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 2puv_1_D DATA FIRST_RESID 349 DATA SEQUENCE PYKHFMQKEI FEQPDSAFNT MRGRIDFENC VVTLGGLKSW LSTIRRCRRI DATA SEQUENCE IMIACGTSYH SCLATRSIFE ELTEIPVSVE LASDFLDRRS PVFRDDTCVF DATA SEQUENCE VSQSGETADS ILALQYCLER GALTVGIVNS VGSSMSRQTH CGVHINAGPE DATA SEQUENCE IGVASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELXXX XXXXXXXXLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS NDKVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE V 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 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 176.951 177.300 -0.582 0.000 1.155 349 P CA 0.000 62.868 63.100 -0.386 0.000 0.800 349 P CB 0.000 31.491 31.700 -0.349 0.000 0.726 350 Y N 0.117 120.365 120.300 -0.088 0.000 2.499 350 Y HA 0.553 5.102 4.550 -0.000 0.000 0.347 350 Y C 1.901 177.737 175.900 -0.107 0.000 0.987 350 Y CA -0.154 57.885 58.100 -0.103 0.000 1.044 350 Y CB 1.695 40.087 38.460 -0.113 0.000 1.245 350 Y HN 0.093 nan 8.280 nan 0.000 0.461 351 K N 0.827 121.255 120.400 0.048 0.000 2.057 351 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 351 K C -0.166 176.172 176.600 -0.437 0.000 1.049 351 K CA 2.067 58.232 56.287 -0.203 0.000 0.931 351 K CB -0.784 nan 32.500 nan 0.000 0.714 351 K HN 0.910 nan 8.250 nan 0.000 0.440 352 H N -4.602 114.509 119.070 0.069 0.000 2.928 352 H HA 0.459 5.015 4.556 -0.000 0.000 0.371 352 H C 0.730 176.025 175.328 -0.055 0.000 1.186 352 H CA -0.590 55.473 56.048 0.024 0.000 1.134 352 H CB 1.535 31.341 29.762 0.074 0.000 1.824 352 H HN -0.123 nan 8.280 nan 0.000 0.554 353 F N 0.016 120.017 119.950 0.085 0.000 2.120 353 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 353 F C 2.588 178.340 175.800 -0.080 0.000 1.095 353 F CA 1.931 59.926 58.000 -0.008 0.000 1.249 353 F CB -0.436 38.571 39.000 0.012 0.000 0.995 353 F HN 0.714 nan 8.300 nan 0.000 0.480 354 M N -0.319 119.243 119.600 -0.063 0.000 2.080 354 M HA -0.289 4.191 4.480 -0.000 0.000 0.260 354 M C 2.432 178.538 176.300 -0.322 0.000 1.068 354 M CA 2.223 57.434 55.300 -0.148 0.000 1.109 354 M CB -0.650 31.891 32.600 -0.098 0.000 1.342 354 M HN 0.340 nan 8.290 nan 0.000 0.405 355 Q N 0.253 119.742 119.800 -0.518 0.000 2.084 355 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 355 Q C 2.001 177.710 176.000 -0.486 0.000 0.978 355 Q CA 2.098 57.537 55.803 -0.608 0.000 0.844 355 Q CB -0.089 28.255 28.738 -0.657 0.000 0.898 355 Q HN 0.514 nan 8.270 nan 0.000 0.426 356 K N 0.473 120.468 120.400 -0.675 0.000 2.044 356 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 356 K C 1.758 178.094 176.600 -0.440 0.000 1.049 356 K CA 2.028 57.725 56.287 -0.982 0.000 0.927 356 K CB 0.026 32.233 32.500 -0.488 0.000 0.713 356 K HN 0.248 nan 8.250 nan 0.000 0.443 357 E N 0.118 120.170 120.200 -0.247 0.000 2.106 357 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 357 E C 2.013 178.550 176.600 -0.105 0.000 0.984 357 E CA 1.330 57.652 56.400 -0.129 0.000 0.806 357 E CB -0.071 29.578 29.700 -0.085 0.000 0.750 357 E HN 0.349 nan 8.360 nan 0.000 0.458 358 I N 0.105 120.599 120.570 -0.127 0.000 2.163 358 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 358 I C 1.746 177.764 176.117 -0.165 0.000 1.085 358 I CA 1.192 62.413 61.300 -0.131 0.000 1.347 358 I CB -0.176 37.734 38.000 -0.150 0.000 1.044 358 I HN 0.063 nan 8.210 nan 0.000 0.408 359 F N 0.636 120.471 119.950 -0.192 0.000 2.661 359 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 359 F C 2.369 178.128 175.800 -0.068 0.000 1.137 359 F CA 0.835 58.775 58.000 -0.099 0.000 1.454 359 F CB -0.287 38.675 39.000 -0.062 0.000 1.103 359 F HN 0.117 nan 8.300 nan 0.000 0.577 360 E N 0.040 120.254 120.200 0.024 0.000 2.427 360 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 360 E C 1.791 178.400 176.600 0.015 0.000 1.028 360 E CA 0.332 56.745 56.400 0.021 0.000 0.864 360 E CB 0.039 29.732 29.700 -0.012 0.000 0.813 360 E HN 0.506 nan 8.360 nan 0.000 0.514 361 Q N 0.112 119.902 119.800 -0.016 0.000 2.135 361 Q HA -0.127 4.212 4.340 -0.000 0.000 0.204 361 Q C -0.799 175.205 176.000 0.007 0.000 0.981 361 Q CA 1.603 57.397 55.803 -0.015 0.000 0.856 361 Q CB -0.672 28.040 28.738 -0.044 0.000 0.902 361 Q HN 0.379 nan 8.270 nan 0.000 0.425 362 P HA -0.159 nan 4.420 nan 0.000 0.216 362 P C 0.384 177.727 177.300 0.073 0.000 1.150 362 P CA 1.335 64.452 63.100 0.029 0.000 0.837 362 P CB 0.002 31.710 31.700 0.014 0.000 0.786 363 D N -1.029 119.409 120.400 0.063 0.000 2.123 363 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 363 D C 2.128 178.507 176.300 0.133 0.000 0.976 363 D CA 1.641 55.696 54.000 0.092 0.000 0.831 363 D CB -0.627 40.207 40.800 0.057 0.000 0.974 363 D HN 0.224 nan 8.370 nan 0.000 0.469 364 S N 0.854 116.605 115.700 0.084 0.000 2.383 364 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 364 S C 2.190 176.837 174.600 0.077 0.000 1.026 364 S CA 1.025 59.269 58.200 0.073 0.000 0.981 364 S CB -0.241 62.984 63.200 0.042 0.000 0.818 364 S HN 0.216 nan 8.310 nan 0.000 0.472 365 A N 1.217 124.081 122.820 0.073 0.000 1.898 365 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 365 A C 1.955 179.596 177.584 0.094 0.000 1.181 365 A CA 1.328 53.397 52.037 0.053 0.000 0.620 365 A CB -1.074 17.943 19.000 0.028 0.000 0.819 365 A HN 0.549 nan 8.150 nan 0.000 0.442 366 F N 1.328 121.289 119.950 0.018 0.000 2.134 366 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 366 F C 2.064 177.895 175.800 0.051 0.000 1.097 366 F CA 1.981 60.007 58.000 0.043 0.000 1.264 366 F CB -0.138 38.881 39.000 0.031 0.000 1.001 366 F HN 0.201 nan 8.300 nan 0.000 0.479 367 N N -0.252 118.572 118.700 0.208 0.000 2.244 367 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 367 N C 1.796 177.312 175.510 0.010 0.000 1.016 367 N CA 1.789 54.908 53.050 0.115 0.000 0.866 367 N CB -0.861 37.704 38.487 0.130 0.000 0.980 367 N HN 0.280 nan 8.380 nan 0.000 0.430 368 T N 1.316 115.875 114.554 0.008 0.000 2.720 368 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 368 T C 1.897 176.565 174.700 -0.053 0.000 1.037 368 T CA 1.090 63.184 62.100 -0.010 0.000 1.144 368 T CB -0.078 68.791 68.868 0.003 0.000 0.864 368 T HN 0.270 nan 8.240 nan 0.000 0.444 369 M N 0.085 119.624 119.600 -0.102 0.000 2.506 369 M HA 0.119 4.599 4.480 -0.000 0.000 0.260 369 M C 1.120 177.288 176.300 -0.220 0.000 1.104 369 M CA 0.209 55.422 55.300 -0.146 0.000 1.112 369 M CB -0.032 32.511 32.600 -0.095 0.000 1.401 369 M HN -0.020 nan 8.290 nan 0.000 0.473 370 R N 1.467 121.817 120.500 -0.249 0.000 2.502 370 R HA 0.072 4.412 4.340 -0.000 0.000 0.292 370 R C 0.823 177.047 176.300 -0.127 0.000 0.998 370 R CA 1.179 57.135 56.100 -0.239 0.000 1.056 370 R CB 0.016 30.243 30.300 -0.121 0.000 0.939 370 R HN 0.544 nan 8.270 nan 0.000 0.411 371 G N 3.791 112.519 108.800 -0.119 0.000 2.179 371 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 371 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 371 G C 0.729 175.569 174.900 -0.100 0.000 0.977 371 G CA 0.565 45.618 45.100 -0.078 0.000 0.641 371 G HN 0.707 nan 8.290 nan 0.000 0.533 372 R N -0.949 119.460 120.500 -0.152 0.000 2.435 372 R HA 0.437 4.777 4.340 -0.000 0.000 0.221 372 R C 0.625 176.793 176.300 -0.221 0.000 0.885 372 R CA 0.253 56.264 56.100 -0.148 0.000 1.018 372 R CB 0.788 31.017 30.300 -0.119 0.000 1.259 372 R HN 0.435 nan 8.270 nan 0.000 0.597 373 I N 1.248 121.595 120.570 -0.372 0.000 2.436 373 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 373 I C -1.072 174.648 176.117 -0.662 0.000 1.010 373 I CA -0.957 59.988 61.300 -0.592 0.000 1.098 373 I CB 2.037 39.463 38.000 -0.956 0.000 1.266 373 I HN -0.133 nan 8.210 nan 0.000 0.434 374 D N 5.899 126.049 120.400 -0.418 0.000 2.396 374 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 374 D C 0.359 176.521 176.300 -0.230 0.000 1.121 374 D CA -0.231 53.613 54.000 -0.260 0.000 0.853 374 D CB 0.797 41.528 40.800 -0.115 0.000 1.043 374 D HN 0.284 nan 8.370 nan 0.000 0.500 375 F N 2.078 122.022 119.950 -0.010 0.000 2.367 375 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 375 F C 2.165 177.967 175.800 0.004 0.000 1.094 375 F CA 0.428 58.424 58.000 -0.006 0.000 1.409 375 F CB 0.056 39.053 39.000 -0.004 0.000 1.064 375 F HN 0.409 nan 8.300 nan 0.000 0.528 376 E N 0.321 120.618 120.200 0.162 0.000 2.016 376 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 376 E C 1.409 178.046 176.600 0.062 0.000 0.985 376 E CA 1.507 57.965 56.400 0.097 0.000 0.802 376 E CB -0.330 29.414 29.700 0.072 0.000 0.762 376 E HN 0.438 nan 8.360 nan 0.000 0.448 377 N N -0.504 118.218 118.700 0.036 0.000 2.467 377 N HA 0.046 4.786 4.740 -0.000 0.000 0.184 377 N C -0.592 174.930 175.510 0.020 0.000 1.106 377 N CA 0.041 53.103 53.050 0.021 0.000 0.892 377 N CB 0.245 38.736 38.487 0.006 0.000 0.969 377 N HN 0.063 nan 8.380 nan 0.000 0.454 378 C N 1.078 120.392 119.300 0.024 0.000 4.067 378 C HA -0.113 4.347 4.460 -0.000 0.000 0.305 378 C C -0.177 174.820 174.990 0.011 0.000 1.305 378 C CA -0.421 58.613 59.018 0.026 0.000 2.111 378 C CB -2.754 25.023 27.740 0.062 0.000 1.339 378 C HN 0.118 nan 8.230 nan 0.000 0.668 379 V N 1.240 121.131 119.914 -0.039 0.000 2.444 379 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 379 V C 0.143 176.189 176.094 -0.080 0.000 1.022 379 V CA -0.519 61.761 62.300 -0.033 0.000 0.850 379 V CB 1.979 33.782 31.823 -0.033 0.000 0.992 379 V HN 0.288 nan 8.190 nan 0.000 0.426 380 V N 3.859 123.748 119.914 -0.042 0.000 2.427 380 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 380 V C 0.264 176.336 176.094 -0.037 0.000 1.034 380 V CA -0.105 62.153 62.300 -0.069 0.000 0.893 380 V CB 1.833 33.626 31.823 -0.049 0.000 0.982 380 V HN 0.957 nan 8.190 nan 0.000 0.452 381 T N 6.516 121.037 114.554 -0.055 0.000 2.930 381 T HA 0.500 4.850 4.350 -0.000 0.000 0.313 381 T C -0.476 174.207 174.700 -0.028 0.000 1.019 381 T CA -0.269 61.814 62.100 -0.028 0.000 1.004 381 T CB 0.614 69.463 68.868 -0.032 0.000 0.987 381 T HN 0.359 nan 8.240 nan 0.000 0.456 382 L N 3.032 124.249 121.223 -0.009 0.000 2.272 382 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 382 L C 1.724 178.587 176.870 -0.010 0.000 1.045 382 L CA -0.556 54.270 54.840 -0.023 0.000 0.842 382 L CB 0.973 43.012 42.059 -0.034 0.000 1.224 382 L HN 0.855 nan 8.230 nan 0.000 0.430 383 G N 2.342 111.137 108.800 -0.010 0.000 2.442 383 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 383 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 383 G C 1.402 176.315 174.900 0.023 0.000 1.141 383 G CA 0.853 45.960 45.100 0.012 0.000 0.763 383 G HN 0.799 nan 8.290 nan 0.000 0.554 384 G N 0.128 108.914 108.800 -0.022 0.000 2.509 384 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 384 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 384 G C 1.540 176.411 174.900 -0.048 0.000 1.124 384 G CA 0.592 45.658 45.100 -0.057 0.000 0.776 384 G HN 0.458 nan 8.290 nan 0.000 0.547 385 L N -0.595 120.623 121.223 -0.009 0.000 2.717 385 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 385 L C 2.546 179.552 176.870 0.226 0.000 1.086 385 L CA 0.394 55.264 54.840 0.050 0.000 0.897 385 L CB 0.204 42.216 42.059 -0.078 0.000 1.214 385 L HN 0.191 nan 8.230 nan 0.000 0.508 386 K N 0.387 120.880 120.400 0.155 0.000 2.147 386 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 386 K C 1.974 178.649 176.600 0.124 0.000 1.049 386 K CA 1.602 57.964 56.287 0.125 0.000 0.936 386 K CB -0.491 32.052 32.500 0.071 0.000 0.722 386 K HN 0.165 nan 8.250 nan 0.000 0.446 387 S N -0.482 115.291 115.700 0.120 0.000 2.555 387 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 387 S C 0.923 175.457 174.600 -0.110 0.000 0.978 387 S CA -0.094 58.093 58.200 -0.022 0.000 0.934 387 S CB -0.419 62.719 63.200 -0.104 0.000 0.766 387 S HN 0.578 nan 8.310 nan 0.000 0.533 388 W N 0.660 121.970 121.300 0.017 0.000 3.107 388 W HA 0.493 5.153 4.660 -0.000 0.000 0.293 388 W C 1.666 178.216 176.519 0.052 0.000 1.239 388 W CA -0.597 56.763 57.345 0.025 0.000 1.653 388 W CB -0.038 29.431 29.460 0.016 0.000 1.068 388 W HN 0.221 nan 8.180 nan 0.000 0.615 389 L N 0.395 121.773 121.223 0.258 0.000 2.083 389 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 389 L C 2.635 179.600 176.870 0.157 0.000 1.083 389 L CA 1.921 56.892 54.840 0.219 0.000 0.752 389 L CB -1.006 41.156 42.059 0.172 0.000 0.899 389 L HN 0.012 nan 8.230 nan 0.000 0.433 390 S N -1.788 113.971 115.700 0.098 0.000 2.402 390 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 390 S C 1.868 176.510 174.600 0.071 0.000 1.021 390 S CA 1.496 59.734 58.200 0.063 0.000 0.974 390 S CB -0.655 62.559 63.200 0.023 0.000 0.800 390 S HN 0.363 nan 8.310 nan 0.000 0.484 391 T N 2.408 117.014 114.554 0.087 0.000 2.896 391 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 391 T C 1.712 176.497 174.700 0.143 0.000 1.050 391 T CA 0.963 63.120 62.100 0.095 0.000 1.140 391 T CB -0.405 68.517 68.868 0.090 0.000 0.877 391 T HN 0.345 nan 8.240 nan 0.000 0.457 392 I N 1.121 121.813 120.570 0.204 0.000 2.179 392 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 392 I C 2.691 178.897 176.117 0.148 0.000 1.088 392 I CA 1.357 62.785 61.300 0.214 0.000 1.357 392 I CB -0.267 37.922 38.000 0.314 0.000 1.051 392 I HN 0.099 nan 8.210 nan 0.000 0.409 393 R N 0.204 120.781 120.500 0.128 0.000 2.159 393 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 393 R C 1.320 177.658 176.300 0.064 0.000 1.131 393 R CA 0.682 56.833 56.100 0.085 0.000 0.982 393 R CB -0.332 30.011 30.300 0.072 0.000 0.868 393 R HN 0.083 nan 8.270 nan 0.000 0.453 394 R N 1.364 121.903 120.500 0.065 0.000 4.071 394 R HA 0.077 4.417 4.340 -0.000 0.000 0.220 394 R C -1.021 175.310 176.300 0.052 0.000 1.614 394 R CA -0.224 55.905 56.100 0.048 0.000 1.505 394 R CB -0.383 29.941 30.300 0.041 0.000 1.384 394 R HN 0.323 nan 8.270 nan 0.000 0.758 395 C N -1.032 118.299 119.300 0.051 0.000 2.971 395 C HA 0.566 5.026 4.460 -0.000 0.000 0.310 395 C C 1.526 176.542 174.990 0.043 0.000 1.285 395 C CA -1.228 57.822 59.018 0.053 0.000 1.593 395 C CB 2.091 29.868 27.740 0.061 0.000 2.076 395 C HN 0.757 nan 8.230 nan 0.000 0.472 396 R N 0.848 121.377 120.500 0.049 0.000 2.092 396 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 396 R C 0.802 177.124 176.300 0.037 0.000 1.119 396 R CA 1.550 57.675 56.100 0.042 0.000 0.970 396 R CB 0.098 30.430 30.300 0.054 0.000 0.864 396 R HN 0.896 nan 8.270 nan 0.000 0.440 397 R N -1.261 119.262 120.500 0.038 0.000 2.753 397 R HA 0.216 4.556 4.340 -0.000 0.000 0.272 397 R C -1.706 174.593 176.300 -0.001 0.000 1.034 397 R CA -0.791 55.320 56.100 0.018 0.000 0.869 397 R CB 0.497 30.814 30.300 0.029 0.000 1.264 397 R HN -0.002 nan 8.270 nan 0.000 0.481 398 I N 2.401 122.943 120.570 -0.047 0.000 2.377 398 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 398 I C -0.212 175.823 176.117 -0.137 0.000 0.987 398 I CA -1.008 60.228 61.300 -0.107 0.000 1.185 398 I CB 1.798 39.681 38.000 -0.195 0.000 1.341 398 I HN 0.391 nan 8.210 nan 0.000 0.455 399 I N 6.824 127.298 120.570 -0.161 0.000 2.355 399 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 399 I C -0.406 175.501 176.117 -0.349 0.000 0.999 399 I CA -0.484 60.689 61.300 -0.212 0.000 1.163 399 I CB 1.231 39.122 38.000 -0.181 0.000 1.316 399 I HN 0.408 nan 8.210 nan 0.000 0.454 400 M N 7.188 126.585 119.600 -0.337 0.000 2.144 400 M HA 0.537 5.017 4.480 -0.000 0.000 0.356 400 M C -0.676 175.393 176.300 -0.385 0.000 1.217 400 M CA -0.079 54.996 55.300 -0.375 0.000 1.087 400 M CB 1.371 33.781 32.600 -0.316 0.000 1.609 400 M HN 0.432 nan 8.290 nan 0.000 0.467 401 I N 2.654 122.915 120.570 -0.515 0.000 2.499 401 I HA 0.863 5.033 4.170 -0.000 0.000 0.288 401 I C -0.455 175.540 176.117 -0.203 0.000 1.048 401 I CA -0.460 60.558 61.300 -0.469 0.000 1.062 401 I CB 1.938 39.421 38.000 -0.862 0.000 1.238 401 I HN 0.862 nan 8.210 nan 0.000 0.426 402 A N 4.415 127.216 122.820 -0.032 0.000 2.540 402 A HA 0.820 5.139 4.320 -0.000 0.000 0.291 402 A C -1.753 175.866 177.584 0.059 0.000 1.083 402 A CA -0.514 51.553 52.037 0.050 0.000 0.650 402 A CB 1.384 20.420 19.000 0.060 0.000 1.292 402 A HN 0.661 nan 8.150 nan 0.000 0.435 403 C N -0.350 118.974 119.300 0.039 0.000 2.707 403 C HA 0.913 5.373 4.460 -0.000 0.000 0.313 403 C C 1.340 176.313 174.990 -0.029 0.000 1.209 403 C CA 0.522 59.523 59.018 -0.028 0.000 1.635 403 C CB 0.677 28.402 27.740 -0.025 0.000 2.206 403 C HN 2.631 nan 8.230 nan 0.000 0.485 404 G N 2.315 111.049 108.800 -0.111 0.000 2.596 404 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 404 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 404 G C 0.906 175.645 174.900 -0.269 0.000 1.240 404 G CA 0.823 45.830 45.100 -0.155 0.000 0.985 404 G HN 0.778 nan 8.290 nan 0.000 0.555 405 T N 0.890 115.371 114.554 -0.121 0.000 2.788 405 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 405 T C 2.775 177.550 174.700 0.124 0.000 1.044 405 T CA 2.229 64.328 62.100 -0.003 0.000 1.139 405 T CB -0.410 68.505 68.868 0.080 0.000 0.867 405 T HN 0.531 nan 8.240 nan 0.000 0.454 406 S N 0.398 116.151 115.700 0.090 0.000 2.382 406 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 406 S C 1.669 176.322 174.600 0.089 0.000 1.027 406 S CA 0.927 59.191 58.200 0.107 0.000 0.991 406 S CB -0.452 62.794 63.200 0.078 0.000 0.823 406 S HN 0.665 nan 8.310 nan 0.000 0.469 407 Y N 2.006 122.256 120.300 -0.084 0.000 2.181 407 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 407 Y C 2.060 177.963 175.900 0.006 0.000 1.146 407 Y CA 1.800 59.846 58.100 -0.091 0.000 1.164 407 Y CB -0.673 37.693 38.460 -0.157 0.000 0.982 407 Y HN 0.439 nan 8.280 nan 0.000 0.515 408 H N -1.143 117.951 119.070 0.040 0.000 2.387 408 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 408 H C 2.512 177.892 175.328 0.087 0.000 1.090 408 H CA 1.239 57.281 56.048 -0.010 0.000 1.332 408 H CB -0.112 29.691 29.762 0.067 0.000 1.386 408 H HN 0.464 nan 8.280 nan 0.000 0.516 409 S N 0.007 115.881 115.700 0.291 0.000 2.419 409 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 409 S C 2.232 176.749 174.600 -0.139 0.000 1.016 409 S CA 1.125 59.327 58.200 0.003 0.000 0.974 409 S CB -0.691 62.465 63.200 -0.074 0.000 0.786 409 S HN 0.431 nan 8.310 nan 0.000 0.492 410 C N 1.297 120.520 119.300 -0.129 0.000 2.476 410 C HA 0.206 4.665 4.460 -0.000 0.000 0.278 410 C C 2.702 177.562 174.990 -0.216 0.000 1.274 410 C CA 0.430 59.335 59.018 -0.188 0.000 1.713 410 C CB -1.543 26.067 27.740 -0.215 0.000 2.039 410 C HN 0.592 nan 8.230 nan 0.000 0.484 411 L N 1.115 122.177 121.223 -0.267 0.000 2.083 411 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 411 L C 2.831 179.626 176.870 -0.125 0.000 1.083 411 L CA 1.638 56.353 54.840 -0.207 0.000 0.752 411 L CB -0.777 41.139 42.059 -0.238 0.000 0.899 411 L HN 0.347 nan 8.230 nan 0.000 0.433 412 A N -0.343 122.383 122.820 -0.157 0.000 2.067 412 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 412 A C 2.117 179.494 177.584 -0.344 0.000 1.158 412 A CA 1.979 53.873 52.037 -0.238 0.000 0.661 412 A CB -0.558 18.202 19.000 -0.400 0.000 0.801 412 A HN 0.531 nan 8.150 nan 0.000 0.452 413 T N -4.587 109.798 114.554 -0.281 0.000 3.040 413 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 413 T C 1.540 176.283 174.700 0.072 0.000 1.005 413 T CA 0.302 62.317 62.100 -0.141 0.000 0.906 413 T CB -0.060 68.738 68.868 -0.118 0.000 1.082 413 T HN 0.408 nan 8.240 nan 0.000 0.531 414 R N 1.499 122.001 120.500 0.003 0.000 2.103 414 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 414 R C 2.490 178.833 176.300 0.071 0.000 1.142 414 R CA 1.894 58.002 56.100 0.012 0.000 0.960 414 R CB -0.586 29.682 30.300 -0.053 0.000 0.858 414 R HN 0.420 nan 8.270 nan 0.000 0.439 415 S N 0.024 115.761 115.700 0.061 0.000 2.368 415 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 415 S C 1.892 176.554 174.600 0.103 0.000 1.029 415 S CA 1.045 59.273 58.200 0.047 0.000 0.988 415 S CB -0.199 62.972 63.200 -0.048 0.000 0.838 415 S HN 0.365 nan 8.310 nan 0.000 0.462 416 I N 0.833 121.491 120.570 0.146 0.000 2.252 416 I HA 0.023 4.193 4.170 -0.000 0.000 0.245 416 I C 1.726 177.832 176.117 -0.018 0.000 1.102 416 I CA 1.223 62.562 61.300 0.066 0.000 1.385 416 I CB -0.596 37.411 38.000 0.011 0.000 1.064 416 I HN 0.311 nan 8.210 nan 0.000 0.414 417 F N 1.221 121.129 119.950 -0.069 0.000 2.095 417 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 417 F C 2.497 178.250 175.800 -0.079 0.000 1.104 417 F CA 2.137 60.070 58.000 -0.113 0.000 1.232 417 F CB -0.548 38.353 39.000 -0.165 0.000 0.987 417 F HN 0.144 nan 8.300 nan 0.000 0.475 418 E N -0.346 119.935 120.200 0.134 0.000 2.051 418 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 418 E C 2.180 178.805 176.600 0.041 0.000 0.991 418 E CA 1.451 57.889 56.400 0.064 0.000 0.799 418 E CB -0.360 29.360 29.700 0.033 0.000 0.748 418 E HN 0.495 nan 8.360 nan 0.000 0.449 419 E N 0.905 121.128 120.200 0.039 0.000 2.051 419 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 419 E C 2.140 178.754 176.600 0.024 0.000 0.991 419 E CA 0.960 57.379 56.400 0.033 0.000 0.799 419 E CB -0.001 29.728 29.700 0.049 0.000 0.748 419 E HN 0.214 nan 8.360 nan 0.000 0.449 420 L N 0.189 121.415 121.223 0.003 0.000 2.179 420 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 420 L C 2.770 179.647 176.870 0.012 0.000 1.096 420 L CA 1.527 56.370 54.840 0.006 0.000 0.779 420 L CB -0.244 41.788 42.059 -0.044 0.000 0.922 420 L HN 0.336 nan 8.230 nan 0.000 0.443 421 T N -4.949 109.608 114.554 0.006 0.000 3.015 421 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 421 T C 0.821 175.535 174.700 0.023 0.000 1.057 421 T CA 0.057 62.168 62.100 0.018 0.000 1.066 421 T CB 0.128 69.014 68.868 0.030 0.000 0.959 421 T HN 0.328 nan 8.240 nan 0.000 0.488 422 E N 0.764 120.979 120.200 0.024 0.000 2.883 422 E HA -0.160 4.190 4.350 -0.000 0.000 0.271 422 E C -0.602 176.010 176.600 0.019 0.000 1.049 422 E CA 0.366 56.778 56.400 0.020 0.000 0.817 422 E CB -1.864 27.846 29.700 0.015 0.000 1.407 422 E HN 0.673 nan 8.360 nan 0.000 0.434 423 I N 0.922 121.507 120.570 0.025 0.000 2.353 423 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 423 I C -2.039 174.084 176.117 0.010 0.000 0.992 423 I CA -2.377 58.935 61.300 0.019 0.000 1.268 423 I CB 0.817 38.830 38.000 0.021 0.000 1.387 423 I HN -0.261 nan 8.210 nan 0.000 0.478 424 P HA 0.048 nan 4.420 nan 0.000 0.265 424 P C -0.957 176.327 177.300 -0.027 0.000 1.193 424 P CA 0.070 63.167 63.100 -0.005 0.000 0.765 424 P CB 0.527 32.229 31.700 0.003 0.000 0.823 425 V N 3.046 122.935 119.914 -0.042 0.000 2.525 425 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 425 V C -0.023 176.023 176.094 -0.080 0.000 1.034 425 V CA -0.413 61.831 62.300 -0.093 0.000 0.863 425 V CB 1.856 33.606 31.823 -0.121 0.000 0.999 425 V HN 0.657 nan 8.190 nan 0.000 0.423 426 S N 3.959 119.605 115.700 -0.089 0.000 2.568 426 S HA 0.881 5.351 4.470 -0.000 0.000 0.302 426 S C -0.923 173.621 174.600 -0.094 0.000 1.082 426 S CA -0.820 57.344 58.200 -0.060 0.000 1.009 426 S CB 2.183 65.376 63.200 -0.012 0.000 1.069 426 S HN 0.404 nan 8.310 nan 0.000 0.500 427 V N 2.129 122.011 119.914 -0.053 0.000 2.444 427 V HA 0.552 4.672 4.120 -0.000 0.000 0.294 427 V C -0.622 175.523 176.094 0.084 0.000 1.022 427 V CA -0.511 61.754 62.300 -0.058 0.000 0.850 427 V CB 1.441 33.191 31.823 -0.123 0.000 0.992 427 V HN 0.922 nan 8.190 nan 0.000 0.426 428 E N 3.210 123.455 120.200 0.074 0.000 2.238 428 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 428 E C -1.123 175.558 176.600 0.135 0.000 0.887 428 E CA -1.043 55.427 56.400 0.117 0.000 0.769 428 E CB 3.199 32.895 29.700 -0.006 0.000 1.187 428 E HN 0.466 nan 8.360 nan 0.000 0.416 429 L N 2.170 123.388 121.223 -0.008 0.000 2.319 429 L HA 0.217 4.557 4.340 -0.000 0.000 0.280 429 L C 1.184 178.014 176.870 -0.067 0.000 1.099 429 L CA 0.383 55.075 54.840 -0.247 0.000 0.828 429 L CB 1.004 42.753 42.059 -0.517 0.000 1.150 429 L HN 0.759 nan 8.230 nan 0.000 0.442 430 A N 2.980 125.772 122.820 -0.047 0.000 1.917 430 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 430 A C 2.190 179.815 177.584 0.068 0.000 1.182 430 A CA 2.218 54.273 52.037 0.029 0.000 0.633 430 A CB -0.915 18.108 19.000 0.038 0.000 0.819 430 A HN 0.958 nan 8.150 nan 0.000 0.448 431 S N -0.218 115.480 115.700 -0.005 0.000 2.368 431 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 431 S C 1.677 176.267 174.600 -0.017 0.000 1.029 431 S CA 1.588 59.779 58.200 -0.015 0.000 0.988 431 S CB -0.553 62.622 63.200 -0.042 0.000 0.838 431 S HN 0.590 nan 8.310 nan 0.000 0.462 432 D N 0.583 120.971 120.400 -0.020 0.000 2.149 432 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 432 D C 1.657 177.960 176.300 0.005 0.000 0.972 432 D CA 0.836 54.825 54.000 -0.019 0.000 0.835 432 D CB -0.465 40.318 40.800 -0.029 0.000 0.966 432 D HN 0.369 nan 8.370 nan 0.000 0.476 433 F N 0.879 120.764 119.950 -0.108 0.000 2.091 433 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 433 F C 1.842 177.513 175.800 -0.214 0.000 1.103 433 F CA 1.522 59.443 58.000 -0.131 0.000 1.228 433 F CB -0.279 38.651 39.000 -0.116 0.000 0.984 433 F HN 0.015 nan 8.300 nan 0.000 0.477 434 L N -0.203 120.909 121.223 -0.185 0.000 2.056 434 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 434 L C 2.199 178.912 176.870 -0.262 0.000 1.078 434 L CA 1.350 55.985 54.840 -0.343 0.000 0.749 434 L CB -0.904 41.065 42.059 -0.149 0.000 0.901 434 L HN 0.067 nan 8.230 nan 0.000 0.433 435 D N 0.271 120.580 120.400 -0.152 0.000 2.149 435 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 435 D C 2.219 178.448 176.300 -0.119 0.000 0.990 435 D CA 1.218 55.153 54.000 -0.107 0.000 0.839 435 D CB -0.158 40.601 40.800 -0.069 0.000 0.948 435 D HN 0.258 nan 8.370 nan 0.000 0.460 436 R N 0.139 120.547 120.500 -0.155 0.000 2.307 436 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 436 R C 0.106 176.299 176.300 -0.178 0.000 1.000 436 R CA -0.068 55.945 56.100 -0.145 0.000 1.023 436 R CB 0.256 30.479 30.300 -0.129 0.000 0.908 436 R HN -0.025 nan 8.270 nan 0.000 0.473 437 R N 0.566 120.909 120.500 -0.262 0.000 3.405 437 R HA -0.134 4.206 4.340 -0.000 0.000 0.258 437 R C -0.405 175.777 176.300 -0.198 0.000 1.030 437 R CA 0.445 56.420 56.100 -0.209 0.000 0.691 437 R CB -2.746 27.529 30.300 -0.041 0.000 1.093 437 R HN 0.091 nan 8.270 nan 0.000 0.448 438 S N 1.461 116.886 115.700 -0.458 0.000 2.596 438 S HA 0.154 4.624 4.470 -0.000 0.000 0.298 438 S C -1.852 172.655 174.600 -0.156 0.000 1.255 438 S CA -0.800 57.195 58.200 -0.342 0.000 1.083 438 S CB 0.557 63.441 63.200 -0.528 0.000 0.837 438 S HN 0.093 nan 8.310 nan 0.000 0.499 439 P HA 0.197 nan 4.420 nan 0.000 0.268 439 P C -0.905 176.257 177.300 -0.229 0.000 1.205 439 P CA -0.261 62.739 63.100 -0.167 0.000 0.771 439 P CB 0.776 32.468 31.700 -0.013 0.000 0.858 440 V N 4.202 123.815 119.914 -0.503 0.000 2.962 440 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 440 V C -1.630 174.022 176.094 -0.736 0.000 1.099 440 V CA -0.581 61.530 62.300 -0.316 0.000 0.971 440 V CB 1.393 33.297 31.823 0.135 0.000 1.028 440 V HN 0.293 nan 8.190 nan 0.000 0.430 441 F N 3.440 123.444 119.950 0.089 0.000 2.675 441 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 441 F C 1.257 177.094 175.800 0.062 0.000 1.106 441 F CA -0.443 57.591 58.000 0.056 0.000 0.970 441 F CB 1.607 40.633 39.000 0.043 0.000 1.385 441 F HN 0.655 nan 8.300 nan 0.000 0.489 442 R N 0.030 120.691 120.500 0.268 0.000 2.152 442 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 442 R C 0.338 176.719 176.300 0.136 0.000 1.117 442 R CA 2.061 58.256 56.100 0.158 0.000 0.981 442 R CB -0.743 29.630 30.300 0.123 0.000 0.870 442 R HN 0.650 nan 8.270 nan 0.000 0.451 443 D N 0.306 120.799 120.400 0.155 0.000 2.336 443 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 443 D C -0.560 175.810 176.300 0.118 0.000 1.061 443 D CA -0.006 54.062 54.000 0.114 0.000 0.875 443 D CB -0.171 40.678 40.800 0.082 0.000 0.904 443 D HN 0.137 nan 8.370 nan 0.000 0.525 444 D N 0.301 120.785 120.400 0.141 0.000 2.175 444 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 444 D C -0.273 176.083 176.300 0.094 0.000 1.047 444 D CA -0.064 54.007 54.000 0.117 0.000 0.883 444 D CB 1.619 42.501 40.800 0.138 0.000 1.180 444 D HN -0.161 nan 8.370 nan 0.000 0.438 445 T N 1.746 116.339 114.554 0.065 0.000 2.743 445 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 445 T C -0.227 174.481 174.700 0.013 0.000 0.972 445 T CA -0.351 61.788 62.100 0.064 0.000 0.967 445 T CB 0.199 69.110 68.868 0.072 0.000 0.926 445 T HN 0.332 nan 8.240 nan 0.000 0.459 446 C N 4.247 123.565 119.300 0.031 0.000 2.281 446 C HA 0.616 5.075 4.460 -0.000 0.000 0.325 446 C C 0.344 175.231 174.990 -0.173 0.000 1.282 446 C CA -0.963 57.973 59.018 -0.138 0.000 1.640 446 C CB 0.069 27.777 27.740 -0.053 0.000 2.288 446 C HN 0.634 nan 8.230 nan 0.000 0.507 447 V N 4.243 123.943 119.914 -0.356 0.000 2.347 447 V HA 0.414 4.534 4.120 -0.000 0.000 0.280 447 V C -0.548 175.294 176.094 -0.419 0.000 1.021 447 V CA -0.181 62.002 62.300 -0.196 0.000 0.847 447 V CB 0.582 32.353 31.823 -0.086 0.000 0.990 447 V HN 0.690 nan 8.190 nan 0.000 0.444 448 F N 3.902 123.815 119.950 -0.063 0.000 2.411 448 F HA 0.578 5.105 4.527 -0.000 0.000 0.352 448 F C 0.143 175.913 175.800 -0.049 0.000 1.123 448 F CA -0.718 57.240 58.000 -0.071 0.000 1.044 448 F CB 1.781 40.737 39.000 -0.073 0.000 1.135 448 F HN 0.182 nan 8.300 nan 0.000 0.461 449 V N 2.711 122.676 119.914 0.084 0.000 2.398 449 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 449 V C -0.381 175.760 176.094 0.079 0.000 1.026 449 V CA -0.473 61.865 62.300 0.065 0.000 0.868 449 V CB 1.547 33.386 31.823 0.028 0.000 0.982 449 V HN 0.748 nan 8.190 nan 0.000 0.443 450 S N 2.910 118.653 115.700 0.071 0.000 2.592 450 S HA 0.255 4.724 4.470 -0.000 0.000 0.275 450 S C 0.287 174.921 174.600 0.057 0.000 1.169 450 S CA -0.442 57.796 58.200 0.064 0.000 0.958 450 S CB 1.972 65.208 63.200 0.060 0.000 1.095 450 S HN 0.733 nan 8.310 nan 0.000 0.471 451 Q N 2.934 122.768 119.800 0.056 0.000 1.993 451 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 451 Q C 1.971 177.995 176.000 0.040 0.000 0.984 451 Q CA 2.819 58.652 55.803 0.051 0.000 0.837 451 Q CB -0.697 28.072 28.738 0.052 0.000 0.902 451 Q HN 0.882 nan 8.270 nan 0.000 0.423 452 S N -1.145 114.574 115.700 0.032 0.000 2.423 452 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 452 S C 1.557 176.167 174.600 0.017 0.000 1.014 452 S CA 1.319 59.531 58.200 0.021 0.000 0.965 452 S CB -0.564 62.645 63.200 0.016 0.000 0.785 452 S HN 0.689 nan 8.310 nan 0.000 0.495 453 G N 1.081 109.895 108.800 0.022 0.000 2.187 453 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 453 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 453 G C 0.515 175.411 174.900 -0.006 0.000 1.000 453 G CA 0.704 45.810 45.100 0.010 0.000 0.718 453 G HN 0.584 nan 8.290 nan 0.000 0.519 454 E N -0.450 119.749 120.200 -0.002 0.000 2.601 454 E HA 0.080 4.430 4.350 -0.000 0.000 0.219 454 E C 0.774 177.370 176.600 -0.007 0.000 0.964 454 E CA 0.264 56.658 56.400 -0.009 0.000 1.050 454 E CB 0.334 30.030 29.700 -0.007 0.000 1.068 454 E HN 0.403 nan 8.360 nan 0.000 0.496 455 T N 1.682 116.236 114.554 0.001 0.000 2.902 455 T HA 0.142 4.492 4.350 -0.000 0.000 0.301 455 T C 1.405 176.105 174.700 -0.000 0.000 1.012 455 T CA 0.520 62.622 62.100 0.003 0.000 1.151 455 T CB 1.405 70.280 68.868 0.012 0.000 0.946 455 T HN 0.119 nan 8.240 nan 0.000 0.542 456 A N 3.490 126.309 122.820 -0.002 0.000 1.877 456 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 456 A C 2.094 179.680 177.584 0.003 0.000 1.186 456 A CA 1.332 53.367 52.037 -0.004 0.000 0.620 456 A CB -0.386 18.612 19.000 -0.004 0.000 0.822 456 A HN 0.777 nan 8.150 nan 0.000 0.443 457 D N -0.297 120.108 120.400 0.007 0.000 2.178 457 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 457 D C 2.239 178.565 176.300 0.043 0.000 0.974 457 D CA 1.373 55.385 54.000 0.019 0.000 0.841 457 D CB -0.208 40.597 40.800 0.009 0.000 0.953 457 D HN 0.373 nan 8.370 nan 0.000 0.478 458 S N 0.269 115.995 115.700 0.042 0.000 2.368 458 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 458 S C 2.175 176.777 174.600 0.004 0.000 1.029 458 S CA 0.378 58.625 58.200 0.078 0.000 0.988 458 S CB 0.017 63.264 63.200 0.080 0.000 0.838 458 S HN 0.269 nan 8.310 nan 0.000 0.462 459 I N 1.243 121.794 120.570 -0.032 0.000 2.226 459 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 459 I C 2.043 178.128 176.117 -0.054 0.000 1.100 459 I CA 1.114 62.366 61.300 -0.080 0.000 1.374 459 I CB -0.344 37.622 38.000 -0.057 0.000 1.057 459 I HN 0.234 nan 8.210 nan 0.000 0.413 460 L N 0.431 121.655 121.223 0.003 0.000 2.093 460 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 460 L C 2.857 179.789 176.870 0.103 0.000 1.085 460 L CA 1.224 56.089 54.840 0.041 0.000 0.755 460 L CB -0.654 41.429 42.059 0.040 0.000 0.904 460 L HN 0.232 nan 8.230 nan 0.000 0.435 461 A N 0.069 122.967 122.820 0.130 0.000 1.902 461 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 461 A C 2.202 179.958 177.584 0.287 0.000 1.181 461 A CA 1.805 54.013 52.037 0.285 0.000 0.623 461 A CB -0.732 18.457 19.000 0.314 0.000 0.818 461 A HN 0.330 nan 8.150 nan 0.000 0.443 462 L N -0.072 121.085 121.223 -0.110 0.000 2.012 462 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 462 L C 2.461 179.246 176.870 -0.142 0.000 1.073 462 L CA 2.540 57.045 54.840 -0.558 0.000 0.748 462 L CB -0.841 40.689 42.059 -0.881 0.000 0.891 462 L HN 0.527 nan 8.230 nan 0.000 0.431 463 Q N -1.951 117.818 119.800 -0.053 0.000 2.124 463 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 463 Q C 2.155 178.216 176.000 0.101 0.000 0.977 463 Q CA 2.029 57.835 55.803 0.005 0.000 0.850 463 Q CB -0.466 28.274 28.738 0.003 0.000 0.901 463 Q HN 0.670 nan 8.270 nan 0.000 0.429 464 Y N 0.434 120.763 120.300 0.047 0.000 2.145 464 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 464 Y C 2.248 178.211 175.900 0.105 0.000 1.145 464 Y CA 1.478 59.626 58.100 0.080 0.000 1.148 464 Y CB -0.435 38.107 38.460 0.137 0.000 0.981 464 Y HN 0.126 nan 8.280 nan 0.000 0.507 465 C N 0.207 119.750 119.300 0.406 0.000 2.429 465 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 465 C C 2.805 177.882 174.990 0.145 0.000 1.262 465 C CA 1.109 60.310 59.018 0.305 0.000 1.733 465 C CB -1.487 26.521 27.740 0.448 0.000 2.010 465 C HN 0.608 nan 8.230 nan 0.000 0.483 466 L N 0.583 121.866 121.223 0.100 0.000 2.046 466 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 466 L C 2.629 179.518 176.870 0.031 0.000 1.077 466 L CA 1.598 56.473 54.840 0.059 0.000 0.747 466 L CB -0.688 41.354 42.059 -0.028 0.000 0.896 466 L HN 0.423 nan 8.230 nan 0.000 0.432 467 E N -0.120 120.073 120.200 -0.012 0.000 2.209 467 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 467 E C 1.943 178.503 176.600 -0.067 0.000 0.993 467 E CA 0.886 57.258 56.400 -0.047 0.000 0.819 467 E CB 0.006 29.653 29.700 -0.089 0.000 0.745 467 E HN 0.419 nan 8.360 nan 0.000 0.477 468 R N -0.796 119.648 120.500 -0.093 0.000 2.317 468 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 468 R C 0.925 177.221 176.300 -0.008 0.000 0.914 468 R CA 0.467 56.499 56.100 -0.114 0.000 1.060 468 R CB 0.762 30.902 30.300 -0.266 0.000 1.015 468 R HN 0.219 nan 8.270 nan 0.000 0.498 469 G N 0.412 109.239 108.800 0.046 0.000 2.141 469 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.242 469 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.242 469 G C 0.225 175.196 174.900 0.118 0.000 0.982 469 G CA -0.015 45.140 45.100 0.092 0.000 0.662 469 G HN 0.487 nan 8.290 nan 0.000 0.527 470 A N -0.390 122.510 122.820 0.133 0.000 2.386 470 A HA 0.700 5.020 4.320 -0.000 0.000 0.248 470 A C 0.530 178.213 177.584 0.166 0.000 1.082 470 A CA 0.184 52.311 52.037 0.149 0.000 0.789 470 A CB 0.678 19.781 19.000 0.171 0.000 1.025 470 A HN 1.567 nan 8.150 nan 0.000 0.490 471 L N 1.988 123.265 121.223 0.090 0.000 2.380 471 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 471 L C 0.644 177.621 176.870 0.178 0.000 1.138 471 L CA 0.898 55.734 54.840 -0.008 0.000 0.832 471 L CB 0.907 42.964 42.059 -0.003 0.000 1.124 471 L HN 0.826 nan 8.230 nan 0.000 0.454 472 T N 2.460 117.234 114.554 0.367 0.000 2.841 472 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 472 T C -0.803 173.999 174.700 0.170 0.000 1.000 472 T CA -0.753 61.557 62.100 0.350 0.000 0.977 472 T CB 1.476 70.530 68.868 0.310 0.000 0.979 472 T HN 0.402 nan 8.240 nan 0.000 0.446 473 V N 2.021 122.026 119.914 0.152 0.000 2.577 473 V HA 0.780 4.899 4.120 -0.000 0.000 0.303 473 V C 0.683 176.796 176.094 0.032 0.000 1.042 473 V CA -0.821 61.465 62.300 -0.023 0.000 0.872 473 V CB 1.825 33.621 31.823 -0.044 0.000 0.998 473 V HN 1.279 nan 8.190 nan 0.000 0.423 474 G N 4.545 113.294 108.800 -0.086 0.000 2.348 474 G HA2 0.671 4.631 3.960 -0.000 0.000 0.312 474 G HA3 0.671 4.631 3.960 -0.000 0.000 0.312 474 G C -0.688 174.140 174.900 -0.120 0.000 1.126 474 G CA -0.416 44.653 45.100 -0.053 0.000 0.865 474 G HN 0.491 nan 8.290 nan 0.000 0.474 475 I N 3.166 123.713 120.570 -0.039 0.000 2.464 475 I HA 0.283 4.452 4.170 -0.000 0.000 0.277 475 I C -0.502 175.621 176.117 0.009 0.000 1.040 475 I CA -0.492 60.786 61.300 -0.037 0.000 1.153 475 I CB 0.834 38.844 38.000 0.017 0.000 1.274 475 I HN 0.025 nan 8.210 nan 0.000 0.469 476 V N 5.547 125.468 119.914 0.011 0.000 2.789 476 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 476 V C 0.698 176.870 176.094 0.131 0.000 1.073 476 V CA -0.588 61.756 62.300 0.074 0.000 0.921 476 V CB 2.468 34.341 31.823 0.083 0.000 1.009 476 V HN 0.582 nan 8.190 nan 0.000 0.426 477 N N 1.436 120.193 118.700 0.094 0.000 2.258 477 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 477 N C 0.825 176.357 175.510 0.037 0.000 1.029 477 N CA 0.802 53.896 53.050 0.072 0.000 0.857 477 N CB 0.206 38.721 38.487 0.048 0.000 1.008 477 N HN 0.646 nan 8.380 nan 0.000 0.433 478 S N 1.132 116.846 115.700 0.024 0.000 2.457 478 S HA 0.122 4.592 4.470 -0.000 0.000 0.294 478 S C -0.136 174.423 174.600 -0.068 0.000 1.201 478 S CA -0.398 57.789 58.200 -0.023 0.000 1.112 478 S CB 0.441 63.635 63.200 -0.010 0.000 1.018 478 S HN 0.087 nan 8.310 nan 0.000 0.511 479 V N 3.591 123.371 119.914 -0.224 0.000 2.617 479 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 479 V C 1.534 177.518 176.094 -0.184 0.000 1.040 479 V CA 1.193 63.203 62.300 -0.482 0.000 1.149 479 V CB 0.006 31.510 31.823 -0.531 0.000 0.914 479 V HN 1.204 nan 8.190 nan 0.000 0.487 480 G N 3.854 112.620 108.800 -0.057 0.000 2.155 480 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.257 480 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.257 480 G C 0.392 175.289 174.900 -0.005 0.000 0.983 480 G CA 0.389 45.485 45.100 -0.006 0.000 0.676 480 G HN 1.202 nan 8.290 nan 0.000 0.528 481 S N -0.451 115.251 115.700 0.003 0.000 2.606 481 S HA 0.582 5.052 4.470 -0.000 0.000 0.257 481 S C 1.693 176.286 174.600 -0.012 0.000 1.327 481 S CA 0.564 58.761 58.200 -0.005 0.000 0.984 481 S CB 1.233 64.435 63.200 0.002 0.000 0.941 481 S HN 0.656 nan 8.310 nan 0.000 0.576 482 S N 0.869 116.553 115.700 -0.026 0.000 2.359 482 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 482 S C 2.066 176.623 174.600 -0.072 0.000 1.039 482 S CA 1.664 59.835 58.200 -0.047 0.000 1.042 482 S CB -0.553 62.617 63.200 -0.050 0.000 0.915 482 S HN 0.621 nan 8.310 nan 0.000 0.439 483 M N 1.218 120.777 119.600 -0.069 0.000 2.159 483 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 483 M C 2.495 178.742 176.300 -0.088 0.000 1.063 483 M CA 1.105 56.343 55.300 -0.104 0.000 1.110 483 M CB -1.686 30.876 32.600 -0.064 0.000 1.374 483 M HN 0.400 nan 8.290 nan 0.000 0.411 484 S N 0.327 116.012 115.700 -0.026 0.000 2.355 484 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 484 S C 2.104 176.682 174.600 -0.037 0.000 1.031 484 S CA 1.035 59.240 58.200 0.008 0.000 0.993 484 S CB 0.036 63.358 63.200 0.203 0.000 0.859 484 S HN 0.425 nan 8.310 nan 0.000 0.453 485 R N 0.315 120.796 120.500 -0.031 0.000 2.073 485 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 485 R C 2.677 178.917 176.300 -0.100 0.000 1.134 485 R CA 1.865 57.936 56.100 -0.048 0.000 0.952 485 R CB -0.352 29.924 30.300 -0.040 0.000 0.850 485 R HN 0.569 nan 8.270 nan 0.000 0.433 486 Q N 0.038 119.760 119.800 -0.130 0.000 2.389 486 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 486 Q C 0.313 176.157 176.000 -0.260 0.000 0.944 486 Q CA 0.791 56.486 55.803 -0.180 0.000 0.908 486 Q CB 0.322 28.955 28.738 -0.175 0.000 1.002 486 Q HN 0.362 nan 8.270 nan 0.000 0.493 487 T N -1.986 112.422 114.554 -0.243 0.000 2.898 487 T HA 0.039 4.389 4.350 -0.000 0.000 0.301 487 T C 0.380 174.907 174.700 -0.288 0.000 1.049 487 T CA -0.328 61.623 62.100 -0.248 0.000 1.095 487 T CB 0.833 69.600 68.868 -0.170 0.000 0.976 487 T HN 0.169 nan 8.240 nan 0.000 0.539 488 H N 0.290 119.216 119.070 -0.240 0.000 2.353 488 H HA 0.155 4.711 4.556 -0.000 0.000 0.300 488 H C 1.329 176.261 175.328 -0.660 0.000 1.090 488 H CA 1.640 57.470 56.048 -0.364 0.000 1.327 488 H CB -0.047 29.461 29.762 -0.425 0.000 1.383 488 H HN 0.955 nan 8.280 nan 0.000 0.508 489 C N -2.584 116.348 119.300 -0.614 0.000 3.332 489 C HA 0.913 5.372 4.460 -0.000 0.000 0.329 489 C C 0.304 175.002 174.990 -0.486 0.000 1.434 489 C CA -0.137 58.438 59.018 -0.739 0.000 1.314 489 C CB 1.635 28.495 27.740 -1.466 0.000 1.664 489 C HN 0.578 nan 8.230 nan 0.000 0.457 490 G N -0.647 107.882 108.800 -0.452 0.000 2.340 490 G HA2 0.600 4.560 3.960 -0.000 0.000 0.299 490 G HA3 0.600 4.560 3.960 -0.000 0.000 0.299 490 G C -2.248 172.410 174.900 -0.403 0.000 1.291 490 G CA -0.006 44.845 45.100 -0.414 0.000 0.841 490 G HN 1.564 nan 8.290 nan 0.000 0.500 491 V N 0.742 120.435 119.914 -0.369 0.000 2.483 491 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 491 V C -0.590 175.352 176.094 -0.253 0.000 1.027 491 V CA -0.790 61.344 62.300 -0.276 0.000 0.855 491 V CB 1.310 33.016 31.823 -0.195 0.000 0.995 491 V HN 0.750 nan 8.190 nan 0.000 0.424 492 H N 4.378 123.411 119.070 -0.062 0.000 2.767 492 H HA 0.253 4.809 4.556 -0.000 0.000 0.316 492 H C 1.391 176.703 175.328 -0.028 0.000 1.059 492 H CA -0.071 55.954 56.048 -0.039 0.000 1.461 492 H CB 1.123 30.866 29.762 -0.031 0.000 1.475 492 H HN 0.764 nan 8.280 nan 0.000 0.531 493 I N -0.636 119.998 120.570 0.107 0.000 2.928 493 I HA -0.053 4.117 4.170 -0.000 0.000 0.266 493 I C -0.050 176.097 176.117 0.050 0.000 1.234 493 I CA 0.069 61.402 61.300 0.056 0.000 1.483 493 I CB 0.058 38.086 38.000 0.047 0.000 1.097 493 I HN 0.547 nan 8.210 nan 0.000 0.455 494 N N 1.205 119.940 118.700 0.058 0.000 2.754 494 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 494 N C 0.768 176.300 175.510 0.037 0.000 1.093 494 N CA 0.939 54.013 53.050 0.039 0.000 0.699 494 N CB -1.301 37.208 38.487 0.037 0.000 1.016 494 N HN 0.733 nan 8.380 nan 0.000 0.552 495 A N -0.368 122.474 122.820 0.036 0.000 2.178 495 A HA 0.510 4.830 4.320 -0.000 0.000 0.211 495 A C 1.431 179.033 177.584 0.029 0.000 1.157 495 A CA 1.436 53.494 52.037 0.035 0.000 0.780 495 A CB -0.075 18.947 19.000 0.036 0.000 0.828 495 A HN 1.434 nan 8.150 nan 0.000 0.476 496 G N -0.992 107.821 108.800 0.022 0.000 2.795 496 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.664 496 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.664 496 G C -3.050 171.856 174.900 0.010 0.000 1.381 496 G CA -0.516 44.592 45.100 0.014 0.000 0.853 496 G HN 0.247 nan 8.290 nan 0.000 0.545 497 P HA 0.327 nan 4.420 nan 0.000 0.268 497 P C -0.354 176.949 177.300 0.006 0.000 1.205 497 P CA 0.283 63.386 63.100 0.004 0.000 0.771 497 P CB 0.846 32.547 31.700 0.001 0.000 0.858 498 E N 2.374 122.578 120.200 0.008 0.000 2.185 498 E HA 0.303 4.653 4.350 -0.000 0.000 0.261 498 E C -0.139 176.465 176.600 0.007 0.000 0.879 498 E CA -0.312 56.092 56.400 0.007 0.000 0.756 498 E CB 0.589 30.299 29.700 0.017 0.000 1.152 498 E HN 0.328 nan 8.360 nan 0.000 0.416 499 I N 2.712 123.283 120.570 0.003 0.000 4.187 499 I HA 0.210 4.380 4.170 -0.000 0.000 0.326 499 I C 1.217 177.340 176.117 0.009 0.000 1.302 499 I CA -0.130 61.175 61.300 0.007 0.000 1.196 499 I CB 0.827 38.832 38.000 0.008 0.000 1.095 499 I HN 0.498 nan 8.210 nan 0.000 0.411 500 G N 1.117 109.918 108.800 0.001 0.000 2.484 500 G HA2 0.189 4.149 3.960 -0.000 0.000 0.235 500 G HA3 0.189 4.149 3.960 -0.000 0.000 0.235 500 G C 1.279 176.185 174.900 0.010 0.000 1.282 500 G CA 0.285 45.386 45.100 0.002 0.000 0.857 500 G HN 0.150 nan 8.290 nan 0.000 0.571 501 V N 0.213 120.135 119.914 0.013 0.000 2.515 501 V HA 0.300 4.420 4.120 -0.000 0.000 0.250 501 V C 1.441 177.548 176.094 0.022 0.000 1.058 501 V CA 1.557 63.869 62.300 0.021 0.000 1.064 501 V CB -1.017 30.823 31.823 0.029 0.000 0.675 501 V HN 0.994 nan 8.190 nan 0.000 0.461 502 A N 0.362 123.192 122.820 0.016 0.000 2.312 502 A HA 0.679 4.999 4.320 -0.000 0.000 0.326 502 A C 0.205 177.800 177.584 0.018 0.000 1.172 502 A CA 0.108 52.156 52.037 0.019 0.000 0.821 502 A CB 1.204 20.214 19.000 0.016 0.000 1.166 502 A HN 0.433 nan 8.150 nan 0.000 0.493 503 S N 0.510 116.228 115.700 0.029 0.000 2.505 503 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 503 S C 1.176 175.807 174.600 0.051 0.000 1.274 503 S CA 0.306 58.536 58.200 0.049 0.000 1.053 503 S CB 0.112 63.360 63.200 0.080 0.000 0.919 503 S HN 1.093 nan 8.310 nan 0.000 0.490 504 T N 2.864 117.449 114.554 0.052 0.000 3.447 504 T HA 0.180 4.530 4.350 -0.000 0.000 0.218 504 T C 1.644 176.400 174.700 0.093 0.000 0.972 504 T CA 0.118 62.250 62.100 0.052 0.000 1.264 504 T CB -0.661 68.204 68.868 -0.005 0.000 1.284 504 T HN 0.633 nan 8.240 nan 0.000 0.361 505 K N 2.162 122.590 120.400 0.047 0.000 2.211 505 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 505 K C 2.406 179.049 176.600 0.072 0.000 1.047 505 K CA 1.337 57.652 56.287 0.047 0.000 0.935 505 K CB -0.606 31.905 32.500 0.018 0.000 0.728 505 K HN 0.394 nan 8.250 nan 0.000 0.452 506 A N 0.875 123.748 122.820 0.088 0.000 1.969 506 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 506 A C 2.029 179.696 177.584 0.138 0.000 1.169 506 A CA 1.019 53.112 52.037 0.095 0.000 0.635 506 A CB -0.758 18.295 19.000 0.088 0.000 0.810 506 A HN 0.556 nan 8.150 nan 0.000 0.445 507 Y N 1.940 122.272 120.300 0.054 0.000 2.114 507 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 507 Y C 2.850 178.816 175.900 0.109 0.000 1.143 507 Y CA 2.658 60.811 58.100 0.088 0.000 1.135 507 Y CB -0.687 37.827 38.460 0.089 0.000 0.980 507 Y HN 0.422 nan 8.280 nan 0.000 0.499 508 T N -2.990 111.596 114.554 0.054 0.000 2.821 508 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 508 T C 2.085 176.731 174.700 -0.091 0.000 1.046 508 T CA 1.430 63.464 62.100 -0.109 0.000 1.139 508 T CB -0.816 68.024 68.868 -0.047 0.000 0.871 508 T HN 0.281 nan 8.240 nan 0.000 0.454 509 S N 1.598 117.288 115.700 -0.016 0.000 2.368 509 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 509 S C 2.301 176.909 174.600 0.015 0.000 1.029 509 S CA 1.125 59.327 58.200 0.003 0.000 0.988 509 S CB -0.402 62.812 63.200 0.024 0.000 0.838 509 S HN 0.597 nan 8.310 nan 0.000 0.462 510 Q N -0.546 119.263 119.800 0.015 0.000 2.050 510 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 510 Q C 1.979 178.005 176.000 0.043 0.000 0.980 510 Q CA 1.691 57.510 55.803 0.027 0.000 0.840 510 Q CB -0.324 28.427 28.738 0.021 0.000 0.898 510 Q HN 0.600 nan 8.270 nan 0.000 0.424 511 Y N 1.199 121.368 120.300 -0.217 0.000 2.128 511 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 511 Y C 1.823 177.658 175.900 -0.107 0.000 1.154 511 Y CA 1.310 59.276 58.100 -0.222 0.000 1.149 511 Y CB -0.424 37.775 38.460 -0.434 0.000 0.976 511 Y HN 0.053 nan 8.280 nan 0.000 0.505 512 I N -0.008 120.644 120.570 0.136 0.000 2.163 512 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 512 I C 2.692 178.852 176.117 0.071 0.000 1.085 512 I CA 1.492 62.832 61.300 0.066 0.000 1.347 512 I CB -0.853 37.142 38.000 -0.009 0.000 1.044 512 I HN 0.278 nan 8.210 nan 0.000 0.408 513 A N 0.719 123.579 122.820 0.067 0.000 1.908 513 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 513 A C 2.301 179.973 177.584 0.147 0.000 1.181 513 A CA 1.535 53.615 52.037 0.072 0.000 0.627 513 A CB -0.891 18.140 19.000 0.052 0.000 0.818 513 A HN 0.393 nan 8.150 nan 0.000 0.445 514 L N -0.693 120.642 121.223 0.186 0.000 2.046 514 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 514 L C 2.533 179.489 176.870 0.142 0.000 1.077 514 L CA 1.041 56.069 54.840 0.314 0.000 0.747 514 L CB -0.473 41.752 42.059 0.276 0.000 0.896 514 L HN 0.250 nan 8.230 nan 0.000 0.432 515 V N -0.421 119.524 119.914 0.052 0.000 2.343 515 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 515 V C 2.475 178.497 176.094 -0.119 0.000 1.051 515 V CA 1.872 64.124 62.300 -0.081 0.000 1.036 515 V CB -0.410 31.419 31.823 0.009 0.000 0.654 515 V HN 0.403 nan 8.190 nan 0.000 0.451 516 M N -1.302 118.285 119.600 -0.021 0.000 2.159 516 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 516 M C 2.211 178.544 176.300 0.054 0.000 1.063 516 M CA 1.902 57.193 55.300 -0.016 0.000 1.110 516 M CB -0.510 32.090 32.600 0.000 0.000 1.374 516 M HN 0.428 nan 8.290 nan 0.000 0.411 517 F N 1.488 121.386 119.950 -0.086 0.000 2.102 517 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 517 F C 2.411 178.093 175.800 -0.197 0.000 1.105 517 F CA 1.394 59.375 58.000 -0.033 0.000 1.239 517 F CB -0.943 38.153 39.000 0.160 0.000 0.991 517 F HN 0.062 nan 8.300 nan 0.000 0.474 518 A N 0.722 123.152 122.820 -0.650 0.000 1.902 518 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 518 A C 2.443 179.783 177.584 -0.406 0.000 1.181 518 A CA 1.729 53.155 52.037 -1.018 0.000 0.623 518 A CB -1.198 16.962 19.000 -1.401 0.000 0.818 518 A HN 0.467 nan 8.150 nan 0.000 0.443 519 L N -0.471 120.568 121.223 -0.306 0.000 2.012 519 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 519 L C 2.897 179.812 176.870 0.075 0.000 1.073 519 L CA 1.580 56.267 54.840 -0.255 0.000 0.748 519 L CB -0.508 41.342 42.059 -0.348 0.000 0.891 519 L HN 0.331 nan 8.230 nan 0.000 0.431 520 S N -0.029 115.709 115.700 0.063 0.000 2.370 520 S HA -0.145 4.324 4.470 -0.000 0.000 0.226 520 S C 1.945 176.628 174.600 0.138 0.000 1.033 520 S CA 1.209 59.490 58.200 0.134 0.000 1.011 520 S CB -0.316 62.993 63.200 0.183 0.000 0.852 520 S HN 0.298 nan 8.310 nan 0.000 0.457 521 L N 1.528 122.816 121.223 0.108 0.000 2.265 521 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 521 L C 1.826 178.730 176.870 0.058 0.000 1.117 521 L CA 1.148 56.036 54.840 0.079 0.000 0.782 521 L CB -0.391 41.664 42.059 -0.007 0.000 0.914 521 L HN 0.378 nan 8.230 nan 0.000 0.441 522 S N -1.839 113.909 115.700 0.080 0.000 2.602 522 S HA 0.036 4.506 4.470 -0.000 0.000 0.240 522 S C 1.105 175.698 174.600 -0.012 0.000 0.992 522 S CA -0.213 58.035 58.200 0.080 0.000 0.971 522 S CB -0.372 62.923 63.200 0.158 0.000 0.855 522 S HN 0.443 nan 8.310 nan 0.000 0.481 523 N N 1.560 120.268 118.700 0.012 0.000 2.571 523 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 523 N C 0.497 175.930 175.510 -0.128 0.000 1.154 523 N CA 0.820 53.816 53.050 -0.089 0.000 0.907 523 N CB -0.415 38.094 38.487 0.036 0.000 0.977 523 N HN 0.442 nan 8.380 nan 0.000 0.449 524 D N -0.756 119.593 120.400 -0.085 0.000 2.363 524 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 524 D C -0.708 175.545 176.300 -0.078 0.000 1.093 524 D CA -0.195 53.765 54.000 -0.067 0.000 0.837 524 D CB 0.180 40.962 40.800 -0.029 0.000 0.948 524 D HN 0.158 nan 8.370 nan 0.000 0.507 525 S N -0.032 115.599 115.700 -0.115 0.000 2.438 525 S HA 0.293 4.763 4.470 -0.000 0.000 0.293 525 S C 1.362 175.900 174.600 -0.103 0.000 1.141 525 S CA -0.672 57.475 58.200 -0.088 0.000 1.080 525 S CB 0.448 63.607 63.200 -0.069 0.000 0.978 525 S HN 0.168 nan 8.310 nan 0.000 0.479 526 I N 4.301 124.832 120.570 -0.065 0.000 2.252 526 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 526 I C 2.647 178.739 176.117 -0.042 0.000 1.102 526 I CA 1.344 62.612 61.300 -0.054 0.000 1.385 526 I CB -0.433 37.547 38.000 -0.034 0.000 1.064 526 I HN 0.833 nan 8.210 nan 0.000 0.414 527 S N 0.708 116.390 115.700 -0.030 0.000 2.440 527 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 527 S C 1.994 176.588 174.600 -0.009 0.000 1.010 527 S CA 0.992 59.183 58.200 -0.014 0.000 0.972 527 S CB -0.308 62.888 63.200 -0.007 0.000 0.774 527 S HN 0.293 nan 8.310 nan 0.000 0.501 528 R N 1.078 121.563 120.500 -0.026 0.000 2.280 528 R HA 0.370 4.710 4.340 -0.000 0.000 0.195 528 R C 2.068 178.367 176.300 -0.002 0.000 0.935 528 R CA 0.486 56.586 56.100 -0.000 0.000 1.033 528 R CB -0.382 29.899 30.300 -0.032 0.000 0.964 528 R HN 0.517 nan 8.270 nan 0.000 0.489 529 K N -0.348 120.018 120.400 -0.058 0.000 2.032 529 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 529 K C 1.775 178.399 176.600 0.040 0.000 1.048 529 K CA 1.761 58.018 56.287 -0.049 0.000 0.927 529 K CB -0.329 32.142 32.500 -0.050 0.000 0.712 529 K HN 0.308 nan 8.250 nan 0.000 0.441 530 G N 0.757 109.578 108.800 0.035 0.000 2.422 530 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 530 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 530 G C 1.567 176.505 174.900 0.063 0.000 1.146 530 G CA 0.823 45.949 45.100 0.043 0.000 0.769 530 G HN 0.233 nan 8.290 nan 0.000 0.547 531 R N 0.037 120.584 120.500 0.078 0.000 2.075 531 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 531 R C 2.232 178.587 176.300 0.092 0.000 1.126 531 R CA 1.448 57.594 56.100 0.077 0.000 0.963 531 R CB -1.062 29.285 30.300 0.078 0.000 0.858 531 R HN 0.448 nan 8.270 nan 0.000 0.435 532 H N 0.350 119.414 119.070 -0.010 0.000 2.319 532 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 532 H C 1.756 177.084 175.328 -0.001 0.000 1.092 532 H CA 2.294 58.334 56.048 -0.013 0.000 1.302 532 H CB 0.001 29.753 29.762 -0.016 0.000 1.373 532 H HN 0.432 nan 8.280 nan 0.000 0.497 533 E N -0.002 120.283 120.200 0.141 0.000 2.051 533 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 533 E C 2.190 178.823 176.600 0.055 0.000 0.991 533 E CA 1.008 57.459 56.400 0.085 0.000 0.799 533 E CB -0.030 29.711 29.700 0.067 0.000 0.748 533 E HN 0.581 nan 8.360 nan 0.000 0.449 534 E N 0.978 121.203 120.200 0.041 0.000 2.049 534 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 534 E C 2.144 178.747 176.600 0.005 0.000 1.007 534 E CA 1.241 57.653 56.400 0.020 0.000 0.809 534 E CB -0.086 29.622 29.700 0.015 0.000 0.749 534 E HN 0.232 nan 8.360 nan 0.000 0.450 535 I N 0.611 121.173 120.570 -0.012 0.000 2.179 535 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 535 I C 2.507 178.621 176.117 -0.006 0.000 1.088 535 I CA 0.921 62.198 61.300 -0.038 0.000 1.357 535 I CB -0.227 37.716 38.000 -0.095 0.000 1.051 535 I HN 0.188 nan 8.210 nan 0.000 0.409 536 I N 0.505 121.085 120.570 0.016 0.000 2.226 536 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 536 I C 2.473 178.699 176.117 0.181 0.000 1.100 536 I CA 1.163 62.520 61.300 0.096 0.000 1.374 536 I CB -0.293 37.753 38.000 0.076 0.000 1.057 536 I HN 0.136 nan 8.210 nan 0.000 0.413 537 K N 0.762 121.224 120.400 0.104 0.000 2.097 537 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 537 K C 2.097 178.697 176.600 -0.000 0.000 1.050 537 K CA 1.367 57.691 56.287 0.061 0.000 0.938 537 K CB -0.926 31.596 32.500 0.036 0.000 0.718 537 K HN 0.408 nan 8.250 nan 0.000 0.442 538 G N 1.472 110.272 108.800 0.000 0.000 2.421 538 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 538 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 538 G C 1.683 176.564 174.900 -0.032 0.000 1.171 538 G CA 0.461 45.544 45.100 -0.027 0.000 0.775 538 G HN 0.173 nan 8.290 nan 0.000 0.543 539 L N 0.005 121.236 121.223 0.013 0.000 2.127 539 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 539 L C 2.973 179.830 176.870 -0.022 0.000 1.089 539 L CA 1.476 56.340 54.840 0.041 0.000 0.757 539 L CB -0.365 41.776 42.059 0.136 0.000 0.899 539 L HN 0.338 nan 8.230 nan 0.000 0.434 540 Q N 0.418 120.110 119.800 -0.180 0.000 2.170 540 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 540 Q C 1.809 177.610 176.000 -0.332 0.000 0.976 540 Q CA 1.525 56.913 55.803 -0.691 0.000 0.858 540 Q CB 0.183 28.353 28.738 -0.947 0.000 0.907 540 Q HN 0.425 nan 8.270 nan 0.000 0.433 541 K N -0.423 119.871 120.400 -0.178 0.000 2.393 541 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 541 K C 1.666 178.222 176.600 -0.073 0.000 1.026 541 K CA -0.190 56.030 56.287 -0.111 0.000 1.064 541 K CB 0.428 32.877 32.500 -0.085 0.000 0.833 541 K HN 0.188 nan 8.250 nan 0.000 0.521 542 I N 1.811 122.340 120.570 -0.068 0.000 2.179 542 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 542 I C -0.919 175.177 176.117 -0.034 0.000 1.088 542 I CA 1.396 62.662 61.300 -0.058 0.000 1.357 542 I CB -1.711 36.245 38.000 -0.073 0.000 1.051 542 I HN -0.009 nan 8.210 nan 0.000 0.409 543 P HA -0.198 nan 4.420 nan 0.000 0.215 543 P C 1.529 178.829 177.300 0.000 0.000 1.157 543 P CA 1.620 64.739 63.100 0.032 0.000 0.868 543 P CB -0.199 31.578 31.700 0.129 0.000 0.788 544 E N 0.153 120.345 120.200 -0.013 0.000 2.150 544 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 544 E C 1.844 178.429 176.600 -0.025 0.000 0.985 544 E CA 1.013 57.400 56.400 -0.022 0.000 0.814 544 E CB -0.810 28.872 29.700 -0.031 0.000 0.752 544 E HN 0.320 nan 8.360 nan 0.000 0.466 545 Q N 0.545 120.327 119.800 -0.031 0.000 2.123 545 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 545 Q C 2.356 178.335 176.000 -0.035 0.000 0.966 545 Q CA 1.262 57.045 55.803 -0.033 0.000 0.845 545 Q CB -0.078 28.636 28.738 -0.039 0.000 0.907 545 Q HN 0.401 nan 8.270 nan 0.000 0.439 546 I N 0.971 121.516 120.570 -0.041 0.000 2.179 546 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 546 I C 2.081 178.165 176.117 -0.055 0.000 1.088 546 I CA 1.302 62.570 61.300 -0.054 0.000 1.357 546 I CB -0.244 37.723 38.000 -0.056 0.000 1.051 546 I HN 0.142 nan 8.210 nan 0.000 0.409 547 K N 0.517 120.899 120.400 -0.031 0.000 2.044 547 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 547 K C 2.152 178.748 176.600 -0.007 0.000 1.049 547 K CA 1.715 57.995 56.287 -0.011 0.000 0.927 547 K CB -0.309 32.195 32.500 0.006 0.000 0.713 547 K HN 0.425 nan 8.250 nan 0.000 0.443 548 Q N 0.378 120.172 119.800 -0.011 0.000 2.061 548 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 548 Q C 2.226 178.221 176.000 -0.008 0.000 0.984 548 Q CA 1.550 57.350 55.803 -0.004 0.000 0.846 548 Q CB -0.150 28.583 28.738 -0.007 0.000 0.902 548 Q HN 0.122 nan 8.270 nan 0.000 0.421 549 V N 1.134 121.034 119.914 -0.024 0.000 2.490 549 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 549 V C 2.099 178.168 176.094 -0.042 0.000 1.061 549 V CA 1.341 63.626 62.300 -0.026 0.000 1.064 549 V CB -0.452 31.352 31.823 -0.031 0.000 0.670 549 V HN 0.355 nan 8.190 nan 0.000 0.461 550 L N -0.460 120.711 121.223 -0.086 0.000 2.265 550 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 550 L C 2.364 179.244 176.870 0.017 0.000 1.117 550 L CA 1.295 56.038 54.840 -0.160 0.000 0.782 550 L CB -0.582 41.275 42.059 -0.336 0.000 0.914 550 L HN 0.298 nan 8.230 nan 0.000 0.441 551 K N 0.148 120.574 120.400 0.043 0.000 2.442 551 K HA -0.092 4.227 4.320 -0.000 0.000 0.198 551 K C 1.787 178.421 176.600 0.057 0.000 1.044 551 K CA 0.748 57.077 56.287 0.070 0.000 0.948 551 K CB -0.074 32.454 32.500 0.046 0.000 0.762 551 K HN 0.363 nan 8.250 nan 0.000 0.472 552 L N 0.618 121.866 121.223 0.043 0.000 2.551 552 L HA -0.098 4.242 4.340 -0.000 0.000 0.228 552 L C 2.286 179.192 176.870 0.060 0.000 1.153 552 L CA 0.558 55.422 54.840 0.039 0.000 0.851 552 L CB -0.283 41.794 42.059 0.030 0.000 0.959 552 L HN 0.266 nan 8.230 nan 0.000 0.451 553 E N 0.719 120.988 120.200 0.115 0.000 2.085 553 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 553 E C 1.772 178.381 176.600 0.014 0.000 0.994 553 E CA 1.454 57.955 56.400 0.168 0.000 0.801 553 E CB 0.181 30.110 29.700 0.380 0.000 0.743 553 E HN 0.480 nan 8.360 nan 0.000 0.453 554 N N 0.793 119.492 118.700 -0.002 0.000 2.084 554 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 554 N C 1.662 177.117 175.510 -0.092 0.000 1.030 554 N CA 1.214 54.215 53.050 -0.081 0.000 0.849 554 N CB -0.333 38.125 38.487 -0.048 0.000 1.012 554 N HN 0.159 nan 8.380 nan 0.000 0.423 555 K N 0.749 121.122 120.400 -0.045 0.000 2.103 555 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 555 K C 1.990 178.562 176.600 -0.046 0.000 1.048 555 K CA 0.875 57.137 56.287 -0.042 0.000 0.930 555 K CB -0.110 32.377 32.500 -0.021 0.000 0.716 555 K HN 0.103 nan 8.250 nan 0.000 0.444 556 I N 0.906 121.458 120.570 -0.029 0.000 2.252 556 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 556 I C 2.129 178.198 176.117 -0.081 0.000 1.102 556 I CA 1.313 62.610 61.300 -0.004 0.000 1.385 556 I CB -0.143 37.911 38.000 0.090 0.000 1.064 556 I HN 0.146 nan 8.210 nan 0.000 0.414 557 K N 0.573 120.817 120.400 -0.261 0.000 2.063 557 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 557 K C 1.692 178.157 176.600 -0.224 0.000 1.048 557 K CA 1.692 57.711 56.287 -0.445 0.000 0.928 557 K CB -0.218 31.856 32.500 -0.711 0.000 0.713 557 K HN 0.281 nan 8.250 nan 0.000 0.442 558 D N 0.934 121.240 120.400 -0.158 0.000 2.097 558 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 558 D C 1.846 178.108 176.300 -0.063 0.000 0.989 558 D CA 0.789 54.729 54.000 -0.099 0.000 0.827 558 D CB -0.262 40.491 40.800 -0.079 0.000 0.966 558 D HN 0.008 nan 8.370 nan 0.000 0.456 559 L N 0.574 121.767 121.223 -0.049 0.000 2.017 559 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 559 L C 2.078 178.945 176.870 -0.006 0.000 1.073 559 L CA 1.587 56.414 54.840 -0.022 0.000 0.745 559 L CB -0.372 41.681 42.059 -0.010 0.000 0.894 559 L HN 0.060 nan 8.230 nan 0.000 0.432 560 C N -0.116 119.187 119.300 0.004 0.000 2.456 560 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 560 C C 2.364 177.366 174.990 0.020 0.000 1.427 560 C CA 0.249 59.291 59.018 0.039 0.000 1.778 560 C CB -1.566 26.244 27.740 0.117 0.000 1.842 560 C HN 0.583 nan 8.230 nan 0.000 0.531 561 N N 1.577 120.267 118.700 -0.016 0.000 2.331 561 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 561 N C 1.222 176.726 175.510 -0.010 0.000 1.019 561 N CA 0.864 53.903 53.050 -0.017 0.000 0.881 561 N CB -0.306 38.154 38.487 -0.044 0.000 0.972 561 N HN 0.665 nan 8.380 nan 0.000 0.435 562 S N -0.021 115.672 115.700 -0.011 0.000 2.617 562 S HA 0.049 4.519 4.470 -0.000 0.000 0.255 562 S C 1.509 176.110 174.600 0.002 0.000 1.318 562 S CA 0.032 58.228 58.200 -0.007 0.000 0.978 562 S CB 0.634 63.829 63.200 -0.009 0.000 0.961 562 S HN 0.306 nan 8.310 nan 0.000 0.582 563 S N 0.186 115.887 115.700 0.003 0.000 2.595 563 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 563 S C 1.592 176.199 174.600 0.012 0.000 0.974 563 S CA 0.690 58.895 58.200 0.008 0.000 0.942 563 S CB -0.905 62.299 63.200 0.007 0.000 0.766 563 S HN 0.726 nan 8.310 nan 0.000 0.536 564 L N 3.697 124.927 121.223 0.011 0.000 2.103 564 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 564 L C 1.908 178.791 176.870 0.021 0.000 1.080 564 L CA 2.409 57.259 54.840 0.016 0.000 0.764 564 L CB -1.135 40.933 42.059 0.015 0.000 0.890 564 L HN 0.642 nan 8.230 nan 0.000 0.435 565 N N -2.138 116.574 118.700 0.020 0.000 2.515 565 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 565 N C 0.693 176.215 175.510 0.021 0.000 1.109 565 N CA 1.232 54.295 53.050 0.021 0.000 0.903 565 N CB -0.582 37.918 38.487 0.022 0.000 0.969 565 N HN 0.462 nan 8.380 nan 0.000 0.450 566 D N -0.150 120.262 120.400 0.021 0.000 2.402 566 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 566 D C -0.111 176.206 176.300 0.028 0.000 1.128 566 D CA -0.058 53.956 54.000 0.023 0.000 0.833 566 D CB 0.328 41.140 40.800 0.019 0.000 0.971 566 D HN 0.272 nan 8.370 nan 0.000 0.503 567 Q N 0.591 120.409 119.800 0.031 0.000 2.368 567 Q HA 0.137 4.477 4.340 -0.000 0.000 0.237 567 Q C 1.230 177.259 176.000 0.049 0.000 0.987 567 Q CA 0.143 55.969 55.803 0.037 0.000 0.896 567 Q CB 1.220 29.980 28.738 0.037 0.000 1.241 567 Q HN 0.178 nan 8.270 nan 0.000 0.485 568 K N -0.879 119.554 120.400 0.055 0.000 2.323 568 K HA 0.087 4.407 4.320 -0.000 0.000 0.197 568 K C 0.642 177.309 176.600 0.111 0.000 1.043 568 K CA 0.302 56.631 56.287 0.070 0.000 0.997 568 K CB 0.420 32.951 32.500 0.052 0.000 0.807 568 K HN 0.489 nan 8.250 nan 0.000 0.497 569 S N -0.005 115.764 115.700 0.114 0.000 2.570 569 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 569 S C -1.581 173.078 174.600 0.097 0.000 1.149 569 S CA -1.096 57.202 58.200 0.163 0.000 0.837 569 S CB 1.532 64.936 63.200 0.340 0.000 1.124 569 S HN 0.171 nan 8.310 nan 0.000 0.465 570 L N 1.721 122.982 121.223 0.063 0.000 2.436 570 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 570 L C -1.703 175.179 176.870 0.020 0.000 0.974 570 L CA -0.865 53.995 54.840 0.033 0.000 0.826 570 L CB 1.443 43.511 42.059 0.015 0.000 1.291 570 L HN 0.794 nan 8.230 nan 0.000 0.406 571 L N 5.220 126.465 121.223 0.036 0.000 2.322 571 L HA 0.515 4.854 4.340 -0.000 0.000 0.279 571 L C -1.077 175.816 176.870 0.039 0.000 1.036 571 L CA -0.812 54.054 54.840 0.044 0.000 0.807 571 L CB 1.782 43.880 42.059 0.064 0.000 1.226 571 L HN 0.529 nan 8.230 nan 0.000 0.433 572 L N 4.147 125.409 121.223 0.065 0.000 2.356 572 L HA 0.506 4.846 4.340 -0.000 0.000 0.277 572 L C -0.552 176.424 176.870 0.176 0.000 0.996 572 L CA -0.017 54.886 54.840 0.105 0.000 0.822 572 L CB 1.790 43.950 42.059 0.169 0.000 1.256 572 L HN 0.360 nan 8.230 nan 0.000 0.413 573 L N 2.991 124.322 121.223 0.180 0.000 2.296 573 L HA 0.946 5.285 4.340 -0.000 0.000 0.286 573 L C 0.409 177.502 176.870 0.371 0.000 1.023 573 L CA -0.323 54.650 54.840 0.222 0.000 0.812 573 L CB 1.553 43.693 42.059 0.135 0.000 1.223 573 L HN 0.731 nan 8.230 nan 0.000 0.421 574 G N 2.368 111.397 108.800 0.383 0.000 2.677 574 G HA2 0.719 4.679 3.960 -0.000 0.000 0.291 574 G HA3 0.719 4.679 3.960 -0.000 0.000 0.291 574 G C -2.026 173.066 174.900 0.321 0.000 1.435 574 G CA -0.617 44.723 45.100 0.400 0.000 0.826 574 G HN 0.536 nan 8.290 nan 0.000 0.491 575 R N -0.578 120.080 120.500 0.264 0.000 2.734 575 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 575 R C 0.863 177.273 176.300 0.184 0.000 1.021 575 R CA 0.625 56.790 56.100 0.108 0.000 0.893 575 R CB 1.430 31.710 30.300 -0.033 0.000 1.244 575 R HN 2.167 nan 8.270 nan 0.000 0.464 576 G N 1.525 110.323 108.800 -0.004 0.000 2.622 576 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.307 576 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.307 576 G C 0.301 175.261 174.900 0.099 0.000 1.226 576 G CA 0.891 46.020 45.100 0.049 0.000 0.997 576 G HN 0.633 nan 8.290 nan 0.000 0.551 577 Y N 1.153 121.561 120.300 0.179 0.000 2.274 577 Y HA -0.005 4.545 4.550 -0.000 0.000 0.290 577 Y C 3.170 179.103 175.900 0.055 0.000 1.145 577 Y CA 2.064 60.223 58.100 0.098 0.000 1.203 577 Y CB -0.019 38.497 38.460 0.094 0.000 0.984 577 Y HN 0.289 nan 8.280 nan 0.000 0.533 578 Q N -1.307 118.623 119.800 0.217 0.000 2.403 578 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 578 Q C 1.757 177.707 176.000 -0.083 0.000 0.932 578 Q CA 0.125 55.914 55.803 -0.023 0.000 0.945 578 Q CB -0.553 28.179 28.738 -0.010 0.000 1.045 578 Q HN 0.497 nan 8.270 nan 0.000 0.511 579 F N 1.279 121.188 119.950 -0.069 0.000 2.206 579 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 579 F C 1.935 177.656 175.800 -0.132 0.000 1.090 579 F CA 1.095 59.046 58.000 -0.081 0.000 1.323 579 F CB -0.182 38.786 39.000 -0.053 0.000 1.028 579 F HN 0.078 nan 8.300 nan 0.000 0.492 580 A N -0.408 122.280 122.820 -0.219 0.000 1.933 580 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 580 A C 2.180 179.529 177.584 -0.391 0.000 1.175 580 A CA 2.276 54.123 52.037 -0.318 0.000 0.628 580 A CB -1.426 17.515 19.000 -0.098 0.000 0.814 580 A HN 0.436 nan 8.150 nan 0.000 0.444 581 T N 0.386 114.729 114.554 -0.352 0.000 2.746 581 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 581 T C 2.218 176.607 174.700 -0.517 0.000 1.039 581 T CA 1.473 63.299 62.100 -0.456 0.000 1.142 581 T CB -0.476 67.954 68.868 -0.730 0.000 0.866 581 T HN 0.599 nan 8.240 nan 0.000 0.444 582 A N 1.456 123.950 122.820 -0.544 0.000 1.908 582 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 582 A C 2.333 179.742 177.584 -0.291 0.000 1.181 582 A CA 1.228 53.172 52.037 -0.154 0.000 0.627 582 A CB -0.901 18.104 19.000 0.007 0.000 0.818 582 A HN 0.471 nan 8.150 nan 0.000 0.445 583 L N -0.985 119.884 121.223 -0.590 0.000 2.056 583 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 583 L C 2.683 179.155 176.870 -0.662 0.000 1.078 583 L CA 1.755 56.213 54.840 -0.636 0.000 0.749 583 L CB -0.436 41.122 42.059 -0.836 0.000 0.901 583 L HN 0.516 nan 8.230 nan 0.000 0.433 584 E N 0.587 120.328 120.200 -0.765 0.000 2.107 584 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 584 E C 2.075 178.539 176.600 -0.228 0.000 0.982 584 E CA 1.324 57.428 56.400 -0.493 0.000 0.809 584 E CB -0.309 29.068 29.700 -0.539 0.000 0.756 584 E HN 0.294 nan 8.360 nan 0.000 0.459 585 G N 0.451 109.151 108.800 -0.167 0.000 2.421 585 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 585 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 585 G C 1.730 176.609 174.900 -0.035 0.000 1.171 585 G CA 1.129 46.212 45.100 -0.028 0.000 0.775 585 G HN 0.449 nan 8.290 nan 0.000 0.543 586 A N 0.357 123.138 122.820 -0.065 0.000 1.933 586 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 586 A C 2.343 179.900 177.584 -0.045 0.000 1.175 586 A CA 1.692 53.689 52.037 -0.067 0.000 0.628 586 A CB -0.425 18.522 19.000 -0.089 0.000 0.814 586 A HN 0.447 nan 8.150 nan 0.000 0.444 587 L N -0.477 120.735 121.223 -0.018 0.000 2.046 587 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 587 L C 2.116 179.001 176.870 0.025 0.000 1.077 587 L CA 2.041 56.906 54.840 0.042 0.000 0.747 587 L CB -0.495 41.657 42.059 0.156 0.000 0.896 587 L HN 0.151 nan 8.230 nan 0.000 0.432 588 K N -0.149 120.253 120.400 0.003 0.000 2.025 588 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 588 K C 2.203 178.811 176.600 0.013 0.000 1.049 588 K CA 1.793 58.083 56.287 0.005 0.000 0.933 588 K CB -0.488 32.005 32.500 -0.011 0.000 0.714 588 K HN 0.409 nan 8.250 nan 0.000 0.438 589 I N 1.309 121.882 120.570 0.005 0.000 2.163 589 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 589 I C 2.327 178.464 176.117 0.034 0.000 1.085 589 I CA 1.485 62.790 61.300 0.008 0.000 1.347 589 I CB -0.224 37.772 38.000 -0.006 0.000 1.044 589 I HN 0.167 nan 8.210 nan 0.000 0.408 590 K N 0.358 120.775 120.400 0.029 0.000 2.032 590 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 590 K C 2.119 178.803 176.600 0.141 0.000 1.048 590 K CA 1.729 58.057 56.287 0.068 0.000 0.927 590 K CB -0.224 32.294 32.500 0.029 0.000 0.712 590 K HN 0.317 nan 8.250 nan 0.000 0.441 591 E N 0.044 120.310 120.200 0.109 0.000 2.072 591 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 591 E C 1.766 178.487 176.600 0.203 0.000 0.985 591 E CA 0.908 57.391 56.400 0.138 0.000 0.801 591 E CB 0.307 30.053 29.700 0.076 0.000 0.750 591 E HN 0.132 nan 8.360 nan 0.000 0.452 592 I N -0.518 120.100 120.570 0.080 0.000 2.900 592 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 592 I C 2.017 177.983 176.117 -0.252 0.000 1.102 592 I CA 0.726 61.985 61.300 -0.069 0.000 1.457 592 I CB -0.919 37.050 38.000 -0.053 0.000 1.285 592 I HN -0.074 nan 8.210 nan 0.000 0.459 593 S N 0.224 115.853 115.700 -0.118 0.000 2.561 593 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 593 S C 0.048 174.617 174.600 -0.052 0.000 0.977 593 S CA -0.196 57.920 58.200 -0.140 0.000 0.926 593 S CB -0.346 62.827 63.200 -0.044 0.000 0.769 593 S HN 0.328 nan 8.310 nan 0.000 0.533 594 Y N 0.185 120.479 120.300 -0.010 0.000 3.108 594 Y HA -0.193 4.357 4.550 -0.000 0.000 0.208 594 Y C 0.033 175.944 175.900 0.018 0.000 1.245 594 Y CA 0.162 58.264 58.100 0.004 0.000 1.171 594 Y CB -2.441 36.020 38.460 0.001 0.000 1.331 594 Y HN 0.427 nan 8.280 nan 0.000 0.534 595 M N 0.201 119.898 119.600 0.162 0.000 2.530 595 M HA 0.403 4.883 4.480 -0.000 0.000 0.307 595 M C 0.125 176.490 176.300 0.109 0.000 1.161 595 M CA -0.791 54.579 55.300 0.118 0.000 0.903 595 M CB 1.643 34.287 32.600 0.074 0.000 1.711 595 M HN 0.355 nan 8.290 nan 0.000 0.451 596 H N 2.113 121.214 119.070 0.052 0.000 2.790 596 H HA 0.348 4.904 4.556 -0.000 0.000 0.358 596 H C -1.648 173.706 175.328 0.043 0.000 1.103 596 H CA 0.807 56.880 56.048 0.043 0.000 1.426 596 H CB 1.056 30.838 29.762 0.033 0.000 1.424 596 H HN 0.709 nan 8.280 nan 0.000 0.599 597 S N 2.556 117.699 115.700 -0.928 0.000 2.547 597 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 597 S C -1.611 172.638 174.600 -0.585 0.000 1.150 597 S CA -0.826 57.047 58.200 -0.546 0.000 0.850 597 S CB 1.793 64.869 63.200 -0.205 0.000 1.118 597 S HN 0.831 nan 8.310 nan 0.000 0.461 598 E N 1.246 121.307 120.200 -0.232 0.000 2.308 598 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 598 E C -0.559 176.043 176.600 0.003 0.000 0.890 598 E CA -0.798 55.562 56.400 -0.066 0.000 0.754 598 E CB 1.664 31.405 29.700 0.069 0.000 1.207 598 E HN 0.771 nan 8.360 nan 0.000 0.426 599 G N 2.040 110.842 108.800 0.004 0.000 2.325 599 G HA2 0.473 4.433 3.960 -0.000 0.000 0.298 599 G HA3 0.473 4.433 3.960 -0.000 0.000 0.298 599 G C -0.729 174.286 174.900 0.191 0.000 1.134 599 G CA -0.288 44.829 45.100 0.028 0.000 0.876 599 G HN 0.272 nan 8.290 nan 0.000 0.452 600 V N 3.793 123.868 119.914 0.270 0.000 2.495 600 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 600 V C 0.035 176.331 176.094 0.336 0.000 1.031 600 V CA -0.968 61.500 62.300 0.280 0.000 0.871 600 V CB 1.714 33.633 31.823 0.160 0.000 0.988 600 V HN 0.685 nan 8.190 nan 0.000 0.432 601 L N 5.056 126.374 121.223 0.158 0.000 2.638 601 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 601 L C 0.958 177.811 176.870 -0.029 0.000 1.147 601 L CA 0.552 55.312 54.840 -0.133 0.000 0.941 601 L CB 0.120 41.897 42.059 -0.471 0.000 1.251 601 L HN 0.846 nan 8.230 nan 0.000 0.479 602 A N 4.388 127.231 122.820 0.038 0.000 2.522 602 A HA 0.461 4.781 4.320 -0.000 0.000 0.256 602 A C 1.385 178.973 177.584 0.007 0.000 1.086 602 A CA 0.373 52.443 52.037 0.056 0.000 0.763 602 A CB -0.586 18.479 19.000 0.109 0.000 1.024 602 A HN 1.657 nan 8.150 nan 0.000 0.502 603 G N 2.033 110.840 108.800 0.011 0.000 2.143 603 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 603 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 603 G C 0.726 175.611 174.900 -0.025 0.000 0.981 603 G CA 0.966 46.066 45.100 -0.000 0.000 0.665 603 G HN 0.897 nan 8.290 nan 0.000 0.528 604 E N -0.648 119.528 120.200 -0.041 0.000 2.046 604 E HA 0.207 4.557 4.350 -0.000 0.000 0.190 604 E C 1.492 178.070 176.600 -0.037 0.000 0.982 604 E CA 0.819 57.182 56.400 -0.062 0.000 0.800 604 E CB -0.072 29.572 29.700 -0.094 0.000 0.756 604 E HN 0.493 nan 8.360 nan 0.000 0.449 618 P HA 0.518 nan 4.420 nan 0.000 0.275 618 P C -0.998 176.313 177.300 0.019 0.000 1.227 618 P CA 0.002 63.114 63.100 0.021 0.000 0.781 618 P CB 1.204 32.915 31.700 0.018 0.000 0.906 619 I N 2.483 123.058 120.570 0.009 0.000 2.533 619 I HA 0.394 4.563 4.170 -0.000 0.000 0.290 619 I C -0.109 175.990 176.117 -0.030 0.000 1.056 619 I CA -0.828 60.473 61.300 0.002 0.000 1.057 619 I CB 2.117 40.125 38.000 0.013 0.000 1.240 619 I HN 0.157 nan 8.210 nan 0.000 0.423 620 I N 5.172 125.704 120.570 -0.063 0.000 2.378 620 I HA 0.622 4.792 4.170 -0.000 0.000 0.291 620 I C -0.091 175.892 176.117 -0.222 0.000 0.992 620 I CA -0.366 60.834 61.300 -0.167 0.000 1.154 620 I CB 1.818 39.684 38.000 -0.222 0.000 1.315 620 I HN 0.606 nan 8.210 nan 0.000 0.448 621 A N 6.549 129.223 122.820 -0.244 0.000 2.331 621 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 621 A C -1.077 176.345 177.584 -0.270 0.000 1.138 621 A CA -0.379 51.563 52.037 -0.158 0.000 0.790 621 A CB 0.534 19.515 19.000 -0.033 0.000 1.206 621 A HN 0.514 nan 8.150 nan 0.000 0.470 622 F N 1.855 121.850 119.950 0.075 0.000 2.404 622 F HA 0.494 5.021 4.527 -0.000 0.000 0.358 622 F C 1.033 176.884 175.800 0.086 0.000 1.120 622 F CA 0.385 58.433 58.000 0.081 0.000 1.144 622 F CB 1.718 40.777 39.000 0.099 0.000 1.133 622 F HN 0.641 nan 8.300 nan 0.000 0.495 623 A N 1.735 124.666 122.820 0.184 0.000 2.594 623 A HA 0.246 4.566 4.320 -0.000 0.000 0.292 623 A C 0.510 178.155 177.584 0.102 0.000 1.026 623 A CA -0.364 51.747 52.037 0.124 0.000 0.983 623 A CB -0.782 18.256 19.000 0.063 0.000 1.233 623 A HN 0.619 nan 8.150 nan 0.000 0.519 624 T N -2.251 112.386 114.554 0.137 0.000 2.856 624 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 624 T C 1.058 175.795 174.700 0.063 0.000 1.062 624 T CA -0.220 61.938 62.100 0.097 0.000 1.083 624 T CB 0.850 69.788 68.868 0.116 0.000 0.984 624 T HN 0.382 nan 8.240 nan 0.000 0.542 625 R N 0.991 121.509 120.500 0.029 0.000 2.152 625 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 625 R C 2.257 178.540 176.300 -0.027 0.000 1.117 625 R CA 1.586 57.682 56.100 -0.007 0.000 0.981 625 R CB -0.332 29.962 30.300 -0.009 0.000 0.870 625 R HN 0.871 nan 8.270 nan 0.000 0.451 626 D N -0.473 119.941 120.400 0.022 0.000 2.218 626 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 626 D C 0.586 176.926 176.300 0.066 0.000 0.976 626 D CA 1.017 55.065 54.000 0.080 0.000 0.853 626 D CB 0.033 40.905 40.800 0.120 0.000 0.939 626 D HN 0.008 nan 8.370 nan 0.000 0.481 627 S N -0.393 115.325 115.700 0.031 0.000 2.941 627 S HA 0.161 4.631 4.470 -0.000 0.000 0.251 627 S C -0.034 174.570 174.600 0.007 0.000 1.029 627 S CA -0.579 57.663 58.200 0.070 0.000 1.062 627 S CB 0.385 63.778 63.200 0.322 0.000 0.977 627 S HN 0.072 nan 8.310 nan 0.000 0.552 628 L N 2.903 124.024 121.223 -0.170 0.000 2.423 628 L HA 0.513 4.853 4.340 -0.000 0.000 0.249 628 L C -0.944 175.838 176.870 -0.147 0.000 1.276 628 L CA -0.252 54.543 54.840 -0.074 0.000 1.199 628 L CB -1.267 40.764 42.059 -0.047 0.000 1.407 628 L HN 0.086 nan 8.230 nan 0.000 0.410 629 F N 3.168 123.144 119.950 0.044 0.000 2.382 629 F HA 0.335 4.862 4.527 -0.000 0.000 0.331 629 F C -0.734 175.077 175.800 0.019 0.000 1.121 629 F CA -1.565 56.450 58.000 0.025 0.000 1.183 629 F CB -0.061 38.948 39.000 0.015 0.000 1.207 629 F HN 0.279 nan 8.300 nan 0.000 0.555 630 P HA -0.227 nan 4.420 nan 0.000 0.216 630 P C 1.120 178.484 177.300 0.107 0.000 1.154 630 P CA 2.043 65.214 63.100 0.117 0.000 0.865 630 P CB 0.095 31.852 31.700 0.096 0.000 0.789 631 K N -0.829 119.644 120.400 0.122 0.000 2.147 631 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 631 K C 1.917 178.567 176.600 0.083 0.000 1.049 631 K CA 1.012 57.339 56.287 0.067 0.000 0.936 631 K CB -0.594 31.910 32.500 0.008 0.000 0.722 631 K HN 0.056 nan 8.250 nan 0.000 0.446 632 V N 1.304 121.303 119.914 0.141 0.000 2.307 632 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 632 V C 2.303 178.450 176.094 0.087 0.000 1.045 632 V CA 1.391 63.772 62.300 0.135 0.000 1.024 632 V CB -0.301 31.640 31.823 0.197 0.000 0.651 632 V HN 0.316 nan 8.190 nan 0.000 0.449 633 M N 0.957 120.604 119.600 0.078 0.000 2.117 633 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 633 M C 2.525 178.844 176.300 0.032 0.000 1.065 633 M CA 2.338 57.665 55.300 0.044 0.000 1.114 633 M CB -1.513 31.109 32.600 0.036 0.000 1.361 633 M HN 0.639 nan 8.290 nan 0.000 0.408 634 S N 0.265 115.988 115.700 0.037 0.000 2.406 634 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 634 S C 2.137 176.752 174.600 0.024 0.000 1.020 634 S CA 0.956 59.172 58.200 0.026 0.000 0.965 634 S CB -0.688 62.526 63.200 0.024 0.000 0.798 634 S HN 0.419 nan 8.310 nan 0.000 0.488 635 A N 2.272 125.111 122.820 0.033 0.000 1.877 635 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 635 A C 2.207 179.807 177.584 0.027 0.000 1.186 635 A CA 1.429 53.486 52.037 0.032 0.000 0.620 635 A CB -0.874 18.153 19.000 0.045 0.000 0.822 635 A HN 0.547 nan 8.150 nan 0.000 0.443 636 I N 0.129 120.714 120.570 0.025 0.000 2.163 636 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 636 I C 2.451 178.568 176.117 -0.000 0.000 1.085 636 I CA 1.564 62.869 61.300 0.009 0.000 1.347 636 I CB -0.482 37.516 38.000 -0.002 0.000 1.044 636 I HN 0.417 nan 8.210 nan 0.000 0.408 637 E N 0.700 120.901 120.200 0.001 0.000 2.118 637 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 637 E C 2.090 178.692 176.600 0.004 0.000 0.992 637 E CA 1.234 57.633 56.400 -0.002 0.000 0.804 637 E CB -0.429 29.272 29.700 0.002 0.000 0.741 637 E HN 0.642 nan 8.360 nan 0.000 0.458 638 Q N 0.539 120.344 119.800 0.009 0.000 2.135 638 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 638 Q C 2.410 178.417 176.000 0.012 0.000 0.981 638 Q CA 1.507 57.316 55.803 0.011 0.000 0.856 638 Q CB -0.034 28.713 28.738 0.015 0.000 0.902 638 Q HN 0.137 nan 8.270 nan 0.000 0.425 639 V N 0.453 120.374 119.914 0.012 0.000 2.379 639 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 639 V C 2.489 178.590 176.094 0.012 0.000 1.044 639 V CA 2.004 64.312 62.300 0.014 0.000 1.036 639 V CB -0.966 30.866 31.823 0.015 0.000 0.664 639 V HN 0.579 nan 8.190 nan 0.000 0.453 640 T N -1.188 113.369 114.554 0.005 0.000 2.995 640 T HA 0.004 4.353 4.350 -0.000 0.000 0.269 640 T C 1.823 176.527 174.700 0.008 0.000 1.091 640 T CA 1.158 63.261 62.100 0.005 0.000 1.128 640 T CB -0.249 68.613 68.868 -0.010 0.000 0.891 640 T HN 0.420 nan 8.240 nan 0.000 0.492 641 A N 1.715 124.540 122.820 0.007 0.000 2.015 641 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 641 A C 2.254 179.844 177.584 0.010 0.000 1.163 641 A CA 1.241 53.283 52.037 0.008 0.000 0.646 641 A CB -0.442 18.562 19.000 0.007 0.000 0.806 641 A HN 0.416 nan 8.150 nan 0.000 0.448 642 R N 0.508 121.015 120.500 0.012 0.000 2.586 642 R HA 0.118 4.458 4.340 -0.000 0.000 0.336 642 R C -0.658 175.651 176.300 0.015 0.000 1.060 642 R CA -0.235 55.873 56.100 0.013 0.000 1.079 642 R CB -1.231 29.077 30.300 0.013 0.000 1.317 642 R HN 0.362 nan 8.270 nan 0.000 0.568 643 D N -0.189 120.221 120.400 0.016 0.000 2.686 643 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 643 D C 0.400 176.714 176.300 0.023 0.000 1.160 643 D CA 1.182 55.194 54.000 0.021 0.000 0.645 643 D CB -0.859 39.953 40.800 0.019 0.000 1.039 643 D HN 0.648 nan 8.370 nan 0.000 0.423 644 G N 0.053 108.867 108.800 0.023 0.000 2.848 644 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.208 644 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.208 644 G C 0.803 175.720 174.900 0.029 0.000 1.152 644 G CA 0.116 45.230 45.100 0.023 0.000 0.789 644 G HN 0.457 nan 8.290 nan 0.000 0.531 645 R N -0.582 119.942 120.500 0.039 0.000 3.205 645 R HA -0.135 4.205 4.340 -0.000 0.000 0.249 645 R C -2.297 174.032 176.300 0.049 0.000 0.937 645 R CA 0.338 56.468 56.100 0.051 0.000 0.641 645 R CB -1.977 28.343 30.300 0.033 0.000 1.114 645 R HN 0.371 nan 8.270 nan 0.000 0.451 646 P HA 0.094 nan 4.420 nan 0.000 0.272 646 P C 0.163 177.489 177.300 0.043 0.000 1.223 646 P CA 0.049 63.168 63.100 0.032 0.000 0.784 646 P CB 0.693 32.403 31.700 0.017 0.000 0.923 647 I N 1.568 122.139 120.570 0.002 0.000 2.315 647 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 647 I C 0.040 176.127 176.117 -0.049 0.000 1.006 647 I CA -0.728 60.564 61.300 -0.013 0.000 1.265 647 I CB 1.345 39.321 38.000 -0.040 0.000 1.387 647 I HN -0.011 nan 8.210 nan 0.000 0.475 648 V N 7.854 127.760 119.914 -0.012 0.000 2.384 648 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 648 V C 0.115 176.182 176.094 -0.045 0.000 1.020 648 V CA -0.528 61.751 62.300 -0.035 0.000 0.850 648 V CB 1.705 33.538 31.823 0.017 0.000 0.987 648 V HN 0.477 nan 8.190 nan 0.000 0.436 649 I N 5.912 126.417 120.570 -0.108 0.000 2.312 649 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 649 I C 0.234 176.372 176.117 0.034 0.000 1.031 649 I CA 0.005 61.279 61.300 -0.044 0.000 1.293 649 I CB 0.665 38.611 38.000 -0.090 0.000 1.403 649 I HN 0.862 nan 8.210 nan 0.000 0.484 650 C N 2.370 121.698 119.300 0.047 0.000 3.323 650 C HA 0.540 5.000 4.460 -0.000 0.000 0.324 650 C C -0.482 174.536 174.990 0.047 0.000 1.428 650 C CA -1.279 57.772 59.018 0.054 0.000 1.368 650 C CB 0.950 28.714 27.740 0.040 0.000 1.731 650 C HN 0.724 nan 8.230 nan 0.000 0.455 651 N N 0.521 119.245 118.700 0.040 0.000 2.530 651 N HA 0.343 5.083 4.740 -0.000 0.000 0.277 651 N C -0.691 174.833 175.510 0.023 0.000 1.168 651 N CA -0.267 52.800 53.050 0.029 0.000 0.979 651 N CB 0.470 38.970 38.487 0.022 0.000 1.141 651 N HN 0.699 nan 8.380 nan 0.000 0.459 652 E N 0.476 120.687 120.200 0.018 0.000 2.652 652 E HA -0.007 4.343 4.350 -0.000 0.000 0.255 652 E C 0.962 177.570 176.600 0.014 0.000 0.952 652 E CA 0.697 57.106 56.400 0.015 0.000 0.947 652 E CB 0.097 29.802 29.700 0.009 0.000 0.912 652 E HN 0.864 nan 8.360 nan 0.000 0.489 653 G N 3.296 112.106 108.800 0.016 0.000 2.176 653 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 653 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 653 G C -0.313 174.597 174.900 0.017 0.000 0.979 653 G CA -0.058 45.051 45.100 0.015 0.000 0.641 653 G HN 0.562 nan 8.290 nan 0.000 0.530 654 D N 1.072 121.484 120.400 0.020 0.000 2.280 654 D HA 0.612 5.252 4.640 -0.000 0.000 0.243 654 D C 0.456 176.770 176.300 0.023 0.000 1.129 654 D CA 0.679 54.689 54.000 0.017 0.000 0.848 654 D CB 1.360 42.169 40.800 0.015 0.000 1.107 654 D HN 0.602 nan 8.370 nan 0.000 0.471 655 A N 3.973 126.804 122.820 0.019 0.000 2.506 655 A HA 0.188 4.508 4.320 -0.000 0.000 0.320 655 A C 1.223 178.799 177.584 -0.013 0.000 1.424 655 A CA -0.426 51.623 52.037 0.020 0.000 1.044 655 A CB -0.225 18.790 19.000 0.024 0.000 1.140 655 A HN 0.510 nan 8.150 nan 0.000 0.538 656 I N 1.957 122.507 120.570 -0.034 0.000 2.500 656 I HA 0.042 4.212 4.170 -0.000 0.000 0.252 656 I C 0.681 176.723 176.117 -0.125 0.000 1.142 656 I CA 1.347 62.610 61.300 -0.061 0.000 1.451 656 I CB -0.719 37.252 38.000 -0.047 0.000 1.093 656 I HN 0.476 nan 8.210 nan 0.000 0.430 657 I N -0.215 120.207 120.570 -0.246 0.000 2.545 657 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 657 I C 0.528 176.491 176.117 -0.256 0.000 1.040 657 I CA -0.504 60.570 61.300 -0.376 0.000 1.068 657 I CB 2.329 39.833 38.000 -0.827 0.000 1.251 657 I HN -0.103 nan 8.210 nan 0.000 0.424 658 S N 3.162 118.797 115.700 -0.109 0.000 2.589 658 S HA 0.036 4.506 4.470 -0.000 0.000 0.265 658 S C 1.109 175.766 174.600 0.094 0.000 1.342 658 S CA -0.020 58.179 58.200 -0.001 0.000 1.005 658 S CB 0.523 63.722 63.200 -0.001 0.000 0.909 658 S HN 0.793 nan 8.310 nan 0.000 0.555 659 N N 0.858 119.619 118.700 0.102 0.000 2.520 659 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 659 N C 0.503 176.061 175.510 0.080 0.000 1.068 659 N CA 1.076 54.192 53.050 0.110 0.000 0.911 659 N CB -0.303 38.221 38.487 0.062 0.000 0.961 659 N HN 0.730 nan 8.380 nan 0.000 0.446 660 D N -1.112 119.325 120.400 0.061 0.000 2.340 660 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 660 D C -0.238 176.091 176.300 0.050 0.000 1.039 660 D CA 0.245 54.270 54.000 0.042 0.000 0.866 660 D CB 0.114 40.929 40.800 0.026 0.000 0.913 660 D HN 0.009 nan 8.370 nan 0.000 0.523 661 K N 0.612 121.062 120.400 0.083 0.000 2.378 661 K HA 0.374 4.694 4.320 -0.000 0.000 0.252 661 K C -0.746 175.965 176.600 0.185 0.000 0.931 661 K CA -1.054 55.292 56.287 0.098 0.000 0.794 661 K CB 2.999 35.534 32.500 0.059 0.000 1.181 661 K HN -0.121 nan 8.250 nan 0.000 0.425 662 V N 5.424 125.407 119.914 0.115 0.000 2.572 662 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 662 V C 0.340 176.531 176.094 0.162 0.000 1.039 662 V CA 0.276 62.627 62.300 0.085 0.000 1.055 662 V CB -0.136 31.706 31.823 0.033 0.000 0.969 662 V HN 0.853 nan 8.190 nan 0.000 0.482 663 H N 1.526 120.592 119.070 -0.006 0.000 3.037 663 H HA 0.457 5.013 4.556 -0.000 0.000 0.336 663 H C -1.248 174.073 175.328 -0.012 0.000 1.323 663 H CA -0.856 55.186 56.048 -0.009 0.000 1.159 663 H CB 1.664 31.421 29.762 -0.009 0.000 1.882 663 H HN 0.409 nan 8.280 nan 0.000 0.535 664 T N 1.863 116.405 114.554 -0.019 0.000 2.824 664 T HA 0.459 4.809 4.350 -0.000 0.000 0.280 664 T C -0.274 174.443 174.700 0.027 0.000 0.995 664 T CA -0.401 61.662 62.100 -0.062 0.000 1.009 664 T CB 1.366 70.217 68.868 -0.028 0.000 0.955 664 T HN 0.586 nan 8.240 nan 0.000 0.452 665 T N 3.450 118.005 114.554 0.002 0.000 2.829 665 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 665 T C -0.547 174.161 174.700 0.013 0.000 0.999 665 T CA -0.643 61.487 62.100 0.051 0.000 0.983 665 T CB 0.682 69.594 68.868 0.074 0.000 0.968 665 T HN 0.341 nan 8.240 nan 0.000 0.446 666 L N 3.161 124.392 121.223 0.012 0.000 2.353 666 L HA 0.412 4.752 4.340 -0.000 0.000 0.270 666 L C 0.160 177.042 176.870 0.019 0.000 1.003 666 L CA -0.610 54.235 54.840 0.008 0.000 0.862 666 L CB 1.300 43.359 42.059 -0.000 0.000 1.221 666 L HN 0.580 nan 8.230 nan 0.000 0.430 667 E N 2.584 122.796 120.200 0.020 0.000 2.283 667 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 667 E C -0.623 175.991 176.600 0.023 0.000 1.027 667 E CA -0.394 56.020 56.400 0.024 0.000 0.843 667 E CB 2.300 32.012 29.700 0.020 0.000 1.062 667 E HN 0.357 nan 8.360 nan 0.000 0.401 668 V N 0.401 120.332 119.914 0.028 0.000 2.914 668 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 668 V C -2.737 173.366 176.094 0.015 0.000 1.084 668 V CA -3.100 59.214 62.300 0.024 0.000 0.963 668 V CB 1.584 33.430 31.823 0.038 0.000 1.025 668 V HN 0.451 nan 8.190 nan 0.000 0.432 669 P HA 0.171 nan 4.420 nan 0.000 0.269 669 P C -0.543 176.755 177.300 -0.003 0.000 1.215 669 P CA 0.117 63.215 63.100 -0.002 0.000 0.780 669 P CB 0.385 32.077 31.700 -0.012 0.000 0.898 670 E N 0.924 121.121 120.200 -0.005 0.000 2.289 670 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 670 E C -0.216 176.371 176.600 -0.021 0.000 1.032 670 E CA -0.129 56.266 56.400 -0.008 0.000 0.854 670 E CB 0.543 30.239 29.700 -0.006 0.000 1.046 670 E HN 0.316 nan 8.360 nan 0.000 0.409 671 T N 1.961 116.496 114.554 -0.031 0.000 2.762 671 T HA 0.325 4.674 4.350 -0.000 0.000 0.272 671 T C -0.531 174.137 174.700 -0.053 0.000 0.982 671 T CA -0.640 61.433 62.100 -0.046 0.000 1.013 671 T CB 1.004 69.836 68.868 -0.061 0.000 1.309 671 T HN 0.232 nan 8.240 nan 0.000 0.572 672 V N 3.506 123.382 119.914 -0.063 0.000 2.694 672 V HA 0.042 4.162 4.120 -0.000 0.000 0.306 672 V C 1.609 177.625 176.094 -0.130 0.000 1.054 672 V CA 0.605 62.860 62.300 -0.074 0.000 1.161 672 V CB 0.600 32.384 31.823 -0.066 0.000 0.916 672 V HN 1.048 nan 8.190 nan 0.000 0.490 673 D N 3.550 123.866 120.400 -0.140 0.000 2.133 673 D HA -0.239 4.401 4.640 -0.000 0.000 0.192 673 D C 1.757 177.642 176.300 -0.692 0.000 1.001 673 D CA 2.197 56.045 54.000 -0.253 0.000 0.844 673 D CB -0.785 39.986 40.800 -0.048 0.000 0.944 673 D HN 0.760 nan 8.370 nan 0.000 0.447 674 C N -0.695 118.176 119.300 -0.714 0.000 2.539 674 C HA 0.355 4.815 4.460 -0.000 0.000 0.271 674 C C 2.305 177.149 174.990 -0.243 0.000 1.412 674 C CA -0.543 57.985 59.018 -0.817 0.000 1.729 674 C CB -1.707 25.824 27.740 -0.348 0.000 1.739 674 C HN 0.313 nan 8.230 nan 0.000 0.570 675 L N -0.056 121.064 121.223 -0.170 0.000 2.616 675 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 675 L C 2.707 179.507 176.870 -0.117 0.000 1.110 675 L CA 0.275 55.062 54.840 -0.088 0.000 0.884 675 L CB -0.609 41.386 42.059 -0.107 0.000 1.115 675 L HN 0.243 nan 8.230 nan 0.000 0.481 676 Q N 1.385 121.121 119.800 -0.106 0.000 2.135 676 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 676 Q C 2.157 178.154 176.000 -0.005 0.000 0.981 676 Q CA 2.002 57.774 55.803 -0.052 0.000 0.856 676 Q CB -0.415 28.304 28.738 -0.032 0.000 0.902 676 Q HN 0.406 nan 8.270 nan 0.000 0.425 677 G N 0.183 109.025 108.800 0.071 0.000 2.450 677 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 677 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 677 G C 1.260 176.178 174.900 0.030 0.000 1.130 677 G CA 0.924 46.123 45.100 0.164 0.000 0.760 677 G HN 0.405 nan 8.290 nan 0.000 0.557 678 L N -0.353 120.673 121.223 -0.329 0.000 2.083 678 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 678 L C 2.766 179.551 176.870 -0.142 0.000 1.083 678 L CA 0.693 55.283 54.840 -0.416 0.000 0.752 678 L CB -0.241 41.478 42.059 -0.565 0.000 0.899 678 L HN 0.218 nan 8.230 nan 0.000 0.433 679 L N -1.255 119.917 121.223 -0.085 0.000 2.202 679 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 679 L C 2.011 178.902 176.870 0.036 0.000 1.083 679 L CA 0.420 55.243 54.840 -0.028 0.000 0.790 679 L CB -0.456 41.589 42.059 -0.024 0.000 0.942 679 L HN 0.222 nan 8.230 nan 0.000 0.452 680 N N -0.037 118.708 118.700 0.075 0.000 2.309 680 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 680 N C 1.695 177.329 175.510 0.207 0.000 1.018 680 N CA 0.733 53.889 53.050 0.177 0.000 0.876 680 N CB -0.181 38.430 38.487 0.208 0.000 0.972 680 N HN 0.060 nan 8.380 nan 0.000 0.434 681 V N 0.644 120.637 119.914 0.133 0.000 2.719 681 V HA -0.019 4.101 4.120 -0.000 0.000 0.252 681 V C 1.755 177.900 176.094 0.085 0.000 1.065 681 V CA 0.737 63.105 62.300 0.113 0.000 1.086 681 V CB -0.219 31.686 31.823 0.137 0.000 0.700 681 V HN 0.190 nan 8.190 nan 0.000 0.467 682 I N 0.868 121.475 120.570 0.063 0.000 2.163 682 I HA -0.135 4.034 4.170 -0.000 0.000 0.243 682 I C -0.157 175.980 176.117 0.033 0.000 1.085 682 I CA 1.609 62.920 61.300 0.018 0.000 1.347 682 I CB -1.587 36.395 38.000 -0.030 0.000 1.044 682 I HN 0.366 nan 8.210 nan 0.000 0.408 683 P HA -0.157 nan 4.420 nan 0.000 0.218 683 P C 1.898 179.250 177.300 0.088 0.000 1.148 683 P CA 1.205 64.348 63.100 0.072 0.000 0.822 683 P CB 0.003 31.743 31.700 0.066 0.000 0.784 684 L N -0.509 120.773 121.223 0.099 0.000 2.056 684 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 684 L C 2.384 179.294 176.870 0.067 0.000 1.078 684 L CA 1.934 56.828 54.840 0.090 0.000 0.749 684 L CB -1.561 40.568 42.059 0.117 0.000 0.901 684 L HN 0.114 nan 8.230 nan 0.000 0.433 685 Q N -0.461 119.368 119.800 0.049 0.000 2.061 685 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 685 Q C 2.355 178.409 176.000 0.090 0.000 0.984 685 Q CA 1.366 57.191 55.803 0.037 0.000 0.846 685 Q CB -0.166 28.574 28.738 0.004 0.000 0.902 685 Q HN 0.449 nan 8.270 nan 0.000 0.421 686 L N 0.121 121.417 121.223 0.122 0.000 2.046 686 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 686 L C 2.335 179.402 176.870 0.329 0.000 1.077 686 L CA 0.940 55.936 54.840 0.260 0.000 0.747 686 L CB -0.364 41.857 42.059 0.270 0.000 0.896 686 L HN 0.268 nan 8.230 nan 0.000 0.432 687 I N -0.323 120.374 120.570 0.213 0.000 2.163 687 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 687 I C 2.848 179.045 176.117 0.132 0.000 1.085 687 I CA 1.693 63.098 61.300 0.175 0.000 1.347 687 I CB -0.367 37.693 38.000 0.100 0.000 1.044 687 I HN 0.369 nan 8.210 nan 0.000 0.408 688 S N 0.416 116.170 115.700 0.091 0.000 2.370 688 S HA -0.298 4.172 4.470 -0.000 0.000 0.226 688 S C 2.151 176.752 174.600 0.002 0.000 1.033 688 S CA 1.285 59.508 58.200 0.039 0.000 1.011 688 S CB -0.951 62.266 63.200 0.027 0.000 0.852 688 S HN 0.533 nan 8.310 nan 0.000 0.457 689 Y N 1.014 121.257 120.300 -0.095 0.000 2.089 689 Y HA -0.044 4.506 4.550 -0.000 0.000 0.282 689 Y C 2.022 177.748 175.900 -0.290 0.000 1.139 689 Y CA 1.389 59.338 58.100 -0.251 0.000 1.123 689 Y CB -0.916 37.349 38.460 -0.325 0.000 0.980 689 Y HN 0.308 nan 8.280 nan 0.000 0.493 690 W N 0.287 121.499 121.300 -0.147 0.000 2.374 690 W HA -0.147 4.513 4.660 -0.000 0.000 0.288 690 W C 2.303 178.716 176.519 -0.176 0.000 1.218 690 W 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