1.529 782 N HN 0.589 nan 8.380 nan 0.000 0.491 783 L N 0.256 121.838 121.223 0.599 0.000 2.438 783 L HA 0.847 5.187 4.340 -0.000 0.000 0.270 783 L C -1.859 175.290 176.870 0.465 0.000 0.972 783 L CA -0.303 54.758 54.840 0.370 0.000 0.831 783 L CB 1.071 43.257 42.059 0.212 0.000 1.273 783 L HN 0.802 nan 8.230 nan 0.000 0.405 784 W N 3.358 124.693 121.300 0.060 0.000 3.153 784 W HA 0.421 5.081 4.660 -0.000 0.000 0.316 784 W C -1.663 174.684 176.519 -0.286 0.000 1.255 784 W CA -0.755 56.543 57.345 -0.078 0.000 1.192 784 W CB 0.925 30.427 29.460 0.070 0.000 1.400 784 W HN 0.732 nan 8.180 nan 0.000 0.568 785 N N 1.236 119.813 118.700 -0.205 0.000 2.430 785 N HA 0.512 5.252 4.740 -0.000 0.000 0.292 785 N C -0.157 175.291 175.510 -0.104 0.000 1.051 785 N CA -0.273 52.462 53.050 -0.524 0.000 0.917 785 N CB 2.252 40.019 38.487 -1.200 0.000 1.164 785 N HN 0.682 nan 8.380 nan 0.000 0.484 786 G N -0.506 108.205 108.800 -0.149 0.000 2.477 786 G HA2 0.482 4.442 3.960 -0.000 0.000 0.304 786 G HA3 0.482 4.442 3.960 -0.000 0.000 0.304 786 G C -0.838 174.076 174.900 0.024 0.000 1.175 786 G CA -0.329 44.814 45.100 0.072 0.000 0.907 786 G HN 0.645 nan 8.290 nan 0.000 0.509 787 T N -2.326 112.269 114.554 0.068 0.000 2.916 787 T HA 0.518 4.868 4.350 -0.000 0.000 0.305 787 T C 0.835 175.577 174.700 0.069 0.000 1.119 787 T CA 1.076 63.210 62.100 0.056 0.000 1.008 787 T CB 0.949 69.849 68.868 0.054 0.000 1.129 787 T HN 2.160 nan 8.240 nan 0.000 0.480 788 G N 1.318 110.154 108.800 0.059 0.000 2.184 788 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.264 788 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.264 788 G C 0.448 175.397 174.900 0.080 0.000 0.975 788 G CA 0.747 45.883 45.100 0.060 0.000 0.642 788 G HN 1.844 nan 8.290 nan 0.000 0.536 789 V N -3.169 116.810 119.914 0.109 0.000 2.771 789 V HA 0.476 4.596 4.120 -0.000 0.000 0.355 789 V C 1.081 177.257 176.094 0.136 0.000 1.289 789 V CA 0.367 62.772 62.300 0.174 0.000 1.231 789 V CB 0.599 32.635 31.823 0.355 0.000 1.396 789 V HN -0.029 nan 8.190 nan 0.000 0.628 790 D N 1.390 121.832 120.400 0.070 0.000 2.123 790 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 790 D C 1.570 177.892 176.300 0.036 0.000 0.992 790 D CA 1.974 55.992 54.000 0.030 0.000 0.833 790 D CB 0.103 40.911 40.800 0.014 0.000 0.954 790 D HN 0.490 nan 8.370 nan 0.000 0.455 791 D N -1.050 119.390 120.400 0.066 0.000 2.219 791 D HA -0.108 4.531 4.640 -0.000 0.000 0.205 791 D C 1.709 178.083 176.300 0.123 0.000 0.970 791 D CA 0.397 54.435 54.000 0.064 0.000 0.851 791 D CB -0.105 40.726 40.800 0.053 0.000 0.943 791 D HN 0.326 nan 8.370 nan 0.000 0.488 792 W N 0.609 121.875 121.300 -0.056 0.000 2.488 792 W HA 0.125 4.785 4.660 -0.000 0.000 0.304 792 W C 1.501 177.965 176.519 -0.091 0.000 1.175 792 W CA 0.762 58.066 57.345 -0.069 0.000 1.365 792 W CB -0.341 29.085 29.460 -0.057 0.000 1.131 792 W HN -0.144 nan 8.180 nan 0.000 0.520 793 L N 0.644 121.716 121.223 -0.251 0.000 2.616 793 L HA 0.386 4.725 4.340 -0.000 0.000 0.229 793 L C 1.073 177.776 176.870 -0.278 0.000 1.110 793 L CA 0.397 54.941 54.840 -0.492 0.000 0.884 793 L CB -0.892 40.823 42.059 -0.573 0.000 1.115 793 L HN 0.112 nan 8.230 nan 0.000 0.481 794 G N 0.633 109.344 108.800 -0.148 0.000 2.787 794 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.685 794 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.685 794 G C -0.310 174.539 174.900 -0.085 0.000 1.437 794 G CA -0.220 44.818 45.100 -0.104 0.000 0.872 794 G HN 0.093 nan 8.290 nan 0.000 0.566 795 S N -0.335 115.331 115.700 -0.058 0.000 2.528 795 S HA 0.489 4.959 4.470 -0.000 0.000 0.277 795 S C 0.208 174.790 174.600 -0.030 0.000 1.297 795 S CA -0.321 57.856 58.200 -0.037 0.000 1.052 795 S CB 0.316 63.493 63.200 -0.037 0.000 0.917 795 S HN 1.284 nan 8.310 nan 0.000 0.492 796 Y N 5.134 125.330 120.300 -0.173 0.000 2.411 796 Y HA 0.255 4.805 4.550 -0.000 0.000 0.333 796 Y C 1.051 176.834 175.900 -0.195 0.000 1.186 796 Y CA -0.386 57.578 58.100 -0.226 0.000 1.381 796 Y CB 0.526 38.800 38.460 -0.310 0.000 1.273 796 Y HN 0.813 nan 8.280 nan 0.000 0.546 797 N N 2.568 120.819 118.700 -0.749 0.000 2.275 797 N HA 0.184 4.924 4.740 -0.000 0.000 0.236 797 N C 0.916 175.957 175.510 -0.781 0.000 1.154 797 N CA 0.209 52.900 53.050 -0.598 0.000 0.866 797 N CB 0.227 38.526 38.487 -0.313 0.000 1.093 797 N HN 0.962 nan 8.380 nan 0.000 0.515 798 G N -0.690 107.136 108.800 -1.623 0.000 2.168 798 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 798 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 798 G C 0.336 175.004 174.900 -0.385 0.000 0.977 798 G CA 0.172 44.723 45.100 -0.914 0.000 0.659 798 G HN 0.869 nan 8.290 nan 0.000 0.533 799 A N 0.021 122.594 122.820 -0.412 0.000 2.520 799 A HA 0.579 4.899 4.320 -0.000 0.000 0.245 799 A C 0.480 178.080 177.584 0.027 0.000 1.072 799 A CA 1.040 53.011 52.037 -0.111 0.000 0.761 799 A CB -0.017 18.930 19.000 -0.089 0.000 1.004 799 A HN 2.052 nan 8.150 nan 0.000 0.499 800 N N 1.318 120.030 118.700 0.020 0.000 2.745 800 N HA 0.665 5.405 4.740 -0.000 0.000 0.256 800 N C -3.125 172.375 175.510 -0.016 0.000 1.268 800 N CA -1.249 51.810 53.050 0.016 0.000 0.887 800 N CB 1.253 39.809 38.487 0.114 0.000 1.575 800 N HN 0.388 nan 8.380 nan 0.000 0.496 801 P HA 0.431 nan 4.420 nan 0.000 0.279 801 P C -1.139 175.916 177.300 -0.408 0.000 1.252 801 P CA -0.461 62.490 63.100 -0.248 0.000 0.811 801 P CB 1.148 32.664 31.700 -0.307 0.000 1.035 802 L N 1.419 122.324 121.223 -0.530 0.000 2.354 802 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 802 L C -0.738 175.747 176.870 -0.642 0.000 1.005 802 L CA -0.924 53.650 54.840 -0.443 0.000 0.819 802 L CB 1.581 43.515 42.059 -0.208 0.000 1.311 802 L HN 0.393 nan 8.230 nan 0.000 0.423 803 Y N 0.380 120.654 120.300 -0.042 0.000 2.492 803 Y HA 0.708 5.258 4.550 -0.000 0.000 0.346 803 Y C -0.092 175.756 175.900 -0.087 0.000 0.997 803 Y CA -0.934 57.137 58.100 -0.048 0.000 1.025 803 Y CB 2.188 40.620 38.460 -0.046 0.000 1.263 803 Y HN 0.532 nan 8.280 nan 0.000 0.454 804 A N 2.264 125.145 122.820 0.102 0.000 2.318 804 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 804 A C -0.894 176.657 177.584 -0.056 0.000 1.170 804 A CA -0.697 51.312 52.037 -0.047 0.000 0.810 804 A CB 0.800 19.814 19.000 0.024 0.000 1.198 804 A HN 0.803 nan 8.150 nan 0.000 0.484 805 E N 0.539 120.566 120.200 -0.289 0.000 2.227 805 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 805 E C -1.923 174.504 176.600 -0.288 0.000 0.907 805 E CA -0.438 55.885 56.400 -0.129 0.000 0.786 805 E CB 2.083 31.809 29.700 0.043 0.000 1.191 805 E HN 0.607 nan 8.360 nan 0.000 0.411 806 Y N 0.793 121.123 120.300 0.050 0.000 2.354 806 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 806 Y C 0.433 176.423 175.900 0.149 0.000 1.011 806 Y CA -0.898 57.240 58.100 0.065 0.000 1.099 806 Y CB 1.429 39.776 38.460 -0.189 0.000 1.179 806 Y HN 0.550 nan 8.280 nan 0.000 0.442 807 D N 3.031 123.599 120.400 0.280 0.000 2.183 807 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 807 D C -0.206 176.382 176.300 0.479 0.000 0.962 807 D CA 1.371 55.482 54.000 0.185 0.000 0.849 807 D CB 0.469 41.185 40.800 -0.140 0.000 0.978 807 D HN 0.567 nan 8.370 nan 0.000 0.488 808 W N -1.330 120.204 121.300 0.391 0.000 3.057 808 W HA 0.522 5.182 4.660 -0.000 0.000 0.328 808 W C -2.022 174.588 176.519 0.151 0.000 1.232 808 W CA -0.900 56.484 57.345 0.065 0.000 1.187 808 W CB 0.352 29.742 29.460 -0.116 0.000 1.417 808 W HN -0.405 nan 8.180 nan 0.000 0.569 809 V N 1.825 121.930 119.914 0.319 0.000 2.760 809 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 809 V C -0.612 175.654 176.094 0.287 0.000 1.077 809 V CA -0.847 61.693 62.300 0.400 0.000 0.910 809 V CB 2.024 34.180 31.823 0.554 0.000 1.008 809 V HN 0.506 nan 8.190 nan 0.000 0.424 810 K N 2.932 123.504 120.400 0.287 0.000 2.422 810 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 810 K C -2.233 174.229 176.600 -0.229 0.000 0.933 810 K CA -0.696 55.577 56.287 -0.024 0.000 0.798 810 K CB 2.352 34.983 32.500 0.217 0.000 1.238 810 K HN 0.673 nan 8.250 nan 0.000 0.428 811 Y N 1.464 121.310 120.300 -0.757 0.000 2.373 811 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 811 Y C -1.504 174.155 175.900 -0.401 0.000 0.979 811 Y CA -0.411 57.296 58.100 -0.655 0.000 1.080 811 Y CB 2.173 40.122 38.460 -0.852 0.000 1.190 811 Y HN 0.471 nan 8.280 nan 0.000 0.446 812 T N 5.472 119.417 114.554 -1.016 0.000 2.809 812 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 812 T C -0.290 173.814 174.700 -0.995 0.000 1.015 812 T CA -0.641 60.986 62.100 -0.789 0.000 0.954 812 T CB 0.392 69.026 68.868 -0.391 0.000 0.950 812 T HN 0.745 nan 8.240 nan 0.000 0.450 813 S N 4.478 119.660 115.700 -0.864 0.000 2.596 813 S HA 0.281 4.751 4.470 -0.000 0.000 0.260 813 S C 0.489 174.979 174.600 -0.183 0.000 1.336 813 S CA -0.673 57.291 58.200 -0.394 0.000 0.993 813 S CB 0.392 63.567 63.200 -0.042 0.000 0.923 813 S HN 0.535 nan 8.310 nan 0.000 0.567 814 N N 0.000 118.666 118.700 -0.056 0.000 1.763 814 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 814 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 814 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 814 N HN 0.000 nan 8.380 nan 0.000 0.667