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 2qy0_1_D DATA FIRST_RESID 447 DATA SEQUENCE IIGGQKAKMG NFPWQVFTNI HGRGGGALLG DRWILTAAHT LYPKEHXXXS DATA SEQUENCE NASLDVFLGH TNVEELMKLG NHPIRRVSVH PDYRQDESYN FEGDIALLEL DATA SEQUENCE ENSVTLGPNL LPICLPDNDT FYDLGLMGYV SGFGVMEEKI AHDLRFVRLP DATA SEQUENCE VANPQAcENW LRGKNRMDVF SQNMFcAGHP SLKQDAcQGD SGGVFAVRDP DATA SEQUENCE NTDRWVATGI VSWGIGcSRG YGFYTKVLNY VDWIKKEMEE 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 447 I HA 0.000 nan 4.170 nan 0.000 0.288 447 I C 0.000 176.094 176.117 -0.038 0.000 1.063 447 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 447 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 448 I N 3.848 124.397 120.570 -0.034 0.000 2.437 448 I HA 0.538 4.708 4.170 0.001 0.000 0.298 448 I C 1.290 177.374 176.117 -0.056 0.000 0.984 448 I CA -0.187 61.089 61.300 -0.040 0.000 1.214 448 I CB 1.845 39.829 38.000 -0.027 0.000 1.365 448 I HN 0.883 nan 8.210 nan 0.000 0.469 449 G N 3.844 112.606 108.800 -0.062 0.000 2.203 449 G HA2 -0.191 3.770 3.960 0.001 0.000 0.263 449 G HA3 -0.191 3.770 3.960 0.001 0.000 0.263 449 G C 0.366 175.196 174.900 -0.116 0.000 1.012 449 G CA 0.268 45.323 45.100 -0.075 0.000 0.749 449 G HN 1.021 nan 8.290 nan 0.000 0.512 450 G N -1.572 107.141 108.800 -0.144 0.000 2.613 450 G HA2 0.681 4.641 3.960 0.001 0.000 0.303 450 G HA3 0.681 4.641 3.960 0.001 0.000 0.303 450 G C -0.219 174.514 174.900 -0.279 0.000 1.312 450 G CA -0.468 44.481 45.100 -0.251 0.000 1.036 450 G HN 0.500 nan 8.290 nan 0.000 0.513 451 Q N -0.811 118.708 119.800 -0.470 0.000 2.416 451 Q HA 0.351 4.692 4.340 0.001 0.000 0.279 451 Q C -0.687 175.205 176.000 -0.180 0.000 1.101 451 Q CA -0.868 54.742 55.803 -0.321 0.000 0.830 451 Q CB 2.442 30.959 28.738 -0.367 0.000 1.402 451 Q HN 0.327 nan 8.270 nan 0.000 0.445 452 K N 0.993 121.387 120.400 -0.010 0.000 2.447 452 K HA 0.219 4.540 4.320 0.001 0.000 0.281 452 K C -0.439 176.317 176.600 0.260 0.000 1.031 452 K CA -0.137 56.206 56.287 0.094 0.000 1.019 452 K CB 0.502 33.049 32.500 0.079 0.000 0.918 452 K HN 0.610 nan 8.250 nan 0.000 0.476 453 A N 2.976 125.977 122.820 0.303 0.000 2.445 453 A HA 0.085 4.405 4.320 0.001 0.000 0.242 453 A C 0.059 177.722 177.584 0.131 0.000 1.075 453 A CA -0.273 51.950 52.037 0.310 0.000 0.777 453 A CB 0.431 19.569 19.000 0.231 0.000 1.013 453 A HN 0.537 nan 8.150 nan 0.000 0.493 454 K N 1.930 122.353 120.400 0.038 0.000 2.139 454 K HA 0.460 4.781 4.320 0.001 0.000 0.243 454 K C 0.266 176.790 176.600 -0.127 0.000 0.983 454 K CA -0.843 55.421 56.287 -0.039 0.000 0.890 454 K CB 1.372 33.841 32.500 -0.052 0.000 1.090 454 K HN 0.769 nan 8.250 nan 0.000 0.445 455 M N 1.933 121.446 119.600 -0.145 0.000 2.268 455 M HA 0.166 4.647 4.480 0.001 0.000 0.349 455 M C 1.380 177.538 176.300 -0.237 0.000 1.485 455 M CA 1.320 56.495 55.300 -0.208 0.000 1.094 455 M CB -0.277 32.187 32.600 -0.225 0.000 1.843 455 M HN 1.139 nan 8.290 nan 0.000 0.460 456 G N 3.514 112.140 108.800 -0.291 0.000 2.218 456 G HA2 -0.276 3.684 3.960 0.001 0.000 0.216 456 G HA3 -0.276 3.684 3.960 0.001 0.000 0.216 456 G C 0.791 175.365 174.900 -0.543 0.000 0.994 456 G CA 0.352 45.245 45.100 -0.347 0.000 0.637 456 G HN 0.712 nan 8.290 nan 0.000 0.505 457 N N -0.479 117.837 118.700 -0.641 0.000 2.106 457 N HA 0.078 4.819 4.740 0.001 0.000 0.188 457 N C 0.280 174.717 175.510 -1.787 0.000 1.029 457 N CA 1.332 53.695 53.050 -1.145 0.000 0.848 457 N CB -0.091 37.757 38.487 -1.064 0.000 1.007 457 N HN 0.388 nan 8.380 nan 0.000 0.423 458 F N -0.038 119.369 119.950 -0.906 0.000 2.523 458 F HA 0.339 4.867 4.527 0.001 0.000 0.322 458 F C -1.905 173.161 175.800 -1.225 0.000 1.361 458 F CA -1.729 55.439 58.000 -1.387 0.000 1.151 458 F CB 1.507 39.954 39.000 -0.922 0.000 1.391 458 F HN -0.075 nan 8.300 nan 0.000 0.566 459 P HA -0.120 nan 4.420 nan 0.000 0.234 459 P C 0.819 177.989 177.300 -0.218 0.000 1.167 459 P CA 1.016 63.850 63.100 -0.442 0.000 0.763 459 P CB -0.161 31.348 31.700 -0.320 0.000 0.835 460 W N -0.641 120.669 121.300 0.017 0.000 3.077 460 W HA 0.367 5.028 4.660 0.001 0.000 0.266 460 W C 0.667 177.247 176.519 0.102 0.000 1.300 460 W CA -0.518 56.861 57.345 0.057 0.000 1.586 460 W CB -1.403 28.096 29.460 0.064 0.000 1.103 460 W HN -0.170 nan 8.180 nan 0.000 0.652 461 Q N 2.246 122.052 119.800 0.011 0.000 2.364 461 Q HA 0.318 4.658 4.340 0.001 0.000 0.267 461 Q C -0.714 175.459 176.000 0.288 0.000 0.999 461 Q CA 0.200 56.117 55.803 0.191 0.000 0.886 461 Q CB 1.077 29.844 28.738 0.048 0.000 1.243 461 Q HN 0.113 nan 8.270 nan 0.000 0.415 462 V N 5.033 125.157 119.914 0.351 0.000 2.769 462 V HA 0.500 4.621 4.120 0.001 0.000 0.312 462 V C -0.947 175.422 176.094 0.460 0.000 1.061 462 V CA -0.824 61.678 62.300 0.336 0.000 0.931 462 V CB 1.641 33.603 31.823 0.231 0.000 1.010 462 V HN 0.810 nan 8.190 nan 0.000 0.433 463 F N 3.449 123.522 119.950 0.205 0.000 2.426 463 F HA 0.684 5.212 4.527 0.001 0.000 0.348 463 F C 0.348 176.229 175.800 0.136 0.000 1.124 463 F CA -0.144 57.899 58.000 0.070 0.000 1.008 463 F CB 1.576 40.379 39.000 -0.328 0.000 1.139 463 F HN 0.641 nan 8.300 nan 0.000 0.452 464 T N 1.962 116.539 114.554 0.039 0.000 2.912 464 T HA 0.423 4.773 4.350 0.001 0.000 0.288 464 T C -1.007 173.689 174.700 -0.006 0.000 1.030 464 T CA -0.914 61.249 62.100 0.105 0.000 1.020 464 T CB 1.691 70.581 68.868 0.037 0.000 1.056 464 T HN 0.582 nan 8.240 nan 0.000 0.480 465 N N 1.454 120.252 118.700 0.164 0.000 2.707 465 N HA 0.378 5.119 4.740 0.001 0.000 0.249 465 N C -0.256 175.292 175.510 0.062 0.000 1.299 465 N CA -0.619 52.513 53.050 0.137 0.000 0.769 465 N CB 0.044 38.724 38.487 0.322 0.000 1.236 465 N HN 0.742 nan 8.380 nan 0.000 0.524 466 I N 0.110 120.682 120.570 0.003 0.000 3.098 466 I HA 0.116 4.286 4.170 0.001 0.000 0.241 466 I C 0.534 176.521 176.117 -0.216 0.000 1.081 466 I CA -0.001 61.241 61.300 -0.096 0.000 1.487 466 I CB 0.009 37.979 38.000 -0.051 0.000 1.366 466 I HN 0.396 nan 8.210 nan 0.000 0.463 467 H N 1.432 120.494 119.070 -0.013 0.000 2.507 467 H HA 0.481 5.037 4.556 0.001 0.000 0.281 467 H C 0.065 175.404 175.328 0.017 0.000 1.160 467 H CA 0.359 56.408 56.048 0.002 0.000 0.981 467 H CB 0.378 30.140 29.762 -0.001 0.000 1.665 467 H HN 0.485 nan 8.280 nan 0.000 0.554 468 G N 0.958 109.813 108.800 0.092 0.000 2.497 468 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 468 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 468 G C -0.752 174.161 174.900 0.022 0.000 1.288 468 G CA -1.159 43.983 45.100 0.069 0.000 0.899 468 G HN 0.355 nan 8.290 nan 0.000 0.608 469 R N -0.141 120.348 120.500 -0.018 0.000 2.623 469 R HA 0.497 4.838 4.340 0.001 0.000 0.271 469 R C 0.920 177.144 176.300 -0.127 0.000 1.043 469 R CA 1.428 57.433 56.100 -0.159 0.000 1.083 469 R CB 0.283 30.494 30.300 -0.148 0.000 0.974 469 R HN 1.588 nan 8.270 nan 0.000 0.436 470 G N 0.395 109.062 108.800 -0.221 0.000 2.608 470 G HA2 0.532 4.493 3.960 0.001 0.000 0.291 470 G HA3 0.532 4.493 3.960 0.001 0.000 0.291 470 G C -1.375 173.478 174.900 -0.078 0.000 1.425 470 G CA -0.367 44.676 45.100 -0.095 0.000 0.787 470 G HN 0.785 nan 8.290 nan 0.000 0.484 471 G N -2.040 106.779 108.800 0.032 0.000 2.816 471 G HA2 0.978 4.939 3.960 0.001 0.000 0.288 471 G HA3 0.978 4.939 3.960 0.001 0.000 0.288 471 G C -0.231 174.747 174.900 0.131 0.000 1.334 471 G CA -0.086 45.091 45.100 0.128 0.000 0.978 471 G HN 1.702 nan 8.290 nan 0.000 0.493 472 G N -2.140 106.775 108.800 0.192 0.000 2.548 472 G HA2 0.738 4.699 3.960 0.001 0.000 0.301 472 G HA3 0.738 4.699 3.960 0.001 0.000 0.301 472 G C -1.615 173.436 174.900 0.251 0.000 1.349 472 G CA 0.243 45.456 45.100 0.188 0.000 0.792 472 G HN 1.626 nan 8.290 nan 0.000 0.481 473 A N -0.443 122.520 122.820 0.238 0.000 2.374 473 A HA 0.693 5.014 4.320 0.001 0.000 0.305 473 A C -0.864 176.861 177.584 0.236 0.000 1.053 473 A CA -0.613 51.599 52.037 0.292 0.000 0.726 473 A CB 1.717 20.843 19.000 0.211 0.000 1.229 473 A HN 1.553 nan 8.150 nan 0.000 0.431 474 L N 2.789 124.174 121.223 0.269 0.000 2.462 474 L HA 0.408 4.748 4.340 0.001 0.000 0.272 474 L C -0.752 176.232 176.870 0.189 0.000 1.166 474 L CA 0.674 55.641 54.840 0.211 0.000 0.880 474 L CB -0.162 42.013 42.059 0.193 0.000 1.142 474 L HN 0.553 nan 8.230 nan 0.000 0.473 475 L N 6.090 127.427 121.223 0.191 0.000 2.341 475 L HA 0.714 5.055 4.340 0.001 0.000 0.278 475 L C 0.968 177.963 176.870 0.208 0.000 1.005 475 L CA -0.286 54.651 54.840 0.161 0.000 0.818 475 L CB 1.260 43.394 42.059 0.126 0.000 1.259 475 L HN 0.910 nan 8.230 nan 0.000 0.418 476 G N 2.924 111.817 108.800 0.155 0.000 2.566 476 G HA2 -0.331 3.629 3.960 0.001 0.000 0.280 476 G HA3 -0.331 3.629 3.960 0.001 0.000 0.280 476 G C 0.110 175.100 174.900 0.150 0.000 1.225 476 G CA 0.495 45.694 45.100 0.164 0.000 0.966 476 G HN 0.941 nan 8.290 nan 0.000 0.560 477 D N -0.409 120.077 120.400 0.143 0.000 2.501 477 D HA 0.220 4.861 4.640 0.001 0.000 0.224 477 D C 1.302 177.631 176.300 0.048 0.000 1.202 477 D CA 0.583 54.636 54.000 0.088 0.000 0.829 477 D CB -0.116 40.724 40.800 0.067 0.000 1.023 477 D HN 1.057 nan 8.370 nan 0.000 0.499 478 R N -1.434 119.100 120.500 0.057 0.000 2.471 478 R HA 0.248 4.589 4.340 0.001 0.000 0.340 478 R C -1.544 174.545 176.300 -0.352 0.000 0.743 478 R CA -0.666 55.348 56.100 -0.142 0.000 0.989 478 R CB -0.746 29.414 30.300 -0.234 0.000 1.631 478 R HN -0.054 nan 8.270 nan 0.000 0.541 479 W N 1.094 122.407 121.300 0.023 0.000 2.915 479 W HA 0.619 5.279 4.660 0.001 0.000 0.337 479 W C -0.575 175.968 176.519 0.040 0.000 1.102 479 W CA -0.781 56.578 57.345 0.025 0.000 1.224 479 W CB 1.611 31.080 29.460 0.016 0.000 1.416 479 W HN -0.088 nan 8.180 nan 0.000 0.503 480 I N 3.747 124.488 120.570 0.286 0.000 2.436 480 I HA 0.272 4.442 4.170 0.001 0.000 0.289 480 I C -0.809 175.443 176.117 0.225 0.000 1.010 480 I CA -1.043 60.382 61.300 0.209 0.000 1.098 480 I CB 1.225 39.304 38.000 0.133 0.000 1.266 480 I HN 0.099 nan 8.210 nan 0.000 0.434 481 L N 6.546 127.888 121.223 0.198 0.000 2.312 481 L HA 0.703 5.043 4.340 0.001 0.000 0.281 481 L C 0.017 176.979 176.870 0.153 0.000 1.070 481 L CA 0.794 55.742 54.840 0.179 0.000 0.805 481 L CB 1.443 43.597 42.059 0.158 0.000 1.174 481 L HN 0.752 nan 8.230 nan 0.000 0.434 482 T N 2.791 117.423 114.554 0.129 0.000 2.648 482 T HA 0.770 5.121 4.350 0.001 0.000 0.304 482 T C -1.519 173.203 174.700 0.037 0.000 1.312 482 T CA -0.046 62.105 62.100 0.084 0.000 1.023 482 T CB 0.804 69.706 68.868 0.057 0.000 1.612 482 T HN 0.863 nan 8.240 nan 0.000 0.487 483 A N 0.571 123.369 122.820 -0.037 0.000 2.309 483 A HA 0.739 5.060 4.320 0.001 0.000 0.298 483 A C 1.448 178.908 177.584 -0.207 0.000 1.165 483 A CA 0.252 52.230 52.037 -0.099 0.000 0.821 483 A CB 0.427 19.348 19.000 -0.132 0.000 1.102 483 A HN 1.262 nan 8.150 nan 0.000 0.500 484 A N 1.284 123.959 122.820 -0.242 0.000 2.019 484 A HA -0.161 4.160 4.320 0.001 0.000 0.219 484 A C 1.776 179.082 177.584 -0.463 0.000 1.164 484 A CA 1.803 53.601 52.037 -0.399 0.000 0.644 484 A CB -0.968 17.586 19.000 -0.743 0.000 0.805 484 A HN 1.079 nan 8.150 nan 0.000 0.449 485 H N -2.023 116.849 119.070 -0.330 0.000 2.495 485 H HA -0.029 4.528 4.556 0.001 0.000 0.287 485 H C 1.562 176.890 175.328 0.001 0.000 1.033 485 H CA 1.478 57.493 56.048 -0.056 0.000 1.307 485 H CB -0.792 29.093 29.762 0.205 0.000 1.401 485 H HN 0.291 nan 8.280 nan 0.000 0.555 486 T N 1.472 115.768 114.554 -0.430 0.000 2.849 486 T HA -0.030 4.320 4.350 0.001 0.000 0.270 486 T C 2.144 176.809 174.700 -0.059 0.000 1.066 486 T CA 1.279 63.247 62.100 -0.219 0.000 1.130 486 T CB -0.020 68.699 68.868 -0.249 0.000 0.864 486 T HN 0.321 nan 8.240 nan 0.000 0.481 487 L N -1.973 119.185 121.223 -0.109 0.000 2.425 487 L HA 0.257 4.597 4.340 0.001 0.000 0.215 487 L C -0.104 176.470 176.870 -0.492 0.000 1.065 487 L CA 0.418 55.137 54.840 -0.202 0.000 0.842 487 L CB 0.339 42.282 42.059 -0.194 0.000 1.033 487 L HN 0.169 nan 8.230 nan 0.000 0.474 488 Y N 0.384 120.666 120.300 -0.030 0.000 2.705 488 Y HA 0.360 4.910 4.550 0.001 0.000 0.355 488 Y C -2.409 173.511 175.900 0.033 0.000 1.039 488 Y CA -2.623 55.482 58.100 0.009 0.000 1.233 488 Y CB 0.502 39.043 38.460 0.136 0.000 1.103 488 Y HN -0.104 nan 8.280 nan 0.000 0.624 489 P HA 0.072 nan 4.420 nan 0.000 0.272 489 P C 0.538 177.851 177.300 0.021 0.000 1.230 489 P CA -0.341 62.762 63.100 0.005 0.000 0.788 489 P CB 1.316 32.927 31.700 -0.148 0.000 0.949 490 K N 1.696 122.092 120.400 -0.006 0.000 1.991 490 K HA -0.104 4.216 4.320 0.001 0.000 0.207 490 K C 2.242 178.784 176.600 -0.096 0.000 1.045 490 K CA 2.107 58.327 56.287 -0.112 0.000 0.937 490 K CB -1.224 31.159 32.500 -0.194 0.000 0.720 490 K HN 0.590 nan 8.250 nan 0.000 0.438 491 E N 0.659 120.820 120.200 -0.065 0.000 2.046 491 E HA -0.092 4.259 4.350 0.001 0.000 0.190 491 E C 1.355 177.934 176.600 -0.035 0.000 0.982 491 E CA 1.999 58.368 56.400 -0.052 0.000 0.800 491 E CB -0.713 28.970 29.700 -0.028 0.000 0.756 491 E HN 0.720 nan 8.360 nan 0.000 0.449 497 N N -0.116 118.590 118.700 0.009 0.000 2.321 497 N HA 0.962 5.702 4.740 0.001 0.000 0.299 497 N C -0.372 175.078 175.510 -0.099 0.000 1.048 497 N CA -0.270 52.770 53.050 -0.017 0.000 0.836 497 N CB 1.773 40.261 38.487 0.002 0.000 1.269 497 N HN 1.997 nan 8.380 nan 0.000 0.486 498 A N 0.838 123.547 122.820 -0.184 0.000 2.303 498 A HA 0.729 5.049 4.320 0.001 0.000 0.320 498 A C 0.284 177.740 177.584 -0.214 0.000 1.192 498 A CA -0.506 51.319 52.037 -0.354 0.000 0.821 498 A CB 0.532 18.963 19.000 -0.950 0.000 1.188 498 A HN 0.782 nan 8.150 nan 0.000 0.492 499 S N 1.449 117.051 115.700 -0.163 0.000 2.586 499 S HA 0.494 4.964 4.470 0.001 0.000 0.274 499 S C 0.019 174.557 174.600 -0.103 0.000 1.281 499 S CA -0.481 57.658 58.200 -0.102 0.000 1.035 499 S CB 0.224 63.387 63.200 -0.062 0.000 0.962 499 S HN 0.574 nan 8.310 nan 0.000 0.512 500 L N 4.478 125.652 121.223 -0.082 0.000 2.375 500 L HA 0.291 4.632 4.340 0.001 0.000 0.276 500 L C -0.660 176.159 176.870 -0.085 0.000 1.162 500 L CA -0.356 54.440 54.840 -0.072 0.000 0.991 500 L CB -0.097 41.927 42.059 -0.058 0.000 1.315 500 L HN 0.501 nan 8.230 nan 0.000 0.431 501 D N 2.543 122.902 120.400 -0.068 0.000 2.232 501 D HA 0.459 5.100 4.640 0.001 0.000 0.242 501 D C -0.419 175.794 176.300 -0.144 0.000 1.093 501 D CA -0.050 53.876 54.000 -0.125 0.000 0.845 501 D CB 2.642 43.471 40.800 0.048 0.000 1.124 501 D HN -0.011 nan 8.370 nan 0.000 0.467 502 V N 3.321 122.977 119.914 -0.431 0.000 2.610 502 V HA 0.397 4.518 4.120 0.001 0.000 0.298 502 V C -0.975 174.882 176.094 -0.394 0.000 1.067 502 V CA -0.770 61.398 62.300 -0.221 0.000 0.894 502 V CB 0.983 32.752 31.823 -0.089 0.000 1.015 502 V HN 0.333 nan 8.190 nan 0.000 0.432 503 F N 4.853 124.902 119.950 0.165 0.000 2.532 503 F HA 0.803 5.330 4.527 0.001 0.000 0.321 503 F C -0.085 175.761 175.800 0.077 0.000 1.089 503 F CA -0.701 57.372 58.000 0.122 0.000 0.926 503 F CB 1.941 40.898 39.000 -0.071 0.000 1.168 503 F HN 0.167 nan 8.300 nan 0.000 0.459 504 L N 0.770 122.115 121.223 0.202 0.000 2.359 504 L HA 0.729 5.069 4.340 0.001 0.000 0.256 504 L C 0.461 177.410 176.870 0.131 0.000 1.026 504 L CA -1.042 53.844 54.840 0.077 0.000 0.828 504 L CB 2.218 44.162 42.059 -0.193 0.000 1.406 504 L HN 0.822 nan 8.230 nan 0.000 0.413 505 G N 0.262 109.131 108.800 0.116 0.000 2.132 505 G HA2 -0.187 3.774 3.960 0.001 0.000 0.228 505 G HA3 -0.187 3.774 3.960 0.001 0.000 0.228 505 G C -0.298 174.697 174.900 0.159 0.000 1.000 505 G CA 0.042 45.204 45.100 0.104 0.000 0.693 505 G HN 0.774 nan 8.290 nan 0.000 0.515 506 H N -1.600 117.514 119.070 0.074 0.000 3.024 506 H HA 0.422 4.978 4.556 0.001 0.000 0.324 506 H C 1.217 176.633 175.328 0.147 0.000 1.347 506 H CA 0.557 56.646 56.048 0.067 0.000 1.182 506 H CB 1.186 30.968 29.762 0.034 0.000 1.889 506 H HN 0.323 nan 8.280 nan 0.000 0.528 507 T N -1.375 113.341 114.554 0.269 0.000 3.037 507 T HA 0.034 4.385 4.350 0.001 0.000 0.251 507 T C 0.691 175.663 174.700 0.454 0.000 1.079 507 T CA -0.126 62.168 62.100 0.324 0.000 1.067 507 T CB 0.280 69.218 68.868 0.116 0.000 0.948 507 T HN 0.391 nan 8.240 nan 0.000 0.496 508 N N 1.569 120.568 118.700 0.499 0.000 2.426 508 N HA 0.146 4.887 4.740 0.001 0.000 0.257 508 N C 1.122 176.653 175.510 0.034 0.000 1.002 508 N CA -0.185 53.009 53.050 0.241 0.000 0.942 508 N CB 1.917 40.489 38.487 0.140 0.000 1.112 508 N HN -0.054 nan 8.380 nan 0.000 0.499 509 V N 4.082 124.002 119.914 0.010 0.000 2.546 509 V HA -0.250 3.871 4.120 0.001 0.000 0.254 509 V C 1.582 177.427 176.094 -0.416 0.000 1.076 509 V CA 1.869 63.987 62.300 -0.303 0.000 1.087 509 V CB -0.453 31.268 31.823 -0.170 0.000 0.674 509 V HN 0.695 nan 8.190 nan 0.000 0.470 510 E N -0.809 119.230 120.200 -0.268 0.000 2.140 510 E HA -0.074 4.277 4.350 0.001 0.000 0.191 510 E C 2.288 178.698 176.600 -0.315 0.000 0.973 510 E CA 0.455 56.682 56.400 -0.289 0.000 0.829 510 E CB -0.191 29.387 29.700 -0.203 0.000 0.781 510 E HN 0.452 nan 8.360 nan 0.000 0.466 511 E N 0.762 120.756 120.200 -0.344 0.000 2.106 511 E HA -0.109 4.241 4.350 0.001 0.000 0.192 511 E C 2.164 178.542 176.600 -0.370 0.000 0.984 511 E CA 0.589 56.717 56.400 -0.454 0.000 0.806 511 E CB -0.176 28.955 29.700 -0.948 0.000 0.750 511 E HN 0.284 nan 8.360 nan 0.000 0.458 512 L N 0.119 121.146 121.223 -0.326 0.000 2.013 512 L HA -0.223 4.117 4.340 0.001 0.000 0.212 512 L C 2.644 179.340 176.870 -0.291 0.000 1.073 512 L CA 1.315 56.019 54.840 -0.226 0.000 0.753 512 L CB -0.344 41.502 42.059 -0.354 0.000 0.890 512 L HN 0.171 nan 8.230 nan 0.000 0.432 513 M N -0.962 118.277 119.600 -0.602 0.000 2.159 513 M HA -0.220 4.260 4.480 0.001 0.000 0.263 513 M C 2.186 178.339 176.300 -0.246 0.000 1.063 513 M CA 1.674 56.533 55.300 -0.735 0.000 1.110 513 M CB -0.269 31.814 32.600 -0.861 0.000 1.374 513 M HN 0.082 nan 8.290 nan 0.000 0.411 514 K N 0.389 120.662 120.400 -0.211 0.000 2.211 514 K HA -0.058 4.262 4.320 0.001 0.000 0.203 514 K C 1.783 178.354 176.600 -0.049 0.000 1.050 514 K CA 0.954 57.170 56.287 -0.119 0.000 0.945 514 K CB -0.187 32.230 32.500 -0.137 0.000 0.732 514 K HN 0.360 nan 8.250 nan 0.000 0.451 515 L N 0.028 121.239 121.223 -0.020 0.000 2.291 515 L HA -0.044 4.296 4.340 0.001 0.000 0.214 515 L C 0.833 177.738 176.870 0.059 0.000 1.120 515 L CA 0.439 55.305 54.840 0.042 0.000 0.799 515 L CB -0.287 41.832 42.059 0.101 0.000 0.925 515 L HN 0.354 nan 8.230 nan 0.000 0.446 516 G N 0.365 109.239 108.800 0.124 0.000 2.576 516 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 516 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 516 G C -0.580 174.347 174.900 0.045 0.000 1.242 516 G CA -0.503 44.643 45.100 0.076 0.000 0.819 516 G HN 0.263 nan 8.290 nan 0.000 0.655 517 N N 0.980 119.629 118.700 -0.085 0.000 2.453 517 N HA 0.152 4.893 4.740 0.001 0.000 0.253 517 N C -0.596 174.671 175.510 -0.405 0.000 1.252 517 N CA 0.091 52.863 53.050 -0.463 0.000 0.917 517 N CB 0.538 38.748 38.487 -0.462 0.000 1.117 517 N HN 0.625 nan 8.380 nan 0.000 0.442 518 H N 0.615 119.511 119.070 -0.289 0.000 2.691 518 H HA 0.303 4.859 4.556 0.001 0.000 0.281 518 H C -2.055 173.173 175.328 -0.167 0.000 1.121 518 H CA -1.388 54.560 56.048 -0.168 0.000 1.254 518 H CB 1.010 30.701 29.762 -0.119 0.000 1.390 518 H HN 0.400 nan 8.280 nan 0.000 0.491 519 P HA -0.067 nan 4.420 nan 0.000 0.264 519 P C -0.063 177.196 177.300 -0.068 0.000 1.183 519 P CA 0.153 63.204 63.100 -0.083 0.000 0.763 519 P CB 0.700 32.351 31.700 -0.081 0.000 0.807 520 I N 4.209 124.737 120.570 -0.070 0.000 2.304 520 I HA 0.216 4.387 4.170 0.001 0.000 0.291 520 I C 1.719 177.794 176.117 -0.069 0.000 1.018 520 I CA -0.208 61.049 61.300 -0.072 0.000 1.260 520 I CB 0.859 38.828 38.000 -0.051 0.000 1.390 520 I HN 0.455 nan 8.210 nan 0.000 0.475 521 R N 5.605 126.047 120.500 -0.096 0.000 2.115 521 R HA 0.091 4.432 4.340 0.001 0.000 0.226 521 R C 0.653 176.920 176.300 -0.055 0.000 1.100 521 R CA 1.078 57.129 56.100 -0.083 0.000 0.980 521 R CB 0.524 30.755 30.300 -0.115 0.000 0.875 521 R HN 0.575 nan 8.270 nan 0.000 0.445 522 R N -0.389 120.077 120.500 -0.058 0.000 2.663 522 R HA 0.316 4.657 4.340 0.001 0.000 0.267 522 R C -2.019 174.311 176.300 0.050 0.000 1.038 522 R CA -0.648 55.455 56.100 0.004 0.000 0.886 522 R CB 2.375 32.683 30.300 0.014 0.000 1.249 522 R HN 0.002 nan 8.270 nan 0.000 0.463 523 V N 1.630 121.606 119.914 0.104 0.000 2.588 523 V HA 0.482 4.602 4.120 0.001 0.000 0.304 523 V C -0.584 175.630 176.094 0.200 0.000 1.042 523 V CA -0.691 61.702 62.300 0.155 0.000 0.877 523 V CB 2.138 34.051 31.823 0.150 0.000 0.996 523 V HN 0.739 nan 8.190 nan 0.000 0.425 524 S N 3.282 119.132 115.700 0.250 0.000 2.596 524 S HA 0.607 5.077 4.470 0.001 0.000 0.318 524 S C -0.444 174.396 174.600 0.401 0.000 1.097 524 S CA -0.523 57.857 58.200 0.299 0.000 1.080 524 S CB 1.683 65.025 63.200 0.238 0.000 0.991 524 S HN 0.447 nan 8.310 nan 0.000 0.471 525 V N 4.380 124.492 119.914 0.330 0.000 2.481 525 V HA 0.265 4.385 4.120 0.001 0.000 0.286 525 V C 0.597 176.826 176.094 0.225 0.000 1.042 525 V CA -0.786 61.665 62.300 0.251 0.000 0.928 525 V CB 1.086 32.998 31.823 0.148 0.000 0.986 525 V HN 0.848 nan 8.190 nan 0.000 0.462 526 H N 7.089 126.100 119.070 -0.098 0.000 2.928 526 H HA 0.081 4.638 4.556 0.001 0.000 0.338 526 H C -1.749 173.484 175.328 -0.157 0.000 1.047 526 H CA -1.121 54.655 56.048 -0.454 0.000 1.435 526 H CB 1.853 31.092 29.762 -0.872 0.000 1.428 526 H HN 0.395 nan 8.280 nan 0.000 0.590 527 P HA -0.104 nan 4.420 nan 0.000 0.221 527 P C 0.611 177.891 177.300 -0.034 0.000 1.145 527 P CA 1.010 63.993 63.100 -0.195 0.000 0.795 527 P CB 0.358 31.913 31.700 -0.241 0.000 0.775 528 D N -2.707 117.780 120.400 0.143 0.000 2.348 528 D HA -0.043 4.598 4.640 0.001 0.000 0.211 528 D C 0.471 176.854 176.300 0.138 0.000 0.998 528 D CA 0.157 54.264 54.000 0.177 0.000 0.873 528 D CB -0.417 40.556 40.800 0.288 0.000 0.925 528 D HN 0.202 nan 8.370 nan 0.000 0.524 529 Y N 2.133 122.455 120.300 0.037 0.000 2.497 529 Y HA 0.091 4.641 4.550 0.001 0.000 0.334 529 Y C 0.186 176.042 175.900 -0.072 0.000 1.199 529 Y CA 0.027 58.111 58.100 -0.026 0.000 1.425 529 Y CB 0.480 38.927 38.460 -0.021 0.000 1.291 529 Y HN -0.330 nan 8.280 nan 0.000 0.562 530 R N 6.416 126.419 120.500 -0.829 0.000 2.407 530 R HA 0.075 4.416 4.340 0.001 0.000 0.298 530 R C 0.804 176.563 176.300 -0.902 0.000 1.166 530 R CA -0.398 55.313 56.100 -0.649 0.000 1.006 530 R CB 1.182 31.236 30.300 -0.410 0.000 1.145 530 R HN 0.954 nan 8.270 nan 0.000 0.538 531 Q N 1.966 121.373 119.800 -0.654 0.000 2.133 531 Q HA -0.260 4.080 4.340 0.001 0.000 0.208 531 Q C 1.245 177.066 176.000 -0.298 0.000 0.991 531 Q CA 2.872 58.474 55.803 -0.336 0.000 0.867 531 Q CB 0.229 28.956 28.738 -0.017 0.000 0.911 531 Q HN 0.762 nan 8.270 nan 0.000 0.417 532 D N 0.028 120.274 120.400 -0.257 0.000 2.347 532 D HA -0.016 4.625 4.640 0.001 0.000 0.213 532 D C -0.154 176.010 176.300 -0.228 0.000 0.985 532 D CA 0.435 54.319 54.000 -0.193 0.000 0.879 532 D CB -0.020 40.698 40.800 -0.137 0.000 0.919 532 D HN 0.461 nan 8.370 nan 0.000 0.526 533 E N 0.465 120.482 120.200 -0.305 0.000 2.081 533 E HA 0.376 4.726 4.350 0.001 0.000 0.281 533 E C 0.380 176.738 176.600 -0.403 0.000 0.986 533 E CA -0.317 55.908 56.400 -0.292 0.000 0.796 533 E CB 1.826 31.368 29.700 -0.263 0.000 1.085 533 E HN 0.134 nan 8.360 nan 0.000 0.398 534 S N 2.048 117.514 115.700 -0.391 0.000 2.406 534 S HA -0.093 4.377 4.470 0.001 0.000 0.228 534 S C 0.424 174.557 174.600 -0.778 0.000 1.020 534 S CA 0.940 58.771 58.200 -0.616 0.000 0.965 534 S CB 0.008 62.783 63.200 -0.708 0.000 0.798 534 S HN 0.481 nan 8.310 nan 0.000 0.488 535 Y N 1.173 121.335 120.300 -0.230 0.000 2.669 535 Y HA 0.494 5.044 4.550 0.001 0.000 0.302 535 Y C 0.081 175.815 175.900 -0.277 0.000 1.000 535 Y CA -0.966 56.995 58.100 -0.232 0.000 1.222 535 Y CB -0.024 38.312 38.460 -0.207 0.000 1.209 535 Y HN 0.052 nan 8.280 nan 0.000 0.571 536 N N 0.258 118.807 118.700 -0.252 0.000 2.621 536 N HA 0.192 4.932 4.740 0.001 0.000 0.271 536 N C -1.266 174.064 175.510 -0.299 0.000 1.181 536 N CA -0.519 52.408 53.050 -0.204 0.000 0.805 536 N CB 0.112 38.493 38.487 -0.176 0.000 1.351 536 N HN 0.047 nan 8.380 nan 0.000 0.539 537 F N 0.471 120.279 119.950 -0.237 0.000 2.660 537 F HA 0.295 4.822 4.527 0.001 0.000 0.297 537 F C 1.006 176.887 175.800 0.135 0.000 1.132 537 F CA -0.511 57.478 58.000 -0.018 0.000 1.372 537 F CB -0.097 38.889 39.000 -0.023 0.000 1.003 537 F HN 0.426 nan 8.300 nan 0.000 0.524 538 E N 0.869 121.182 120.200 0.188 0.000 2.529 538 E HA 0.266 4.617 4.350 0.001 0.000 0.259 538 E C 1.249 177.970 176.600 0.203 0.000 0.966 538 E CA 0.942 57.457 56.400 0.193 0.000 0.937 538 E CB 0.165 29.932 29.700 0.111 0.000 0.923 538 E HN 0.489 nan 8.360 nan 0.000 0.468 539 G N 4.378 113.276 108.800 0.165 0.000 2.176 539 G HA2 -0.301 3.660 3.960 0.001 0.000 0.252 539 G HA3 -0.301 3.660 3.960 0.001 0.000 0.252 539 G C -0.074 174.812 174.900 -0.024 0.000 1.024 539 G CA 0.200 45.270 45.100 -0.049 0.000 0.755 539 G HN 0.699 nan 8.290 nan 0.000 0.507 540 D N 0.246 120.705 120.400 0.100 0.000 2.551 540 D HA 0.474 5.115 4.640 0.001 0.000 0.223 540 D C 0.327 176.584 176.300 -0.072 0.000 1.144 540 D CA -0.012 54.062 54.000 0.123 0.000 1.025 540 D CB -0.419 40.642 40.800 0.435 0.000 1.085 540 D HN 0.574 nan 8.370 nan 0.000 0.506 541 I N 1.103 121.542 120.570 -0.219 0.000 2.743 541 I HA 0.621 4.791 4.170 0.001 0.000 0.292 541 I C -1.756 174.314 176.117 -0.078 0.000 1.343 541 I CA -0.452 60.728 61.300 -0.200 0.000 1.038 541 I CB 1.506 39.224 38.000 -0.469 0.000 1.311 541 I HN 0.272 nan 8.210 nan 0.000 0.426 542 A N 6.038 128.901 122.820 0.071 0.000 2.564 542 A HA 0.938 5.258 4.320 0.001 0.000 0.288 542 A C -2.307 175.446 177.584 0.282 0.000 1.164 542 A CA -0.564 51.604 52.037 0.218 0.000 0.712 542 A CB 1.973 21.054 19.000 0.135 0.000 1.303 542 A HN 0.588 nan 8.150 nan 0.000 0.418 543 L N 0.249 121.660 121.223 0.313 0.000 2.470 543 L HA 0.628 4.969 4.340 0.001 0.000 0.268 543 L C -1.460 175.587 176.870 0.296 0.000 0.964 543 L CA -0.079 54.943 54.840 0.303 0.000 0.839 543 L CB 1.642 43.850 42.059 0.247 0.000 1.276 543 L HN 0.638 nan 8.230 nan 0.000 0.403 544 L N 3.400 124.782 121.223 0.265 0.000 2.329 544 L HA 0.593 4.934 4.340 0.001 0.000 0.279 544 L C -0.194 176.709 176.870 0.056 0.000 1.014 544 L CA -0.594 54.336 54.840 0.149 0.000 0.814 544 L CB 1.920 44.029 42.059 0.083 0.000 1.257 544 L HN 0.581 nan 8.230 nan 0.000 0.424 545 E N 3.442 123.541 120.200 -0.169 0.000 2.151 545 E HA 0.424 4.774 4.350 0.001 0.000 0.275 545 E C -1.063 175.301 176.600 -0.394 0.000 0.936 545 E CA -0.717 55.299 56.400 -0.640 0.000 0.777 545 E CB 1.457 30.612 29.700 -0.909 0.000 1.108 545 E HN 0.499 nan 8.360 nan 0.000 0.401 546 L N 3.971 124.958 121.223 -0.393 0.000 2.426 546 L HA 0.063 4.404 4.340 0.001 0.000 0.271 546 L C 1.472 178.217 176.870 -0.209 0.000 1.169 546 L CA -0.064 54.646 54.840 -0.218 0.000 0.836 546 L CB 0.726 42.697 42.059 -0.148 0.000 1.112 546 L HN 0.725 nan 8.230 nan 0.000 0.465 547 E N 2.337 122.460 120.200 -0.128 0.000 2.110 547 E HA -0.096 4.254 4.350 0.001 0.000 0.193 547 E C -0.063 176.485 176.600 -0.087 0.000 0.988 547 E CA 1.231 57.569 56.400 -0.104 0.000 0.804 547 E CB 0.309 29.964 29.700 -0.075 0.000 0.745 547 E HN 0.545 nan 8.360 nan 0.000 0.458 548 N N 0.149 118.810 118.700 -0.065 0.000 2.284 548 N HA 0.159 4.899 4.740 0.001 0.000 0.300 548 N C -1.156 174.338 175.510 -0.027 0.000 1.047 548 N CA -0.167 52.858 53.050 -0.040 0.000 0.821 548 N CB 1.920 40.395 38.487 -0.020 0.000 1.337 548 N HN 0.096 nan 8.380 nan 0.000 0.482 549 S N -0.291 115.392 115.700 -0.028 0.000 2.579 549 S HA 0.308 4.779 4.470 0.001 0.000 0.275 549 S C 0.634 175.252 174.600 0.029 0.000 1.345 549 S CA -0.788 57.405 58.200 -0.012 0.000 1.031 549 S CB 0.518 63.716 63.200 -0.002 0.000 0.892 549 S HN 0.376 nan 8.310 nan 0.000 0.529 550 V N -0.272 119.664 119.914 0.036 0.000 2.617 550 V HA 0.585 4.706 4.120 0.001 0.000 0.298 550 V C 0.269 176.392 176.094 0.049 0.000 1.048 550 V CA -0.820 61.517 62.300 0.061 0.000 0.964 550 V CB 0.813 32.648 31.823 0.020 0.000 1.004 550 V HN 0.899 nan 8.190 nan 0.000 0.466 551 T N 5.890 120.477 114.554 0.055 0.000 2.851 551 T HA 0.472 4.822 4.350 0.001 0.000 0.298 551 T C 0.132 174.855 174.700 0.038 0.000 0.977 551 T CA -0.123 62.002 62.100 0.042 0.000 1.126 551 T CB 0.363 69.254 68.868 0.038 0.000 0.916 551 T HN 0.569 nan 8.240 nan 0.000 0.529 552 L N 2.383 123.626 121.223 0.034 0.000 2.439 552 L HA 0.735 5.075 4.340 0.001 0.000 0.261 552 L C 1.066 177.947 176.870 0.019 0.000 1.153 552 L CA -0.352 54.506 54.840 0.030 0.000 0.808 552 L CB 0.657 42.737 42.059 0.036 0.000 1.126 552 L HN 0.845 nan 8.230 nan 0.000 0.460 553 G N 0.203 109.008 108.800 0.009 0.000 2.490 553 G HA2 0.280 4.240 3.960 0.001 0.000 0.308 553 G HA3 0.280 4.240 3.960 0.001 0.000 0.308 553 G C -2.616 172.268 174.900 -0.026 0.000 1.286 553 G CA -0.265 44.832 45.100 -0.005 0.000 0.825 553 G HN 0.346 nan 8.290 nan 0.000 0.479 554 P HA 0.003 nan 4.420 nan 0.000 0.223 554 P C 0.514 177.750 177.300 -0.106 0.000 1.151 554 P CA 0.866 63.923 63.100 -0.072 0.000 0.787 554 P CB 0.256 31.915 31.700 -0.069 0.000 0.788 555 N N -0.824 117.822 118.700 -0.089 0.000 2.205 555 N HA 0.138 4.879 4.740 0.001 0.000 0.201 555 N C -0.071 175.388 175.510 -0.084 0.000 1.128 555 N CA 0.019 53.001 53.050 -0.114 0.000 0.867 555 N CB 0.763 39.187 38.487 -0.106 0.000 0.996 555 N HN 0.147 nan 8.380 nan 0.000 0.503 556 L N 1.258 122.452 121.223 -0.049 0.000 2.555 556 L HA 0.501 4.842 4.340 0.001 0.000 0.264 556 L C -1.821 175.059 176.870 0.017 0.000 0.972 556 L CA -0.181 54.652 54.840 -0.011 0.000 0.876 556 L CB 1.053 43.119 42.059 0.011 0.000 1.216 556 L HN -0.155 nan 8.230 nan 0.000 0.415 557 L N 6.341 127.594 121.223 0.051 0.000 2.505 557 L HA 0.652 4.992 4.340 0.001 0.000 0.259 557 L C -2.499 174.498 176.870 0.212 0.000 0.952 557 L CA -1.416 53.485 54.840 0.102 0.000 0.840 557 L CB 3.086 45.190 42.059 0.075 0.000 1.358 557 L HN 0.360 nan 8.230 nan 0.000 0.409 558 P HA 0.309 nan 4.420 nan 0.000 0.278 558 P C -0.963 176.455 177.300 0.197 0.000 1.266 558 P CA -0.388 62.842 63.100 0.215 0.000 0.807 558 P CB 1.817 33.601 31.700 0.140 0.000 1.094 559 I N 0.120 120.715 120.570 0.041 0.000 2.498 559 I HA 0.263 4.433 4.170 0.001 0.000 0.301 559 I C -0.077 175.960 176.117 -0.134 0.000 0.984 559 I CA -0.755 60.400 61.300 -0.243 0.000 1.204 559 I CB 1.063 38.582 38.000 -0.801 0.000 1.362 559 I HN 0.353 nan 8.210 nan 0.000 0.471 560 C N 6.141 125.363 119.300 -0.131 0.000 2.580 560 C HA 0.386 4.846 4.460 0.001 0.000 0.371 560 C C 0.340 175.250 174.990 -0.133 0.000 1.308 560 C CA -0.714 58.250 59.018 -0.090 0.000 2.428 560 C CB 0.106 27.808 27.740 -0.064 0.000 2.529 560 C HN 0.536 nan 8.230 nan 0.000 0.657 561 L N 3.123 124.291 121.223 -0.092 0.000 2.379 561 L HA 0.444 4.784 4.340 0.001 0.000 0.269 561 L C -1.888 174.896 176.870 -0.144 0.000 1.084 561 L CA -1.303 53.484 54.840 -0.089 0.000 0.802 561 L CB 0.772 42.817 42.059 -0.023 0.000 1.175 561 L HN 0.478 nan 8.230 nan 0.000 0.448 562 P HA 0.162 nan 4.420 nan 0.000 0.281 562 P C -1.037 176.277 177.300 0.023 0.000 1.249 562 P CA -0.336 62.599 63.100 -0.276 0.000 0.810 562 P CB 1.143 32.636 31.700 -0.344 0.000 1.008 563 D N -0.163 120.340 120.400 0.172 0.000 2.500 563 D HA 0.060 4.701 4.640 0.001 0.000 0.217 563 D C -0.133 176.284 176.300 0.194 0.000 1.159 563 D CA -0.012 54.086 54.000 0.163 0.000 0.828 563 D CB -0.124 40.752 40.800 0.127 0.000 1.039 563 D HN 0.547 nan 8.370 nan 0.000 0.512 564 N N -1.124 117.762 118.700 0.309 0.000 2.927 564 N HA 0.133 4.874 4.740 0.001 0.000 0.248 564 N C -0.681 174.998 175.510 0.281 0.000 1.443 564 N CA -0.596 52.578 53.050 0.207 0.000 0.870 564 N CB 1.391 39.930 38.487 0.087 0.000 1.444 564 N HN -0.304 nan 8.380 nan 0.000 0.519 565 D N -1.242 119.258 120.400 0.165 0.000 2.355 565 D HA -0.023 4.618 4.640 0.001 0.000 0.218 565 D C 1.230 177.629 176.300 0.166 0.000 1.004 565 D CA 1.423 55.551 54.000 0.215 0.000 0.880 565 D CB 0.049 40.898 40.800 0.082 0.000 0.911 565 D HN 0.678 nan 8.370 nan 0.000 0.528 566 T N -2.754 111.784 114.554 -0.028 0.000 3.055 566 T HA -0.077 4.273 4.350 0.001 0.000 0.265 566 T C 1.692 176.226 174.700 -0.278 0.000 1.111 566 T CA 0.226 62.226 62.100 -0.166 0.000 1.118 566 T CB -0.804 67.905 68.868 -0.264 0.000 0.909 566 T HN 0.092 nan 8.240 nan 0.000 0.501 567 F N 0.667 120.508 119.950 -0.182 0.000 2.664 567 F HA 0.121 4.649 4.527 0.001 0.000 0.297 567 F C 0.746 176.071 175.800 -0.792 0.000 1.164 567 F CA 0.393 58.105 58.000 -0.481 0.000 1.472 567 F CB -0.462 38.161 39.000 -0.629 0.000 1.108 567 F HN 0.266 nan 8.300 nan 0.000 0.596 568 Y N -1.377 118.867 120.300 -0.093 0.000 2.706 568 Y HA 0.205 4.755 4.550 0.001 0.000 0.255 568 Y C 0.063 175.875 175.900 -0.146 0.000 1.163 568 Y CA -1.242 56.716 58.100 -0.237 0.000 1.174 568 Y CB -0.274 38.010 38.460 -0.293 0.000 1.200 568 Y HN -0.213 nan 8.280 nan 0.000 0.544 569 D N 1.116 121.498 120.400 -0.029 0.000 2.372 569 D HA 0.073 4.713 4.640 0.001 0.000 0.243 569 D C -0.057 176.233 176.300 -0.015 0.000 1.121 569 D CA -0.260 53.726 54.000 -0.023 0.000 0.898 569 D CB 1.129 41.897 40.800 -0.054 0.000 1.202 569 D HN 0.058 nan 8.370 nan 0.000 0.428 570 L N 1.434 122.655 121.223 -0.004 0.000 2.540 570 L HA 0.260 4.600 4.340 0.001 0.000 0.276 570 L C 1.390 178.258 176.870 -0.003 0.000 1.212 570 L CA 1.153 55.996 54.840 0.004 0.000 0.893 570 L CB -0.130 41.933 42.059 0.007 0.000 1.138 570 L HN 0.677 nan 8.230 nan 0.000 0.491 571 G N 3.420 112.224 108.800 0.006 0.000 2.184 571 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 571 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 571 G C 0.038 174.940 174.900 0.002 0.000 0.975 571 G CA 0.215 45.316 45.100 0.002 0.000 0.642 571 G HN 0.845 nan 8.290 nan 0.000 0.536 572 L N 1.838 123.064 121.223 0.004 0.000 2.455 572 L HA 0.579 4.919 4.340 0.001 0.000 0.272 572 L C 0.778 177.681 176.870 0.056 0.000 1.174 572 L CA -0.087 54.757 54.840 0.007 0.000 0.869 572 L CB 0.311 42.362 42.059 -0.013 0.000 1.130 572 L HN 0.197 nan 8.230 nan 0.000 0.474 573 M N 4.485 124.100 119.600 0.025 0.000 2.233 573 M HA 0.518 4.998 4.480 0.001 0.000 0.355 573 M C 0.427 176.709 176.300 -0.030 0.000 1.191 573 M CA -0.199 55.102 55.300 0.001 0.000 1.101 573 M CB 0.693 33.255 32.600 -0.063 0.000 1.592 573 M HN 0.764 nan 8.290 nan 0.000 0.461 574 G N 1.918 110.634 108.800 -0.141 0.000 2.798 574 G HA2 0.733 4.693 3.960 0.001 0.000 0.286 574 G HA3 0.733 4.693 3.960 0.001 0.000 0.286 574 G C -2.170 172.308 174.900 -0.703 0.000 1.389 574 G CA -0.357 44.439 45.100 -0.506 0.000 0.894 574 G HN 0.525 nan 8.290 nan 0.000 0.488 575 Y N -0.878 119.140 120.300 -0.470 0.000 2.376 575 Y HA 0.552 5.103 4.550 0.001 0.000 0.340 575 Y C -0.121 175.658 175.900 -0.201 0.000 0.965 575 Y CA -0.747 57.286 58.100 -0.112 0.000 1.078 575 Y CB 2.767 41.405 38.460 0.296 0.000 1.193 575 Y HN 0.274 nan 8.280 nan 0.000 0.452 576 V N 3.344 123.281 119.914 0.039 0.000 2.407 576 V HA 0.470 4.591 4.120 0.001 0.000 0.291 576 V C -0.468 175.613 176.094 -0.022 0.000 1.018 576 V CA -0.828 61.514 62.300 0.071 0.000 0.842 576 V CB 1.328 33.261 31.823 0.183 0.000 0.996 576 V HN 0.837 nan 8.190 nan 0.000 0.426 577 S N 3.372 118.959 115.700 -0.187 0.000 2.593 577 S HA 0.994 5.464 4.470 0.001 0.000 0.297 577 S C -0.031 174.437 174.600 -0.220 0.000 1.112 577 S CA -0.145 57.837 58.200 -0.364 0.000 1.043 577 S CB 2.168 64.838 63.200 -0.883 0.000 1.054 577 S HN 1.357 nan 8.310 nan 0.000 0.516 578 G N -0.083 108.544 108.800 -0.288 0.000 2.523 578 G HA2 0.510 4.471 3.960 0.001 0.000 0.291 578 G HA3 0.510 4.471 3.960 0.001 0.000 0.291 578 G C -0.981 173.676 174.900 -0.405 0.000 1.450 578 G CA -0.886 44.048 45.100 -0.276 0.000 0.790 578 G HN 0.536 nan 8.290 nan 0.000 0.496 579 F N 1.165 121.145 119.950 0.050 0.000 2.660 579 F HA 0.356 4.883 4.527 0.001 0.000 0.302 579 F C 1.886 177.703 175.800 0.028 0.000 1.103 579 F CA 0.076 58.124 58.000 0.079 0.000 1.340 579 F CB 0.560 39.657 39.000 0.162 0.000 1.048 579 F HN 0.607 nan 8.300 nan 0.000 0.551 580 G N 0.399 109.266 108.800 0.112 0.000 2.631 580 G HA2 0.258 4.219 3.960 0.001 0.000 0.271 580 G HA3 0.258 4.219 3.960 0.001 0.000 0.271 580 G C -0.124 174.805 174.900 0.048 0.000 1.302 580 G CA -0.465 44.677 45.100 0.071 0.000 1.002 580 G HN -0.075 nan 8.290 nan 0.000 0.519 581 V N 0.477 120.411 119.914 0.033 0.000 2.811 581 V HA 0.188 4.308 4.120 0.001 0.000 0.302 581 V C 0.827 176.920 176.094 -0.003 0.000 1.063 581 V CA 0.245 62.554 62.300 0.014 0.000 1.088 581 V CB 1.072 32.907 31.823 0.020 0.000 0.982 581 V HN 0.602 nan 8.190 nan 0.000 0.485 582 M N 2.507 122.096 119.600 -0.018 0.000 2.363 582 M HA 0.311 4.792 4.480 0.001 0.000 0.280 582 M C 1.407 177.697 176.300 -0.017 0.000 1.182 582 M CA -0.155 55.129 55.300 -0.026 0.000 0.974 582 M CB 0.377 32.954 32.600 -0.039 0.000 1.452 582 M HN 0.690 nan 8.290 nan 0.000 0.507 583 E N 0.570 120.759 120.200 -0.020 0.000 2.118 583 E HA -0.190 4.160 4.350 0.001 0.000 0.195 583 E C 0.704 177.300 176.600 -0.007 0.000 0.992 583 E CA 1.536 57.929 56.400 -0.013 0.000 0.804 583 E CB 0.315 30.006 29.700 -0.016 0.000 0.741 583 E HN 0.583 nan 8.360 nan 0.000 0.458 584 E N -0.390 119.804 120.200 -0.010 0.000 2.601 584 E HA 0.102 4.452 4.350 0.001 0.000 0.219 584 E C -0.130 176.466 176.600 -0.006 0.000 0.964 584 E CA -0.037 56.359 56.400 -0.005 0.000 1.050 584 E CB 1.014 30.712 29.700 -0.004 0.000 1.068 584 E HN 0.126 nan 8.360 nan 0.000 0.496 585 K N 0.163 120.553 120.400 -0.017 0.000 2.578 585 K HA 0.416 4.737 4.320 0.001 0.000 0.287 585 K C -0.916 175.652 176.600 -0.054 0.000 1.010 585 K CA -0.796 55.475 56.287 -0.027 0.000 0.889 585 K CB 1.126 33.608 32.500 -0.030 0.000 1.514 585 K HN -0.172 nan 8.250 nan 0.000 0.424 586 I N 1.209 121.731 120.570 -0.081 0.000 2.720 586 I HA 0.234 4.405 4.170 0.001 0.000 0.287 586 I C 0.072 176.008 176.117 -0.302 0.000 1.090 586 I CA -0.372 60.852 61.300 -0.127 0.000 1.384 586 I CB 1.411 39.373 38.000 -0.063 0.000 1.420 586 I HN 0.772 nan 8.210 nan 0.000 0.575 587 A N 4.514 127.212 122.820 -0.203 0.000 2.304 587 A HA 0.438 4.759 4.320 0.001 0.000 0.323 587 A C -0.059 177.458 177.584 -0.113 0.000 1.195 587 A CA -0.484 51.448 52.037 -0.175 0.000 0.826 587 A CB 0.229 19.230 19.000 0.000 0.000 1.184 587 A HN 0.791 nan 8.150 nan 0.000 0.496 588 H N 0.971 120.118 119.070 0.128 0.000 2.549 588 H HA 0.237 4.793 4.556 0.001 0.000 0.279 588 H C -0.909 174.517 175.328 0.164 0.000 1.018 588 H CA 0.180 56.302 56.048 0.123 0.000 1.175 588 H CB 0.346 30.147 29.762 0.064 0.000 1.485 588 H HN 0.751 nan 8.280 nan 0.000 0.543 589 D N -0.286 120.284 120.400 0.283 0.000 2.602 589 D HA 0.195 4.835 4.640 0.001 0.000 0.236 589 D C -0.754 175.696 176.300 0.249 0.000 1.209 589 D CA -0.839 53.333 54.000 0.286 0.000 0.831 589 D CB 2.255 43.166 40.800 0.184 0.000 1.478 589 D HN -0.141 nan 8.370 nan 0.000 0.438 590 L N 1.286 122.608 121.223 0.164 0.000 2.485 590 L HA 0.310 4.651 4.340 0.001 0.000 0.275 590 L C -0.326 176.494 176.870 -0.083 0.000 1.207 590 L CA 0.921 55.611 54.840 -0.251 0.000 0.855 590 L CB 0.001 41.844 42.059 -0.361 0.000 1.114 590 L HN 0.410 nan 8.230 nan 0.000 0.485 591 R N 4.093 124.514 120.500 -0.132 0.000 2.888 591 R HA 0.737 5.077 4.340 0.001 0.000 0.264 591 R C -1.446 174.853 176.300 -0.000 0.000 1.045 591 R CA -0.696 55.390 56.100 -0.024 0.000 0.962 591 R CB 1.831 32.091 30.300 -0.068 0.000 1.210 591 R HN 0.592 nan 8.270 nan 0.000 0.479 592 F N -1.379 118.491 119.950 -0.133 0.000 2.645 592 F HA 0.751 5.279 4.527 0.001 0.000 0.310 592 F C -1.167 174.615 175.800 -0.030 0.000 1.102 592 F CA -1.141 56.767 58.000 -0.154 0.000 0.952 592 F CB 1.134 39.979 39.000 -0.259 0.000 1.326 592 F HN 0.316 nan 8.300 nan 0.000 0.456 593 V N -0.026 119.922 119.914 0.057 0.000 3.141 593 V HA 0.759 4.879 4.120 0.001 0.000 0.312 593 V C -1.248 174.899 176.094 0.089 0.000 1.157 593 V CA -1.259 61.029 62.300 -0.019 0.000 1.041 593 V CB 1.889 33.680 31.823 -0.053 0.000 1.071 593 V HN 1.192 nan 8.190 nan 0.000 0.441 594 R N 1.164 121.627 120.500 -0.062 0.000 2.409 594 R HA 0.829 5.169 4.340 0.001 0.000 0.313 594 R C -1.869 174.333 176.300 -0.163 0.000 0.953 594 R CA -0.519 55.398 56.100 -0.306 0.000 0.849 594 R CB 1.348 31.438 30.300 -0.351 0.000 1.171 594 R HN 0.892 nan 8.270 nan 0.000 0.458 595 L N 5.767 126.916 121.223 -0.123 0.000 2.401 595 L HA 0.655 4.996 4.340 0.001 0.000 0.266 595 L C -2.267 174.674 176.870 0.119 0.000 0.991 595 L CA -2.354 52.512 54.840 0.042 0.000 0.818 595 L CB 2.692 44.860 42.059 0.181 0.000 1.321 595 L HN 0.590 nan 8.230 nan 0.000 0.413 596 P HA 0.163 nan 4.420 nan 0.000 0.284 596 P C -0.517 176.846 177.300 0.105 0.000 1.253 596 P CA -0.365 62.789 63.100 0.090 0.000 0.800 596 P CB 1.494 33.213 31.700 0.031 0.000 0.961 597 V N 2.656 122.629 119.914 0.098 0.000 2.599 597 V HA 0.236 4.357 4.120 0.001 0.000 0.300 597 V C 1.070 177.185 176.094 0.035 0.000 1.034 597 V CA 0.426 62.741 62.300 0.026 0.000 1.115 597 V CB -0.045 31.776 31.823 -0.003 0.000 0.934 597 V HN 0.752 nan 8.190 nan 0.000 0.485 598 A N 4.424 127.257 122.820 0.021 0.000 2.294 598 A HA 0.547 4.868 4.320 0.001 0.000 0.330 598 A C 0.218 177.792 177.584 -0.017 0.000 1.133 598 A CA -0.764 51.286 52.037 0.021 0.000 0.836 598 A CB 0.597 19.591 19.000 -0.010 0.000 1.190 598 A HN 0.740 nan 8.150 nan 0.000 0.492 599 N N 1.524 120.215 118.700 -0.015 0.000 2.416 599 N HA 0.142 4.882 4.740 0.001 0.000 0.265 599 N C -1.636 173.845 175.510 -0.048 0.000 1.195 599 N CA -1.864 51.181 53.050 -0.010 0.000 0.943 599 N CB 0.998 39.497 38.487 0.020 0.000 1.115 599 N HN 0.255 nan 8.380 nan 0.000 0.481 600 P HA -0.185 nan 4.420 nan 0.000 0.222 600 P C 1.070 178.471 177.300 0.169 0.000 1.147 600 P CA 1.046 64.244 63.100 0.162 0.000 0.790 600 P CB 0.364 32.194 31.700 0.217 0.000 0.780 601 Q N 0.217 120.067 119.800 0.082 0.000 2.124 601 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 601 Q C 2.032 178.080 176.000 0.079 0.000 0.977 601 Q CA 1.858 57.711 55.803 0.083 0.000 0.850 601 Q CB -0.478 28.294 28.738 0.057 0.000 0.901 601 Q HN 0.152 nan 8.270 nan 0.000 0.429 602 A N -0.171 122.658 122.820 0.015 0.000 1.930 602 A HA -0.106 4.214 4.320 0.001 0.000 0.215 602 A C 2.307 179.841 177.584 -0.084 0.000 1.176 602 A CA 0.970 53.014 52.037 0.013 0.000 0.632 602 A CB -0.802 18.222 19.000 0.040 0.000 0.819 602 A HN 0.615 nan 8.150 nan 0.000 0.445 603 c N -0.333 118.033 118.600 -0.390 0.000 2.413 603 c HA -0.106 4.464 4.570 0.001 0.000 0.276 603 c C 2.685 176.881 174.090 0.176 0.000 1.236 603 c CA 1.154 57.227 56.329 -0.427 0.000 1.735 603 c CB -1.055 41.085 42.510 -0.616 0.000 2.031 603 c HN 0.591 nan 8.230 nan 0.000 0.474 604 E N 0.831 121.200 120.200 0.282 0.000 2.058 604 E HA -0.219 4.131 4.350 0.001 0.000 0.194 604 E C 1.770 178.518 176.600 0.246 0.000 0.997 604 E CA 1.445 58.044 56.400 0.332 0.000 0.801 604 E CB -0.762 29.109 29.700 0.285 0.000 0.746 604 E HN 0.682 nan 8.360 nan 0.000 0.450 605 N N -0.098 118.727 118.700 0.209 0.000 2.137 605 N HA -0.198 4.542 4.740 0.001 0.000 0.190 605 N C 1.459 177.117 175.510 0.247 0.000 1.017 605 N CA 1.537 54.702 53.050 0.192 0.000 0.859 605 N CB -0.246 38.346 38.487 0.175 0.000 1.002 605 N HN 0.230 nan 8.380 nan 0.000 0.428 606 W N 0.498 121.868 121.300 0.115 0.000 2.443 606 W HA 0.139 4.800 4.660 0.001 0.000 0.296 606 W C 1.615 178.209 176.519 0.125 0.000 1.202 606 W CA 0.704 58.134 57.345 0.143 0.000 1.312 606 W CB -0.330 29.289 29.460 0.265 0.000 1.120 606 W HN 0.012 nan 8.180 nan 0.000 0.536 607 L N 0.552 121.897 121.223 0.203 0.000 2.083 607 L HA -0.205 4.135 4.340 0.001 0.000 0.209 607 L C 2.778 179.614 176.870 -0.057 0.000 1.083 607 L CA 1.767 56.610 54.840 0.005 0.000 0.752 607 L CB -0.871 41.298 42.059 0.185 0.000 0.899 607 L HN -0.001 nan 8.230 nan 0.000 0.433 608 R N 0.204 120.718 120.500 0.024 0.000 2.092 608 R HA -0.110 4.230 4.340 0.001 0.000 0.231 608 R C 2.239 178.517 176.300 -0.036 0.000 1.119 608 R CA 1.263 57.365 56.100 0.005 0.000 0.970 608 R CB -0.388 29.943 30.300 0.051 0.000 0.864 608 R HN 0.374 nan 8.270 nan 0.000 0.440 609 G N 0.551 109.325 108.800 -0.043 0.000 2.470 609 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 609 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 609 G C 1.129 175.950 174.900 -0.132 0.000 1.121 609 G CA 0.517 45.578 45.100 -0.065 0.000 0.766 609 G HN 0.307 nan 8.290 nan 0.000 0.553 610 K N -0.081 120.191 120.400 -0.214 0.000 2.374 610 K HA 0.100 4.421 4.320 0.001 0.000 0.196 610 K C 0.572 177.071 176.600 -0.169 0.000 1.023 610 K CA -0.181 55.963 56.287 -0.239 0.000 1.103 610 K CB 0.285 32.547 32.500 -0.397 0.000 0.848 610 K HN 0.062 nan 8.250 nan 0.000 0.528 611 N N 1.870 120.494 118.700 -0.127 0.000 2.741 611 N HA -0.163 4.577 4.740 0.001 0.000 0.250 611 N C -0.971 174.460 175.510 -0.132 0.000 1.115 611 N CA 0.778 53.765 53.050 -0.106 0.000 0.724 611 N CB -0.435 37.996 38.487 -0.093 0.000 1.090 611 N HN 0.185 nan 8.380 nan 0.000 0.558 612 R N 0.469 120.884 120.500 -0.143 0.000 2.404 612 R HA 0.294 4.635 4.340 0.001 0.000 0.291 612 R C 1.417 177.632 176.300 -0.142 0.000 1.025 612 R CA -0.280 55.714 56.100 -0.177 0.000 0.991 612 R CB 0.591 30.796 30.300 -0.159 0.000 1.053 612 R HN 0.109 nan 8.270 nan 0.000 0.479 613 M N 1.362 120.841 119.600 -0.201 0.000 2.560 613 M HA 0.146 4.626 4.480 0.001 0.000 0.297 613 M C -0.672 175.556 176.300 -0.121 0.000 1.201 613 M CA -0.445 54.773 55.300 -0.136 0.000 0.973 613 M CB -0.513 32.002 32.600 -0.142 0.000 1.401 613 M HN 0.339 nan 8.290 nan 0.000 0.497 614 D N 1.191 121.504 120.400 -0.146 0.000 2.443 614 D HA 0.067 4.708 4.640 0.001 0.000 0.239 614 D C 0.183 176.440 176.300 -0.071 0.000 1.136 614 D CA 0.218 54.107 54.000 -0.185 0.000 0.879 614 D CB 1.219 41.747 40.800 -0.453 0.000 1.195 614 D HN -0.066 nan 8.370 nan 0.000 0.443 615 V N 3.248 123.120 119.914 -0.071 0.000 2.485 615 V HA -0.008 4.112 4.120 0.001 0.000 0.287 615 V C -0.062 176.169 176.094 0.228 0.000 1.022 615 V CA 0.258 62.590 62.300 0.052 0.000 1.067 615 V CB -0.442 31.399 31.823 0.030 0.000 0.967 615 V HN 0.455 nan 8.190 nan 0.000 0.479 616 F N 6.498 126.517 119.950 0.115 0.000 2.532 616 F HA 0.530 5.058 4.527 0.001 0.000 0.365 616 F C 0.447 176.355 175.800 0.180 0.000 1.112 616 F CA -0.567 57.568 58.000 0.225 0.000 1.082 616 F CB 1.009 40.165 39.000 0.259 0.000 1.319 616 F HN 0.580 nan 8.300 nan 0.000 0.457 617 S N 3.211 119.003 115.700 0.153 0.000 2.745 617 S HA 0.216 4.686 4.470 0.001 0.000 0.292 617 S C 0.895 175.440 174.600 -0.092 0.000 1.133 617 S CA -0.462 57.730 58.200 -0.013 0.000 0.998 617 S CB 1.657 64.904 63.200 0.079 0.000 1.087 617 S HN 0.829 nan 8.310 nan 0.000 0.551 618 Q N 0.562 120.306 119.800 -0.093 0.000 2.439 618 Q HA -0.047 4.294 4.340 0.001 0.000 0.211 618 Q C 0.303 176.286 176.000 -0.028 0.000 0.978 618 Q CA 1.130 56.880 55.803 -0.089 0.000 0.897 618 Q CB -0.657 28.027 28.738 -0.090 0.000 0.956 618 Q HN 0.628 nan 8.270 nan 0.000 0.483 619 N N 0.148 118.873 118.700 0.043 0.000 2.313 619 N HA 0.229 4.969 4.740 0.001 0.000 0.207 619 N C -0.467 175.205 175.510 0.271 0.000 1.141 619 N CA 0.375 53.487 53.050 0.102 0.000 0.830 619 N CB 0.381 38.925 38.487 0.094 0.000 1.008 619 N HN 0.357 nan 8.380 nan 0.000 0.481 620 M N 0.002 119.783 119.600 0.302 0.000 2.593 620 M HA 0.466 4.946 4.480 0.001 0.000 0.290 620 M C -0.987 175.633 176.300 0.533 0.000 1.244 620 M CA -1.016 54.553 55.300 0.449 0.000 0.857 620 M CB 2.532 35.496 32.600 0.607 0.000 1.738 620 M HN -0.041 nan 8.290 nan 0.000 0.461 621 F N -0.268 119.870 119.950 0.314 0.000 2.706 621 F HA 0.959 5.487 4.527 0.001 0.000 0.328 621 F C -1.091 174.757 175.800 0.079 0.000 1.123 621 F CA -1.298 56.843 58.000 0.236 0.000 0.978 621 F CB 1.069 40.130 39.000 0.101 0.000 1.404 621 F HN 0.802 nan 8.300 nan 0.000 0.497 622 c N 1.059 119.604 118.600 -0.091 0.000 2.712 622 c HA 1.016 5.587 4.570 0.001 0.000 0.308 622 c C -0.475 173.414 174.090 -0.335 0.000 1.201 622 c CA -0.199 55.807 56.329 -0.539 0.000 1.554 622 c CB 0.645 42.552 42.510 -1.006 0.000 2.117 622 c HN 1.394 nan 8.230 nan 0.000 0.480 623 A N 1.827 124.450 122.820 -0.328 0.000 2.527 623 A HA 1.053 5.374 4.320 0.001 0.000 0.293 623 A C 0.289 177.854 177.584 -0.032 0.000 1.117 623 A CA 0.437 52.366 52.037 -0.180 0.000 0.723 623 A CB 0.891 19.643 19.000 -0.412 0.000 1.313 623 A HN 3.170 nan 8.150 nan 0.000 0.411 624 G N -0.353 108.463 108.800 0.026 0.000 2.632 624 G HA2 0.245 4.205 3.960 0.001 0.000 0.224 624 G HA3 0.245 4.205 3.960 0.001 0.000 0.224 624 G C -0.485 174.396 174.900 -0.032 0.000 1.341 624 G CA 0.116 45.209 45.100 -0.012 0.000 0.880 624 G HN 2.125 nan 8.290 nan 0.000 0.566 625 H N -0.215 118.626 119.070 -0.380 0.000 3.140 625 H HA 0.317 4.874 4.556 0.001 0.000 0.336 625 H C -2.219 172.723 175.328 -0.643 0.000 1.142 625 H CA -0.520 55.158 56.048 -0.617 0.000 1.308 625 H CB 2.110 31.700 29.762 -0.287 0.000 1.970 625 H HN 0.209 nan 8.280 nan 0.000 0.521 626 P HA -0.174 nan 4.420 nan 0.000 0.220 626 P C 1.299 178.420 177.300 -0.297 0.000 1.144 626 P CA 2.001 64.661 63.100 -0.732 0.000 0.800 626 P CB 0.221 31.484 31.700 -0.729 0.000 0.772 627 S N -1.871 113.781 115.700 -0.080 0.000 2.446 627 S HA 0.014 4.484 4.470 0.001 0.000 0.225 627 S C 0.846 175.448 174.600 0.003 0.000 1.016 627 S CA 0.172 58.401 58.200 0.049 0.000 0.943 627 S CB -1.016 62.282 63.200 0.164 0.000 0.786 627 S HN 0.026 nan 8.310 nan 0.000 0.508 628 L N 2.067 123.283 121.223 -0.013 0.000 2.380 628 L HA 0.327 4.667 4.340 0.001 0.000 0.273 628 L C 1.620 178.453 176.870 -0.060 0.000 1.138 628 L CA -0.357 54.460 54.840 -0.039 0.000 0.832 628 L CB 0.861 42.897 42.059 -0.039 0.000 1.124 628 L HN 0.179 nan 8.230 nan 0.000 0.454 629 K N 1.668 122.039 120.400 -0.047 0.000 2.228 629 K HA -0.058 4.263 4.320 0.001 0.000 0.202 629 K C 0.294 176.865 176.600 -0.048 0.000 1.051 629 K CA 0.516 56.776 56.287 -0.045 0.000 0.960 629 K CB 0.302 32.779 32.500 -0.038 0.000 0.743 629 K HN 0.553 nan 8.250 nan 0.000 0.458 630 Q N 1.387 121.158 119.800 -0.049 0.000 2.311 630 Q HA 0.054 4.394 4.340 0.001 0.000 0.272 630 Q C -0.852 175.130 176.000 -0.031 0.000 1.012 630 Q CA 0.729 56.506 55.803 -0.043 0.000 0.891 630 Q CB 1.111 29.823 28.738 -0.043 0.000 1.201 630 Q HN 0.128 nan 8.270 nan 0.000 0.391 631 D N -0.305 120.085 120.400 -0.018 0.000 2.710 631 D HA 0.512 5.153 4.640 0.001 0.000 0.276 631 D C -1.607 174.701 176.300 0.014 0.000 1.267 631 D CA -0.522 53.478 54.000 0.002 0.000 0.772 631 D CB 0.964 41.748 40.800 -0.027 0.000 1.299 631 D HN 0.461 nan 8.370 nan 0.000 0.421 632 A N 0.151 122.987 122.820 0.027 0.000 2.351 632 A HA 0.609 4.930 4.320 0.001 0.000 0.257 632 A C 0.098 177.682 177.584 0.000 0.000 1.087 632 A CA -0.145 51.902 52.037 0.017 0.000 0.798 632 A CB 0.499 19.504 19.000 0.007 0.000 1.033 632 A HN 0.584 nan 8.150 nan 0.000 0.488 633 c N -0.363 118.244 118.600 0.011 0.000 3.321 633 c HA 0.592 5.162 4.570 0.001 0.000 0.363 633 c C -0.253 173.858 174.090 0.034 0.000 1.705 633 c CA -0.402 55.938 56.329 0.018 0.000 1.298 633 c CB 1.391 43.910 42.510 0.015 0.000 2.086 633 c HN 1.032 nan 8.230 nan 0.000 0.438 634 Q N 0.618 120.443 119.800 0.041 0.000 2.339 634 Q HA 0.396 4.736 4.340 0.001 0.000 0.308 634 Q C 0.812 176.843 176.000 0.051 0.000 1.097 634 Q CA 1.995 57.831 55.803 0.054 0.000 1.007 634 Q CB -0.191 28.578 28.738 0.053 0.000 1.051 634 Q HN 1.609 nan 8.270 nan 0.000 0.381 635 G N 4.025 112.858 108.800 0.055 0.000 2.218 635 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 635 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 635 G C 0.458 175.384 174.900 0.043 0.000 0.994 635 G CA 0.164 45.284 45.100 0.033 0.000 0.637 635 G HN 0.647 nan 8.290 nan 0.000 0.505 636 D N 0.901 121.335 120.400 0.056 0.000 2.346 636 D HA 0.179 4.819 4.640 0.001 0.000 0.206 636 D C 1.260 177.605 176.300 0.074 0.000 1.001 636 D CA 0.600 54.636 54.000 0.060 0.000 0.871 636 D CB 0.212 41.038 40.800 0.044 0.000 0.943 636 D HN 0.335 nan 8.370 nan 0.000 0.518 637 S N -0.482 115.272 115.700 0.090 0.000 2.552 637 S HA 0.306 4.776 4.470 0.001 0.000 0.289 637 S C 1.516 176.146 174.600 0.049 0.000 1.304 637 S CA 0.804 59.075 58.200 0.118 0.000 1.063 637 S CB 1.091 64.448 63.200 0.263 0.000 0.848 637 S HN 0.476 nan 8.310 nan 0.000 0.499 638 G N 2.214 111.047 108.800 0.055 0.000 2.258 638 G HA2 -0.186 3.775 3.960 0.001 0.000 0.233 638 G HA3 -0.186 3.775 3.960 0.001 0.000 0.233 638 G C 0.469 175.440 174.900 0.117 0.000 1.006 638 G CA -0.077 45.049 45.100 0.044 0.000 0.620 638 G HN 1.130 nan 8.290 nan 0.000 0.511 639 G N -0.294 108.590 108.800 0.139 0.000 2.667 639 G HA2 0.607 4.567 3.960 0.001 0.000 0.250 639 G HA3 0.607 4.567 3.960 0.001 0.000 0.250 639 G C 0.501 175.540 174.900 0.233 0.000 1.212 639 G CA 0.682 45.894 45.100 0.187 0.000 0.874 639 G HN 1.615 nan 8.290 nan 0.000 0.561 640 V N -1.750 118.325 119.914 0.268 0.000 2.713 640 V HA 0.718 4.838 4.120 0.001 0.000 0.307 640 V C -0.399 175.918 176.094 0.372 0.000 1.052 640 V CA -1.396 61.085 62.300 0.302 0.000 0.967 640 V CB 1.616 33.563 31.823 0.207 0.000 1.019 640 V HN 0.537 nan 8.190 nan 0.000 0.459 641 F N 3.243 123.356 119.950 0.272 0.000 2.404 641 F HA 0.743 5.270 4.527 0.001 0.000 0.358 641 F C 0.442 176.352 175.800 0.184 0.000 1.120 641 F CA -0.205 57.921 58.000 0.210 0.000 1.144 641 F CB 0.385 39.425 39.000 0.067 0.000 1.133 641 F HN 0.913 nan 8.300 nan 0.000 0.495 642 A N 6.518 129.302 122.820 -0.060 0.000 2.287 642 A HA 0.692 5.012 4.320 0.001 0.000 0.317 642 A C -1.453 176.186 177.584 0.091 0.000 1.220 642 A CA -0.631 51.483 52.037 0.129 0.000 0.835 642 A CB 0.972 20.233 19.000 0.436 0.000 1.180 642 A HN 0.567 nan 8.150 nan 0.000 0.500 643 V N 3.278 123.197 119.914 0.008 0.000 2.398 643 V HA 0.397 4.517 4.120 0.001 0.000 0.286 643 V C 0.560 176.480 176.094 -0.290 0.000 1.026 643 V CA -0.642 61.621 62.300 -0.061 0.000 0.868 643 V CB 1.524 33.383 31.823 0.059 0.000 0.982 643 V HN 0.927 nan 8.190 nan 0.000 0.443 644 R N 3.443 123.569 120.500 -0.624 0.000 2.242 644 R HA 0.138 4.479 4.340 0.001 0.000 0.334 644 R C -0.119 175.946 176.300 -0.392 0.000 1.071 644 R CA -0.527 54.989 56.100 -0.974 0.000 0.922 644 R CB 0.270 29.757 30.300 -1.356 0.000 1.023 644 R HN 0.773 nan 8.270 nan 0.000 0.458 645 D N 6.171 126.446 120.400 -0.208 0.000 2.472 645 D HA -0.011 4.630 4.640 0.001 0.000 0.248 645 D C -1.582 174.644 176.300 -0.124 0.000 1.174 645 D CA -1.763 52.212 54.000 -0.042 0.000 0.883 645 D CB 1.542 42.392 40.800 0.084 0.000 1.149 645 D HN 0.369 nan 8.370 nan 0.000 0.488 646 P HA -0.054 nan 4.420 nan 0.000 0.221 646 P C 0.713 177.963 177.300 -0.083 0.000 1.150 646 P CA 0.680 63.716 63.100 -0.107 0.000 0.800 646 P CB 0.323 31.964 31.700 -0.098 0.000 0.787 647 N N -1.751 116.898 118.700 -0.086 0.000 2.467 647 N HA 0.008 4.748 4.740 0.001 0.000 0.184 647 N C 1.181 176.667 175.510 -0.041 0.000 1.106 647 N CA 0.960 53.972 53.050 -0.063 0.000 0.892 647 N CB 0.155 38.598 38.487 -0.073 0.000 0.969 647 N HN 0.133 nan 8.380 nan 0.000 0.454 648 T N -1.095 113.436 114.554 -0.039 0.000 3.051 648 T HA 0.010 4.361 4.350 0.001 0.000 0.254 648 T C -0.231 174.463 174.700 -0.010 0.000 0.916 648 T CA -0.096 61.995 62.100 -0.014 0.000 0.894 648 T CB 0.336 69.208 68.868 0.006 0.000 1.251 648 T HN 0.024 nan 8.240 nan 0.000 0.517 649 D N 0.884 121.256 120.400 -0.046 0.000 3.079 649 D HA -0.133 4.508 4.640 0.001 0.000 0.214 649 D C 0.094 176.395 176.300 0.002 0.000 1.145 649 D CA 0.724 54.698 54.000 -0.044 0.000 0.958 649 D CB -0.624 40.187 40.800 0.018 0.000 1.117 649 D HN 0.401 nan 8.370 nan 0.000 0.416 650 R N -0.331 120.165 120.500 -0.008 0.000 2.349 650 R HA 0.444 4.784 4.340 0.001 0.000 0.299 650 R C -0.367 175.909 176.300 -0.039 0.000 1.027 650 R CA -0.473 55.667 56.100 0.067 0.000 0.958 650 R CB 0.616 30.953 30.300 0.062 0.000 1.047 650 R HN 0.053 nan 8.270 nan 0.000 0.468 651 W N 2.407 123.687 121.300 -0.034 0.000 2.315 651 W HA 0.380 5.041 4.660 0.001 0.000 0.316 651 W C -0.497 175.859 176.519 -0.271 0.000 1.211 651 W CA -0.183 57.091 57.345 -0.118 0.000 1.201 651 W CB 1.185 30.593 29.460 -0.086 0.000 1.184 651 W HN 0.125 nan 8.180 nan 0.000 0.544 652 V N 2.732 122.553 119.914 -0.155 0.000 2.686 652 V HA 0.568 4.689 4.120 0.001 0.000 0.306 652 V C -0.189 175.734 176.094 -0.285 0.000 1.065 652 V CA -1.611 60.505 62.300 -0.307 0.000 0.894 652 V CB 1.457 32.949 31.823 -0.552 0.000 1.004 652 V HN 0.604 nan 8.190 nan 0.000 0.424 653 A N 2.354 125.020 122.820 -0.257 0.000 2.544 653 A HA 0.460 4.781 4.320 0.001 0.000 0.301 653 A C 1.270 178.835 177.584 -0.032 0.000 1.368 653 A CA 0.472 52.442 52.037 -0.112 0.000 1.045 653 A CB -0.152 18.799 19.000 -0.082 0.000 1.129 653 A HN 1.141 nan 8.150 nan 0.000 0.540 654 T N -0.029 114.548 114.554 0.038 0.000 3.054 654 T HA 0.413 4.764 4.350 0.001 0.000 0.259 654 T C 0.843 175.805 174.700 0.438 0.000 1.092 654 T CA 0.691 62.818 62.100 0.045 0.000 1.121 654 T CB 0.133 68.831 68.868 -0.284 0.000 0.912 654 T HN 1.043 nan 8.240 nan 0.000 0.489 655 G N 0.103 109.237 108.800 0.556 0.000 2.708 655 G HA2 0.672 4.633 3.960 0.001 0.000 0.289 655 G HA3 0.672 4.633 3.960 0.001 0.000 0.289 655 G C -1.833 173.360 174.900 0.488 0.000 1.416 655 G CA -1.088 44.411 45.100 0.666 0.000 0.829 655 G HN 0.362 nan 8.290 nan 0.000 0.480 656 I N 0.706 121.528 120.570 0.420 0.000 2.466 656 I HA 0.255 4.426 4.170 0.001 0.000 0.289 656 I C -0.043 176.216 176.117 0.236 0.000 1.026 656 I CA -1.022 60.463 61.300 0.308 0.000 1.078 656 I CB 2.272 40.394 38.000 0.202 0.000 1.249 656 I HN 0.118 nan 8.210 nan 0.000 0.429 657 V N 5.253 125.273 119.914 0.178 0.000 2.509 657 V HA -0.047 4.073 4.120 0.001 0.000 0.297 657 V C 0.894 176.975 176.094 -0.022 0.000 1.014 657 V CA 0.884 63.116 62.300 -0.113 0.000 1.127 657 V CB 0.826 32.638 31.823 -0.017 0.000 0.925 657 V HN 0.980 nan 8.190 nan 0.000 0.480 658 S N 5.180 120.779 115.700 -0.168 0.000 3.249 658 S HA 0.329 4.800 4.470 0.001 0.000 0.237 658 S C -0.049 174.491 174.600 -0.099 0.000 1.007 658 S CA 0.008 58.265 58.200 0.095 0.000 0.811 658 S CB 0.537 63.859 63.200 0.203 0.000 0.832 658 S HN 0.878 nan 8.310 nan 0.000 0.573 659 W N -0.061 120.959 121.300 -0.467 0.000 2.959 659 W HA 0.627 5.287 4.660 0.001 0.000 0.358 659 W C -0.472 175.900 176.519 -0.246 0.000 1.228 659 W CA -0.439 56.531 57.345 -0.624 0.000 1.183 659 W CB 0.297 28.918 29.460 -1.398 0.000 1.467 659 W HN 0.500 nan 8.180 nan 0.000 0.578 660 G N -0.040 108.817 108.800 0.095 0.000 2.490 660 G HA2 0.547 4.508 3.960 0.001 0.000 0.308 660 G HA3 0.547 4.508 3.960 0.001 0.000 0.308 660 G C -2.349 172.758 174.900 0.345 0.000 1.286 660 G CA -1.086 44.095 45.100 0.135 0.000 0.825 660 G HN 0.525 nan 8.290 nan 0.000 0.479 661 I N 1.995 122.779 120.570 0.357 0.000 2.405 661 I HA 0.527 4.697 4.170 0.001 0.000 0.280 661 I C 0.981 177.228 176.117 0.218 0.000 1.027 661 I CA 0.290 61.760 61.300 0.284 0.000 1.161 661 I CB 0.563 38.712 38.000 0.249 0.000 1.300 661 I HN 1.363 nan 8.210 nan 0.000 0.463 662 G N 4.533 113.417 108.800 0.141 0.000 2.562 662 G HA2 -0.231 3.729 3.960 0.001 0.000 0.250 662 G HA3 -0.231 3.729 3.960 0.001 0.000 0.250 662 G C 0.219 175.167 174.900 0.081 0.000 1.269 662 G CA 0.042 45.201 45.100 0.099 0.000 0.919 662 G HN 0.577 nan 8.290 nan 0.000 0.574 663 c N -1.577 117.056 118.600 0.056 0.000 3.164 663 c HA 0.712 5.282 4.570 0.001 0.000 0.184 663 c C 2.061 176.155 174.090 0.007 0.000 2.500 663 c CA 1.278 57.622 56.329 0.025 0.000 1.179 663 c CB 0.052 42.573 42.510 0.017 0.000 1.239 663 c HN 1.041 nan 8.230 nan 0.000 0.738 664 S N 0.395 116.096 115.700 0.002 0.000 2.598 664 S HA 0.218 4.688 4.470 0.001 0.000 0.256 664 S C 0.244 174.822 174.600 -0.036 0.000 1.350 664 S CA 0.273 58.459 58.200 -0.023 0.000 0.984 664 S CB 0.110 63.298 63.200 -0.019 0.000 0.930 664 S HN 0.506 nan 8.310 nan 0.000 0.577 665 R N -0.251 120.200 120.500 -0.081 0.000 3.336 665 R HA -0.161 4.179 4.340 0.001 0.000 0.260 665 R C 0.127 176.342 176.300 -0.141 0.000 1.032 665 R CA 0.889 56.925 56.100 -0.105 0.000 0.693 665 R CB -2.446 27.833 30.300 -0.035 0.000 1.134 665 R HN 0.836 nan 8.270 nan 0.000 0.433 666 G N -1.223 107.396 108.800 -0.302 0.000 2.846 666 G HA2 0.586 4.546 3.960 0.001 0.000 0.299 666 G HA3 0.586 4.546 3.960 0.001 0.000 0.299 666 G C -1.625 172.656 174.900 -1.032 0.000 1.242 666 G CA -0.722 44.008 45.100 -0.618 0.000 0.800 666 G HN 0.034 nan 8.290 nan 0.000 0.538 667 Y N 0.109 119.661 120.300 -1.248 0.000 2.360 667 Y HA 0.603 5.153 4.550 0.001 0.000 0.337 667 Y C 0.910 176.365 175.900 -0.742 0.000 1.039 667 Y CA -0.186 57.343 58.100 -0.952 0.000 1.109 667 Y CB 2.092 39.872 38.460 -1.132 0.000 1.201 667 Y HN 0.664 nan 8.280 nan 0.000 0.458 668 G N 2.207 110.750 108.800 -0.429 0.000 2.412 668 G HA2 0.561 4.521 3.960 0.001 0.000 0.318 668 G HA3 0.561 4.521 3.960 0.001 0.000 0.318 668 G C -1.548 172.874 174.900 -0.798 0.000 1.146 668 G CA -0.383 44.447 45.100 -0.449 0.000 0.882 668 G HN 0.368 nan 8.290 nan 0.000 0.501 669 F N -0.088 119.336 119.950 -0.878 0.000 2.480 669 F HA 0.613 5.141 4.527 0.001 0.000 0.329 669 F C -0.648 174.656 175.800 -0.828 0.000 1.091 669 F CA -0.578 56.875 58.000 -0.911 0.000 0.972 669 F CB 2.258 40.267 39.000 -1.653 0.000 1.150 669 F HN 0.291 nan 8.300 nan 0.000 0.467 670 Y N -0.366 119.647 120.300 -0.478 0.000 2.492 670 Y HA 0.411 4.961 4.550 0.001 0.000 0.346 670 Y C -0.058 175.767 175.900 -0.124 0.000 0.997 670 Y CA -1.495 56.357 58.100 -0.414 0.000 1.025 670 Y CB 1.888 39.805 38.460 -0.905 0.000 1.263 670 Y HN 0.413 nan 8.280 nan 0.000 0.454 671 T N 2.807 117.506 114.554 0.241 0.000 2.834 671 T HA 0.081 4.432 4.350 0.001 0.000 0.298 671 T C 0.146 175.124 174.700 0.463 0.000 0.966 671 T CA -0.583 61.708 62.100 0.317 0.000 1.141 671 T CB 0.176 69.159 68.868 0.192 0.000 0.905 671 T HN 0.377 nan 8.240 nan 0.000 0.535 672 K N 4.154 124.856 120.400 0.504 0.000 2.166 672 K HA 0.103 4.424 4.320 0.001 0.000 0.273 672 K C 1.155 178.001 176.600 0.409 0.000 1.095 672 K CA -0.294 56.258 56.287 0.442 0.000 0.985 672 K CB -0.190 32.379 32.500 0.115 0.000 1.172 672 K HN 0.408 nan 8.250 nan 0.000 0.401 673 V N 4.819 125.014 119.914 0.468 0.000 2.324 673 V HA -0.307 3.813 4.120 0.001 0.000 0.250 673 V C 2.102 178.391 176.094 0.325 0.000 1.060 673 V CA 1.696 64.232 62.300 0.393 0.000 1.042 673 V CB -0.569 31.433 31.823 0.298 0.000 0.650 673 V HN 0.751 nan 8.190 nan 0.000 0.450 674 L N 1.155 122.542 121.223 0.273 0.000 2.089 674 L HA -0.214 4.126 4.340 0.001 0.000 0.213 674 L C 2.000 178.907 176.870 0.062 0.000 1.079 674 L CA 2.112 57.055 54.840 0.171 0.000 0.758 674 L CB -0.890 41.291 42.059 0.203 0.000 0.891 674 L HN 0.363 nan 8.230 nan 0.000 0.433 675 N N -1.572 117.108 118.700 -0.034 0.000 2.512 675 N HA -0.106 4.634 4.740 0.001 0.000 0.183 675 N C 0.656 175.918 175.510 -0.413 0.000 1.073 675 N CA 0.964 53.862 53.050 -0.252 0.000 0.911 675 N CB -0.168 38.089 38.487 -0.382 0.000 0.964 675 N HN 0.558 nan 8.380 nan 0.000 0.447 676 Y N -1.146 119.203 120.300 0.082 0.000 2.531 676 Y HA 0.259 4.809 4.550 0.001 0.000 0.249 676 Y C 1.756 177.798 175.900 0.238 0.000 1.168 676 Y CA -0.291 57.906 58.100 0.162 0.000 1.226 676 Y CB 0.250 38.778 38.460 0.113 0.000 1.177 676 Y HN -0.198 nan 8.280 nan 0.000 0.527 677 V N 0.090 120.151 119.914 0.245 0.000 2.469 677 V HA -0.277 3.844 4.120 0.001 0.000 0.251 677 V C 1.605 177.786 176.094 0.144 0.000 1.064 677 V CA 2.124 64.530 62.300 0.176 0.000 1.066 677 V CB -0.220 31.669 31.823 0.110 0.000 0.667 677 V HN 0.383 nan 8.190 nan 0.000 0.461 678 D N -1.359 119.134 120.400 0.154 0.000 2.117 678 D HA -0.188 4.453 4.640 0.001 0.000 0.198 678 D C 1.710 178.104 176.300 0.156 0.000 0.982 678 D CA 1.229 55.301 54.000 0.120 0.000 0.828 678 D CB -0.263 40.603 40.800 0.110 0.000 0.967 678 D HN 0.655 nan 8.370 nan 0.000 0.464 679 W N 1.563 122.923 121.300 0.101 0.000 2.358 679 W HA -0.084 4.576 4.660 0.001 0.000 0.303 679 W C 1.998 178.560 176.519 0.071 0.000 1.208 679 W CA 1.072 58.494 57.345 0.129 0.000 1.274 679 W CB -0.339 29.298 29.460 0.295 0.000 1.138 679 W HN -0.136 nan 8.180 nan 0.000 0.515 680 I N 0.920 121.578 120.570 0.147 0.000 2.142 680 I HA -0.354 3.817 4.170 0.001 0.000 0.240 680 I C 2.451 178.373 176.117 -0.326 0.000 1.078 680 I CA 1.792 63.003 61.300 -0.149 0.000 1.343 680 I CB -0.687 37.350 38.000 0.061 0.000 1.046 680 I HN -0.107 nan 8.210 nan 0.000 0.405 681 K N 0.341 120.636 120.400 -0.174 0.000 2.103 681 K HA -0.219 4.101 4.320 0.001 0.000 0.207 681 K C 2.415 178.865 176.600 -0.250 0.000 1.048 681 K CA 1.430 57.600 56.287 -0.196 0.000 0.930 681 K CB -0.183 32.262 32.500 -0.092 0.000 0.716 681 K HN 0.034 nan 8.250 nan 0.000 0.444 682 K N 1.049 121.303 120.400 -0.244 0.000 2.148 682 K HA -0.099 4.222 4.320 0.001 0.000 0.204 682 K C 1.728 178.132 176.600 -0.327 0.000 1.050 682 K CA 1.227 57.375 56.287 -0.233 0.000 0.942 682 K CB -0.080 32.316 32.500 -0.174 0.000 0.724 682 K HN 0.234 nan 8.250 nan 0.000 0.446 683 E N -0.095 119.786 120.200 -0.532 0.000 2.158 683 E HA 0.039 4.389 4.350 0.001 0.000 0.191 683 E C 1.921 178.127 176.600 -0.657 0.000 0.982 683 E CA 1.114 57.177 56.400 -0.561 0.000 0.823 683 E CB -0.150 29.083 29.700 -0.778 0.000 0.766 683 E HN 0.513 nan 8.360 nan 0.000 0.468 684 M N 0.915 120.021 119.600 -0.823 0.000 2.595 684 M HA -0.012 4.469 4.480 0.001 0.000 0.248 684 M C 1.054 177.160 176.300 -0.323 0.000 1.119 684 M CA 0.377 55.112 55.300 -0.942 0.000 1.079 684 M CB -0.168 31.843 32.600 -0.981 0.000 1.472 684 M HN -0.092 nan 8.290 nan 0.000 0.501 685 E N 2.236 122.300 120.200 -0.226 0.000 2.406 685 E HA 0.412 4.763 4.350 0.001 0.000 0.258 685 E C 0.007 176.600 176.600 -0.013 0.000 1.043 685 E CA 0.728 57.071 56.400 -0.096 0.000 0.929 685 E CB -0.613 29.033 29.700 -0.090 0.000 0.969 685 E HN 0.583 nan 8.360 nan 0.000 0.462 686 E N 0.000 120.215 120.200 0.025 0.000 2.725 686 E HA 0.000 4.351 4.350 0.001 0.000 0.291 686 E CA 0.000 56.442 56.400 0.070 0.000 0.976 686 E CB 0.000 29.779 29.700 0.131 0.000 0.812 686 E HN 0.000 nan 8.360 nan 0.000 0.440