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 2rei_1_A DATA FIRST_RESID 607 DATA SEQUENCE TYIDPETYED PNRAVHQFAK ELDASCIKIE RVIGAGEFGE VCSGRLKLPG DATA SEQUENCE KRDVAVAIKT LKVGYTEKQR RDFLCEASIM GQFDHPNVVH LEGVVTRGKP DATA SEQUENCE VMIVIEFMEN GALDAFLRKH DGQFTVIQLV GMLRGIAAGM RYLADMGYVH DATA SEQUENCE RDLAARNILV NSNLVCKVSD FGLXXXXXXX XXXXXXXXXX XXPVRWTAPE DATA SEQUENCE AIQYRKFTSA SDVWSYGIVM WEVMSYGERP YWDMSNQDVI KAIEEGYRLP DATA SEQUENCE APMDCPAGLH QLMLDCWQKE RAERPKFEQI VGILDKMIRN PNSAHH 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 607 T HA 0.000 nan 4.350 nan 0.000 0.228 607 T C 0.000 174.760 174.700 0.100 0.000 1.109 607 T CA 0.000 62.148 62.100 0.080 0.000 1.349 607 T CB 0.000 68.906 68.868 0.063 0.000 0.612 608 Y N 2.980 123.299 120.300 0.032 0.000 2.632 608 Y HA 0.492 4.882 4.550 -0.266 0.000 0.329 608 Y C -0.349 175.546 175.900 -0.009 0.000 1.174 608 Y CA -0.627 57.482 58.100 0.014 0.000 1.469 608 Y CB 0.053 38.618 38.460 0.175 0.000 1.242 608 Y HN 0.514 nan 8.280 nan 0.000 0.540 609 I N 6.668 126.821 120.570 -0.695 0.000 2.330 609 I HA 0.128 4.136 4.170 -0.270 0.000 0.289 609 I C -0.387 175.138 176.117 -0.985 0.000 1.001 609 I CA -0.873 60.065 61.300 -0.602 0.000 1.193 609 I CB 1.046 38.951 38.000 -0.158 0.000 1.345 609 I HN 0.545 nan 8.210 nan 0.000 0.461 610 D N 9.808 129.750 120.400 -0.762 0.000 2.382 610 D HA 0.071 4.549 4.640 -0.270 0.000 0.259 610 D C -1.425 174.831 176.300 -0.074 0.000 1.224 610 D CA -1.986 51.781 54.000 -0.388 0.000 0.894 610 D CB 1.330 42.082 40.800 -0.079 0.000 1.127 610 D HN 0.259 nan 8.370 nan 0.000 0.487 611 P HA -0.094 nan 4.420 nan 0.000 0.226 611 P C 0.492 177.905 177.300 0.189 0.000 1.153 611 P CA 0.744 63.928 63.100 0.140 0.000 0.777 611 P CB 0.322 32.018 31.700 -0.007 0.000 0.794 612 E N -0.481 119.787 120.200 0.114 0.000 2.494 612 E HA -0.021 4.166 4.350 -0.270 0.000 0.193 612 E C 1.363 178.015 176.600 0.087 0.000 1.074 612 E CA 0.719 57.177 56.400 0.098 0.000 0.867 612 E CB -0.262 29.482 29.700 0.073 0.000 0.924 612 E HN 0.408 nan 8.360 nan 0.000 0.502 613 T N -2.291 112.315 114.554 0.086 0.000 3.067 613 T HA -0.037 4.151 4.350 -0.270 0.000 0.257 613 T C 0.607 175.287 174.700 -0.035 0.000 1.105 613 T CA -0.067 62.033 62.100 -0.000 0.000 1.104 613 T CB -0.224 68.600 68.868 -0.073 0.000 0.925 613 T HN -0.019 nan 8.240 nan 0.000 0.498 614 Y N 2.111 122.407 120.300 -0.007 0.000 2.425 614 Y HA 0.430 4.817 4.550 -0.272 0.000 0.331 614 Y C 2.099 177.999 175.900 -0.000 0.000 1.157 614 Y CA 0.276 58.374 58.100 -0.003 0.000 1.372 614 Y CB 0.460 38.919 38.460 -0.001 0.000 1.253 614 Y HN 0.266 nan 8.280 nan 0.000 0.536 615 E N 2.077 122.349 120.200 0.120 0.000 2.077 615 E HA -0.087 4.101 4.350 -0.270 0.000 0.193 615 E C 0.622 177.278 176.600 0.094 0.000 0.989 615 E CA 1.583 58.031 56.400 0.080 0.000 0.800 615 E CB -0.818 28.912 29.700 0.050 0.000 0.746 615 E HN 0.786 nan 8.360 nan 0.000 0.452 616 D N 0.821 121.296 120.400 0.124 0.000 2.441 616 D HA 0.429 4.907 4.640 -0.270 0.000 0.231 616 D C -1.694 174.643 176.300 0.062 0.000 1.073 616 D CA -0.839 53.211 54.000 0.082 0.000 0.850 616 D CB 1.109 41.949 40.800 0.066 0.000 1.062 616 D HN 0.117 nan 8.370 nan 0.000 0.524 617 P HA -0.127 nan 4.420 nan 0.000 0.221 617 P C 0.948 178.165 177.300 -0.139 0.000 1.150 617 P CA 0.489 63.568 63.100 -0.035 0.000 0.800 617 P CB 0.374 32.071 31.700 -0.006 0.000 0.787 618 N N 0.440 119.075 118.700 -0.109 0.000 2.205 618 N HA -0.173 4.405 4.740 -0.270 0.000 0.186 618 N C 2.161 177.515 175.510 -0.260 0.000 1.015 618 N CA 1.957 54.900 53.050 -0.178 0.000 0.862 618 N CB -1.255 37.199 38.487 -0.056 0.000 0.986 618 N HN 0.228 nan 8.380 nan 0.000 0.429 619 R N 0.848 121.259 120.500 -0.149 0.000 2.148 619 R HA 0.243 4.421 4.340 -0.270 0.000 0.227 619 R C 2.212 178.295 176.300 -0.362 0.000 1.103 619 R CA 1.472 57.491 56.100 -0.135 0.000 0.983 619 R CB -1.283 28.992 30.300 -0.040 0.000 0.874 619 R HN 0.380 nan 8.270 nan 0.000 0.451 620 A N 0.310 122.791 122.820 -0.565 0.000 1.970 620 A HA 0.136 4.293 4.320 -0.270 0.000 0.216 620 A C 2.515 179.902 177.584 -0.328 0.000 1.170 620 A CA 1.272 52.908 52.037 -0.668 0.000 0.645 620 A CB -0.207 18.364 19.000 -0.714 0.000 0.816 620 A HN 0.297 nan 8.150 nan 0.000 0.447 621 V N 0.171 119.870 119.914 -0.359 0.000 2.287 621 V HA -0.272 3.686 4.120 -0.270 0.000 0.248 621 V C 2.375 178.276 176.094 -0.322 0.000 1.053 621 V CA 2.156 64.246 62.300 -0.350 0.000 1.027 621 V CB -1.111 30.414 31.823 -0.496 0.000 0.646 621 V HN 0.661 nan 8.190 nan 0.000 0.447 622 H N -0.733 118.235 119.070 -0.170 0.000 2.495 622 H HA -0.053 4.341 4.556 -0.270 0.000 0.287 622 H C 2.324 177.519 175.328 -0.221 0.000 1.033 622 H CA 1.150 57.102 56.048 -0.159 0.000 1.307 622 H CB -0.082 29.602 29.762 -0.130 0.000 1.401 622 H HN 0.429 nan 8.280 nan 0.000 0.555 623 Q N -0.033 119.600 119.800 -0.278 0.000 2.123 623 Q HA -0.063 4.115 4.340 -0.270 0.000 0.199 623 Q C 0.967 176.608 176.000 -0.599 0.000 0.966 623 Q CA 1.024 56.508 55.803 -0.532 0.000 0.845 623 Q CB 0.171 28.389 28.738 -0.866 0.000 0.907 623 Q HN 0.369 nan 8.270 nan 0.000 0.439 624 F N -1.148 118.710 119.950 -0.153 0.000 2.724 624 F HA 0.383 4.750 4.527 -0.267 0.000 0.306 624 F C 0.426 176.131 175.800 -0.159 0.000 1.100 624 F CA -0.115 57.788 58.000 -0.161 0.000 1.255 624 F CB 0.697 39.569 39.000 -0.213 0.000 1.072 624 F HN -0.158 nan 8.300 nan 0.000 0.589 625 A N 0.860 123.674 122.820 -0.011 0.000 2.343 625 A HA 0.437 4.594 4.320 -0.270 0.000 0.308 625 A C -0.301 177.262 177.584 -0.034 0.000 1.092 625 A CA -0.780 51.228 52.037 -0.049 0.000 0.751 625 A CB 0.804 19.750 19.000 -0.090 0.000 1.203 625 A HN 0.057 nan 8.150 nan 0.000 0.452 626 K N 2.085 122.464 120.400 -0.034 0.000 2.416 626 K HA 0.094 4.252 4.320 -0.270 0.000 0.283 626 K C -0.111 176.485 176.600 -0.008 0.000 1.037 626 K CA 0.052 56.329 56.287 -0.018 0.000 0.995 626 K CB 0.413 32.903 32.500 -0.017 0.000 0.938 626 K HN 0.721 nan 8.250 nan 0.000 0.475 627 E N 4.154 124.359 120.200 0.008 0.000 2.344 627 E HA 0.117 4.305 4.350 -0.270 0.000 0.270 627 E C -0.933 175.668 176.600 0.003 0.000 1.021 627 E CA -0.062 56.347 56.400 0.015 0.000 0.887 627 E CB 0.503 30.211 29.700 0.015 0.000 0.997 627 E HN 0.434 nan 8.360 nan 0.000 0.429 628 L N 3.198 124.424 121.223 0.005 0.000 2.334 628 L HA 0.380 4.557 4.340 -0.270 0.000 0.272 628 L C 0.195 177.069 176.870 0.006 0.000 1.020 628 L CA -1.027 53.816 54.840 0.004 0.000 0.812 628 L CB 1.503 43.564 42.059 0.004 0.000 1.264 628 L HN 0.532 nan 8.230 nan 0.000 0.439 629 D N 1.111 121.513 120.400 0.004 0.000 2.312 629 D HA 0.174 4.652 4.640 -0.270 0.000 0.252 629 D C 0.637 176.941 176.300 0.007 0.000 1.150 629 D CA 0.008 54.010 54.000 0.004 0.000 0.870 629 D CB 2.133 42.934 40.800 0.001 0.000 1.153 629 D HN 0.660 nan 8.370 nan 0.000 0.457 630 A N 3.112 125.938 122.820 0.009 0.000 2.019 630 A HA -0.185 3.972 4.320 -0.270 0.000 0.219 630 A C 2.100 179.689 177.584 0.008 0.000 1.164 630 A CA 1.809 53.852 52.037 0.011 0.000 0.644 630 A CB -0.448 18.561 19.000 0.015 0.000 0.805 630 A HN 0.644 nan 8.150 nan 0.000 0.449 631 S N -1.468 114.235 115.700 0.006 0.000 2.469 631 S HA -0.138 4.170 4.470 -0.270 0.000 0.238 631 S C 1.429 176.030 174.600 0.002 0.000 0.998 631 S CA 1.225 59.427 58.200 0.003 0.000 0.957 631 S CB -1.077 62.124 63.200 0.002 0.000 0.764 631 S HN 0.542 nan 8.310 nan 0.000 0.514 632 C N 1.169 120.471 119.300 0.003 0.000 2.697 632 C HA 0.519 4.817 4.460 -0.270 0.000 0.267 632 C C 0.606 175.597 174.990 0.001 0.000 1.278 632 C CA -0.823 58.196 59.018 0.002 0.000 1.708 632 C CB -1.492 26.250 27.740 0.003 0.000 1.860 632 C HN 0.559 nan 8.230 nan 0.000 0.589 633 I N 1.530 122.101 120.570 0.002 0.000 2.362 633 I HA 0.259 4.266 4.170 -0.270 0.000 0.289 633 I C -0.029 176.086 176.117 -0.004 0.000 0.994 633 I CA -0.043 61.257 61.300 0.000 0.000 1.158 633 I CB 0.923 38.927 38.000 0.007 0.000 1.315 633 I HN 0.025 nan 8.210 nan 0.000 0.451 634 K N 7.013 127.405 120.400 -0.013 0.000 2.265 634 K HA 0.538 4.695 4.320 -0.270 0.000 0.267 634 K C -1.100 175.486 176.600 -0.025 0.000 0.994 634 K CA -0.687 55.589 56.287 -0.017 0.000 0.860 634 K CB 1.128 33.614 32.500 -0.023 0.000 1.099 634 K HN 0.449 nan 8.250 nan 0.000 0.448 635 I N 4.438 124.998 120.570 -0.017 0.000 2.325 635 I HA 0.079 4.087 4.170 -0.270 0.000 0.291 635 I C 0.950 177.052 176.117 -0.024 0.000 1.019 635 I CA 0.271 61.560 61.300 -0.018 0.000 1.302 635 I CB 1.541 39.540 38.000 -0.002 0.000 1.401 635 I HN 0.775 nan 8.210 nan 0.000 0.485 636 E N 4.984 125.159 120.200 -0.042 0.000 2.152 636 E HA 0.280 4.468 4.350 -0.270 0.000 0.195 636 E C 0.249 176.835 176.600 -0.023 0.000 0.934 636 E CA 0.293 56.669 56.400 -0.040 0.000 0.869 636 E CB 0.557 30.215 29.700 -0.070 0.000 0.842 636 E HN 0.444 nan 8.360 nan 0.000 0.472 637 R N 0.396 120.883 120.500 -0.022 0.000 2.707 637 R HA 0.380 4.558 4.340 -0.270 0.000 0.272 637 R C -1.356 174.956 176.300 0.021 0.000 1.011 637 R CA -0.611 55.491 56.100 0.003 0.000 0.893 637 R CB 2.533 32.839 30.300 0.010 0.000 1.233 637 R HN -0.116 nan 8.270 nan 0.000 0.464 638 V N 4.295 124.229 119.914 0.033 0.000 2.488 638 V HA 0.136 4.094 4.120 -0.270 0.000 0.277 638 V C 1.237 177.369 176.094 0.064 0.000 1.046 638 V CA 0.221 62.549 62.300 0.047 0.000 0.986 638 V CB 0.931 32.779 31.823 0.042 0.000 0.989 638 V HN 0.736 nan 8.190 nan 0.000 0.475 639 I N 1.641 122.260 120.570 0.083 0.000 4.227 639 I HA 0.728 4.736 4.170 -0.270 0.000 0.334 639 I C 0.649 176.823 176.117 0.096 0.000 1.341 639 I CA 0.114 61.478 61.300 0.105 0.000 1.123 639 I CB 0.770 38.864 38.000 0.158 0.000 1.097 639 I HN 0.640 nan 8.210 nan 0.000 0.399 640 G N 1.136 109.986 108.800 0.084 0.000 2.466 640 G HA2 0.645 4.442 3.960 -0.270 0.000 0.291 640 G HA3 0.645 4.442 3.960 -0.270 0.000 0.291 640 G C -1.922 173.020 174.900 0.071 0.000 1.460 640 G CA -0.207 44.939 45.100 0.077 0.000 0.791 640 G HN 0.298 nan 8.290 nan 0.000 0.505 641 A N -0.593 122.264 122.820 0.062 0.000 2.305 641 A HA 0.937 5.095 4.320 -0.270 0.000 0.322 641 A C 0.628 178.251 177.584 0.066 0.000 1.187 641 A CA 0.261 52.332 52.037 0.058 0.000 0.825 641 A CB 1.249 20.274 19.000 0.041 0.000 1.164 641 A HN 1.866 nan 8.150 nan 0.000 0.498 642 G N -0.357 108.493 108.800 0.084 0.000 2.601 642 G HA2 0.449 4.247 3.960 -0.270 0.000 0.317 642 G HA3 0.449 4.247 3.960 -0.270 0.000 0.317 642 G C 0.538 175.473 174.900 0.059 0.000 1.246 642 G CA 0.169 45.333 45.100 0.108 0.000 1.012 642 G HN 0.832 nan 8.290 nan 0.000 0.494 643 E N -1.037 119.187 120.200 0.040 0.000 2.160 643 E HA -0.117 4.071 4.350 -0.270 0.000 0.195 643 E C 1.156 177.578 176.600 -0.296 0.000 0.991 643 E CA 1.330 57.631 56.400 -0.165 0.000 0.810 643 E CB -0.101 29.438 29.700 -0.269 0.000 0.742 643 E HN 0.437 nan 8.360 nan 0.000 0.466 644 F N -0.897 119.086 119.950 0.054 0.000 2.717 644 F HA 0.391 4.755 4.527 -0.272 0.000 0.297 644 F C 0.942 176.689 175.800 -0.087 0.000 1.113 644 F CA 0.530 58.519 58.000 -0.019 0.000 1.319 644 F CB 1.708 40.684 39.000 -0.039 0.000 1.097 644 F HN 0.115 nan 8.300 nan 0.000 0.595 645 G N -0.245 108.630 108.800 0.124 0.000 2.320 645 G HA2 0.192 3.989 3.960 -0.270 0.000 0.297 645 G HA3 0.192 3.989 3.960 -0.270 0.000 0.297 645 G C -1.497 173.449 174.900 0.076 0.000 1.344 645 G CA -1.123 44.011 45.100 0.057 0.000 0.851 645 G HN -0.072 nan 8.290 nan 0.000 0.567 646 E N -1.024 119.209 120.200 0.055 0.000 2.415 646 E HA 0.374 4.562 4.350 -0.270 0.000 0.262 646 E C -0.117 176.533 176.600 0.084 0.000 1.038 646 E CA 0.014 56.452 56.400 0.063 0.000 0.921 646 E CB 1.462 31.191 29.700 0.047 0.000 0.950 646 E HN 0.313 nan 8.360 nan 0.000 0.438 647 V N 3.266 123.235 119.914 0.093 0.000 2.459 647 V HA 0.269 4.227 4.120 -0.270 0.000 0.295 647 V C -0.185 175.964 176.094 0.092 0.000 1.029 647 V CA -0.715 61.650 62.300 0.107 0.000 0.874 647 V CB 1.287 33.183 31.823 0.121 0.000 0.985 647 V HN 0.820 nan 8.190 nan 0.000 0.438 648 C N 2.881 122.232 119.300 0.085 0.000 2.719 648 C HA 0.826 5.123 4.460 -0.270 0.000 0.327 648 C C 0.559 175.578 174.990 0.049 0.000 1.238 648 C CA -0.702 58.351 59.018 0.058 0.000 1.727 648 C CB 2.043 29.804 27.740 0.034 0.000 2.256 648 C HN 0.956 nan 8.230 nan 0.000 0.489 649 S N 0.490 116.185 115.700 -0.009 0.000 2.638 649 S HA 0.969 5.276 4.470 -0.270 0.000 0.298 649 S C -0.170 174.317 174.600 -0.190 0.000 1.111 649 S CA 0.189 58.290 58.200 -0.165 0.000 1.027 649 S CB 1.764 64.761 63.200 -0.337 0.000 1.064 649 S HN 1.593 nan 8.310 nan 0.000 0.525 650 G N 0.790 109.428 108.800 -0.271 0.000 2.393 650 G HA2 0.575 4.373 3.960 -0.270 0.000 0.264 650 G HA3 0.575 4.373 3.960 -0.270 0.000 0.264 650 G C -1.774 173.027 174.900 -0.164 0.000 1.221 650 G CA -0.816 44.179 45.100 -0.175 0.000 0.912 650 G HN 1.057 nan 8.290 nan 0.000 0.483 651 R N -1.336 119.111 120.500 -0.088 0.000 2.774 651 R HA 0.833 5.010 4.340 -0.270 0.000 0.272 651 R C -1.915 174.370 176.300 -0.025 0.000 1.000 651 R CA -0.902 55.163 56.100 -0.057 0.000 0.906 651 R CB 2.128 32.398 30.300 -0.050 0.000 1.227 651 R HN 0.846 nan 8.270 nan 0.000 0.468 652 L N 0.855 122.073 121.223 -0.008 0.000 2.362 652 L HA 0.482 4.659 4.340 -0.270 0.000 0.275 652 L C -0.931 175.942 176.870 0.005 0.000 0.998 652 L CA -0.552 54.289 54.840 0.003 0.000 0.820 652 L CB 1.971 44.039 42.059 0.015 0.000 1.270 652 L HN 0.748 nan 8.230 nan 0.000 0.415 653 K N 4.418 124.821 120.400 0.004 0.000 2.285 653 K HA 0.476 4.634 4.320 -0.270 0.000 0.286 653 K C -1.304 175.301 176.600 0.008 0.000 1.072 653 K CA -0.574 55.715 56.287 0.004 0.000 0.913 653 K CB 0.545 33.046 32.500 0.002 0.000 1.067 653 K HN 0.504 nan 8.250 nan 0.000 0.479 654 L N 6.574 127.803 121.223 0.010 0.000 2.325 654 L HA 0.468 4.645 4.340 -0.270 0.000 0.278 654 L C -2.099 174.775 176.870 0.007 0.000 1.023 654 L CA -2.588 52.259 54.840 0.011 0.000 0.811 654 L CB 1.060 43.129 42.059 0.016 0.000 1.249 654 L HN 0.625 nan 8.230 nan 0.000 0.431 655 P HA 0.187 nan 4.420 nan 0.000 0.267 655 P C 0.748 178.050 177.300 0.003 0.000 1.209 655 P CA 0.513 63.616 63.100 0.004 0.000 0.763 655 P CB 0.748 32.450 31.700 0.003 0.000 0.816 656 G N 3.022 111.823 108.800 0.002 0.000 2.267 656 G HA2 -0.255 3.543 3.960 -0.270 0.000 0.257 656 G HA3 -0.255 3.543 3.960 -0.270 0.000 0.257 656 G C 0.169 175.070 174.900 0.002 0.000 0.998 656 G CA 0.152 45.253 45.100 0.001 0.000 0.620 656 G HN 0.577 nan 8.290 nan 0.000 0.529 657 K N 0.769 121.171 120.400 0.003 0.000 2.123 657 K HA 0.756 4.913 4.320 -0.270 0.000 0.248 657 K C 0.783 177.385 176.600 0.004 0.000 0.969 657 K CA -0.232 56.057 56.287 0.003 0.000 0.882 657 K CB 0.878 33.381 32.500 0.005 0.000 1.080 657 K HN 0.540 nan 8.250 nan 0.000 0.441 658 R N 1.489 121.991 120.500 0.004 0.000 2.738 658 R HA 0.009 4.186 4.340 -0.270 0.000 0.268 658 R C -0.208 176.096 176.300 0.007 0.000 1.062 658 R CA -0.088 56.015 56.100 0.005 0.000 1.158 658 R CB -0.542 29.762 30.300 0.006 0.000 1.046 658 R HN 0.653 nan 8.270 nan 0.000 0.493 659 D N 0.623 121.026 120.400 0.006 0.000 2.472 659 D HA 0.155 4.633 4.640 -0.270 0.000 0.237 659 D C -0.132 176.175 176.300 0.011 0.000 1.141 659 D CA 0.172 54.175 54.000 0.005 0.000 0.875 659 D CB 0.925 41.724 40.800 -0.002 0.000 1.192 659 D HN 0.309 nan 8.370 nan 0.000 0.450 660 V N 1.470 121.394 119.914 0.016 0.000 2.439 660 V HA 0.446 4.403 4.120 -0.270 0.000 0.282 660 V C 0.608 176.716 176.094 0.024 0.000 1.039 660 V CA -0.988 61.331 62.300 0.031 0.000 0.913 660 V CB 1.332 33.183 31.823 0.046 0.000 0.983 660 V HN 0.658 nan 8.190 nan 0.000 0.460 661 A N 5.132 127.978 122.820 0.043 0.000 2.409 661 A HA 0.677 4.834 4.320 -0.270 0.000 0.262 661 A C -0.115 177.516 177.584 0.079 0.000 1.113 661 A CA -0.171 51.874 52.037 0.013 0.000 0.790 661 A CB 0.466 19.513 19.000 0.079 0.000 1.046 661 A HN 1.435 nan 8.150 nan 0.000 0.496 662 V N -0.901 119.005 119.914 -0.013 0.000 3.078 662 V HA 0.931 4.889 4.120 -0.270 0.000 0.311 662 V C 0.034 176.174 176.094 0.075 0.000 1.138 662 V CA -0.527 61.822 62.300 0.080 0.000 1.007 662 V CB 1.317 33.168 31.823 0.046 0.000 1.045 662 V HN 1.629 nan 8.190 nan 0.000 0.432 663 A N 3.104 126.046 122.820 0.205 0.000 2.306 663 A HA 0.916 5.074 4.320 -0.270 0.000 0.314 663 A C -0.568 177.081 177.584 0.109 0.000 1.164 663 A CA -0.649 51.505 52.037 0.194 0.000 0.822 663 A CB 0.576 19.729 19.000 0.254 0.000 1.130 663 A HN 0.949 nan 8.150 nan 0.000 0.496 664 I N 2.218 122.843 120.570 0.092 0.000 2.439 664 I HA 0.232 4.239 4.170 -0.270 0.000 0.283 664 I C -0.287 175.899 176.117 0.115 0.000 1.023 664 I CA -0.197 61.153 61.300 0.083 0.000 1.100 664 I CB 1.839 39.871 38.000 0.053 0.000 1.238 664 I HN 0.572 nan 8.210 nan 0.000 0.445 665 K N 4.923 125.416 120.400 0.154 0.000 2.276 665 K HA 0.388 4.546 4.320 -0.270 0.000 0.285 665 K C 0.141 176.914 176.600 0.287 0.000 1.062 665 K CA -0.469 55.962 56.287 0.239 0.000 0.918 665 K CB 1.117 33.791 32.500 0.290 0.000 1.055 665 K HN 0.626 nan 8.250 nan 0.000 0.477 666 T N 0.199 114.839 114.554 0.143 0.000 2.907 666 T HA 0.376 4.563 4.350 -0.270 0.000 0.284 666 T C -0.334 174.188 174.700 -0.296 0.000 1.004 666 T CA -1.021 61.074 62.100 -0.007 0.000 1.063 666 T CB 0.921 69.789 68.868 0.000 0.000 0.992 666 T HN 0.304 nan 8.240 nan 0.000 0.483 667 L N 2.525 123.422 121.223 -0.544 0.000 2.264 667 L HA 0.468 4.646 4.340 -0.270 0.000 0.287 667 L C 0.358 177.109 176.870 -0.199 0.000 1.039 667 L CA -0.520 53.890 54.840 -0.718 0.000 0.829 667 L CB 0.529 41.906 42.059 -1.138 0.000 1.211 667 L HN 0.810 nan 8.230 nan 0.000 0.427 668 K N 3.638 123.998 120.400 -0.066 0.000 2.489 668 K HA 0.085 4.243 4.320 -0.270 0.000 0.278 668 K C -0.184 176.493 176.600 0.128 0.000 1.000 668 K CA -0.222 56.084 56.287 0.033 0.000 1.012 668 K CB 0.797 33.317 32.500 0.034 0.000 0.903 668 K HN 0.577 nan 8.250 nan 0.000 0.485 669 V N 4.114 124.085 119.914 0.095 0.000 2.843 669 V HA 0.063 4.021 4.120 -0.270 0.000 0.305 669 V C 1.127 177.215 176.094 -0.010 0.000 1.120 669 V CA 2.174 64.506 62.300 0.053 0.000 1.254 669 V CB 0.390 32.218 31.823 0.008 0.000 0.901 669 V HN 1.126 nan 8.190 nan 0.000 0.503 670 G N 3.879 112.587 108.800 -0.152 0.000 2.141 670 G HA2 -0.248 3.550 3.960 -0.270 0.000 0.231 670 G HA3 -0.248 3.550 3.960 -0.270 0.000 0.231 670 G C -0.163 174.678 174.900 -0.098 0.000 0.984 670 G CA 0.178 45.193 45.100 -0.141 0.000 0.660 670 G HN 1.791 nan 8.290 nan 0.000 0.525 671 Y N 1.647 121.944 120.300 -0.005 0.000 2.578 671 Y HA 0.539 4.928 4.550 -0.270 0.000 0.339 671 Y C 1.073 176.985 175.900 0.020 0.000 1.231 671 Y CA -0.487 57.619 58.100 0.010 0.000 1.461 671 Y CB -0.077 38.377 38.460 -0.010 0.000 1.323 671 Y HN 0.458 nan 8.280 nan 0.000 0.590 672 T N -0.911 113.778 114.554 0.225 0.000 2.754 672 T HA 0.156 4.343 4.350 -0.270 0.000 0.286 672 T C 0.733 175.587 174.700 0.257 0.000 0.997 672 T CA -0.097 62.102 62.100 0.165 0.000 0.982 672 T CB 1.085 70.024 68.868 0.119 0.000 1.027 672 T HN 0.805 nan 8.240 nan 0.000 0.529 673 E N -0.130 120.174 120.200 0.172 0.000 2.107 673 E HA -0.025 4.162 4.350 -0.270 0.000 0.191 673 E C 2.128 178.803 176.600 0.125 0.000 0.982 673 E CA 1.053 57.548 56.400 0.158 0.000 0.809 673 E CB -0.158 29.605 29.700 0.106 0.000 0.756 673 E HN 0.735 nan 8.360 nan 0.000 0.459 674 K N 0.162 120.634 120.400 0.119 0.000 2.026 674 K HA -0.218 3.940 4.320 -0.270 0.000 0.208 674 K C 2.088 178.781 176.600 0.155 0.000 1.048 674 K CA 1.569 57.925 56.287 0.115 0.000 0.929 674 K CB -0.022 32.541 32.500 0.105 0.000 0.713 674 K HN 0.142 nan 8.250 nan 0.000 0.439 675 Q N 0.015 119.937 119.800 0.204 0.000 2.084 675 Q HA -0.183 3.995 4.340 -0.270 0.000 0.202 675 Q C 2.270 178.348 176.000 0.129 0.000 0.978 675 Q CA 1.619 57.610 55.803 0.313 0.000 0.844 675 Q CB -0.122 28.825 28.738 0.347 0.000 0.898 675 Q HN 0.273 nan 8.270 nan 0.000 0.426 676 R N 0.900 121.420 120.500 0.032 0.000 2.083 676 R HA -0.190 3.988 4.340 -0.270 0.000 0.237 676 R C 2.349 178.610 176.300 -0.065 0.000 1.137 676 R CA 1.694 57.711 56.100 -0.139 0.000 0.951 676 R CB -0.133 30.062 30.300 -0.175 0.000 0.851 676 R HN 0.114 nan 8.270 nan 0.000 0.434 677 R N 0.296 120.791 120.500 -0.008 0.000 2.080 677 R HA -0.163 4.015 4.340 -0.270 0.000 0.236 677 R C 1.397 177.680 176.300 -0.028 0.000 1.137 677 R CA 2.284 58.374 56.100 -0.017 0.000 0.943 677 R CB -0.322 29.991 30.300 0.022 0.000 0.846 677 R HN 0.234 nan 8.270 nan 0.000 0.431 678 D N -0.117 120.304 120.400 0.035 0.000 2.117 678 D HA -0.167 4.311 4.640 -0.270 0.000 0.197 678 D C 1.577 177.806 176.300 -0.118 0.000 0.987 678 D CA 1.113 55.162 54.000 0.080 0.000 0.829 678 D CB -0.382 40.611 40.800 0.321 0.000 0.961 678 D HN 0.226 nan 8.370 nan 0.000 0.460 679 F N 1.266 120.802 119.950 -0.691 0.000 2.075 679 F HA -0.112 4.253 4.527 -0.269 0.000 0.297 679 F C 2.036 177.537 175.800 -0.497 0.000 1.113 679 F CA 1.252 58.587 58.000 -1.109 0.000 1.218 679 F CB -0.357 37.854 39.000 -1.314 0.000 0.984 679 F HN -0.117 nan 8.300 nan 0.000 0.472 680 L N -0.691 120.307 121.223 -0.376 0.000 2.362 680 L HA -0.201 3.977 4.340 -0.270 0.000 0.219 680 L C 2.724 179.409 176.870 -0.308 0.000 1.134 680 L CA 0.714 55.324 54.840 -0.383 0.000 0.807 680 L CB -0.899 41.027 42.059 -0.222 0.000 0.927 680 L HN 0.434 nan 8.230 nan 0.000 0.447 681 C N 0.541 119.707 119.300 -0.223 0.000 2.411 681 C HA -0.216 4.081 4.460 -0.270 0.000 0.279 681 C C 2.746 177.650 174.990 -0.143 0.000 1.288 681 C CA 1.533 60.469 59.018 -0.137 0.000 1.764 681 C CB -0.564 27.144 27.740 -0.053 0.000 1.974 681 C HN 0.639 nan 8.230 nan 0.000 0.498 682 E N 0.199 120.279 120.200 -0.200 0.000 2.085 682 E HA -0.174 4.014 4.350 -0.270 0.000 0.194 682 E C 2.215 178.699 176.600 -0.192 0.000 0.994 682 E CA 1.468 57.779 56.400 -0.149 0.000 0.801 682 E CB -0.220 29.370 29.700 -0.183 0.000 0.743 682 E HN 0.716 nan 8.360 nan 0.000 0.453 683 A N 0.284 122.938 122.820 -0.277 0.000 1.930 683 A HA -0.110 4.047 4.320 -0.270 0.000 0.217 683 A C 2.347 179.793 177.584 -0.230 0.000 1.175 683 A CA 1.528 53.414 52.037 -0.253 0.000 0.627 683 A CB -0.447 18.396 19.000 -0.263 0.000 0.815 683 A HN 0.273 nan 8.150 nan 0.000 0.443 684 S N -0.102 115.476 115.700 -0.204 0.000 2.383 684 S HA -0.123 4.185 4.470 -0.270 0.000 0.229 684 S C 1.777 176.179 174.600 -0.329 0.000 1.030 684 S CA 1.570 59.674 58.200 -0.160 0.000 1.002 684 S CB -0.444 62.684 63.200 -0.119 0.000 0.829 684 S HN 0.554 nan 8.310 nan 0.000 0.467 685 I N 0.975 121.355 120.570 -0.317 0.000 2.206 685 I HA -0.123 3.885 4.170 -0.270 0.000 0.239 685 I C 2.522 178.113 176.117 -0.878 0.000 1.078 685 I CA 1.074 62.099 61.300 -0.458 0.000 1.367 685 I CB -0.309 37.577 38.000 -0.190 0.000 1.078 685 I HN 0.272 nan 8.210 nan 0.000 0.413 686 M N 0.938 120.145 119.600 -0.655 0.000 2.149 686 M HA -0.160 4.158 4.480 -0.270 0.000 0.261 686 M C 2.094 178.057 176.300 -0.561 0.000 1.064 686 M CA 2.158 57.045 55.300 -0.688 0.000 1.102 686 M CB -0.480 31.903 32.600 -0.361 0.000 1.369 686 M HN 0.317 nan 8.290 nan 0.000 0.408 687 G N -0.196 108.342 108.800 -0.436 0.000 2.501 687 G HA2 -0.223 3.574 3.960 -0.270 0.000 0.220 687 G HA3 -0.223 3.574 3.960 -0.270 0.000 0.220 687 G C 1.211 175.929 174.900 -0.302 0.000 1.114 687 G CA 0.524 45.457 45.100 -0.279 0.000 0.757 687 G HN 0.631 nan 8.290 nan 0.000 0.559 688 Q N -0.938 118.469 119.800 -0.655 0.000 2.451 688 Q HA 0.151 4.329 4.340 -0.270 0.000 0.206 688 Q C -0.341 175.450 176.000 -0.350 0.000 0.947 688 Q CA 0.051 55.474 55.803 -0.632 0.000 0.937 688 Q CB 0.281 28.438 28.738 -0.968 0.000 1.025 688 Q HN 0.442 nan 8.270 nan 0.000 0.511 689 F N 0.291 120.181 119.950 -0.100 0.000 2.458 689 F HA 0.388 4.758 4.527 -0.260 0.000 0.330 689 F C -0.088 175.733 175.800 0.035 0.000 1.082 689 F CA -2.115 55.911 58.000 0.044 0.000 0.995 689 F CB 1.305 40.273 39.000 -0.055 0.000 1.170 689 F HN -0.249 nan 8.300 nan 0.000 0.478 690 D N 1.160 121.705 120.400 0.242 0.000 2.323 690 D HA 0.171 4.649 4.640 -0.270 0.000 0.242 690 D C -1.578 174.569 176.300 -0.254 0.000 1.347 690 D CA -0.051 53.969 54.000 0.034 0.000 0.988 690 D CB 0.297 41.146 40.800 0.082 0.000 1.314 690 D HN 0.589 nan 8.370 nan 0.000 0.564 691 H N 2.969 121.778 119.070 -0.436 0.000 3.046 691 H HA 0.294 4.690 4.556 -0.266 0.000 0.363 691 H C -2.219 172.942 175.328 -0.277 0.000 1.203 691 H CA -1.470 54.247 56.048 -0.551 0.000 1.169 691 H CB 2.475 31.581 29.762 -1.093 0.000 1.851 691 H HN 0.052 nan 8.280 nan 0.000 0.546 692 P HA -0.064 nan 4.420 nan 0.000 0.219 692 P C -0.039 177.213 177.300 -0.080 0.000 1.146 692 P CA 1.334 64.252 63.100 -0.304 0.000 0.808 692 P CB 0.277 31.757 31.700 -0.367 0.000 0.779 693 N N -1.550 117.246 118.700 0.160 0.000 2.275 693 N HA 0.166 4.744 4.740 -0.270 0.000 0.236 693 N C -1.008 174.570 175.510 0.113 0.000 1.154 693 N CA -0.080 53.055 53.050 0.142 0.000 0.866 693 N CB 0.661 39.236 38.487 0.146 0.000 1.093 693 N HN -0.103 nan 8.380 nan 0.000 0.515 694 V N 1.381 121.361 119.914 0.110 0.000 2.531 694 V HA 0.296 4.253 4.120 -0.270 0.000 0.301 694 V C 0.254 176.434 176.094 0.143 0.000 1.034 694 V CA -1.284 61.093 62.300 0.128 0.000 0.865 694 V CB 1.808 33.668 31.823 0.060 0.000 0.995 694 V HN 0.044 nan 8.190 nan 0.000 0.424 695 V N 1.665 121.701 119.914 0.204 0.000 2.788 695 V HA 0.200 4.158 4.120 -0.270 0.000 0.307 695 V C 0.173 176.367 176.094 0.165 0.000 1.069 695 V CA -0.064 62.338 62.300 0.171 0.000 1.173 695 V CB -0.030 31.898 31.823 0.175 0.000 0.925 695 V HN 0.961 nan 8.190 nan 0.000 0.492 696 H N 4.184 123.278 119.070 0.039 0.000 2.527 696 H HA 0.577 4.970 4.556 -0.272 0.000 0.321 696 H C -0.487 174.849 175.328 0.013 0.000 1.087 696 H CA -0.780 55.275 56.048 0.013 0.000 1.337 696 H CB 1.430 31.193 29.762 0.001 0.000 1.440 696 H HN 0.904 nan 8.280 nan 0.000 0.490 697 L N 5.068 125.968 121.223 -0.539 0.000 2.281 697 L HA 0.192 4.369 4.340 -0.270 0.000 0.285 697 L C 0.844 177.345 176.870 -0.614 0.000 1.074 697 L CA 0.237 54.814 54.840 -0.438 0.000 0.817 697 L CB 0.879 42.753 42.059 -0.309 0.000 1.168 697 L HN 0.772 nan 8.230 nan 0.000 0.434 698 E N 3.592 123.625 120.200 -0.280 0.000 2.086 698 E HA 0.257 4.445 4.350 -0.270 0.000 0.190 698 E C 0.718 177.261 176.600 -0.095 0.000 0.975 698 E CA 0.867 57.189 56.400 -0.129 0.000 0.813 698 E CB 0.244 29.940 29.700 -0.006 0.000 0.768 698 E HN 0.888 nan 8.360 nan 0.000 0.457 699 G N -0.469 108.276 108.800 -0.092 0.000 2.344 699 G HA2 0.308 4.106 3.960 -0.270 0.000 0.282 699 G HA3 0.308 4.106 3.960 -0.270 0.000 0.282 699 G C -1.323 173.543 174.900 -0.057 0.000 1.281 699 G CA -0.278 44.780 45.100 -0.069 0.000 0.877 699 G HN 0.205 nan 8.290 nan 0.000 0.494 700 V N -3.079 116.813 119.914 -0.036 0.000 3.114 700 V HA 0.909 4.867 4.120 -0.270 0.000 0.308 700 V C -0.763 175.335 176.094 0.007 0.000 1.168 700 V CA -1.109 61.176 62.300 -0.025 0.000 1.015 700 V CB 1.621 33.411 31.823 -0.056 0.000 1.050 700 V HN 1.185 nan 8.190 nan 0.000 0.433 701 V N 2.176 122.105 119.914 0.025 0.000 2.407 701 V HA 0.547 4.505 4.120 -0.270 0.000 0.291 701 V C 0.986 177.104 176.094 0.040 0.000 1.018 701 V CA 0.571 62.892 62.300 0.034 0.000 0.842 701 V CB 1.260 33.104 31.823 0.034 0.000 0.996 701 V HN 1.223 nan 8.190 nan 0.000 0.426 702 T N 1.268 115.855 114.554 0.055 0.000 2.955 702 T HA 0.374 4.562 4.350 -0.270 0.000 0.251 702 T C 0.671 175.414 174.700 0.072 0.000 1.002 702 T CA -0.152 61.984 62.100 0.059 0.000 0.970 702 T CB 0.568 69.507 68.868 0.119 0.000 1.091 702 T HN 0.402 nan 8.240 nan 0.000 0.495 703 R N -0.409 120.136 120.500 0.074 0.000 2.707 703 R HA 0.575 4.752 4.340 -0.270 0.000 0.272 703 R C 0.815 177.147 176.300 0.053 0.000 1.011 703 R CA -0.054 56.090 56.100 0.073 0.000 0.893 703 R CB 1.179 31.514 30.300 0.059 0.000 1.233 703 R HN 0.351 nan 8.270 nan 0.000 0.464 704 G N 0.906 109.739 108.800 0.055 0.000 2.304 704 G HA2 -0.269 3.529 3.960 -0.270 0.000 0.252 704 G HA3 -0.269 3.529 3.960 -0.270 0.000 0.252 704 G C 0.078 175.000 174.900 0.037 0.000 1.014 704 G CA 0.618 45.739 45.100 0.036 0.000 0.619 704 G HN 0.372 nan 8.290 nan 0.000 0.525 705 K N -0.076 120.352 120.400 0.047 0.000 2.495 705 K HA 0.541 4.699 4.320 -0.270 0.000 0.268 705 K C -2.932 173.704 176.600 0.060 0.000 1.008 705 K CA -1.928 54.385 56.287 0.043 0.000 0.882 705 K CB 1.125 33.643 32.500 0.031 0.000 1.443 705 K HN -0.053 nan 8.250 nan 0.000 0.447 706 P HA 0.033 nan 4.420 nan 0.000 0.262 706 P C -0.437 176.889 177.300 0.044 0.000 1.182 706 P CA -0.161 62.976 63.100 0.062 0.000 0.761 706 P CB 0.313 32.039 31.700 0.043 0.000 0.795 707 V N 5.575 125.502 119.914 0.022 0.000 2.572 707 V HA 0.245 4.203 4.120 -0.270 0.000 0.291 707 V C 0.570 176.664 176.094 0.000 0.000 1.039 707 V CA 0.692 62.970 62.300 -0.037 0.000 1.055 707 V CB -0.105 31.579 31.823 -0.231 0.000 0.969 707 V HN 0.516 nan 8.190 nan 0.000 0.482 708 M N 5.674 125.341 119.600 0.111 0.000 2.520 708 M HA 0.588 4.906 4.480 -0.270 0.000 0.280 708 M C -1.394 175.015 176.300 0.181 0.000 1.232 708 M CA -0.450 54.960 55.300 0.183 0.000 0.892 708 M CB 2.780 35.434 32.600 0.091 0.000 1.728 708 M HN 0.292 nan 8.290 nan 0.000 0.475 709 I N 2.004 122.676 120.570 0.170 0.000 2.406 709 I HA 0.540 4.548 4.170 -0.270 0.000 0.290 709 I C -0.940 175.187 176.117 0.016 0.000 0.999 709 I CA -1.061 60.226 61.300 -0.021 0.000 1.124 709 I CB 2.071 39.932 38.000 -0.231 0.000 1.289 709 I HN 0.337 nan 8.210 nan 0.000 0.441 710 V N 7.241 127.149 119.914 -0.010 0.000 2.384 710 V HA 0.514 4.472 4.120 -0.270 0.000 0.287 710 V C 0.004 176.094 176.094 -0.006 0.000 1.020 710 V CA -0.487 61.819 62.300 0.010 0.000 0.850 710 V CB 1.465 33.295 31.823 0.010 0.000 0.987 710 V HN 0.575 nan 8.190 nan 0.000 0.436 711 I N 1.243 121.833 120.570 0.032 0.000 3.108 711 I HA 0.731 4.739 4.170 -0.270 0.000 0.312 711 I C 0.233 176.411 176.117 0.102 0.000 1.095 711 I CA -1.095 60.227 61.300 0.038 0.000 1.000 711 I CB 1.981 40.011 38.000 0.051 0.000 1.229 711 I HN 0.752 nan 8.210 nan 0.000 0.454 712 E N 2.177 122.454 120.200 0.127 0.000 2.442 712 E HA 0.020 4.207 4.350 -0.270 0.000 0.262 712 E C -1.244 175.471 176.600 0.192 0.000 1.004 712 E CA -0.375 56.125 56.400 0.167 0.000 0.928 712 E CB 0.689 30.488 29.700 0.166 0.000 0.937 712 E HN 0.514 nan 8.360 nan 0.000 0.446 713 F N 4.350 124.322 119.950 0.036 0.000 2.427 713 F HA 0.213 4.579 4.527 -0.268 0.000 0.352 713 F C -0.415 175.393 175.800 0.013 0.000 1.100 713 F CA -0.976 57.039 58.000 0.026 0.000 1.191 713 F CB 0.866 39.880 39.000 0.023 0.000 1.128 713 F HN 0.430 nan 8.300 nan 0.000 0.533 714 M N 6.401 125.683 119.600 -0.531 0.000 2.060 714 M HA 0.124 4.441 4.480 -0.270 0.000 0.342 714 M C 1.092 176.874 176.300 -0.862 0.000 1.031 714 M CA -0.136 54.851 55.300 -0.522 0.000 0.981 714 M CB 0.755 33.200 32.600 -0.258 0.000 1.376 714 M HN 0.789 nan 8.290 nan 0.000 0.397 715 E N 2.489 122.141 120.200 -0.914 0.000 2.209 715 E HA -0.191 3.996 4.350 -0.270 0.000 0.196 715 E C 0.693 177.092 176.600 -0.335 0.000 0.993 715 E CA 1.332 57.288 56.400 -0.741 0.000 0.819 715 E CB 0.437 29.965 29.700 -0.286 0.000 0.745 715 E HN 0.559 nan 8.360 nan 0.000 0.477 716 N N -0.268 118.237 118.700 -0.325 0.000 2.236 716 N HA 0.105 4.683 4.740 -0.270 0.000 0.196 716 N C 0.516 175.934 175.510 -0.152 0.000 1.114 716 N CA 0.772 53.682 53.050 -0.233 0.000 0.859 716 N CB 1.103 39.240 38.487 -0.583 0.000 0.982 716 N HN 0.282 nan 8.380 nan 0.000 0.493 717 G N 1.159 109.854 108.800 -0.175 0.000 2.562 717 G HA2 -0.237 3.561 3.960 -0.270 0.000 0.250 717 G HA3 -0.237 3.561 3.960 -0.270 0.000 0.250 717 G C -0.195 174.677 174.900 -0.046 0.000 1.269 717 G CA -0.222 44.839 45.100 -0.066 0.000 0.919 717 G HN 0.450 nan 8.290 nan 0.000 0.574 718 A N -0.848 121.987 122.820 0.024 0.000 2.440 718 A HA 0.584 4.742 4.320 -0.270 0.000 0.251 718 A C 1.540 179.178 177.584 0.091 0.000 1.089 718 A CA 0.748 52.806 52.037 0.034 0.000 0.779 718 A CB 0.843 19.870 19.000 0.046 0.000 1.022 718 A HN 2.017 nan 8.150 nan 0.000 0.492 719 L N 1.831 123.093 121.223 0.065 0.000 2.083 719 L HA -0.139 4.039 4.340 -0.270 0.000 0.209 719 L C 2.142 179.132 176.870 0.200 0.000 1.083 719 L CA 2.838 57.756 54.840 0.130 0.000 0.752 719 L CB -0.658 41.432 42.059 0.052 0.000 0.899 719 L HN 0.901 nan 8.230 nan 0.000 0.433 720 D N -0.379 120.111 120.400 0.149 0.000 2.097 720 D HA -0.203 4.275 4.640 -0.270 0.000 0.195 720 D C 1.938 178.346 176.300 0.180 0.000 0.989 720 D CA 1.456 55.553 54.000 0.162 0.000 0.827 720 D CB -0.652 40.242 40.800 0.156 0.000 0.966 720 D HN 0.386 nan 8.370 nan 0.000 0.456 721 A N 0.163 123.088 122.820 0.174 0.000 1.933 721 A HA -0.079 4.079 4.320 -0.270 0.000 0.218 721 A C 2.140 179.861 177.584 0.227 0.000 1.175 721 A CA 1.292 53.431 52.037 0.171 0.000 0.628 721 A CB -1.219 17.869 19.000 0.148 0.000 0.814 721 A HN 0.272 nan 8.150 nan 0.000 0.444 722 F N 0.639 120.675 119.950 0.143 0.000 2.102 722 F HA -0.136 4.228 4.527 -0.273 0.000 0.298 722 F C 1.879 177.883 175.800 0.340 0.000 1.105 722 F CA 1.759 59.899 58.000 0.233 0.000 1.239 722 F CB -0.291 38.806 39.000 0.162 0.000 0.991 722 F HN 0.136 nan 8.300 nan 0.000 0.474 723 L N -0.244 121.130 121.223 0.250 0.000 2.141 723 L HA -0.146 4.032 4.340 -0.270 0.000 0.209 723 L C 2.631 179.623 176.870 0.203 0.000 1.094 723 L CA 1.025 56.012 54.840 0.245 0.000 0.763 723 L CB -0.611 41.611 42.059 0.273 0.000 0.908 723 L HN 0.061 nan 8.230 nan 0.000 0.437 724 R N 0.250 120.834 120.500 0.140 0.000 2.096 724 R HA -0.199 3.979 4.340 -0.270 0.000 0.235 724 R C 2.310 178.592 176.300 -0.030 0.000 1.127 724 R CA 1.346 57.491 56.100 0.074 0.000 0.968 724 R CB -0.208 30.140 30.300 0.080 0.000 0.861 724 R HN 0.274 nan 8.270 nan 0.000 0.440 725 K N 0.054 120.407 120.400 -0.079 0.000 2.097 725 K HA -0.118 4.040 4.320 -0.270 0.000 0.205 725 K C 0.730 177.042 176.600 -0.481 0.000 1.050 725 K CA 1.161 57.289 56.287 -0.264 0.000 0.938 725 K CB 0.176 32.504 32.500 -0.288 0.000 0.718 725 K HN 0.317 nan 8.250 nan 0.000 0.442 726 H N 0.713 119.640 119.070 -0.238 0.000 2.503 726 H HA 0.065 4.458 4.556 -0.270 0.000 0.296 726 H C -0.667 174.468 175.328 -0.321 0.000 1.097 726 H CA -0.434 55.424 56.048 -0.317 0.000 1.055 726 H CB -0.070 29.420 29.762 -0.453 0.000 1.580 726 H HN 0.221 nan 8.280 nan 0.000 0.546 727 D N 0.707 120.947 120.400 -0.268 0.000 2.531 727 D HA -0.012 4.466 4.640 -0.270 0.000 0.239 727 D C 1.413 177.245 176.300 -0.781 0.000 1.144 727 D CA 1.460 55.121 54.000 -0.566 0.000 0.869 727 D CB 0.407 41.025 40.800 -0.304 0.000 1.160 727 D HN 0.683 nan 8.370 nan 0.000 0.484 728 G N 3.759 111.663 108.800 -1.492 0.000 2.153 728 G HA2 -0.334 3.463 3.960 -0.270 0.000 0.252 728 G HA3 -0.334 3.463 3.960 -0.270 0.000 0.252 728 G C 0.781 175.441 174.900 -0.401 0.000 0.994 728 G CA 0.649 45.285 45.100 -0.774 0.000 0.698 728 G HN 0.609 nan 8.290 nan 0.000 0.521 729 Q N -1.480 118.069 119.800 -0.418 0.000 2.247 729 Q HA 0.417 4.594 4.340 -0.270 0.000 0.211 729 Q C -0.230 175.466 176.000 -0.507 0.000 0.861 729 Q CA 0.062 55.604 55.803 -0.435 0.000 0.949 729 Q CB 0.609 29.008 28.738 -0.564 0.000 1.115 729 Q HN 0.491 nan 8.270 nan 0.000 0.507 730 F N 0.631 120.689 119.950 0.181 0.000 2.520 730 F HA 0.260 4.627 4.527 -0.266 0.000 0.322 730 F C 0.771 176.664 175.800 0.154 0.000 1.103 730 F CA -1.283 56.817 58.000 0.166 0.000 0.926 730 F CB 1.384 40.489 39.000 0.175 0.000 1.154 730 F HN -0.186 nan 8.300 nan 0.000 0.453 731 T N -1.139 113.583 114.554 0.281 0.000 2.813 731 T HA 0.214 4.402 4.350 -0.270 0.000 0.297 731 T C 1.233 176.016 174.700 0.137 0.000 1.036 731 T CA -0.733 61.469 62.100 0.171 0.000 1.044 731 T CB 0.971 69.911 68.868 0.120 0.000 0.993 731 T HN 0.350 nan 8.240 nan 0.000 0.535 732 V N 1.581 121.546 119.914 0.085 0.000 2.282 732 V HA -0.192 3.766 4.120 -0.270 0.000 0.249 732 V C 2.877 178.982 176.094 0.019 0.000 1.057 732 V CA 2.051 64.369 62.300 0.030 0.000 1.032 732 V CB -0.998 30.831 31.823 0.009 0.000 0.645 732 V HN 0.850 nan 8.190 nan 0.000 0.447 733 I N -0.830 119.763 120.570 0.037 0.000 2.286 733 I HA -0.272 3.735 4.170 -0.270 0.000 0.248 733 I C 2.483 178.614 176.117 0.022 0.000 1.115 733 I CA 1.822 63.138 61.300 0.027 0.000 1.392 733 I CB -0.703 37.318 38.000 0.035 0.000 1.065 733 I HN 0.570 nan 8.210 nan 0.000 0.418 734 Q N -0.217 119.614 119.800 0.051 0.000 2.084 734 Q HA -0.187 3.991 4.340 -0.270 0.000 0.202 734 Q C 2.332 178.301 176.000 -0.052 0.000 0.978 734 Q CA 1.955 57.776 55.803 0.032 0.000 0.844 734 Q CB -0.247 28.578 28.738 0.146 0.000 0.898 734 Q HN 0.598 nan 8.270 nan 0.000 0.426 735 L N -0.177 121.023 121.223 -0.039 0.000 2.046 735 L HA -0.172 4.006 4.340 -0.270 0.000 0.208 735 L C 2.332 179.149 176.870 -0.088 0.000 1.077 735 L CA 0.696 55.471 54.840 -0.109 0.000 0.747 735 L CB -0.423 41.560 42.059 -0.126 0.000 0.896 735 L HN 0.093 nan 8.230 nan 0.000 0.432 736 V N 0.245 120.127 119.914 -0.053 0.000 2.407 736 V HA -0.212 3.746 4.120 -0.270 0.000 0.248 736 V C 2.608 178.689 176.094 -0.021 0.000 1.055 736 V CA 1.925 64.204 62.300 -0.034 0.000 1.049 736 V CB -1.223 30.586 31.823 -0.023 0.000 0.662 736 V HN 0.583 nan 8.190 nan 0.000 0.455 737 G N -0.621 108.161 108.800 -0.030 0.000 2.418 737 G HA2 -0.269 3.529 3.960 -0.270 0.000 0.217 737 G HA3 -0.269 3.529 3.960 -0.270 0.000 0.217 737 G C 1.608 176.485 174.900 -0.039 0.000 1.158 737 G CA 1.096 46.179 45.100 -0.028 0.000 0.771 737 G HN 0.434 nan 8.290 nan 0.000 0.545 738 M N -0.088 119.469 119.600 -0.073 0.000 2.086 738 M HA 0.052 4.369 4.480 -0.270 0.000 0.261 738 M C 2.581 178.867 176.300 -0.024 0.000 1.067 738 M CA 1.139 56.391 55.300 -0.080 0.000 1.116 738 M CB -0.444 32.076 32.600 -0.133 0.000 1.348 738 M HN 0.127 nan 8.290 nan 0.000 0.407 739 L N -0.670 120.548 121.223 -0.008 0.000 2.083 739 L HA -0.199 3.978 4.340 -0.270 0.000 0.209 739 L C 2.811 179.777 176.870 0.159 0.000 1.083 739 L CA 0.969 55.855 54.840 0.077 0.000 0.752 739 L CB -0.732 41.354 42.059 0.046 0.000 0.899 739 L HN 0.333 nan 8.230 nan 0.000 0.433 740 R N 0.645 121.191 120.500 0.078 0.000 2.092 740 R HA -0.110 4.068 4.340 -0.270 0.000 0.231 740 R C 2.131 178.459 176.300 0.047 0.000 1.119 740 R CA 1.503 57.639 56.100 0.061 0.000 0.970 740 R CB -0.583 29.734 30.300 0.029 0.000 0.864 740 R HN 0.383 nan 8.270 nan 0.000 0.440 741 G N 1.244 110.063 108.800 0.032 0.000 2.421 741 G HA2 -0.224 3.573 3.960 -0.270 0.000 0.216 741 G HA3 -0.224 3.573 3.960 -0.270 0.000 0.216 741 G C 1.667 176.586 174.900 0.032 0.000 1.171 741 G CA 0.832 45.947 45.100 0.025 0.000 0.775 741 G HN 0.307 nan 8.290 nan 0.000 0.543 742 I N 1.429 122.034 120.570 0.059 0.000 2.226 742 I HA -0.162 3.846 4.170 -0.270 0.000 0.245 742 I C 3.280 179.409 176.117 0.020 0.000 1.100 742 I CA 0.994 62.340 61.300 0.076 0.000 1.374 742 I CB -0.211 37.895 38.000 0.176 0.000 1.057 742 I HN 0.239 nan 8.210 nan 0.000 0.413 743 A N 0.714 123.561 122.820 0.044 0.000 1.933 743 A HA -0.141 4.017 4.320 -0.270 0.000 0.218 743 A C 2.539 180.003 177.584 -0.201 0.000 1.175 743 A CA 1.803 53.718 52.037 -0.203 0.000 0.628 743 A CB -0.782 18.114 19.000 -0.174 0.000 0.814 743 A HN 0.431 nan 8.150 nan 0.000 0.444 744 A N -0.431 122.338 122.820 -0.086 0.000 1.898 744 A HA 0.147 4.305 4.320 -0.270 0.000 0.216 744 A C 2.414 179.840 177.584 -0.262 0.000 1.181 744 A CA 1.858 53.856 52.037 -0.065 0.000 0.620 744 A CB -1.382 17.672 19.000 0.090 0.000 0.819 744 A HN 0.709 nan 8.150 nan 0.000 0.442 745 G N -0.772 107.887 108.800 -0.236 0.000 2.446 745 G HA2 -0.227 3.571 3.960 -0.270 0.000 0.217 745 G HA3 -0.227 3.571 3.960 -0.270 0.000 0.217 745 G C 1.494 176.172 174.900 -0.369 0.000 1.168 745 G CA 1.370 46.259 45.100 -0.351 0.000 0.771 745 G HN 0.335 nan 8.290 nan 0.000 0.551 746 M N 0.125 119.440 119.600 -0.474 0.000 2.175 746 M HA 0.069 4.387 4.480 -0.270 0.000 0.264 746 M C 2.373 178.222 176.300 -0.750 0.000 1.063 746 M CA 0.853 55.672 55.300 -0.802 0.000 1.119 746 M CB -0.961 30.679 32.600 -1.600 0.000 1.377 746 M HN 0.314 nan 8.290 nan 0.000 0.415 747 R N -0.576 119.620 120.500 -0.508 0.000 2.081 747 R HA -0.229 3.949 4.340 -0.270 0.000 0.235 747 R C 2.326 178.534 176.300 -0.152 0.000 1.131 747 R CA 1.692 57.686 56.100 -0.177 0.000 0.960 747 R CB -0.528 29.737 30.300 -0.057 0.000 0.856 747 R HN 0.346 nan 8.270 nan 0.000 0.436 748 Y N 1.248 121.327 120.300 -0.368 0.000 2.114 748 Y HA -0.210 4.174 4.550 -0.276 0.000 0.284 748 Y C 1.931 177.659 175.900 -0.287 0.000 1.143 748 Y CA 1.876 59.771 58.100 -0.343 0.000 1.135 748 Y CB -0.384 37.693 38.460 -0.638 0.000 0.980 748 Y HN 0.028 nan 8.280 nan 0.000 0.499 749 L N 0.015 121.025 121.223 -0.356 0.000 2.042 749 L HA -0.249 3.928 4.340 -0.270 0.000 0.210 749 L C 2.834 179.564 176.870 -0.232 0.000 1.076 749 L CA 1.306 55.898 54.840 -0.413 0.000 0.749 749 L CB -1.105 40.820 42.059 -0.224 0.000 0.893 749 L HN 0.380 nan 8.230 nan 0.000 0.432 750 A N -0.159 122.573 122.820 -0.147 0.000 1.933 750 A HA -0.289 3.869 4.320 -0.270 0.000 0.218 750 A C 1.969 179.529 177.584 -0.039 0.000 1.175 750 A CA 2.142 54.170 52.037 -0.014 0.000 0.628 750 A CB -0.640 18.439 19.000 0.131 0.000 0.814 750 A HN 0.462 nan 8.150 nan 0.000 0.444 751 D N -1.297 119.038 120.400 -0.109 0.000 2.224 751 D HA -0.083 4.395 4.640 -0.270 0.000 0.205 751 D C 1.751 177.979 176.300 -0.121 0.000 0.965 751 D CA 0.890 54.832 54.000 -0.098 0.000 0.852 751 D CB -0.093 40.644 40.800 -0.105 0.000 0.947 751 D HN 0.261 nan 8.370 nan 0.000 0.494 752 M N -0.672 118.798 119.600 -0.216 0.000 2.619 752 M HA 0.196 4.514 4.480 -0.270 0.000 0.251 752 M C 1.480 177.828 176.300 0.080 0.000 1.106 752 M CA 1.009 56.242 55.300 -0.112 0.000 1.086 752 M CB -0.197 32.278 32.600 -0.208 0.000 1.465 752 M HN 0.271 nan 8.290 nan 0.000 0.506 753 G N 0.684 109.521 108.800 0.062 0.000 2.132 753 G HA2 -0.298 3.500 3.960 -0.270 0.000 0.228 753 G HA3 -0.298 3.500 3.960 -0.270 0.000 0.228 753 G C -0.302 174.701 174.900 0.171 0.000 1.000 753 G CA -0.135 45.045 45.100 0.132 0.000 0.693 753 G HN 0.522 nan 8.290 nan 0.000 0.515 754 Y N 0.829 121.076 120.300 -0.088 0.000 2.341 754 Y HA 0.574 4.960 4.550 -0.273 0.000 0.340 754 Y C 0.149 175.988 175.900 -0.102 0.000 0.997 754 Y CA -0.996 56.952 58.100 -0.255 0.000 1.149 754 Y CB 1.564 39.769 38.460 -0.425 0.000 1.171 754 Y HN 0.153 nan 8.280 nan 0.000 0.494 755 V N 6.972 126.484 119.914 -0.670 0.000 2.370 755 V HA 0.075 4.033 4.120 -0.270 0.000 0.279 755 V C 1.004 176.654 176.094 -0.740 0.000 1.029 755 V CA -0.428 61.618 62.300 -0.423 0.000 0.870 755 V CB 1.020 32.750 31.823 -0.155 0.000 0.984 755 V HN 0.911 nan 8.190 nan 0.000 0.451 756 H N 5.244 124.080 119.070 -0.390 0.000 2.343 756 H HA 0.020 4.416 4.556 -0.266 0.000 0.303 756 H C 1.528 176.772 175.328 -0.140 0.000 1.068 756 H CA 1.890 57.813 56.048 -0.208 0.000 1.359 756 H CB 0.418 30.193 29.762 0.021 0.000 1.402 756 H HN 0.751 nan 8.280 nan 0.000 0.515 757 R N -1.135 119.454 120.500 0.149 0.000 3.749 757 R HA -0.131 4.047 4.340 -0.270 0.000 0.476 757 R C -0.276 176.140 176.300 0.192 0.000 0.814 757 R CA 1.410 57.570 56.100 0.099 0.000 1.494 757 R CB -1.324 28.766 30.300 -0.351 0.000 2.164 757 R HN 0.347 nan 8.270 nan 0.000 0.473 758 D N 0.264 120.870 120.400 0.344 0.000 2.636 758 D HA 0.110 4.588 4.640 -0.270 0.000 0.270 758 D C -0.420 175.954 176.300 0.124 0.000 1.430 758 D CA -0.346 53.794 54.000 0.234 0.000 0.796 758 D CB 0.414 41.297 40.800 0.139 0.000 1.117 758 D HN -0.054 nan 8.370 nan 0.000 0.480 759 L N 2.047 123.291 121.223 0.034 0.000 2.477 759 L HA 0.416 4.594 4.340 -0.270 0.000 0.272 759 L C -0.345 176.495 176.870 -0.050 0.000 1.157 759 L CA 0.286 55.006 54.840 -0.200 0.000 0.889 759 L CB 0.189 42.189 42.059 -0.098 0.000 1.158 759 L HN 0.076 nan 8.230 nan 0.000 0.473 760 A N 3.973 126.697 122.820 -0.161 0.000 2.608 760 A HA 0.696 4.853 4.320 -0.270 0.000 0.292 760 A C 0.454 177.980 177.584 -0.098 0.000 1.066 760 A CA -0.168 51.732 52.037 -0.229 0.000 0.676 760 A CB 0.543 19.005 19.000 -0.896 0.000 1.277 760 A HN 1.039 nan 8.150 nan 0.000 0.413 761 A N 0.799 123.653 122.820 0.055 0.000 2.019 761 A HA -0.134 4.024 4.320 -0.270 0.000 0.219 761 A C 1.928 179.512 177.584 0.001 0.000 1.164 761 A CA 1.937 54.005 52.037 0.051 0.000 0.644 761 A CB -0.593 18.485 19.000 0.129 0.000 0.805 761 A HN 1.085 nan 8.150 nan 0.000 0.449 762 R N -0.766 119.704 120.500 -0.049 0.000 2.193 762 R HA -0.030 4.147 4.340 -0.270 0.000 0.229 762 R C 0.400 176.657 176.300 -0.071 0.000 1.110 762 R CA 1.537 57.604 56.100 -0.055 0.000 0.988 762 R CB -0.425 29.814 30.300 -0.101 0.000 0.871 762 R HN 0.324 nan 8.270 nan 0.000 0.458 763 N N 0.434 119.069 118.700 -0.108 0.000 2.235 763 N HA 0.149 4.726 4.740 -0.270 0.000 0.209 763 N C -0.654 174.800 175.510 -0.095 0.000 1.122 763 N CA 0.137 53.127 53.050 -0.099 0.000 0.845 763 N CB 0.589 39.009 38.487 -0.112 0.000 1.004 763 N HN 0.134 nan 8.380 nan 0.000 0.499 764 I N 1.714 122.241 120.570 -0.071 0.000 2.377 764 I HA 0.344 4.352 4.170 -0.270 0.000 0.293 764 I C 0.270 176.356 176.117 -0.053 0.000 0.987 764 I CA -0.612 60.652 61.300 -0.060 0.000 1.185 764 I CB 1.297 39.268 38.000 -0.048 0.000 1.341 764 I HN -0.218 nan 8.210 nan 0.000 0.455 765 L N 5.975 127.162 121.223 -0.061 0.000 2.334 765 L HA 0.701 4.879 4.340 -0.270 0.000 0.272 765 L C -0.494 176.289 176.870 -0.145 0.000 1.020 765 L CA -1.042 53.744 54.840 -0.089 0.000 0.812 765 L CB 2.163 44.180 42.059 -0.070 0.000 1.264 765 L HN 0.171 nan 8.230 nan 0.000 0.439 766 V N 1.136 120.911 119.914 -0.231 0.000 2.531 766 V HA 0.322 4.280 4.120 -0.270 0.000 0.301 766 V C -0.319 175.562 176.094 -0.356 0.000 1.034 766 V CA -0.873 61.221 62.300 -0.343 0.000 0.865 766 V CB 1.655 33.113 31.823 -0.609 0.000 0.995 766 V HN 0.908 nan 8.190 nan 0.000 0.424 767 N N 2.788 121.317 118.700 -0.286 0.000 2.476 767 N HA 0.186 4.764 4.740 -0.270 0.000 0.287 767 N C 1.262 176.632 175.510 -0.234 0.000 1.262 767 N CA -0.098 52.800 53.050 -0.254 0.000 0.980 767 N CB 0.485 38.871 38.487 -0.169 0.000 1.163 767 N HN 0.504 nan 8.380 nan 0.000 0.592 768 S N -1.327 114.279 115.700 -0.157 0.000 2.474 768 S HA -0.090 4.218 4.470 -0.270 0.000 0.235 768 S C 0.668 175.230 174.600 -0.063 0.000 0.997 768 S CA 0.761 58.907 58.200 -0.090 0.000 0.949 768 S CB -0.888 62.294 63.200 -0.029 0.000 0.766 768 S HN 0.687 nan 8.310 nan 0.000 0.517 769 N N 1.273 119.927 118.700 -0.077 0.000 2.322 769 N HA 0.423 5.001 4.740 -0.270 0.000 0.194 769 N C -0.158 175.304 175.510 -0.079 0.000 1.126 769 N CA 0.186 53.202 53.050 -0.056 0.000 0.845 769 N CB -0.013 38.444 38.487 -0.049 0.000 0.976 769 N HN 0.214 nan 8.380 nan 0.000 0.475 770 L N -1.088 120.051 121.223 -0.139 0.000 4.496 770 L HA -0.195 3.982 4.340 -0.270 0.000 0.419 770 L C -0.625 176.136 176.870 -0.182 0.000 1.139 770 L CA -0.131 54.591 54.840 -0.196 0.000 0.975 770 L CB -2.216 39.770 42.059 -0.122 0.000 2.099 770 L HN -0.027 nan 8.230 nan 0.000 0.818 771 V N 0.168 119.992 119.914 -0.150 0.000 2.555 771 V HA 0.086 4.044 4.120 -0.270 0.000 0.286 771 V C 0.894 176.906 176.094 -0.136 0.000 1.044 771 V CA -0.056 62.172 62.300 -0.120 0.000 1.026 771 V CB 1.316 33.084 31.823 -0.092 0.000 0.981 771 V HN 0.323 nan 8.190 nan 0.000 0.480 772 C N 6.204 125.440 119.300 -0.108 0.000 2.319 772 C HA 0.586 4.884 4.460 -0.270 0.000 0.335 772 C C 0.323 175.283 174.990 -0.051 0.000 1.274 772 C CA -0.992 57.969 59.018 -0.095 0.000 1.806 772 C CB -0.043 27.649 27.740 -0.081 0.000 2.329 772 C HN 0.863 nan 8.230 nan 0.000 0.524 773 K N 2.238 122.612 120.400 -0.043 0.000 2.422 773 K HA 0.547 4.705 4.320 -0.270 0.000 0.251 773 K C -1.181 175.423 176.600 0.007 0.000 0.933 773 K CA -0.643 55.644 56.287 -0.001 0.000 0.798 773 K CB 2.039 34.548 32.500 0.015 0.000 1.238 773 K HN 0.379 nan 8.250 nan 0.000 0.428 774 V N 2.530 122.464 119.914 0.033 0.000 2.572 774 V HA 0.073 4.031 4.120 -0.270 0.000 0.291 774 V C 0.577 176.712 176.094 0.068 0.000 1.039 774 V CA 0.219 62.526 62.300 0.012 0.000 1.055 774 V CB 0.705 32.548 31.823 0.034 0.000 0.969 774 V HN 1.008 nan 8.190 nan 0.000 0.482 775 S N 2.375 118.018 115.700 -0.096 0.000 2.900 775 S HA 0.652 4.960 4.470 -0.270 0.000 0.320 775 S C -0.411 173.910 174.600 -0.465 0.000 1.130 775 S CA -0.156 57.950 58.200 -0.156 0.000 0.863 775 S CB 1.499 64.695 63.200 -0.007 0.000 1.295 775 S HN 0.970 nan 8.310 nan 0.000 0.596 776 D N -0.609 119.602 120.400 -0.315 0.000 3.729 776 D HA -0.147 4.331 4.640 -0.270 0.000 0.242 776 D C -0.851 175.130 176.300 -0.532 0.000 1.091 776 D CA 0.400 54.247 54.000 -0.254 0.000 1.096 776 D CB -1.680 39.058 40.800 -0.102 0.000 0.901 776 D HN 0.482 nan 8.370 nan 0.000 0.416 777 F N 0.846 120.775 119.950 -0.034 0.000 2.647 777 F HA 0.409 4.771 4.527 -0.274 0.000 0.300 777 F C 1.950 177.723 175.800 -0.045 0.000 1.106 777 F CA 0.120 58.078 58.000 -0.071 0.000 1.313 777 F CB 0.568 39.513 39.000 -0.092 0.000 1.007 777 F HN 0.303 nan 8.300 nan 0.000 0.536 778 G N 0.471 109.308 108.800 0.062 0.000 2.653 778 G HA2 0.418 4.215 3.960 -0.270 0.000 0.265 778 G HA3 0.418 4.215 3.960 -0.270 0.000 0.265 778 G C -0.806 174.127 174.900 0.054 0.000 1.237 778 G CA -0.234 44.908 45.100 0.070 0.000 0.946 778 G HN 0.147 nan 8.290 nan 0.000 0.522 800 V N 2.575 122.610 119.914 0.201 0.000 2.252 800 V HA -0.290 3.668 4.120 -0.270 0.000 0.249 800 V C 2.435 178.556 176.094 0.045 0.000 1.056 800 V CA 2.627 64.972 62.300 0.076 0.000 1.022 800 V CB -0.684 31.132 31.823 -0.013 0.000 0.641 800 V HN 0.362 nan 8.190 nan 0.000 0.445 801 R N -1.104 119.419 120.500 0.038 0.000 2.316 801 R HA -0.136 4.042 4.340 -0.270 0.000 0.202 801 R C 1.735 177.956 176.300 -0.132 0.000 1.029 801 R CA 1.279 57.270 56.100 -0.181 0.000 1.018 801 R CB -0.340 29.752 30.300 -0.347 0.000 0.888 801 R HN 0.594 nan 8.270 nan 0.000 0.471 802 W N 1.642 123.024 121.300 0.136 0.000 3.220 802 W HA 0.220 4.712 4.660 -0.280 0.000 0.328 802 W C -0.296 176.376 176.519 0.255 0.000 1.205 802 W CA -0.329 57.148 57.345 0.219 0.000 1.773 802 W CB 0.665 30.231 29.460 0.177 0.000 1.086 802 W HN -0.086 nan 8.180 nan 0.000 0.622 803 T N 1.022 115.735 114.554 0.265 0.000 2.824 803 T HA 0.539 4.727 4.350 -0.270 0.000 0.280 803 T C 0.267 174.704 174.700 -0.437 0.000 0.995 803 T CA -0.422 61.712 62.100 0.056 0.000 1.009 803 T CB 2.239 71.148 68.868 0.068 0.000 0.955 803 T HN -0.059 nan 8.240 nan 0.000 0.452 804 A N 4.344 126.808 122.820 -0.593 0.000 2.483 804 A HA 0.380 4.537 4.320 -0.270 0.000 0.238 804 A C -1.253 175.826 177.584 -0.843 0.000 1.070 804 A CA -1.075 50.276 52.037 -1.143 0.000 0.770 804 A CB -0.194 18.507 19.000 -0.499 0.000 1.008 804 A HN 0.538 nan 8.150 nan 0.000 0.497 805 P HA -0.217 nan 4.420 nan 0.000 0.216 805 P C 1.362 178.456 177.300 -0.344 0.000 1.153 805 P CA 1.699 64.481 63.100 -0.530 0.000 0.858 805 P CB 0.095 31.537 31.700 -0.430 0.000 0.789 806 E N 0.028 120.066 120.200 -0.269 0.000 2.268 806 E HA -0.113 4.074 4.350 -0.270 0.000 0.195 806 E C 1.725 178.195 176.600 -0.217 0.000 0.995 806 E CA 1.522 57.866 56.400 -0.093 0.000 0.836 806 E CB -0.962 28.711 29.700 -0.044 0.000 0.763 806 E HN 0.167 nan 8.360 nan 0.000 0.491 807 A N 1.473 124.026 122.820 -0.445 0.000 1.935 807 A HA 0.100 4.257 4.320 -0.270 0.000 0.214 807 A C 2.352 179.592 177.584 -0.574 0.000 1.178 807 A CA 0.633 52.190 52.037 -0.800 0.000 0.640 807 A CB -0.428 17.786 19.000 -1.310 0.000 0.825 807 A HN 0.202 nan 8.150 nan 0.000 0.447 808 I N -0.441 119.888 120.570 -0.402 0.000 2.179 808 I HA -0.250 3.757 4.170 -0.270 0.000 0.242 808 I C 2.636 178.584 176.117 -0.282 0.000 1.088 808 I CA 1.171 62.314 61.300 -0.263 0.000 1.357 808 I CB -0.207 37.640 38.000 -0.255 0.000 1.051 808 I HN 0.305 nan 8.210 nan 0.000 0.409 809 Q N -0.377 119.182 119.800 -0.403 0.000 2.165 809 Q HA -0.038 4.140 4.340 -0.270 0.000 0.197 809 Q C 1.247 176.778 176.000 -0.782 0.000 0.952 809 Q CA 1.518 56.919 55.803 -0.670 0.000 0.848 809 Q CB 0.008 28.156 28.738 -0.983 0.000 0.931 809 Q HN 0.612 nan 8.270 nan 0.000 0.470 810 Y N -0.569 119.660 120.300 -0.119 0.000 2.557 810 Y HA 0.341 4.727 4.550 -0.273 0.000 0.247 810 Y C 0.048 175.909 175.900 -0.065 0.000 1.164 810 Y CA -0.529 57.523 58.100 -0.080 0.000 1.218 810 Y CB 0.684 39.096 38.460 -0.080 0.000 1.210 810 Y HN -0.037 nan 8.280 nan 0.000 0.529 811 R N 0.432 120.916 120.500 -0.025 0.000 3.641 811 R HA -0.176 4.002 4.340 -0.270 0.000 0.286 811 R C -0.822 175.511 176.300 0.054 0.000 1.153 811 R CA 0.408 56.543 56.100 0.057 0.000 0.775 811 R CB -1.309 29.108 30.300 0.196 0.000 1.215 811 R HN 0.106 nan 8.270 nan 0.000 0.474 812 K N 1.234 121.568 120.400 -0.110 0.000 2.180 812 K HA 0.167 4.325 4.320 -0.270 0.000 0.250 812 K C -0.366 176.136 176.600 -0.164 0.000 1.135 812 K CA 0.177 56.432 56.287 -0.053 0.000 1.037 812 K CB -0.051 32.430 32.500 -0.031 0.000 1.624 812 K HN 0.009 nan 8.250 nan 0.000 0.382 813 F N 1.211 121.174 119.950 0.021 0.000 2.411 813 F HA 0.172 4.535 4.527 -0.274 0.000 0.355 813 F C 1.326 177.137 175.800 0.018 0.000 1.117 813 F CA -0.114 57.897 58.000 0.018 0.000 1.139 813 F CB 1.269 40.273 39.000 0.007 0.000 1.120 813 F HN 0.306 nan 8.300 nan 0.000 0.493 814 T N -1.835 112.821 114.554 0.171 0.000 2.754 814 T HA 0.262 4.450 4.350 -0.270 0.000 0.296 814 T C 0.636 175.416 174.700 0.133 0.000 1.205 814 T CA -0.747 61.424 62.100 0.118 0.000 1.009 814 T CB 1.342 70.253 68.868 0.071 0.000 1.368 814 T HN 0.221 nan 8.240 nan 0.000 0.509 815 S N 0.014 115.785 115.700 0.118 0.000 2.442 815 S HA 0.034 4.341 4.470 -0.270 0.000 0.236 815 S C 2.264 176.934 174.600 0.117 0.000 1.007 815 S CA 1.003 59.306 58.200 0.173 0.000 0.965 815 S CB -0.804 62.503 63.200 0.180 0.000 0.773 815 S HN 0.873 nan 8.310 nan 0.000 0.504 816 A N 1.704 124.562 122.820 0.063 0.000 1.968 816 A HA -0.044 4.113 4.320 -0.270 0.000 0.217 816 A C 2.305 179.951 177.584 0.104 0.000 1.169 816 A CA 1.570 53.626 52.037 0.031 0.000 0.638 816 A CB -0.686 18.328 19.000 0.023 0.000 0.812 816 A HN 0.598 nan 8.150 nan 0.000 0.446 817 S N 0.073 115.844 115.700 0.119 0.000 2.406 817 S HA -0.135 4.173 4.470 -0.270 0.000 0.228 817 S C 1.303 176.069 174.600 0.277 0.000 1.020 817 S CA 1.177 59.468 58.200 0.151 0.000 0.965 817 S CB -0.411 62.792 63.200 0.006 0.000 0.798 817 S HN 0.455 nan 8.310 nan 0.000 0.488 818 D N 1.663 122.235 120.400 0.287 0.000 2.178 818 D HA -0.026 4.452 4.640 -0.270 0.000 0.201 818 D C 1.996 178.561 176.300 0.441 0.000 0.980 818 D CA 0.751 54.986 54.000 0.392 0.000 0.842 818 D CB -0.423 40.644 40.800 0.445 0.000 0.948 818 D HN 0.323 nan 8.370 nan 0.000 0.472 819 V N 0.672 120.697 119.914 0.184 0.000 2.427 819 V HA -0.183 3.774 4.120 -0.270 0.000 0.248 819 V C 2.144 178.381 176.094 0.237 0.000 1.051 819 V CA 1.086 63.364 62.300 -0.036 0.000 1.048 819 V CB -0.383 31.205 31.823 -0.390 0.000 0.666 819 V HN 0.393 nan 8.190 nan 0.000 0.456 820 W N 1.198 122.592 121.300 0.157 0.000 2.333 820 W HA -0.228 4.274 4.660 -0.263 0.000 0.316 820 W C 2.537 179.286 176.519 0.383 0.000 1.215 820 W CA 2.265 59.786 57.345 0.293 0.000 1.278 820 W CB -0.622 28.972 29.460 0.224 0.000 1.154 820 W HN 0.337 nan 8.180 nan 0.000 0.486 821 S N -0.085 116.022 115.700 0.679 0.000 2.370 821 S HA -0.288 4.020 4.470 -0.270 0.000 0.226 821 S C 1.508 176.387 174.600 0.465 0.000 1.033 821 S CA 1.748 60.303 58.200 0.592 0.000 1.011 821 S CB -1.222 62.271 63.200 0.488 0.000 0.852 821 S HN 0.430 nan 8.310 nan 0.000 0.457 822 Y N 2.519 123.012 120.300 0.322 0.000 2.165 822 Y HA -0.144 4.273 4.550 -0.223 0.000 0.286 822 Y C 2.388 178.375 175.900 0.144 0.000 1.155 822 Y CA 1.306 59.554 58.100 0.246 0.000 1.164 822 Y CB -0.958 37.708 38.460 0.343 0.000 0.978 822 Y HN 0.226 nan 8.280 nan 0.000 0.513 823 G N 0.828 109.676 108.800 0.080 0.000 2.446 823 G HA2 -0.263 3.535 3.960 -0.270 0.000 0.217 823 G HA3 -0.263 3.535 3.960 -0.270 0.000 0.217 823 G C 1.568 176.564 174.900 0.160 0.000 1.168 823 G CA 1.300 46.258 45.100 -0.237 0.000 0.771 823 G HN 0.406 nan 8.290 nan 0.000 0.551 824 I N 0.937 121.791 120.570 0.473 0.000 2.226 824 I HA -0.125 3.883 4.170 -0.270 0.000 0.245 824 I C 2.987 179.271 176.117 0.278 0.000 1.100 824 I CA 0.729 62.242 61.300 0.355 0.000 1.374 824 I CB -1.248 36.850 38.000 0.164 0.000 1.057 824 I HN 0.039 nan 8.210 nan 0.000 0.413 825 V N 0.873 120.898 119.914 0.186 0.000 2.332 825 V HA -0.313 3.645 4.120 -0.270 0.000 0.248 825 V C 2.668 178.717 176.094 -0.075 0.000 1.055 825 V CA 1.788 64.126 62.300 0.063 0.000 1.038 825 V CB -0.571 31.212 31.823 -0.067 0.000 0.651 825 V HN 0.353 nan 8.190 nan 0.000 0.450 826 M N -1.729 117.726 119.600 -0.241 0.000 2.108 826 M HA -0.258 4.059 4.480 -0.270 0.000 0.261 826 M C 2.075 178.352 176.300 -0.039 0.000 1.066 826 M CA 2.514 57.680 55.300 -0.222 0.000 1.107 826 M CB -0.513 31.915 32.600 -0.286 0.000 1.356 826 M HN 0.554 nan 8.290 nan 0.000 0.406 827 W N 1.556 122.808 121.300 -0.079 0.000 2.388 827 W HA -0.133 4.358 4.660 -0.282 0.000 0.294 827 W C 2.049 178.533 176.519 -0.058 0.000 1.212 827 W CA 1.490 58.820 57.345 -0.025 0.000 1.271 827 W CB -0.006 29.502 29.460 0.081 0.000 1.126 827 W HN 0.185 nan 8.180 nan 0.000 0.535 828 E N -0.348 119.988 120.200 0.227 0.000 2.077 828 E HA -0.247 3.941 4.350 -0.270 0.000 0.193 828 E C 2.080 178.625 176.600 -0.092 0.000 0.989 828 E CA 1.862 58.321 56.400 0.099 0.000 0.800 828 E CB -0.550 29.290 29.700 0.234 0.000 0.746 828 E HN 0.159 nan 8.360 nan 0.000 0.452 829 V N 1.273 121.121 119.914 -0.110 0.000 2.307 829 V HA -0.256 3.701 4.120 -0.270 0.000 0.245 829 V C 2.225 178.095 176.094 -0.374 0.000 1.045 829 V CA 1.412 63.596 62.300 -0.194 0.000 1.024 829 V CB -0.297 31.427 31.823 -0.165 0.000 0.651 829 V HN 0.337 nan 8.190 nan 0.000 0.449 830 M N 0.736 120.120 119.600 -0.359 0.000 2.374 830 M HA -0.044 4.274 4.480 -0.270 0.000 0.264 830 M C 2.172 178.183 176.300 -0.481 0.000 1.067 830 M CA 1.730 56.780 55.300 -0.417 0.000 1.103 830 M CB -1.413 31.013 32.600 -0.289 0.000 1.402 830 M HN 0.617 nan 8.290 nan 0.000 0.444 831 S N -1.679 113.701 115.700 -0.533 0.000 2.575 831 S HA 0.005 4.312 4.470 -0.270 0.000 0.215 831 S C 0.215 174.761 174.600 -0.090 0.000 0.966 831 S CA -0.487 57.455 58.200 -0.430 0.000 0.911 831 S CB -0.644 62.029 63.200 -0.878 0.000 0.780 831 S HN 0.469 nan 8.310 nan 0.000 0.514 832 Y N 1.089 121.317 120.300 -0.120 0.000 3.389 832 Y HA -0.136 4.256 4.550 -0.264 0.000 0.213 832 Y C 1.286 177.181 175.900 -0.009 0.000 1.272 832 Y CA 0.663 58.747 58.100 -0.027 0.000 1.444 832 Y CB -1.963 36.490 38.460 -0.012 0.000 1.445 832 Y HN 0.727 nan 8.280 nan 0.000 0.583 833 G N -0.544 108.297 108.800 0.069 0.000 2.142 833 G HA2 -0.241 3.557 3.960 -0.270 0.000 0.225 833 G HA3 -0.241 3.557 3.960 -0.270 0.000 0.225 833 G C -0.097 174.877 174.900 0.122 0.000 1.015 833 G CA 0.009 45.178 45.100 0.115 0.000 0.716 833 G HN 0.535 nan 8.290 nan 0.000 0.508 834 E N 0.203 120.438 120.200 0.058 0.000 2.404 834 E HA 0.426 4.613 4.350 -0.270 0.000 0.261 834 E C 0.959 177.701 176.600 0.236 0.000 1.074 834 E CA -0.635 55.843 56.400 0.132 0.000 0.917 834 E CB 0.321 30.070 29.700 0.082 0.000 0.965 834 E HN 0.444 nan 8.360 nan 0.000 0.433 835 R N 4.316 124.942 120.500 0.211 0.000 2.401 835 R HA 0.175 4.353 4.340 -0.270 0.000 0.299 835 R C -2.109 174.139 176.300 -0.086 0.000 1.064 835 R CA -1.532 54.651 56.100 0.137 0.000 1.000 835 R CB 0.215 30.598 30.300 0.137 0.000 0.973 835 R HN 0.358 nan 8.270 nan 0.000 0.438 836 P HA -0.075 nan 4.420 nan 0.000 0.261 836 P C -1.063 175.763 177.300 -0.791 0.000 1.183 836 P CA 0.557 63.109 63.100 -0.912 0.000 0.761 836 P CB 0.062 31.201 31.700 -0.935 0.000 0.785 837 Y N 0.577 120.138 120.300 -1.231 0.000 4.668 837 Y HA -0.338 4.048 4.550 -0.273 0.000 0.234 837 Y C 1.264 177.027 175.900 -0.228 0.000 1.056 837 Y CA 0.909 58.548 58.100 -0.769 0.000 2.025 837 Y CB -2.894 35.303 38.460 -0.439 0.000 1.613 837 Y HN 0.462 nan 8.280 nan 0.000 0.653 838 W N -1.131 120.194 121.300 0.042 0.000 2.152 838 W HA -0.416 4.084 4.660 -0.265 0.000 0.285 838 W C 1.339 177.894 176.519 0.060 0.000 1.275 838 W CA 1.416 58.809 57.345 0.081 0.000 1.220 838 W CB -1.544 27.964 29.460 0.080 0.000 0.889 838 W HN 0.153 nan 8.180 nan 0.000 0.529 839 D N 1.497 122.101 120.400 0.339 0.000 2.325 839 D HA 0.178 4.656 4.640 -0.270 0.000 0.225 839 D C 0.884 177.255 176.300 0.118 0.000 1.096 839 D CA 0.468 54.575 54.000 0.178 0.000 0.844 839 D CB -0.225 40.657 40.800 0.137 0.000 0.925 839 D HN 0.019 nan 8.370 nan 0.000 0.513 840 M N 0.967 120.647 119.600 0.133 0.000 2.249 840 M HA -0.018 4.300 4.480 -0.270 0.000 0.340 840 M C 1.080 177.376 176.300 -0.006 0.000 1.166 840 M CA 0.126 55.453 55.300 0.045 0.000 1.115 840 M CB 0.679 33.293 32.600 0.023 0.000 1.606 840 M HN -0.114 nan 8.290 nan 0.000 0.448 841 S N 2.048 117.730 115.700 -0.030 0.000 2.593 841 S HA 0.134 4.442 4.470 -0.270 0.000 0.269 841 S C 0.817 175.364 174.600 -0.088 0.000 1.334 841 S CA -0.750 57.425 58.200 -0.042 0.000 1.015 841 S CB 0.670 63.848 63.200 -0.037 0.000 0.912 841 S HN 0.706 nan 8.310 nan 0.000 0.541 842 N N 1.420 120.074 118.700 -0.077 0.000 2.094 842 N HA -0.129 4.448 4.740 -0.270 0.000 0.191 842 N C 1.794 177.223 175.510 -0.135 0.000 1.023 842 N CA 1.470 54.453 53.050 -0.111 0.000 0.857 842 N CB -0.562 37.885 38.487 -0.066 0.000 1.013 842 N HN 0.610 nan 8.380 nan 0.000 0.426 843 Q N 0.758 120.497 119.800 -0.101 0.000 2.124 843 Q HA -0.079 4.099 4.340 -0.270 0.000 0.202 843 Q C 1.197 177.125 176.000 -0.120 0.000 0.977 843 Q CA 1.066 56.808 55.803 -0.102 0.000 0.850 843 Q CB -0.439 28.256 28.738 -0.073 0.000 0.901 843 Q HN 0.406 nan 8.270 nan 0.000 0.429 844 D N -0.351 119.976 120.400 -0.121 0.000 2.178 844 D HA -0.076 4.401 4.640 -0.270 0.000 0.202 844 D C 2.020 178.198 176.300 -0.203 0.000 0.974 844 D CA 0.471 54.390 54.000 -0.134 0.000 0.841 844 D CB 0.041 40.777 40.800 -0.106 0.000 0.953 844 D HN 0.016 nan 8.370 nan 0.000 0.478 845 V N 1.143 120.889 119.914 -0.280 0.000 2.295 845 V HA -0.217 3.741 4.120 -0.270 0.000 0.246 845 V C 2.502 178.375 176.094 -0.369 0.000 1.049 845 V CA 1.118 63.127 62.300 -0.485 0.000 1.024 845 V CB -0.336 31.064 31.823 -0.705 0.000 0.648 845 V HN 0.195 nan 8.190 nan 0.000 0.447 846 I N -0.321 120.086 120.570 -0.271 0.000 2.163 846 I HA -0.301 3.707 4.170 -0.270 0.000 0.243 846 I C 2.557 178.586 176.117 -0.146 0.000 1.085 846 I CA 1.824 63.000 61.300 -0.207 0.000 1.347 846 I CB -0.460 37.435 38.000 -0.176 0.000 1.044 846 I HN 0.289 nan 8.210 nan 0.000 0.408 847 K N 0.805 121.129 120.400 -0.126 0.000 2.097 847 K HA -0.105 4.052 4.320 -0.270 0.000 0.205 847 K C 2.273 178.838 176.600 -0.058 0.000 1.050 847 K CA 1.392 57.629 56.287 -0.082 0.000 0.938 847 K CB -0.253 32.202 32.500 -0.075 0.000 0.718 847 K HN 0.312 nan 8.250 nan 0.000 0.442 848 A N 1.603 124.371 122.820 -0.087 0.000 1.877 848 A HA -0.144 4.014 4.320 -0.270 0.000 0.216 848 A C 2.139 179.776 177.584 0.089 0.000 1.186 848 A CA 1.279 53.297 52.037 -0.032 0.000 0.620 848 A CB -0.607 18.289 19.000 -0.173 0.000 0.822 848 A HN 0.165 nan 8.150 nan 0.000 0.443 849 I N -0.360 120.235 120.570 0.040 0.000 2.208 849 I HA -0.278 3.730 4.170 -0.270 0.000 0.245 849 I C 2.436 178.603 176.117 0.084 0.000 1.097 849 I CA 1.639 63.000 61.300 0.103 0.000 1.363 849 I CB -0.449 37.584 38.000 0.054 0.000 1.051 849 I HN 0.432 nan 8.210 nan 0.000 0.413 850 E N 0.683 120.897 120.200 0.022 0.000 2.153 850 E HA -0.264 3.924 4.350 -0.270 0.000 0.194 850 E C 1.825 178.451 176.600 0.042 0.000 0.988 850 E CA 1.434 57.846 56.400 0.019 0.000 0.811 850 E CB -0.088 29.604 29.700 -0.014 0.000 0.746 850 E HN 0.645 nan 8.360 nan 0.000 0.466 851 E N -0.619 119.614 120.200 0.055 0.000 2.489 851 E HA 0.039 4.227 4.350 -0.270 0.000 0.193 851 E C 1.129 177.784 176.600 0.090 0.000 1.057 851 E CA 0.588 57.026 56.400 0.064 0.000 0.866 851 E CB 0.474 30.209 29.700 0.058 0.000 0.916 851 E HN 0.190 nan 8.360 nan 0.000 0.500 852 G N 0.727 109.594 108.800 0.112 0.000 2.179 852 G HA2 -0.335 3.463 3.960 -0.270 0.000 0.220 852 G HA3 -0.335 3.463 3.960 -0.270 0.000 0.220 852 G C -0.175 174.797 174.900 0.120 0.000 0.990 852 G CA -0.001 45.164 45.100 0.108 0.000 0.646 852 G HN 0.441 nan 8.290 nan 0.000 0.517 853 Y N 2.798 123.130 120.300 0.053 0.000 2.610 853 Y HA 0.512 4.902 4.550 -0.267 0.000 0.332 853 Y C 0.577 176.506 175.900 0.049 0.000 1.201 853 Y CA 0.161 58.297 58.100 0.058 0.000 1.465 853 Y CB 0.470 38.963 38.460 0.056 0.000 1.283 853 Y HN 0.211 nan 8.280 nan 0.000 0.563 854 R N 5.910 125.929 120.500 -0.803 0.000 2.725 854 R HA 0.393 4.570 4.340 -0.270 0.000 0.277 854 R C -1.200 174.538 176.300 -0.937 0.000 0.987 854 R CA -1.223 54.489 56.100 -0.646 0.000 0.901 854 R CB 1.509 31.727 30.300 -0.136 0.000 1.207 854 R HN 0.817 nan 8.270 nan 0.000 0.463 855 L N 4.011 124.785 121.223 -0.748 0.000 2.483 855 L HA 0.157 4.335 4.340 -0.270 0.000 0.276 855 L C -1.540 175.376 176.870 0.076 0.000 1.213 855 L CA -1.025 53.504 54.840 -0.518 0.000 0.843 855 L CB 0.166 41.481 42.059 -1.239 0.000 1.107 855 L HN 0.269 nan 8.230 nan 0.000 0.487 856 P HA 0.156 nan 4.420 nan 0.000 0.278 856 P C -1.073 176.261 177.300 0.056 0.000 1.266 856 P CA -0.672 62.496 63.100 0.114 0.000 0.807 856 P CB 0.851 32.660 31.700 0.182 0.000 1.094 857 A N 2.393 124.876 122.820 -0.561 0.000 2.524 857 A HA 0.321 4.478 4.320 -0.270 0.000 0.250 857 A C -1.895 175.657 177.584 -0.053 0.000 1.078 857 A CA -0.671 51.181 52.037 -0.309 0.000 0.761 857 A CB -1.671 17.115 19.000 -0.356 0.000 1.012 857 A HN 0.406 nan 8.150 nan 0.000 0.500 858 P HA 0.090 nan 4.420 nan 0.000 0.271 858 P C 0.389 177.651 177.300 -0.064 0.000 1.244 858 P CA -0.448 62.571 63.100 -0.134 0.000 0.793 858 P CB 0.304 31.774 31.700 -0.382 0.000 0.984 859 M N 1.999 121.585 119.600 -0.024 0.000 2.261 859 M HA -0.116 4.202 4.480 -0.270 0.000 0.350 859 M C -0.022 176.286 176.300 0.012 0.000 1.343 859 M CA 1.315 56.619 55.300 0.008 0.000 1.003 859 M CB -0.428 32.190 32.600 0.029 0.000 1.848 859 M HN 0.394 nan 8.290 nan 0.000 0.456 860 D N 1.246 121.656 120.400 0.018 0.000 2.946 860 D HA -0.195 4.283 4.640 -0.270 0.000 0.202 860 D C -0.179 176.118 176.300 -0.006 0.000 1.068 860 D CA 0.887 54.905 54.000 0.029 0.000 1.011 860 D CB -1.698 39.138 40.800 0.061 0.000 1.105 860 D HN 0.757 nan 8.370 nan 0.000 0.425 861 C N 2.502 121.777 119.300 -0.042 0.000 2.555 861 C HA 0.374 4.672 4.460 -0.270 0.000 0.385 861 C C -1.744 173.189 174.990 -0.095 0.000 1.296 861 C CA -1.287 57.684 59.018 -0.078 0.000 1.757 861 C CB -0.293 27.395 27.740 -0.086 0.000 2.445 861 C HN 0.038 nan 8.230 nan 0.000 0.571 862 P HA 0.164 nan 4.420 nan 0.000 0.269 862 P C 0.365 177.574 177.300 -0.151 0.000 1.215 862 P CA 0.240 63.134 63.100 -0.343 0.000 0.780 862 P CB 0.584 31.864 31.700 -0.700 0.000 0.898 863 A N 2.843 125.615 122.820 -0.079 0.000 1.933 863 A HA -0.099 4.059 4.320 -0.270 0.000 0.218 863 A C 2.272 179.863 177.584 0.012 0.000 1.175 863 A CA 2.132 54.182 52.037 0.022 0.000 0.628 863 A CB -1.734 17.299 19.000 0.054 0.000 0.814 863 A HN 0.650 nan 8.150 nan 0.000 0.444 864 G N -0.593 108.183 108.800 -0.039 0.000 2.422 864 G HA2 -0.147 3.651 3.960 -0.270 0.000 0.218 864 G HA3 -0.147 3.651 3.960 -0.270 0.000 0.218 864 G C 1.548 176.405 174.900 -0.072 0.000 1.146 864 G CA 0.876 45.948 45.100 -0.047 0.000 0.769 864 G HN 0.408 nan 8.290 nan 0.000 0.547 865 L N -0.409 120.765 121.223 -0.081 0.000 2.056 865 L HA -0.074 4.104 4.340 -0.270 0.000 0.207 865 L C 2.617 179.433 176.870 -0.089 0.000 1.078 865 L CA 1.502 56.289 54.840 -0.087 0.000 0.749 865 L CB -0.470 41.535 42.059 -0.091 0.000 0.901 865 L HN 0.407 nan 8.230 nan 0.000 0.433 866 H N -0.563 118.431 119.070 -0.125 0.000 2.387 866 H HA -0.235 4.166 4.556 -0.259 0.000 0.299 866 H C 2.138 177.367 175.328 -0.165 0.000 1.090 866 H CA 1.776 57.751 56.048 -0.122 0.000 1.332 866 H CB 0.378 30.112 29.762 -0.048 0.000 1.386 866 H HN 0.325 nan 8.280 nan 0.000 0.516 867 Q N 0.892 120.561 119.800 -0.217 0.000 2.124 867 Q HA -0.116 4.062 4.340 -0.270 0.000 0.202 867 Q C 2.404 178.217 176.000 -0.311 0.000 0.977 867 Q CA 1.261 56.909 55.803 -0.258 0.000 0.850 867 Q CB -0.485 28.182 28.738 -0.120 0.000 0.901 867 Q HN 0.458 nan 8.270 nan 0.000 0.429 868 L N -0.485 120.577 121.223 -0.268 0.000 2.083 868 L HA -0.080 4.097 4.340 -0.270 0.000 0.209 868 L C 1.972 178.572 176.870 -0.449 0.000 1.083 868 L CA 1.764 56.442 54.840 -0.271 0.000 0.752 868 L CB -0.454 41.504 42.059 -0.169 0.000 0.899 868 L HN 0.341 nan 8.230 nan 0.000 0.433 869 M N -1.225 118.005 119.600 -0.618 0.000 2.080 869 M HA -0.266 4.051 4.480 -0.270 0.000 0.260 869 M C 2.219 177.662 176.300 -1.429 0.000 1.068 869 M CA 1.949 56.548 55.300 -1.168 0.000 1.109 869 M CB -0.640 31.220 32.600 -1.233 0.000 1.342 869 M HN 0.258 nan 8.290 nan 0.000 0.405 870 L N -0.037 120.625 121.223 -0.935 0.000 2.079 870 L HA -0.268 3.910 4.340 -0.270 0.000 0.210 870 L C 2.030 178.673 176.870 -0.378 0.000 1.081 870 L CA 1.096 55.629 54.840 -0.512 0.000 0.752 870 L CB -0.980 40.866 42.059 -0.356 0.000 0.896 870 L HN 0.324 nan 8.230 nan 0.000 0.433 871 D N -0.479 119.696 120.400 -0.375 0.000 2.117 871 D HA -0.150 4.328 4.640 -0.270 0.000 0.197 871 D C 2.249 178.387 176.300 -0.269 0.000 0.987 871 D CA 1.245 55.094 54.000 -0.252 0.000 0.829 871 D CB -0.360 40.314 40.800 -0.209 0.000 0.961 871 D HN 0.373 nan 8.370 nan 0.000 0.460 872 C N 0.277 119.316 119.300 -0.434 0.000 2.419 872 C HA -0.116 4.182 4.460 -0.270 0.000 0.281 872 C C 1.564 176.355 174.990 -0.333 0.000 1.336 872 C CA -0.053 58.730 59.018 -0.392 0.000 1.770 872 C CB -0.922 26.508 27.740 -0.517 0.000 1.929 872 C HN 0.439 nan 8.230 nan 0.000 0.509 873 W N 0.722 121.708 121.300 -0.522 0.000 3.305 873 W HA 0.293 4.822 4.660 -0.219 0.000 0.392 873 W C 0.469 176.796 176.519 -0.320 0.000 1.121 873 W CA -0.613 56.153 57.345 -0.965 0.000 1.909 873 W CB -1.150 27.634 29.460 -1.126 0.000 1.065 873 W HN 0.377 nan 8.180 nan 0.000 0.714 874 Q N 0.787 120.637 119.800 0.083 0.000 2.330 874 Q HA -0.067 4.110 4.340 -0.270 0.000 0.279 874 Q C 1.725 177.914 176.000 0.315 0.000 1.024 874 Q CA 0.284 56.178 55.803 0.150 0.000 0.900 874 Q CB 1.576 30.356 28.738 0.070 0.000 1.221 874 Q HN 0.037 nan 8.270 nan 0.000 0.396 875 K N 3.137 123.692 120.400 0.258 0.000 2.063 875 K HA -0.116 4.042 4.320 -0.270 0.000 0.208 875 K C 0.242 176.934 176.600 0.152 0.000 1.048 875 K CA 1.336 57.765 56.287 0.236 0.000 0.928 875 K CB 0.153 32.742 32.500 0.147 0.000 0.713 875 K HN 0.574 nan 8.250 nan 0.000 0.442 876 E N 1.046 121.311 120.200 0.109 0.000 2.152 876 E HA 0.121 4.309 4.350 -0.270 0.000 0.285 876 E C 1.256 177.900 176.600 0.074 0.000 1.043 876 E CA -0.125 56.315 56.400 0.066 0.000 0.839 876 E CB 1.255 30.979 29.700 0.039 0.000 1.069 876 E HN 0.558 nan 8.360 nan 0.000 0.399 877 R N 2.502 123.040 120.500 0.063 0.000 2.127 877 R HA -0.116 4.062 4.340 -0.270 0.000 0.238 877 R C 1.537 177.858 176.300 0.035 0.000 1.134 877 R CA 1.532 57.672 56.100 0.067 0.000 0.975 877 R CB -0.318 30.008 30.300 0.043 0.000 0.865 877 R HN 0.334 nan 8.270 nan 0.000 0.447 878 A N 1.405 124.236 122.820 0.018 0.000 2.121 878 A HA -0.060 4.098 4.320 -0.270 0.000 0.218 878 A C 1.512 179.093 177.584 -0.005 0.000 1.154 878 A CA 0.902 52.940 52.037 0.002 0.000 0.679 878 A CB -0.070 18.929 19.000 -0.002 0.000 0.795 878 A HN 0.305 nan 8.150 nan 0.000 0.458 879 E N 0.198 120.401 120.200 0.005 0.000 2.478 879 E HA 0.018 4.206 4.350 -0.270 0.000 0.194 879 E C 0.339 176.925 176.600 -0.023 0.000 1.045 879 E CA 0.057 56.453 56.400 -0.006 0.000 0.868 879 E CB 0.019 29.722 29.700 0.005 0.000 0.885 879 E HN 0.586 nan 8.360 nan 0.000 0.505 880 R N 2.117 122.605 120.500 -0.020 0.000 2.594 880 R HA 0.151 4.329 4.340 -0.270 0.000 0.272 880 R C -2.083 174.157 176.300 -0.101 0.000 1.074 880 R CA -1.383 54.683 56.100 -0.056 0.000 1.105 880 R CB -0.167 30.117 30.300 -0.026 0.000 1.008 880 R HN -0.039 nan 8.270 nan 0.000 0.472 881 P HA 0.078 nan 4.420 nan 0.000 0.272 881 P C -0.958 176.205 177.300 -0.229 0.000 1.230 881 P CA -0.230 62.775 63.100 -0.159 0.000 0.788 881 P CB 0.680 32.281 31.700 -0.165 0.000 0.949 882 K N 0.638 120.925 120.400 -0.189 0.000 2.090 882 K HA 0.286 4.444 4.320 -0.270 0.000 0.250 882 K C 1.087 177.536 176.600 -0.252 0.000 1.004 882 K CA -0.215 55.940 56.287 -0.220 0.000 0.919 882 K CB -0.354 32.092 32.500 -0.090 0.000 1.045 882 K HN 0.223 nan 8.250 nan 0.000 0.471 883 F N 0.385 120.264 119.950 -0.118 0.000 2.161 883 F HA -0.221 4.231 4.527 -0.125 0.000 0.300 883 F C 2.542 178.257 175.800 -0.143 0.000 1.089 883 F CA 1.438 59.329 58.000 -0.182 0.000 1.282 883 F CB -0.469 38.420 39.000 -0.186 0.000 1.010 883 F HN 0.635 nan 8.300 nan 0.000 0.485 884 E N 0.048 120.292 120.200 0.073 0.000 2.085 884 E HA -0.252 3.936 4.350 -0.270 0.000 0.194 884 E C 2.113 178.710 176.600 -0.005 0.000 0.994 884 E CA 1.781 58.197 56.400 0.028 0.000 0.801 884 E CB -0.405 29.308 29.700 0.021 0.000 0.743 884 E HN 0.658 nan 8.360 nan 0.000 0.453 885 Q N -0.735 119.045 119.800 -0.034 0.000 2.119 885 Q HA 0.003 4.181 4.340 -0.270 0.000 0.201 885 Q C 2.495 178.462 176.000 -0.056 0.000 0.972 885 Q CA 1.708 57.482 55.803 -0.049 0.000 0.847 885 Q CB -0.229 28.468 28.738 -0.068 0.000 0.903 885 Q HN 0.492 nan 8.270 nan 0.000 0.433 886 I N -0.034 120.488 120.570 -0.080 0.000 2.179 886 I HA -0.273 3.735 4.170 -0.270 0.000 0.242 886 I C 2.199 178.293 176.117 -0.038 0.000 1.088 886 I CA 0.874 62.124 61.300 -0.083 0.000 1.357 886 I CB -0.335 37.562 38.000 -0.172 0.000 1.051 886 I HN 0.041 nan 8.210 nan 0.000 0.409 887 V N 1.200 121.099 119.914 -0.025 0.000 2.282 887 V HA -0.288 3.670 4.120 -0.270 0.000 0.249 887 V C 2.601 178.693 176.094 -0.003 0.000 1.057 887 V CA 2.351 64.648 62.300 -0.005 0.000 1.032 887 V CB -1.567 30.259 31.823 0.005 0.000 0.645 887 V HN 0.608 nan 8.190 nan 0.000 0.447 888 G N -0.365 108.430 108.800 -0.008 0.000 2.418 888 G HA2 -0.226 3.572 3.960 -0.270 0.000 0.217 888 G HA3 -0.226 3.572 3.960 -0.270 0.000 0.217 888 G C 1.581 176.475 174.900 -0.010 0.000 1.158 888 G CA 1.108 46.203 45.100 -0.007 0.000 0.771 888 G HN 0.498 nan 8.290 nan 0.000 0.545 889 I N 0.369 120.928 120.570 -0.018 0.000 2.179 889 I HA -0.136 3.872 4.170 -0.270 0.000 0.242 889 I C 2.686 178.795 176.117 -0.012 0.000 1.088 889 I CA 0.764 62.051 61.300 -0.021 0.000 1.357 889 I CB -0.188 37.791 38.000 -0.035 0.000 1.051 889 I HN 0.126 nan 8.210 nan 0.000 0.409 890 L N -0.021 121.200 121.223 -0.003 0.000 2.093 890 L HA -0.201 3.976 4.340 -0.270 0.000 0.208 890 L C 2.102 178.974 176.870 0.004 0.000 1.085 890 L CA 1.030 55.873 54.840 0.005 0.000 0.755 890 L CB -0.718 41.357 42.059 0.026 0.000 0.904 890 L HN 0.229 nan 8.230 nan 0.000 0.435 891 D N 0.513 120.915 120.400 0.004 0.000 2.123 891 D HA -0.172 4.306 4.640 -0.270 0.000 0.196 891 D C 2.195 178.496 176.300 0.003 0.000 0.992 891 D CA 1.211 55.213 54.000 0.004 0.000 0.833 891 D CB -0.014 40.789 40.800 0.004 0.000 0.954 891 D HN 0.259 nan 8.370 nan 0.000 0.455 892 K N -0.221 120.179 120.400 -0.000 0.000 2.097 892 K HA -0.009 4.149 4.320 -0.270 0.000 0.205 892 K C 2.205 178.807 176.600 0.003 0.000 1.050 892 K CA 0.772 57.060 56.287 0.001 0.000 0.938 892 K CB -0.043 32.456 32.500 -0.003 0.000 0.718 892 K HN 0.172 nan 8.250 nan 0.000 0.442 893 M N 0.192 119.792 119.600 -0.000 0.000 2.254 893 M HA -0.098 4.220 4.480 -0.270 0.000 0.265 893 M C 2.017 178.322 176.300 0.007 0.000 1.066 893 M CA 1.355 56.656 55.300 0.001 0.000 1.123 893 M CB -0.220 32.372 32.600 -0.012 0.000 1.388 893 M HN 0.096 nan 8.290 nan 0.000 0.425 894 I N -0.332 120.241 120.570 0.006 0.000 2.202 894 I HA -0.263 3.745 4.170 -0.270 0.000 0.242 894 I C 2.708 178.832 176.117 0.012 0.000 1.091 894 I CA 1.260 62.566 61.300 0.009 0.000 1.368 894 I CB -0.403 37.601 38.000 0.007 0.000 1.058 894 I HN 0.252 nan 8.210 nan 0.000 0.410 895 R N 0.832 121.338 120.500 0.010 0.000 2.096 895 R HA -0.146 4.032 4.340 -0.270 0.000 0.235 895 R C 0.606 176.915 176.300 0.014 0.000 1.127 895 R CA 1.372 57.478 56.100 0.010 0.000 0.968 895 R CB 0.050 30.355 30.300 0.008 0.000 0.861 895 R HN 0.206 nan 8.270 nan 0.000 0.440 896 N N -0.395 118.315 118.700 0.016 0.000 2.762 896 N HA 0.205 4.783 4.740 -0.270 0.000 0.252 896 N C -2.385 173.145 175.510 0.033 0.000 1.269 896 N CA -2.163 50.900 53.050 0.022 0.000 0.799 896 N CB 1.726 40.224 38.487 0.019 0.000 1.173 896 N HN -0.110 nan 8.380 nan 0.000 0.516 897 P HA -0.033 nan 4.420 nan 0.000 0.218 897 P C 0.861 178.225 177.300 0.107 0.000 1.149 897 P CA 0.844 63.978 63.100 0.057 0.000 0.817 897 P CB 0.409 32.143 31.700 0.056 0.000 0.785 898 N N -0.419 118.341 118.700 0.100 0.000 2.205 898 N HA -0.124 4.453 4.740 -0.270 0.000 0.186 898 N C 1.701 177.301 175.510 0.151 0.000 1.015 898 N CA 1.755 54.883 53.050 0.129 0.000 0.862 898 N CB -0.837 37.679 38.487 0.048 0.000 0.986 898 N HN 0.249 nan 8.380 nan 0.000 0.429 899 S N 0.072 115.823 115.700 0.086 0.000 2.474 899 S HA 0.076 4.383 4.470 -0.270 0.000 0.235 899 S C 1.920 176.549 174.600 0.049 0.000 0.997 899 S CA 0.694 58.931 58.200 0.060 0.000 0.949 899 S CB -0.153 63.065 63.200 0.030 0.000 0.766 899 S HN 0.303 nan 8.310 nan 0.000 0.517 900 A N 1.264 124.108 122.820 0.040 0.000 2.125 900 A HA -0.069 4.089 4.320 -0.270 0.000 0.219 900 A C 1.884 179.386 177.584 -0.137 0.000 1.156 900 A CA 1.134 53.135 52.037 -0.060 0.000 0.671 900 A CB -0.841 18.093 19.000 -0.110 0.000 0.794 900 A HN 0.787 nan 8.150 nan 0.000 0.459 901 H N -2.047 117.024 119.070 0.003 0.000 2.553 901 H HA 0.128 4.524 4.556 -0.266 0.000 0.265 901 H C 1.043 176.375 175.328 0.005 0.000 0.964 901 H CA 0.807 56.859 56.048 0.006 0.000 1.156 901 H CB -0.250 29.515 29.762 0.006 0.000 1.411 901 H HN 0.818 nan 8.280 nan 0.000 0.558 902 H N 0.000 119.124 119.070 0.091 0.000 2.539 902 H HA 0.000 4.394 4.556 -0.270 0.000 0.296 902 H CA 0.000 56.080 56.048 0.053 0.000 1.023 902 H CB 0.000 29.788 29.762 0.044 0.000 1.292 902 H HN 0.000 nan 8.280 nan 0.000 0.496