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 2puw_1_B 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 LCNSSXXXQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELXXX XXXXXXXXLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDXXXX XXXVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE VD 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 0.000 176.971 177.300 -0.548 0.000 1.155 349 P CA 0.000 62.847 63.100 -0.422 0.000 0.800 349 P CB 0.000 31.315 31.700 -0.641 0.000 0.726 350 Y N 0.920 121.181 120.300 -0.064 0.000 2.409 350 Y HA 0.383 4.933 4.550 -0.000 0.000 0.343 350 Y C 1.596 177.473 175.900 -0.038 0.000 0.973 350 Y CA -1.143 56.925 58.100 -0.053 0.000 1.064 350 Y CB 1.989 40.412 38.460 -0.061 0.000 1.207 350 Y HN -0.170 nan 8.280 nan 0.000 0.452 351 K N -0.049 120.452 120.400 0.169 0.000 2.486 351 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 351 K C -0.709 175.857 176.600 -0.057 0.000 1.033 351 K CA 0.947 57.278 56.287 0.073 0.000 1.004 351 K CB 0.012 32.595 32.500 0.137 0.000 0.798 351 K HN 0.685 nan 8.250 nan 0.000 0.495 352 H N -1.503 117.564 119.070 -0.004 0.000 2.806 352 H HA 0.259 4.815 4.556 -0.000 0.000 0.367 352 H C -0.497 174.812 175.328 -0.033 0.000 1.136 352 H CA -0.955 55.071 56.048 -0.038 0.000 1.178 352 H CB 1.237 31.105 29.762 0.177 0.000 1.718 352 H HN -0.131 nan 8.280 nan 0.000 0.540 353 F N 0.714 120.739 119.950 0.125 0.000 2.451 353 F HA -0.105 4.422 4.527 0.000 0.000 0.299 353 F C 2.348 178.175 175.800 0.046 0.000 1.101 353 F CA 0.779 58.816 58.000 0.062 0.000 1.436 353 F CB -0.247 38.780 39.000 0.046 0.000 1.074 353 F HN 0.575 nan 8.300 nan 0.000 0.553 354 M N -0.524 119.228 119.600 0.254 0.000 2.156 354 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 354 M C 2.323 178.586 176.300 -0.061 0.000 1.067 354 M CA 1.601 56.973 55.300 0.121 0.000 1.131 354 M CB -0.257 32.447 32.600 0.174 0.000 1.368 354 M HN 0.138 nan 8.290 nan 0.000 0.416 355 Q N 0.392 120.089 119.800 -0.172 0.000 2.079 355 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 355 Q C 1.972 177.850 176.000 -0.203 0.000 0.974 355 Q CA 1.887 57.444 55.803 -0.410 0.000 0.840 355 Q CB -0.038 28.364 28.738 -0.560 0.000 0.898 355 Q HN 0.462 nan 8.270 nan 0.000 0.430 356 K N 1.424 121.686 120.400 -0.229 0.000 2.032 356 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 356 K C 1.548 177.971 176.600 -0.294 0.000 1.048 356 K CA 2.188 58.135 56.287 -0.567 0.000 0.927 356 K CB -0.286 32.142 32.500 -0.119 0.000 0.712 356 K HN 0.405 nan 8.250 nan 0.000 0.441 357 E N -0.064 120.075 120.200 -0.102 0.000 2.489 357 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 357 E C 1.686 178.241 176.600 -0.076 0.000 1.057 357 E CA 0.210 56.576 56.400 -0.056 0.000 0.866 357 E CB -0.116 29.581 29.700 -0.005 0.000 0.916 357 E HN 0.436 nan 8.360 nan 0.000 0.500 358 I N 0.044 120.532 120.570 -0.137 0.000 2.333 358 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 358 I C 1.485 177.426 176.117 -0.293 0.000 1.106 358 I CA 0.902 62.068 61.300 -0.223 0.000 1.411 358 I CB -0.075 37.728 38.000 -0.329 0.000 1.082 358 I HN 0.072 nan 8.210 nan 0.000 0.420 359 F N 0.629 120.440 119.950 -0.231 0.000 2.456 359 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 359 F C 2.405 178.135 175.800 -0.116 0.000 1.104 359 F CA 0.746 58.642 58.000 -0.174 0.000 1.435 359 F CB -0.319 38.507 39.000 -0.290 0.000 1.078 359 F HN 0.054 nan 8.300 nan 0.000 0.546 360 E N 0.452 120.662 120.200 0.016 0.000 2.331 360 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 360 E C 1.888 178.512 176.600 0.041 0.000 1.008 360 E CA 0.880 57.298 56.400 0.030 0.000 0.843 360 E CB -0.063 29.639 29.700 0.004 0.000 0.761 360 E HN 0.548 nan 8.360 nan 0.000 0.507 361 Q N -0.489 119.318 119.800 0.012 0.000 2.181 361 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 361 Q C -0.807 175.215 176.000 0.037 0.000 0.980 361 Q CA 1.447 57.254 55.803 0.008 0.000 0.862 361 Q CB -0.586 28.133 28.738 -0.032 0.000 0.905 361 Q HN 0.384 nan 8.270 nan 0.000 0.429 362 P HA -0.175 nan 4.420 nan 0.000 0.215 362 P C 0.505 177.875 177.300 0.116 0.000 1.157 362 P CA 1.383 64.528 63.100 0.075 0.000 0.874 362 P CB 0.003 31.752 31.700 0.082 0.000 0.790 363 D N -1.077 119.393 120.400 0.117 0.000 2.110 363 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 363 D C 2.194 178.558 176.300 0.106 0.000 0.975 363 D CA 1.787 55.872 54.000 0.143 0.000 0.839 363 D CB -0.923 39.946 40.800 0.114 0.000 0.996 363 D HN 0.170 nan 8.370 nan 0.000 0.464 364 S N 1.443 117.182 115.700 0.065 0.000 2.380 364 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 364 S C 2.216 176.844 174.600 0.046 0.000 1.043 364 S CA 1.780 60.002 58.200 0.038 0.000 1.038 364 S CB -0.523 62.694 63.200 0.028 0.000 0.872 364 S HN 0.252 nan 8.310 nan 0.000 0.456 365 A N 1.428 124.291 122.820 0.073 0.000 1.865 365 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 365 A C 2.053 179.730 177.584 0.154 0.000 1.191 365 A CA 1.721 53.812 52.037 0.090 0.000 0.623 365 A CB -1.217 17.832 19.000 0.081 0.000 0.826 365 A HN 0.655 nan 8.150 nan 0.000 0.444 366 F N 1.545 121.520 119.950 0.043 0.000 2.186 366 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 366 F C 1.955 177.796 175.800 0.069 0.000 1.090 366 F CA 1.507 59.546 58.000 0.065 0.000 1.307 366 F CB -0.482 38.549 39.000 0.052 0.000 1.019 366 F HN 0.207 nan 8.300 nan 0.000 0.489 367 N N 0.163 118.697 118.700 -0.278 0.000 2.137 367 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 367 N C 1.770 177.157 175.510 -0.204 0.000 1.017 367 N CA 2.066 54.925 53.050 -0.318 0.000 0.859 367 N CB -0.798 37.606 38.487 -0.139 0.000 1.002 367 N HN 0.322 nan 8.380 nan 0.000 0.428 368 T N 1.286 115.788 114.554 -0.087 0.000 2.759 368 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 368 T C 2.006 176.681 174.700 -0.041 0.000 1.042 368 T CA 1.157 63.237 62.100 -0.033 0.000 1.140 368 T CB 0.006 68.885 68.868 0.018 0.000 0.864 368 T HN 0.278 nan 8.240 nan 0.000 0.455 369 M N -0.336 119.240 119.600 -0.040 0.000 2.552 369 M HA 0.183 4.663 4.480 -0.000 0.000 0.264 369 M C 1.050 177.319 176.300 -0.051 0.000 1.159 369 M CA -0.034 55.282 55.300 0.027 0.000 1.176 369 M CB 0.055 32.812 32.600 0.261 0.000 1.327 369 M HN -0.038 nan 8.290 nan 0.000 0.481 370 R N 1.366 121.681 120.500 -0.307 0.000 2.466 370 R HA -0.098 4.242 4.340 -0.000 0.000 0.280 370 R C 0.987 177.235 176.300 -0.087 0.000 0.926 370 R CA 1.457 57.380 56.100 -0.294 0.000 1.127 370 R CB -0.085 29.817 30.300 -0.663 0.000 0.871 370 R HN 0.573 nan 8.270 nan 0.000 0.421 371 G N 3.825 112.635 108.800 0.018 0.000 2.779 371 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.230 371 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.230 371 G C 1.109 175.992 174.900 -0.028 0.000 1.243 371 G CA 0.519 45.621 45.100 0.004 0.000 0.769 371 G HN 0.677 nan 8.290 nan 0.000 0.516 372 R N 0.400 120.870 120.500 -0.049 0.000 2.081 372 R HA 0.161 4.501 4.340 -0.000 0.000 0.235 372 R C 1.264 177.503 176.300 -0.102 0.000 1.131 372 R CA 1.190 57.254 56.100 -0.060 0.000 0.960 372 R CB -0.169 30.100 30.300 -0.053 0.000 0.856 372 R HN 0.489 nan 8.270 nan 0.000 0.436 373 I N 1.984 122.452 120.570 -0.170 0.000 2.342 373 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 373 I C -0.482 175.357 176.117 -0.462 0.000 1.010 373 I CA -0.581 60.498 61.300 -0.369 0.000 1.308 373 I CB 1.142 38.774 38.000 -0.613 0.000 1.400 373 I HN 0.002 nan 8.210 nan 0.000 0.488 374 D N 5.949 126.139 120.400 -0.350 0.000 2.349 374 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 374 D C 0.007 176.194 176.300 -0.189 0.000 1.071 374 D CA -0.318 53.561 54.000 -0.202 0.000 0.832 374 D CB 0.770 41.533 40.800 -0.062 0.000 1.086 374 D HN 0.278 nan 8.370 nan 0.000 0.504 375 F N 1.928 121.909 119.950 0.051 0.000 2.797 375 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 375 F C 1.577 177.397 175.800 0.033 0.000 1.130 375 F CA 0.097 58.122 58.000 0.041 0.000 1.387 375 F CB 0.335 39.355 39.000 0.034 0.000 1.107 375 F HN 0.387 nan 8.300 nan 0.000 0.577 376 E N -0.719 119.582 120.200 0.169 0.000 2.447 376 E HA 0.096 4.446 4.350 -0.000 0.000 0.204 376 E C 0.696 177.343 176.600 0.078 0.000 0.977 376 E CA 0.374 56.843 56.400 0.116 0.000 0.950 376 E CB 0.024 29.780 29.700 0.094 0.000 0.975 376 E HN 0.356 nan 8.360 nan 0.000 0.496 377 N N -1.700 117.039 118.700 0.066 0.000 2.067 377 N HA 0.125 4.865 4.740 -0.000 0.000 0.227 377 N C -0.901 174.639 175.510 0.049 0.000 1.348 377 N CA 0.049 53.127 53.050 0.047 0.000 0.879 377 N CB 1.002 39.509 38.487 0.033 0.000 1.109 377 N HN -0.102 nan 8.380 nan 0.000 0.501 378 C N 1.526 120.856 119.300 0.051 0.000 4.024 378 C HA -0.084 4.376 4.460 -0.000 0.000 0.310 378 C C -0.274 174.750 174.990 0.057 0.000 1.182 378 C CA -0.721 58.330 59.018 0.055 0.000 2.238 378 C CB -2.716 25.092 27.740 0.113 0.000 1.361 378 C HN 0.249 nan 8.230 nan 0.000 0.626 379 V N 0.856 120.771 119.914 0.001 0.000 2.407 379 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 379 V C 0.166 176.237 176.094 -0.038 0.000 1.018 379 V CA -0.643 61.662 62.300 0.009 0.000 0.842 379 V CB 1.645 33.470 31.823 0.003 0.000 0.996 379 V HN 0.350 nan 8.190 nan 0.000 0.426 380 V N 3.413 123.319 119.914 -0.013 0.000 2.498 380 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 380 V C 0.488 176.574 176.094 -0.014 0.000 1.048 380 V CA 0.029 62.301 62.300 -0.045 0.000 0.967 380 V CB 1.379 33.181 31.823 -0.035 0.000 0.988 380 V HN 0.979 nan 8.190 nan 0.000 0.473 381 T N 6.246 120.783 114.554 -0.029 0.000 3.038 381 T HA 0.458 4.808 4.350 -0.000 0.000 0.344 381 T C -0.417 174.271 174.700 -0.020 0.000 1.054 381 T CA -0.282 61.808 62.100 -0.016 0.000 1.092 381 T CB 0.294 69.152 68.868 -0.017 0.000 1.031 381 T HN 0.436 nan 8.240 nan 0.000 0.482 382 L N 2.398 123.611 121.223 -0.017 0.000 2.314 382 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 382 L C 1.743 178.599 176.870 -0.022 0.000 1.068 382 L CA -0.772 54.047 54.840 -0.034 0.000 0.894 382 L CB 0.540 42.555 42.059 -0.074 0.000 1.275 382 L HN 0.749 nan 8.230 nan 0.000 0.432 383 G N 2.014 110.806 108.800 -0.013 0.000 2.479 383 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 383 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 383 G C 1.440 176.344 174.900 0.006 0.000 1.115 383 G CA 0.729 45.827 45.100 -0.002 0.000 0.757 383 G HN 0.791 nan 8.290 nan 0.000 0.560 384 G N 0.470 109.267 108.800 -0.004 0.000 2.516 384 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.221 384 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.221 384 G C 1.193 176.105 174.900 0.019 0.000 1.107 384 G CA 1.138 46.237 45.100 -0.002 0.000 0.747 384 G HN 0.597 nan 8.290 nan 0.000 0.567 385 L N -1.883 119.351 121.223 0.020 0.000 3.521 385 L HA 0.397 4.737 4.340 -0.000 0.000 0.323 385 L C 1.669 178.587 176.870 0.080 0.000 1.268 385 L CA -0.335 54.558 54.840 0.089 0.000 1.064 385 L CB 0.165 42.249 42.059 0.042 0.000 1.455 385 L HN -0.184 nan 8.230 nan 0.000 0.622 386 K N 1.840 122.260 120.400 0.033 0.000 2.228 386 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 386 K C 1.795 178.388 176.600 -0.012 0.000 1.045 386 K CA 2.064 58.359 56.287 0.012 0.000 0.931 386 K CB 0.080 32.578 32.500 -0.005 0.000 0.727 386 K HN 0.587 nan 8.250 nan 0.000 0.458 387 S N -2.210 113.471 115.700 -0.031 0.000 2.496 387 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 387 S C 1.281 175.686 174.600 -0.325 0.000 0.996 387 S CA 0.022 58.111 58.200 -0.186 0.000 0.927 387 S CB -0.257 62.809 63.200 -0.223 0.000 0.774 387 S HN 0.468 nan 8.310 nan 0.000 0.524 388 W N 0.359 121.672 121.300 0.022 0.000 2.534 388 W HA 0.522 5.182 4.660 0.000 0.000 0.339 388 W C 1.254 177.801 176.519 0.047 0.000 0.961 388 W CA -0.691 56.671 57.345 0.028 0.000 1.545 388 W CB 0.249 29.726 29.460 0.029 0.000 1.104 388 W HN 0.127 nan 8.180 nan 0.000 0.538 389 L N 0.162 121.528 121.223 0.238 0.000 1.976 389 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 389 L C 2.486 179.452 176.870 0.161 0.000 1.071 389 L CA 1.860 56.823 54.840 0.205 0.000 0.746 389 L CB -1.170 40.982 42.059 0.155 0.000 0.890 389 L HN -0.121 nan 8.230 nan 0.000 0.432 390 S N -0.281 115.484 115.700 0.107 0.000 2.451 390 S HA -0.368 4.102 4.470 -0.000 0.000 0.272 390 S C 1.862 176.528 174.600 0.110 0.000 1.136 390 S CA 2.462 60.709 58.200 0.079 0.000 1.209 390 S CB -1.461 61.763 63.200 0.040 0.000 1.130 390 S HN 0.528 nan 8.310 nan 0.000 0.440 391 T N 2.640 117.299 114.554 0.176 0.000 2.737 391 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 391 T C 1.859 176.651 174.700 0.154 0.000 1.038 391 T CA 1.520 63.743 62.100 0.204 0.000 1.144 391 T CB -0.557 68.548 68.868 0.395 0.000 0.866 391 T HN 0.405 nan 8.240 nan 0.000 0.434 392 I N 0.850 121.524 120.570 0.174 0.000 2.179 392 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 392 I C 2.827 178.999 176.117 0.091 0.000 1.088 392 I CA 1.280 62.659 61.300 0.132 0.000 1.357 392 I CB -0.434 37.680 38.000 0.190 0.000 1.051 392 I HN 0.093 nan 8.210 nan 0.000 0.409 393 R N 0.414 120.967 120.500 0.088 0.000 2.139 393 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 393 R C 1.967 178.292 176.300 0.042 0.000 1.145 393 R CA 1.313 57.445 56.100 0.052 0.000 0.976 393 R CB -0.248 30.079 30.300 0.046 0.000 0.866 393 R HN 0.186 nan 8.270 nan 0.000 0.449 394 R N 0.208 120.739 120.500 0.052 0.000 2.507 394 R HA 0.082 4.422 4.340 -0.000 0.000 0.298 394 R C -0.457 175.868 176.300 0.041 0.000 0.999 394 R CA -0.190 55.935 56.100 0.042 0.000 1.082 394 R CB 0.137 30.464 30.300 0.045 0.000 1.246 394 R HN 0.298 nan 8.270 nan 0.000 0.553 395 C N -1.460 117.865 119.300 0.041 0.000 2.364 395 C HA 0.496 4.956 4.460 -0.000 0.000 0.356 395 C C 1.822 176.827 174.990 0.026 0.000 1.201 395 C CA -1.115 57.925 59.018 0.036 0.000 2.227 395 C CB 1.833 29.594 27.740 0.035 0.000 2.387 395 C HN 0.581 nan 8.230 nan 0.000 0.546 396 R N 1.681 122.197 120.500 0.026 0.000 2.171 396 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 396 R C 0.741 177.051 176.300 0.018 0.000 1.113 396 R CA 2.198 58.312 56.100 0.024 0.000 0.887 396 R CB -0.088 30.233 30.300 0.035 0.000 0.830 396 R HN 0.945 nan 8.270 nan 0.000 0.432 397 R N -0.589 119.921 120.500 0.017 0.000 2.808 397 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 397 R C -0.890 175.394 176.300 -0.026 0.000 0.995 397 R CA -0.786 55.314 56.100 -0.001 0.000 0.917 397 R CB 1.227 31.532 30.300 0.007 0.000 1.217 397 R HN 0.072 nan 8.270 nan 0.000 0.471 398 I N 2.646 123.178 120.570 -0.064 0.000 2.378 398 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 398 I C -0.494 175.515 176.117 -0.181 0.000 0.992 398 I CA -1.038 60.187 61.300 -0.125 0.000 1.154 398 I CB 1.704 39.607 38.000 -0.163 0.000 1.315 398 I HN 0.471 nan 8.210 nan 0.000 0.448 399 I N 6.276 126.719 120.570 -0.212 0.000 2.378 399 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 399 I C -0.321 175.558 176.117 -0.396 0.000 0.992 399 I CA -0.456 60.686 61.300 -0.263 0.000 1.154 399 I CB 1.748 39.605 38.000 -0.237 0.000 1.315 399 I HN 0.474 nan 8.210 nan 0.000 0.448 400 M N 7.188 126.555 119.600 -0.387 0.000 2.088 400 M HA 0.436 4.916 4.480 -0.000 0.000 0.346 400 M C -1.014 175.040 176.300 -0.409 0.000 1.111 400 M CA -0.088 54.959 55.300 -0.422 0.000 1.017 400 M CB 0.860 33.232 32.600 -0.381 0.000 1.568 400 M HN 0.361 nan 8.290 nan 0.000 0.445 401 I N 3.806 124.055 120.570 -0.536 0.000 2.354 401 I HA 0.792 4.962 4.170 -0.000 0.000 0.286 401 I C -0.208 175.791 176.117 -0.196 0.000 1.007 401 I CA 0.015 61.048 61.300 -0.446 0.000 1.167 401 I CB 1.228 38.794 38.000 -0.725 0.000 1.320 401 I HN 0.744 nan 8.210 nan 0.000 0.458 402 A N 4.351 127.147 122.820 -0.039 0.000 2.588 402 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 402 A C -1.439 176.182 177.584 0.063 0.000 1.136 402 A CA -0.531 51.525 52.037 0.030 0.000 0.681 402 A CB 1.441 20.446 19.000 0.009 0.000 1.282 402 A HN 0.617 nan 8.150 nan 0.000 0.421 403 C N -1.040 118.278 119.300 0.030 0.000 3.080 403 C HA 0.860 5.320 4.460 -0.000 0.000 0.307 403 C C 1.460 176.409 174.990 -0.068 0.000 1.311 403 C CA 0.294 59.292 59.018 -0.033 0.000 1.533 403 C CB 0.949 28.669 27.740 -0.033 0.000 1.970 403 C HN 2.406 nan 8.230 nan 0.000 0.467 404 G N 1.775 110.491 108.800 -0.140 0.000 2.660 404 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.338 404 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.338 404 G C 1.103 175.845 174.900 -0.264 0.000 1.336 404 G CA 1.341 46.335 45.100 -0.176 0.000 0.990 404 G HN 0.877 nan 8.290 nan 0.000 0.537 405 T N 0.788 115.269 114.554 -0.123 0.000 2.737 405 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 405 T C 2.805 177.555 174.700 0.084 0.000 1.040 405 T CA 2.410 64.507 62.100 -0.005 0.000 1.142 405 T CB -0.492 68.441 68.868 0.109 0.000 0.861 405 T HN 0.549 nan 8.240 nan 0.000 0.456 406 S N 0.144 115.872 115.700 0.047 0.000 2.400 406 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 406 S C 1.617 176.233 174.600 0.026 0.000 1.025 406 S CA 1.049 59.279 58.200 0.048 0.000 0.993 406 S CB -0.488 62.731 63.200 0.031 0.000 0.808 406 S HN 0.672 nan 8.310 nan 0.000 0.478 407 Y N 1.936 122.141 120.300 -0.159 0.000 2.224 407 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 407 Y C 2.089 177.955 175.900 -0.057 0.000 1.146 407 Y CA 1.703 59.705 58.100 -0.163 0.000 1.182 407 Y CB -0.477 37.840 38.460 -0.239 0.000 0.983 407 Y HN 0.447 nan 8.280 nan 0.000 0.524 408 H N -1.415 117.716 119.070 0.102 0.000 2.428 408 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 408 H C 2.406 177.773 175.328 0.066 0.000 1.062 408 H CA 0.872 56.952 56.048 0.054 0.000 1.350 408 H CB 0.008 29.851 29.762 0.136 0.000 1.403 408 H HN 0.385 nan 8.280 nan 0.000 0.533 409 S N 0.279 116.089 115.700 0.184 0.000 2.399 409 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 409 S C 2.258 176.703 174.600 -0.258 0.000 1.022 409 S CA 1.198 59.312 58.200 -0.143 0.000 0.983 409 S CB -0.751 62.327 63.200 -0.204 0.000 0.803 409 S HN 0.446 nan 8.310 nan 0.000 0.480 410 C N 1.793 120.951 119.300 -0.237 0.000 2.453 410 C HA 0.124 4.584 4.460 -0.000 0.000 0.277 410 C C 2.720 177.506 174.990 -0.340 0.000 1.262 410 C CA 0.224 59.051 59.018 -0.319 0.000 1.718 410 C CB -1.556 25.976 27.740 -0.346 0.000 2.031 410 C HN 0.538 nan 8.230 nan 0.000 0.480 411 L N 1.464 122.480 121.223 -0.344 0.000 1.971 411 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 411 L C 2.938 179.664 176.870 -0.239 0.000 1.072 411 L CA 2.274 56.950 54.840 -0.274 0.000 0.758 411 L CB -1.509 40.402 42.059 -0.246 0.000 0.889 411 L HN 0.351 nan 8.230 nan 0.000 0.433 412 A N -0.249 122.420 122.820 -0.252 0.000 2.084 412 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 412 A C 2.155 179.408 177.584 -0.551 0.000 1.161 412 A CA 2.418 54.246 52.037 -0.349 0.000 0.653 412 A CB -0.712 18.083 19.000 -0.342 0.000 0.802 412 A HN 0.661 nan 8.150 nan 0.000 0.457 413 T N -4.555 109.713 114.554 -0.476 0.000 2.969 413 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 413 T C 1.758 176.353 174.700 -0.175 0.000 1.021 413 T CA 0.403 62.275 62.100 -0.381 0.000 1.003 413 T CB -0.146 68.531 68.868 -0.318 0.000 1.040 413 T HN 0.422 nan 8.240 nan 0.000 0.492 414 R N 2.295 122.670 120.500 -0.209 0.000 2.179 414 R HA -0.264 4.076 4.340 -0.000 0.000 0.238 414 R C 2.580 178.859 176.300 -0.035 0.000 1.119 414 R CA 2.861 58.871 56.100 -0.149 0.000 0.915 414 R CB -1.019 29.180 30.300 -0.168 0.000 0.870 414 R HN 0.591 nan 8.270 nan 0.000 0.432 415 S N 0.345 116.021 115.700 -0.041 0.000 2.457 415 S HA -0.299 4.171 4.470 -0.000 0.000 0.269 415 S C 1.885 176.528 174.600 0.072 0.000 1.139 415 S CA 2.153 60.380 58.200 0.044 0.000 1.176 415 S CB -0.756 62.432 63.200 -0.021 0.000 1.088 415 S HN 0.589 nan 8.310 nan 0.000 0.443 416 I N -0.342 120.219 120.570 -0.014 0.000 2.867 416 I HA 0.283 4.453 4.170 -0.000 0.000 0.265 416 I C 1.929 178.049 176.117 0.005 0.000 1.162 416 I CA 0.043 61.349 61.300 0.010 0.000 1.471 416 I CB -0.417 37.548 38.000 -0.058 0.000 1.123 416 I HN 0.226 nan 8.210 nan 0.000 0.440 417 F N 1.676 121.546 119.950 -0.134 0.000 2.063 417 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 417 F C 2.590 178.325 175.800 -0.107 0.000 1.109 417 F CA 2.602 60.511 58.000 -0.151 0.000 1.212 417 F CB -0.289 38.590 39.000 -0.202 0.000 0.973 417 F HN 0.163 nan 8.300 nan 0.000 0.480 418 E N -0.105 120.189 120.200 0.156 0.000 2.031 418 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 418 E C 2.262 178.890 176.600 0.046 0.000 0.994 418 E CA 1.427 57.877 56.400 0.084 0.000 0.800 418 E CB -0.334 29.401 29.700 0.058 0.000 0.752 418 E HN 0.544 nan 8.360 nan 0.000 0.447 419 E N 0.494 120.725 120.200 0.051 0.000 2.097 419 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 419 E C 2.099 178.708 176.600 0.015 0.000 1.000 419 E CA 1.194 57.619 56.400 0.042 0.000 0.804 419 E CB -0.202 29.541 29.700 0.070 0.000 0.740 419 E HN 0.336 nan 8.360 nan 0.000 0.454 420 L N 0.417 121.629 121.223 -0.018 0.000 2.291 420 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 420 L C 2.295 179.132 176.870 -0.055 0.000 1.120 420 L CA 1.680 56.492 54.840 -0.046 0.000 0.799 420 L CB -0.155 41.832 42.059 -0.120 0.000 0.925 420 L HN 0.439 nan 8.230 nan 0.000 0.446 421 T N -5.821 108.700 114.554 -0.055 0.000 2.958 421 T HA 0.121 4.471 4.350 -0.000 0.000 0.256 421 T C 0.351 175.045 174.700 -0.010 0.000 0.983 421 T CA -0.389 61.682 62.100 -0.047 0.000 0.924 421 T CB 0.295 69.118 68.868 -0.075 0.000 1.136 421 T HN 0.163 nan 8.240 nan 0.000 0.506 422 E N 1.391 121.593 120.200 0.003 0.000 2.596 422 E HA -0.130 4.220 4.350 -0.000 0.000 0.154 422 E C -0.876 175.732 176.600 0.014 0.000 1.849 422 E CA 0.427 56.834 56.400 0.012 0.000 0.629 422 E CB -1.505 28.200 29.700 0.008 0.000 1.066 422 E HN 0.708 nan 8.360 nan 0.000 0.334 423 I N 1.728 122.312 120.570 0.022 0.000 2.692 423 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 423 I C -2.289 173.836 176.117 0.013 0.000 1.200 423 I CA -2.765 58.546 61.300 0.019 0.000 1.036 423 I CB 2.224 40.240 38.000 0.026 0.000 1.258 423 I HN -0.036 nan 8.210 nan 0.000 0.421 424 P HA -0.023 nan 4.420 nan 0.000 0.247 424 P C -0.527 176.753 177.300 -0.033 0.000 1.141 424 P CA 0.319 63.413 63.100 -0.009 0.000 0.858 424 P CB -0.090 31.609 31.700 -0.003 0.000 0.804 425 V N 3.825 123.709 119.914 -0.050 0.000 2.435 425 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 425 V C 0.585 176.606 176.094 -0.122 0.000 1.030 425 V CA -0.259 61.968 62.300 -0.121 0.000 0.881 425 V CB 1.614 33.351 31.823 -0.144 0.000 0.983 425 V HN 0.665 nan 8.190 nan 0.000 0.445 426 S N 3.195 118.802 115.700 -0.155 0.000 2.564 426 S HA 0.800 5.270 4.470 -0.000 0.000 0.274 426 S C -1.225 173.269 174.600 -0.177 0.000 1.124 426 S CA -0.766 57.358 58.200 -0.127 0.000 0.869 426 S CB 2.021 65.183 63.200 -0.063 0.000 1.105 426 S HN 0.411 nan 8.310 nan 0.000 0.472 427 V N 2.630 122.452 119.914 -0.153 0.000 2.350 427 V HA 0.563 4.683 4.120 -0.000 0.000 0.285 427 V C -0.819 175.252 176.094 -0.039 0.000 1.014 427 V CA -0.434 61.751 62.300 -0.193 0.000 0.831 427 V CB 1.169 32.795 31.823 -0.327 0.000 1.000 427 V HN 0.904 nan 8.190 nan 0.000 0.433 428 E N 3.903 124.087 120.200 -0.026 0.000 2.187 428 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 428 E C -0.803 175.880 176.600 0.138 0.000 0.896 428 E CA -0.985 55.464 56.400 0.082 0.000 0.766 428 E CB 3.055 32.750 29.700 -0.009 0.000 1.142 428 E HN 0.538 nan 8.360 nan 0.000 0.408 429 L N 1.977 123.309 121.223 0.182 0.000 2.360 429 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 429 L C 1.099 177.979 176.870 0.016 0.000 1.121 429 L CA 0.300 55.140 54.840 -0.001 0.000 0.845 429 L CB 1.006 42.853 42.059 -0.353 0.000 1.143 429 L HN 0.673 nan 8.230 nan 0.000 0.452 430 A N 3.141 125.965 122.820 0.007 0.000 1.902 430 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 430 A C 2.165 179.793 177.584 0.074 0.000 1.181 430 A CA 1.986 54.055 52.037 0.053 0.000 0.623 430 A CB -1.066 17.965 19.000 0.052 0.000 0.818 430 A HN 1.030 nan 8.150 nan 0.000 0.443 431 S N 0.422 116.128 115.700 0.010 0.000 2.359 431 S HA -0.284 4.186 4.470 -0.000 0.000 0.223 431 S C 1.719 176.318 174.600 -0.003 0.000 1.039 431 S CA 1.818 60.014 58.200 -0.006 0.000 1.042 431 S CB -0.740 62.438 63.200 -0.037 0.000 0.915 431 S HN 0.610 nan 8.310 nan 0.000 0.439 432 D N 0.865 121.263 120.400 -0.002 0.000 2.077 432 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 432 D C 1.718 178.025 176.300 0.011 0.000 0.986 432 D CA 1.209 55.208 54.000 -0.002 0.000 0.829 432 D CB -0.601 40.199 40.800 0.001 0.000 0.983 432 D HN 0.310 nan 8.370 nan 0.000 0.453 433 F N 0.735 120.627 119.950 -0.097 0.000 2.106 433 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 433 F C 1.970 177.638 175.800 -0.220 0.000 1.082 433 F CA 1.535 59.454 58.000 -0.135 0.000 1.244 433 F CB -0.467 38.454 39.000 -0.132 0.000 0.997 433 F HN 0.066 nan 8.300 nan 0.000 0.486 434 L N 0.075 121.191 121.223 -0.179 0.000 1.976 434 L HA -0.278 4.062 4.340 -0.000 0.000 0.209 434 L C 2.379 179.089 176.870 -0.266 0.000 1.071 434 L CA 1.828 56.480 54.840 -0.313 0.000 0.746 434 L CB -0.942 41.050 42.059 -0.112 0.000 0.890 434 L HN 0.136 nan 8.230 nan 0.000 0.432 435 D N -0.120 120.193 120.400 -0.146 0.000 2.133 435 D HA -0.249 4.391 4.640 -0.000 0.000 0.192 435 D C 2.149 178.369 176.300 -0.133 0.000 1.001 435 D CA 1.427 55.363 54.000 -0.107 0.000 0.844 435 D CB -0.475 40.284 40.800 -0.067 0.000 0.944 435 D HN 0.296 nan 8.370 nan 0.000 0.447 436 R N 0.033 120.429 120.500 -0.174 0.000 2.280 436 R HA 0.106 4.446 4.340 -0.000 0.000 0.207 436 R C 0.304 176.460 176.300 -0.241 0.000 1.043 436 R CA -0.021 55.974 56.100 -0.174 0.000 1.006 436 R CB 0.028 30.234 30.300 -0.156 0.000 0.885 436 R HN 0.131 nan 8.270 nan 0.000 0.467 437 R N 1.180 121.452 120.500 -0.379 0.000 3.225 437 R HA -0.121 4.219 4.340 -0.000 0.000 0.245 437 R C -0.664 175.449 176.300 -0.312 0.000 0.928 437 R CA 0.436 56.311 56.100 -0.375 0.000 0.632 437 R CB -1.763 28.495 30.300 -0.071 0.000 1.038 437 R HN 0.116 nan 8.270 nan 0.000 0.461 438 S N 1.388 116.740 115.700 -0.580 0.000 2.593 438 S HA 0.042 4.512 4.470 -0.000 0.000 0.300 438 S C -1.757 172.785 174.600 -0.096 0.000 1.267 438 S CA -0.757 57.256 58.200 -0.313 0.000 1.065 438 S CB 0.402 63.411 63.200 -0.320 0.000 0.807 438 S HN 0.122 nan 8.310 nan 0.000 0.499 439 P HA 0.338 nan 4.420 nan 0.000 0.268 439 P C -0.777 176.545 177.300 0.037 0.000 1.204 439 P CA -0.137 62.964 63.100 0.002 0.000 0.768 439 P CB 0.518 32.292 31.700 0.123 0.000 0.842 440 V N 4.035 123.840 119.914 -0.182 0.000 2.969 440 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 440 V C -0.841 175.054 176.094 -0.331 0.000 1.192 440 V CA -0.285 61.998 62.300 -0.028 0.000 0.962 440 V CB 1.678 33.613 31.823 0.186 0.000 1.045 440 V HN 0.373 nan 8.190 nan 0.000 0.428 441 F N 2.231 122.222 119.950 0.068 0.000 2.876 441 F HA 0.583 5.110 4.527 0.000 0.000 0.358 441 F C 1.178 176.994 175.800 0.026 0.000 1.209 441 F CA -0.776 57.247 58.000 0.039 0.000 1.051 441 F CB 1.284 40.302 39.000 0.029 0.000 1.474 441 F HN 0.406 nan 8.300 nan 0.000 0.521 442 R N 0.424 121.074 120.500 0.250 0.000 2.119 442 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 442 R C 0.901 177.249 176.300 0.081 0.000 1.088 442 R CA 1.996 58.169 56.100 0.122 0.000 0.984 442 R CB -0.351 30.015 30.300 0.111 0.000 0.884 442 R HN 0.720 nan 8.270 nan 0.000 0.447 443 D N 0.364 120.825 120.400 0.100 0.000 2.178 443 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 443 D C -0.107 176.223 176.300 0.049 0.000 0.974 443 D CA 0.857 54.895 54.000 0.063 0.000 0.841 443 D CB -0.111 40.720 40.800 0.052 0.000 0.953 443 D HN 0.190 nan 8.370 nan 0.000 0.478 444 D N 0.638 121.081 120.400 0.071 0.000 2.443 444 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 444 D C -0.086 176.211 176.300 -0.005 0.000 1.136 444 D CA 0.638 54.665 54.000 0.045 0.000 0.879 444 D CB 0.823 41.672 40.800 0.082 0.000 1.195 444 D HN -0.080 nan 8.370 nan 0.000 0.443 445 T N 1.594 116.132 114.554 -0.027 0.000 2.807 445 T HA 0.391 4.741 4.350 -0.000 0.000 0.279 445 T C -0.482 174.169 174.700 -0.081 0.000 0.993 445 T CA -0.500 61.568 62.100 -0.053 0.000 0.970 445 T CB 0.789 69.641 68.868 -0.028 0.000 0.950 445 T HN 0.347 nan 8.240 nan 0.000 0.441 446 C N 3.834 123.089 119.300 -0.075 0.000 2.293 446 C HA 0.590 5.050 4.460 -0.000 0.000 0.323 446 C C 0.240 175.072 174.990 -0.264 0.000 1.240 446 C CA -0.970 57.916 59.018 -0.219 0.000 1.497 446 C CB -0.245 27.413 27.740 -0.137 0.000 2.171 446 C HN 0.689 nan 8.230 nan 0.000 0.465 447 V N 4.168 123.853 119.914 -0.382 0.000 2.370 447 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 447 V C -0.472 175.363 176.094 -0.431 0.000 1.029 447 V CA -0.158 62.013 62.300 -0.215 0.000 0.870 447 V CB 0.513 32.304 31.823 -0.053 0.000 0.984 447 V HN 0.668 nan 8.190 nan 0.000 0.451 448 F N 3.809 123.715 119.950 -0.074 0.000 2.361 448 F HA 0.475 5.002 4.527 -0.000 0.000 0.364 448 F C 0.209 175.970 175.800 -0.065 0.000 1.117 448 F CA -0.820 57.129 58.000 -0.084 0.000 1.071 448 F CB 1.493 40.445 39.000 -0.080 0.000 1.188 448 F HN 0.182 nan 8.300 nan 0.000 0.464 449 V N 3.044 122.990 119.914 0.053 0.000 2.353 449 V HA 0.367 4.487 4.120 -0.000 0.000 0.264 449 V C 0.056 176.177 176.094 0.043 0.000 1.049 449 V CA -0.091 62.226 62.300 0.030 0.000 0.896 449 V CB 0.843 32.654 31.823 -0.020 0.000 1.025 449 V HN 0.782 nan 8.190 nan 0.000 0.475 450 S N 2.560 118.284 115.700 0.041 0.000 2.542 450 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 450 S C 0.415 175.031 174.600 0.026 0.000 1.089 450 S CA -0.417 57.803 58.200 0.033 0.000 0.961 450 S CB 2.133 65.349 63.200 0.027 0.000 1.062 450 S HN 0.767 nan 8.310 nan 0.000 0.483 451 Q N 2.107 121.925 119.800 0.030 0.000 1.990 451 Q HA -0.031 4.309 4.340 -0.000 0.000 0.195 451 Q C 2.142 178.158 176.000 0.026 0.000 0.977 451 Q CA 2.325 58.148 55.803 0.032 0.000 0.828 451 Q CB -0.985 27.775 28.738 0.037 0.000 0.896 451 Q HN 0.814 nan 8.270 nan 0.000 0.447 452 S N -0.712 115.000 115.700 0.019 0.000 2.353 452 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 452 S C 1.575 176.181 174.600 0.010 0.000 1.035 452 S CA 1.954 60.162 58.200 0.013 0.000 1.025 452 S CB -0.872 62.333 63.200 0.008 0.000 0.902 452 S HN 0.802 nan 8.310 nan 0.000 0.440 453 G N 0.409 109.211 108.800 0.004 0.000 2.143 453 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.249 453 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.249 453 G C 0.492 175.378 174.900 -0.022 0.000 0.981 453 G CA 0.453 45.546 45.100 -0.012 0.000 0.665 453 G HN 0.539 nan 8.290 nan 0.000 0.528 454 E N -0.067 120.125 120.200 -0.013 0.000 2.572 454 E HA 0.085 4.435 4.350 -0.000 0.000 0.220 454 E C 0.813 177.404 176.600 -0.014 0.000 0.945 454 E CA 0.557 56.947 56.400 -0.017 0.000 1.070 454 E CB 0.291 29.984 29.700 -0.010 0.000 1.090 454 E HN 0.469 nan 8.360 nan 0.000 0.506 455 T N 1.795 116.345 114.554 -0.007 0.000 2.849 455 T HA 0.041 4.391 4.350 -0.000 0.000 0.289 455 T C 1.422 176.119 174.700 -0.004 0.000 1.010 455 T CA 0.545 62.644 62.100 -0.002 0.000 1.161 455 T CB 1.209 70.081 68.868 0.006 0.000 0.989 455 T HN 0.118 nan 8.240 nan 0.000 0.523 456 A N 3.558 126.377 122.820 -0.003 0.000 1.858 456 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 456 A C 1.940 179.527 177.584 0.006 0.000 1.190 456 A CA 1.702 53.738 52.037 -0.002 0.000 0.617 456 A CB -0.544 18.456 19.000 -0.001 0.000 0.827 456 A HN 0.804 nan 8.150 nan 0.000 0.443 457 D N -0.735 119.673 120.400 0.012 0.000 2.269 457 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 457 D C 2.089 178.420 176.300 0.051 0.000 0.963 457 D CA 1.046 55.061 54.000 0.026 0.000 0.864 457 D CB -0.160 40.649 40.800 0.015 0.000 0.936 457 D HN 0.333 nan 8.370 nan 0.000 0.505 458 S N 0.194 115.922 115.700 0.047 0.000 2.349 458 S HA -0.103 4.367 4.470 -0.000 0.000 0.216 458 S C 1.913 176.525 174.600 0.019 0.000 1.033 458 S CA 0.493 58.742 58.200 0.082 0.000 1.021 458 S CB -0.158 63.086 63.200 0.073 0.000 0.968 458 S HN 0.136 nan 8.310 nan 0.000 0.426 459 I N 2.105 122.651 120.570 -0.041 0.000 2.143 459 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 459 I C 2.245 178.337 176.117 -0.041 0.000 1.068 459 I CA 1.500 62.748 61.300 -0.086 0.000 1.326 459 I CB -1.730 36.233 38.000 -0.061 0.000 1.028 459 I HN 0.303 nan 8.210 nan 0.000 0.412 460 L N 0.465 121.696 121.223 0.014 0.000 1.971 460 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 460 L C 2.854 179.798 176.870 0.124 0.000 1.072 460 L CA 1.829 56.704 54.840 0.058 0.000 0.758 460 L CB -0.833 41.261 42.059 0.058 0.000 0.889 460 L HN 0.250 nan 8.230 nan 0.000 0.433 461 A N -0.111 122.804 122.820 0.157 0.000 1.892 461 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 461 A C 2.219 179.988 177.584 0.308 0.000 1.188 461 A CA 2.038 54.248 52.037 0.287 0.000 0.631 461 A CB -0.865 18.310 19.000 0.292 0.000 0.822 461 A HN 0.359 nan 8.150 nan 0.000 0.447 462 L N -0.145 121.101 121.223 0.038 0.000 2.013 462 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 462 L C 2.511 179.350 176.870 -0.053 0.000 1.073 462 L CA 2.570 57.213 54.840 -0.328 0.000 0.753 462 L CB -0.792 40.846 42.059 -0.701 0.000 0.890 462 L HN 0.546 nan 8.230 nan 0.000 0.432 463 Q N -1.945 117.855 119.800 0.001 0.000 1.993 463 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 463 Q C 2.182 178.247 176.000 0.107 0.000 0.984 463 Q CA 2.121 57.941 55.803 0.029 0.000 0.837 463 Q CB -0.599 28.156 28.738 0.029 0.000 0.902 463 Q HN 0.613 nan 8.270 nan 0.000 0.423 464 Y N 1.010 121.338 120.300 0.047 0.000 2.030 464 Y HA -0.429 4.121 4.550 0.000 0.000 0.272 464 Y C 2.473 178.427 175.900 0.090 0.000 1.185 464 Y CA 1.765 59.908 58.100 0.073 0.000 1.120 464 Y CB -0.797 37.743 38.460 0.135 0.000 0.955 464 Y HN 0.203 nan 8.280 nan 0.000 0.495 465 C N 0.148 119.737 119.300 0.482 0.000 2.376 465 C HA -0.265 4.195 4.460 -0.000 0.000 0.275 465 C C 2.855 177.929 174.990 0.139 0.000 1.200 465 C CA 1.546 60.769 59.018 0.342 0.000 1.756 465 C CB -1.583 26.398 27.740 0.400 0.000 2.050 465 C HN 0.662 nan 8.230 nan 0.000 0.460 466 L N 0.909 122.188 121.223 0.094 0.000 1.970 466 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 466 L C 2.824 179.691 176.870 -0.005 0.000 1.071 466 L CA 2.250 57.108 54.840 0.031 0.000 0.751 466 L CB -0.909 41.131 42.059 -0.031 0.000 0.889 466 L HN 0.531 nan 8.230 nan 0.000 0.432 467 E N 0.233 120.409 120.200 -0.040 0.000 2.401 467 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 467 E C 1.768 178.294 176.600 -0.123 0.000 1.023 467 E CA 0.950 57.303 56.400 -0.077 0.000 0.859 467 E CB -0.175 29.470 29.700 -0.092 0.000 0.780 467 E HN 0.448 nan 8.360 nan 0.000 0.523 468 R N -0.476 119.938 120.500 -0.144 0.000 2.427 468 R HA 0.129 4.469 4.340 -0.000 0.000 0.262 468 R C 0.887 177.128 176.300 -0.099 0.000 0.943 468 R CA 0.522 56.507 56.100 -0.191 0.000 1.081 468 R CB 0.567 30.668 30.300 -0.332 0.000 1.166 468 R HN 0.401 nan 8.270 nan 0.000 0.534 469 G N -0.180 108.606 108.800 -0.023 0.000 2.234 469 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.235 469 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.235 469 G C 0.316 175.245 174.900 0.048 0.000 0.997 469 G CA -0.049 45.067 45.100 0.026 0.000 0.623 469 G HN 0.496 nan 8.290 nan 0.000 0.514 470 A N 0.222 123.071 122.820 0.048 0.000 2.448 470 A HA 0.647 4.967 4.320 -0.000 0.000 0.239 470 A C 0.578 178.170 177.584 0.013 0.000 1.080 470 A CA 0.617 52.679 52.037 0.042 0.000 0.779 470 A CB 0.467 19.512 19.000 0.075 0.000 1.026 470 A HN 1.618 nan 8.150 nan 0.000 0.499 471 L N 1.241 122.386 121.223 -0.131 0.000 2.350 471 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 471 L C 0.416 177.232 176.870 -0.090 0.000 1.099 471 L CA -0.063 54.541 54.840 -0.393 0.000 0.808 471 L CB 1.339 43.009 42.059 -0.647 0.000 1.149 471 L HN 0.873 nan 8.230 nan 0.000 0.442 472 T N 1.891 116.504 114.554 0.099 0.000 2.863 472 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 472 T C -0.775 174.008 174.700 0.138 0.000 1.009 472 T CA -0.710 61.532 62.100 0.237 0.000 0.989 472 T CB 1.760 70.769 68.868 0.234 0.000 1.004 472 T HN 0.378 nan 8.240 nan 0.000 0.455 473 V N 2.047 122.094 119.914 0.221 0.000 2.569 473 V HA 0.728 4.848 4.120 -0.000 0.000 0.301 473 V C 0.637 176.847 176.094 0.194 0.000 1.044 473 V CA -0.768 61.609 62.300 0.130 0.000 0.874 473 V CB 1.861 33.750 31.823 0.110 0.000 1.002 473 V HN 1.297 nan 8.190 nan 0.000 0.424 474 G N 4.870 113.704 108.800 0.056 0.000 2.356 474 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 474 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 474 G C -0.545 174.333 174.900 -0.037 0.000 1.145 474 G CA -0.370 44.742 45.100 0.021 0.000 0.850 474 G HN 0.523 nan 8.290 nan 0.000 0.487 475 I N 3.305 123.873 120.570 -0.004 0.000 2.555 475 I HA 0.222 4.392 4.170 -0.000 0.000 0.275 475 I C -0.526 175.574 176.117 -0.028 0.000 1.082 475 I CA -0.420 60.861 61.300 -0.032 0.000 1.167 475 I CB 0.962 38.971 38.000 0.014 0.000 1.312 475 I HN 0.015 nan 8.210 nan 0.000 0.493 476 V N 5.168 125.037 119.914 -0.075 0.000 2.495 476 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 476 V C 1.084 177.197 176.094 0.032 0.000 1.031 476 V CA -0.429 61.849 62.300 -0.038 0.000 0.871 476 V CB 2.276 34.047 31.823 -0.087 0.000 0.988 476 V HN 0.595 nan 8.190 nan 0.000 0.432 477 N N 2.746 121.477 118.700 0.052 0.000 2.106 477 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 477 N C 1.037 176.612 175.510 0.109 0.000 1.029 477 N CA 1.119 54.212 53.050 0.073 0.000 0.848 477 N CB 0.141 38.655 38.487 0.044 0.000 1.007 477 N HN 0.607 nan 8.380 nan 0.000 0.423 478 S N -0.121 115.635 115.700 0.093 0.000 2.576 478 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 478 S C -0.351 174.336 174.600 0.145 0.000 1.339 478 S CA -0.650 57.599 58.200 0.081 0.000 1.039 478 S CB 0.844 64.071 63.200 0.045 0.000 0.902 478 S HN 0.202 nan 8.310 nan 0.000 0.516 479 V N 1.374 121.317 119.914 0.050 0.000 2.406 479 V HA 0.714 4.834 4.120 -0.000 0.000 0.272 479 V C 1.068 177.190 176.094 0.047 0.000 1.043 479 V CA -0.232 62.070 62.300 0.004 0.000 0.915 479 V CB -0.015 31.739 31.823 -0.114 0.000 0.988 479 V HN 1.183 nan 8.190 nan 0.000 0.466 480 G N 3.535 112.401 108.800 0.109 0.000 2.249 480 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 480 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 480 G C 0.292 175.212 174.900 0.034 0.000 1.036 480 G CA 0.374 45.510 45.100 0.060 0.000 0.824 480 G HN 1.553 nan 8.290 nan 0.000 0.504 481 S N -0.861 114.865 115.700 0.043 0.000 2.617 481 S HA 0.617 5.087 4.470 -0.000 0.000 0.259 481 S C 1.676 176.269 174.600 -0.012 0.000 1.301 481 S CA 0.415 58.622 58.200 0.011 0.000 0.984 481 S CB 1.339 64.546 63.200 0.010 0.000 0.954 481 S HN 0.539 nan 8.310 nan 0.000 0.572 482 S N 0.444 116.127 115.700 -0.028 0.000 2.354 482 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 482 S C 1.885 176.441 174.600 -0.074 0.000 1.035 482 S CA 1.606 59.777 58.200 -0.048 0.000 1.037 482 S CB -0.738 62.431 63.200 -0.052 0.000 0.956 482 S HN 0.676 nan 8.310 nan 0.000 0.428 483 M N 1.596 121.141 119.600 -0.092 0.000 2.308 483 M HA -0.260 4.220 4.480 -0.000 0.000 0.257 483 M C 2.196 178.424 176.300 -0.120 0.000 1.070 483 M CA 1.966 57.184 55.300 -0.138 0.000 1.080 483 M CB -0.595 31.931 32.600 -0.124 0.000 1.274 483 M HN 0.233 nan 8.290 nan 0.000 0.434 484 S N -0.000 115.647 115.700 -0.088 0.000 2.406 484 S HA -0.297 4.173 4.470 -0.000 0.000 0.242 484 S C 1.611 176.176 174.600 -0.057 0.000 1.079 484 S CA 2.130 60.285 58.200 -0.075 0.000 1.133 484 S CB -0.618 62.587 63.200 0.009 0.000 1.005 484 S HN 0.498 nan 8.310 nan 0.000 0.443 485 R N 0.508 120.978 120.500 -0.049 0.000 2.070 485 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 485 R C 2.510 178.765 176.300 -0.074 0.000 1.138 485 R CA 1.620 57.693 56.100 -0.046 0.000 0.936 485 R CB -0.414 29.862 30.300 -0.040 0.000 0.839 485 R HN 0.488 nan 8.270 nan 0.000 0.429 486 Q N 0.445 120.181 119.800 -0.106 0.000 2.435 486 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 486 Q C 0.350 176.242 176.000 -0.181 0.000 0.956 486 Q CA 0.898 56.617 55.803 -0.140 0.000 0.917 486 Q CB 0.303 28.949 28.738 -0.154 0.000 0.997 486 Q HN 0.382 nan 8.270 nan 0.000 0.497 487 T N -2.855 111.604 114.554 -0.157 0.000 2.913 487 T HA 0.070 4.420 4.350 -0.000 0.000 0.297 487 T C 0.427 175.062 174.700 -0.108 0.000 1.029 487 T CA -0.435 61.582 62.100 -0.138 0.000 1.104 487 T CB 0.975 69.788 68.868 -0.092 0.000 0.964 487 T HN 0.165 nan 8.240 nan 0.000 0.532 488 H N 0.667 119.681 119.070 -0.093 0.000 2.387 488 H HA 0.095 4.651 4.556 0.000 0.000 0.299 488 H C 1.327 176.683 175.328 0.047 0.000 1.099 488 H CA 1.902 57.905 56.048 -0.076 0.000 1.315 488 H CB -0.109 29.405 29.762 -0.413 0.000 1.380 488 H HN 0.989 nan 8.280 nan 0.000 0.513 489 C N -3.953 115.411 119.300 0.106 0.000 3.253 489 C HA 0.811 5.271 4.460 -0.000 0.000 0.361 489 C C -0.083 174.905 174.990 -0.003 0.000 1.498 489 C CA -0.351 58.728 59.018 0.101 0.000 1.163 489 C CB 1.243 29.122 27.740 0.233 0.000 1.687 489 C HN 0.613 nan 8.230 nan 0.000 0.430 490 G N -0.497 108.273 108.800 -0.050 0.000 2.368 490 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 490 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 490 G C -1.531 173.256 174.900 -0.189 0.000 1.590 490 G CA -0.034 44.988 45.100 -0.130 0.000 0.938 490 G HN 1.586 nan 8.290 nan 0.000 0.675 491 V N 0.672 120.455 119.914 -0.218 0.000 2.924 491 V HA 0.322 4.442 4.120 -0.000 0.000 0.305 491 V C 0.354 176.328 176.094 -0.201 0.000 1.073 491 V CA -0.109 62.084 62.300 -0.179 0.000 1.098 491 V CB 1.259 32.971 31.823 -0.185 0.000 1.000 491 V HN 0.718 nan 8.190 nan 0.000 0.484 492 H N 3.599 122.638 119.070 -0.050 0.000 2.597 492 H HA 0.311 4.867 4.556 -0.000 0.000 0.303 492 H C 1.216 176.522 175.328 -0.036 0.000 1.057 492 H CA -0.354 55.672 56.048 -0.037 0.000 1.261 492 H CB 0.972 30.713 29.762 -0.034 0.000 1.397 492 H HN 0.675 nan 8.280 nan 0.000 0.461 493 I N 1.173 121.792 120.570 0.082 0.000 2.700 493 I HA -0.128 4.042 4.170 -0.000 0.000 0.261 493 I C 0.443 176.580 176.117 0.033 0.000 1.219 493 I CA 1.162 62.487 61.300 0.042 0.000 1.463 493 I CB -0.211 37.806 38.000 0.029 0.000 1.092 493 I HN 0.815 nan 8.210 nan 0.000 0.452 494 N N -0.007 118.720 118.700 0.044 0.000 2.758 494 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 494 N C 0.750 176.249 175.510 -0.018 0.000 1.076 494 N CA 0.432 53.481 53.050 -0.002 0.000 0.696 494 N CB -0.626 37.850 38.487 -0.019 0.000 0.979 494 N HN 0.695 nan 8.380 nan 0.000 0.550 495 A N 0.057 122.876 122.820 -0.002 0.000 1.843 495 A HA 0.612 4.932 4.320 -0.000 0.000 0.213 495 A C 1.156 178.734 177.584 -0.010 0.000 1.239 495 A CA 1.519 53.555 52.037 -0.002 0.000 0.606 495 A CB -0.126 18.882 19.000 0.013 0.000 0.903 495 A HN 1.205 nan 8.150 nan 0.000 0.455 496 G N -1.452 107.341 108.800 -0.011 0.000 2.301 496 G HA2 0.364 4.324 3.960 -0.000 0.000 0.290 496 G HA3 0.364 4.324 3.960 -0.000 0.000 0.290 496 G C -3.439 171.449 174.900 -0.020 0.000 1.669 496 G CA -0.464 44.626 45.100 -0.017 0.000 0.945 496 G HN 0.198 nan 8.290 nan 0.000 0.710 497 P HA 0.109 nan 4.420 nan 0.000 0.257 497 P C 0.058 177.332 177.300 -0.043 0.000 1.189 497 P CA 0.564 63.640 63.100 -0.040 0.000 0.780 497 P CB 0.760 32.424 31.700 -0.059 0.000 0.772 498 E N 3.532 123.717 120.200 -0.025 0.000 2.316 498 E HA 0.211 4.561 4.350 -0.000 0.000 0.275 498 E C 0.575 177.157 176.600 -0.031 0.000 1.029 498 E CA -0.378 56.012 56.400 -0.017 0.000 0.871 498 E CB 0.172 29.876 29.700 0.007 0.000 1.022 498 E HN 0.491 nan 8.360 nan 0.000 0.418 499 I N 1.325 121.874 120.570 -0.035 0.000 4.541 499 I HA 0.434 4.604 4.170 -0.000 0.000 0.337 499 I C 0.652 176.785 176.117 0.026 0.000 1.338 499 I CA -0.771 60.491 61.300 -0.064 0.000 1.244 499 I CB 0.863 38.724 38.000 -0.231 0.000 1.417 499 I HN 0.399 nan 8.210 nan 0.000 0.501 500 G N 0.953 109.797 108.800 0.073 0.000 2.367 500 G HA2 0.460 4.420 3.960 -0.000 0.000 0.314 500 G HA3 0.460 4.420 3.960 -0.000 0.000 0.314 500 G C 0.787 175.739 174.900 0.086 0.000 1.130 500 G CA -0.344 44.831 45.100 0.124 0.000 0.864 500 G HN -0.098 nan 8.290 nan 0.000 0.486 501 V N 1.767 121.739 119.914 0.096 0.000 2.311 501 V HA -0.265 3.855 4.120 -0.000 0.000 0.259 501 V C 2.225 178.349 176.094 0.050 0.000 1.086 501 V CA 2.363 64.707 62.300 0.072 0.000 1.078 501 V CB -0.884 30.991 31.823 0.086 0.000 0.668 501 V HN 0.896 nan 8.190 nan 0.000 0.452 502 A N -0.626 122.225 122.820 0.051 0.000 2.388 502 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 502 A C 0.829 178.434 177.584 0.034 0.000 1.095 502 A CA 0.145 52.201 52.037 0.031 0.000 0.791 502 A CB 0.354 19.371 19.000 0.027 0.000 1.029 502 A HN 0.338 nan 8.150 nan 0.000 0.489 503 S N 1.759 117.478 115.700 0.032 0.000 3.456 503 S HA 0.084 4.554 4.470 -0.000 0.000 0.229 503 S C 1.586 176.231 174.600 0.074 0.000 1.416 503 S CA 0.257 58.490 58.200 0.056 0.000 1.197 503 S CB -0.824 62.417 63.200 0.067 0.000 1.201 503 S HN 0.949 nan 8.310 nan 0.000 0.479 504 T N 1.890 116.474 114.554 0.050 0.000 2.571 504 T HA -0.188 4.162 4.350 -0.000 0.000 0.255 504 T C 1.872 176.620 174.700 0.079 0.000 1.100 504 T CA 0.986 63.112 62.100 0.043 0.000 1.199 504 T CB -0.481 68.388 68.868 0.002 0.000 0.870 504 T HN 0.597 nan 8.240 nan 0.000 0.399 505 K N 2.462 122.890 120.400 0.047 0.000 2.103 505 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 505 K C 2.593 179.240 176.600 0.077 0.000 1.048 505 K CA 1.301 57.616 56.287 0.048 0.000 0.930 505 K CB -0.870 31.643 32.500 0.022 0.000 0.716 505 K HN 0.407 nan 8.250 nan 0.000 0.444 506 A N 1.688 124.559 122.820 0.086 0.000 1.859 506 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 506 A C 2.074 179.732 177.584 0.124 0.000 1.198 506 A CA 1.759 53.850 52.037 0.090 0.000 0.629 506 A CB -1.205 17.847 19.000 0.086 0.000 0.830 506 A HN 0.515 nan 8.150 nan 0.000 0.446 507 Y N 1.465 121.791 120.300 0.044 0.000 1.888 507 Y HA -0.403 4.147 4.550 0.000 0.000 0.236 507 Y C 3.066 179.027 175.900 0.103 0.000 1.145 507 Y CA 3.592 61.736 58.100 0.072 0.000 1.055 507 Y CB -1.202 37.298 38.460 0.068 0.000 0.893 507 Y HN 0.518 nan 8.280 nan 0.000 0.506 508 T N -2.511 112.067 114.554 0.040 0.000 2.699 508 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 508 T C 2.108 176.779 174.700 -0.049 0.000 1.036 508 T CA 2.080 64.127 62.100 -0.089 0.000 1.147 508 T CB -1.153 67.706 68.868 -0.015 0.000 0.862 508 T HN 0.390 nan 8.240 nan 0.000 0.446 509 S N 1.754 117.456 115.700 0.003 0.000 2.351 509 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 509 S C 2.296 176.910 174.600 0.024 0.000 1.035 509 S CA 1.677 59.889 58.200 0.020 0.000 1.031 509 S CB -0.575 62.641 63.200 0.027 0.000 0.928 509 S HN 0.680 nan 8.310 nan 0.000 0.433 510 Q N -0.432 119.371 119.800 0.004 0.000 2.029 510 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 510 Q C 1.979 177.983 176.000 0.005 0.000 0.999 510 Q CA 2.162 57.962 55.803 -0.005 0.000 0.857 510 Q CB -0.499 28.221 28.738 -0.032 0.000 0.926 510 Q HN 0.582 nan 8.270 nan 0.000 0.415 511 Y N 1.002 121.165 120.300 -0.230 0.000 2.062 511 Y HA -0.337 4.213 4.550 -0.000 0.000 0.273 511 Y C 1.952 177.792 175.900 -0.101 0.000 1.206 511 Y CA 1.926 59.887 58.100 -0.231 0.000 1.125 511 Y CB -0.485 37.749 38.460 -0.376 0.000 0.951 511 Y HN 0.086 nan 8.280 nan 0.000 0.501 512 I N -0.421 120.287 120.570 0.230 0.000 2.142 512 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 512 I C 2.710 178.895 176.117 0.113 0.000 1.078 512 I CA 1.351 62.747 61.300 0.160 0.000 1.343 512 I CB -0.947 37.109 38.000 0.094 0.000 1.046 512 I HN 0.310 nan 8.210 nan 0.000 0.405 513 A N 0.976 123.847 122.820 0.085 0.000 1.869 513 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 513 A C 2.340 180.010 177.584 0.144 0.000 1.203 513 A CA 1.846 53.931 52.037 0.080 0.000 0.638 513 A CB -1.202 17.830 19.000 0.052 0.000 0.831 513 A HN 0.404 nan 8.150 nan 0.000 0.450 514 L N -0.641 120.671 121.223 0.148 0.000 2.051 514 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 514 L C 2.596 179.611 176.870 0.242 0.000 1.076 514 L CA 1.586 56.573 54.840 0.244 0.000 0.758 514 L CB -0.570 41.534 42.059 0.075 0.000 0.890 514 L HN 0.317 nan 8.230 nan 0.000 0.433 515 V N -0.362 119.617 119.914 0.107 0.000 2.270 515 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 515 V C 2.468 178.562 176.094 0.000 0.000 1.043 515 V CA 2.044 64.359 62.300 0.025 0.000 1.014 515 V CB -0.402 31.451 31.823 0.051 0.000 0.645 515 V HN 0.396 nan 8.190 nan 0.000 0.447 516 M N -1.152 118.478 119.600 0.050 0.000 2.106 516 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 516 M C 2.257 178.615 176.300 0.097 0.000 1.068 516 M CA 2.040 57.357 55.300 0.029 0.000 1.100 516 M CB -0.774 31.844 32.600 0.029 0.000 1.351 516 M HN 0.378 nan 8.290 nan 0.000 0.404 517 F N 1.766 121.690 119.950 -0.044 0.000 2.015 517 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 517 F C 2.643 178.313 175.800 -0.217 0.000 1.141 517 F CA 1.736 59.712 58.000 -0.039 0.000 1.192 517 F CB -1.242 37.824 39.000 0.111 0.000 0.957 517 F HN 0.137 nan 8.300 nan 0.000 0.491 518 A N 0.643 123.199 122.820 -0.440 0.000 1.927 518 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 518 A C 2.465 179.796 177.584 -0.421 0.000 1.185 518 A CA 2.152 53.576 52.037 -1.022 0.000 0.639 518 A CB -1.314 16.957 19.000 -1.214 0.000 0.820 518 A HN 0.536 nan 8.150 nan 0.000 0.451 519 L N 0.332 121.419 121.223 -0.228 0.000 1.971 519 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 519 L C 3.065 179.999 176.870 0.107 0.000 1.072 519 L CA 2.055 56.833 54.840 -0.104 0.000 0.758 519 L CB -0.931 40.970 42.059 -0.263 0.000 0.889 519 L HN 0.587 nan 8.230 nan 0.000 0.433 520 S N 0.201 115.952 115.700 0.085 0.000 2.370 520 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 520 S C 1.959 176.623 174.600 0.108 0.000 1.033 520 S CA 1.160 59.431 58.200 0.119 0.000 1.011 520 S CB -0.960 62.314 63.200 0.123 0.000 0.852 520 S HN 0.292 nan 8.310 nan 0.000 0.457 521 L N 2.348 123.628 121.223 0.095 0.000 1.963 521 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 521 L C 2.822 179.697 176.870 0.009 0.000 1.076 521 L CA 1.838 56.699 54.840 0.035 0.000 0.772 521 L CB -0.970 41.022 42.059 -0.112 0.000 0.892 521 L HN 0.582 nan 8.230 nan 0.000 0.435 522 S N 0.071 115.766 115.700 -0.009 0.000 2.803 522 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 522 S C 1.291 175.885 174.600 -0.009 0.000 0.953 522 S CA 0.240 58.441 58.200 0.002 0.000 0.983 522 S CB -0.862 62.346 63.200 0.013 0.000 0.784 522 S HN 0.554 nan 8.310 nan 0.000 0.498 523 N N 1.178 119.873 118.700 -0.008 0.000 2.515 523 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 523 N C 0.192 175.600 175.510 -0.170 0.000 1.109 523 N CA 0.613 53.584 53.050 -0.132 0.000 0.903 523 N CB -0.513 37.968 38.487 -0.009 0.000 0.969 523 N HN 0.444 nan 8.380 nan 0.000 0.450 524 D N -0.218 120.122 120.400 -0.101 0.000 2.738 524 D HA 0.133 4.773 4.640 -0.000 0.000 0.246 524 D C -1.121 175.133 176.300 -0.078 0.000 1.270 524 D CA -0.294 53.658 54.000 -0.080 0.000 0.833 524 D CB -0.044 40.732 40.800 -0.041 0.000 1.040 524 D HN 0.143 nan 8.370 nan 0.000 0.487 525 S N -0.219 115.414 115.700 -0.111 0.000 2.519 525 S HA 0.355 4.825 4.470 -0.000 0.000 0.309 525 S C 1.235 175.784 174.600 -0.084 0.000 1.100 525 S CA -0.771 57.382 58.200 -0.079 0.000 1.059 525 S CB 0.675 63.840 63.200 -0.059 0.000 1.008 525 S HN 0.203 nan 8.310 nan 0.000 0.478 526 I N 3.904 124.442 120.570 -0.053 0.000 2.406 526 I HA -0.016 4.154 4.170 -0.000 0.000 0.249 526 I C 2.652 178.752 176.117 -0.029 0.000 1.122 526 I CA 0.909 62.183 61.300 -0.043 0.000 1.431 526 I CB -0.626 37.356 38.000 -0.029 0.000 1.087 526 I HN 0.743 nan 8.210 nan 0.000 0.424 527 S N 1.851 117.539 115.700 -0.021 0.000 2.382 527 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 527 S C 2.189 176.790 174.600 0.001 0.000 1.027 527 S CA 0.856 59.052 58.200 -0.007 0.000 0.991 527 S CB -0.153 63.045 63.200 -0.004 0.000 0.823 527 S HN 0.294 nan 8.310 nan 0.000 0.469 528 R N 1.269 121.767 120.500 -0.003 0.000 2.236 528 R HA 0.233 4.573 4.340 -0.000 0.000 0.208 528 R C 2.091 178.416 176.300 0.041 0.000 1.036 528 R CA 0.990 57.106 56.100 0.027 0.000 1.001 528 R CB -1.045 29.280 30.300 0.043 0.000 0.896 528 R HN 0.473 nan 8.270 nan 0.000 0.464 529 K N 0.937 121.331 120.400 -0.009 0.000 2.077 529 K HA -0.146 4.174 4.320 -0.000 0.000 0.213 529 K C 1.927 178.563 176.600 0.060 0.000 1.051 529 K CA 1.931 58.211 56.287 -0.012 0.000 0.929 529 K CB -0.927 31.551 32.500 -0.036 0.000 0.715 529 K HN 0.226 nan 8.250 nan 0.000 0.451 530 G N 0.469 109.296 108.800 0.046 0.000 2.587 530 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.217 530 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.217 530 G C 1.554 176.499 174.900 0.075 0.000 1.240 530 G CA 1.376 46.507 45.100 0.052 0.000 0.794 530 G HN 0.494 nan 8.290 nan 0.000 0.580 531 R N -0.524 120.022 120.500 0.076 0.000 2.293 531 R HA -0.064 4.276 4.340 -0.000 0.000 0.219 531 R C 2.118 178.477 176.300 0.097 0.000 1.091 531 R CA 1.350 57.495 56.100 0.075 0.000 1.004 531 R CB -0.592 29.745 30.300 0.063 0.000 0.865 531 R HN 0.619 nan 8.270 nan 0.000 0.469 532 H N 1.016 120.092 119.070 0.011 0.000 2.299 532 H HA -0.094 4.462 4.556 0.000 0.000 0.302 532 H C 1.523 176.864 175.328 0.022 0.000 1.078 532 H CA 1.964 58.016 56.048 0.007 0.000 1.323 532 H CB 0.270 30.030 29.762 -0.004 0.000 1.381 532 H HN 0.450 nan 8.280 nan 0.000 0.498 533 E N 0.851 121.140 120.200 0.149 0.000 2.047 533 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 533 E C 2.042 178.688 176.600 0.075 0.000 0.987 533 E CA 0.851 57.313 56.400 0.103 0.000 0.799 533 E CB -0.569 29.188 29.700 0.094 0.000 0.752 533 E HN 0.599 nan 8.360 nan 0.000 0.449 534 E N 1.351 121.590 120.200 0.065 0.000 2.068 534 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 534 E C 2.271 178.903 176.600 0.052 0.000 1.032 534 E CA 1.856 58.288 56.400 0.054 0.000 0.839 534 E CB -0.237 29.492 29.700 0.048 0.000 0.758 534 E HN 0.321 nan 8.360 nan 0.000 0.457 535 I N 0.306 120.897 120.570 0.036 0.000 2.226 535 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 535 I C 2.463 178.611 176.117 0.051 0.000 1.100 535 I CA 0.932 62.249 61.300 0.029 0.000 1.374 535 I CB -0.112 37.874 38.000 -0.022 0.000 1.057 535 I HN 0.245 nan 8.210 nan 0.000 0.413 536 I N 0.215 120.814 120.570 0.048 0.000 2.193 536 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 536 I C 2.390 178.651 176.117 0.240 0.000 1.084 536 I CA 1.097 62.468 61.300 0.119 0.000 1.365 536 I CB -0.289 37.746 38.000 0.059 0.000 1.064 536 I HN 0.062 nan 8.210 nan 0.000 0.410 537 K N 0.735 121.236 120.400 0.168 0.000 2.160 537 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 537 K C 1.998 178.641 176.600 0.071 0.000 1.047 537 K CA 1.561 57.923 56.287 0.125 0.000 0.930 537 K CB -1.033 31.512 32.500 0.075 0.000 0.720 537 K HN 0.474 nan 8.250 nan 0.000 0.450 538 G N 0.728 109.574 108.800 0.075 0.000 2.421 538 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 538 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 538 G C 1.668 176.605 174.900 0.061 0.000 1.143 538 G CA 0.062 45.192 45.100 0.050 0.000 0.784 538 G HN 0.153 nan 8.290 nan 0.000 0.541 539 L N -0.189 121.111 121.223 0.127 0.000 2.093 539 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 539 L C 2.958 179.912 176.870 0.140 0.000 1.085 539 L CA 1.318 56.263 54.840 0.174 0.000 0.755 539 L CB -0.277 41.945 42.059 0.272 0.000 0.904 539 L HN 0.308 nan 8.230 nan 0.000 0.435 540 Q N -0.083 119.738 119.800 0.035 0.000 2.152 540 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 540 Q C 2.047 177.885 176.000 -0.269 0.000 0.985 540 Q CA 1.556 57.081 55.803 -0.464 0.000 0.863 540 Q CB 0.222 28.548 28.738 -0.687 0.000 0.904 540 Q HN 0.240 nan 8.270 nan 0.000 0.422 541 K N 0.249 120.568 120.400 -0.135 0.000 2.116 541 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 541 K C 2.098 178.661 176.600 -0.062 0.000 1.052 541 K CA 0.488 56.716 56.287 -0.099 0.000 0.952 541 K CB -0.283 32.181 32.500 -0.058 0.000 0.729 541 K HN 0.285 nan 8.250 nan 0.000 0.446 542 I N 1.681 122.235 120.570 -0.027 0.000 2.103 542 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 542 I C -0.715 175.394 176.117 -0.014 0.000 1.036 542 I CA 2.026 63.319 61.300 -0.013 0.000 1.300 542 I CB -2.417 35.584 38.000 0.003 0.000 1.010 542 I HN 0.043 nan 8.210 nan 0.000 0.406 543 P HA -0.198 nan 4.420 nan 0.000 0.215 543 P C 1.557 178.852 177.300 -0.009 0.000 1.157 543 P CA 1.922 65.027 63.100 0.008 0.000 0.874 543 P CB -0.223 31.486 31.700 0.015 0.000 0.790 544 E N -0.015 120.163 120.200 -0.037 0.000 2.152 544 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 544 E C 1.808 178.401 176.600 -0.012 0.000 0.983 544 E CA 0.750 57.135 56.400 -0.026 0.000 0.818 544 E CB -0.941 28.731 29.700 -0.046 0.000 0.758 544 E HN 0.323 nan 8.360 nan 0.000 0.467 545 Q N 0.451 120.241 119.800 -0.017 0.000 2.234 545 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 545 Q C 2.311 178.309 176.000 -0.004 0.000 0.980 545 Q CA 0.971 56.769 55.803 -0.010 0.000 0.869 545 Q CB -0.118 28.613 28.738 -0.013 0.000 0.912 545 Q HN 0.422 nan 8.270 nan 0.000 0.436 546 I N 1.482 122.049 120.570 -0.004 0.000 2.142 546 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 546 I C 2.184 178.307 176.117 0.010 0.000 1.078 546 I CA 1.399 62.696 61.300 -0.005 0.000 1.343 546 I CB -1.016 36.982 38.000 -0.004 0.000 1.046 546 I HN 0.190 nan 8.210 nan 0.000 0.405 547 K N 0.645 121.063 120.400 0.031 0.000 2.074 547 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 547 K C 2.041 178.677 176.600 0.060 0.000 1.048 547 K CA 1.711 58.036 56.287 0.064 0.000 0.926 547 K CB -0.236 32.303 32.500 0.065 0.000 0.713 547 K HN 0.473 nan 8.250 nan 0.000 0.444 548 Q N 0.140 119.961 119.800 0.035 0.000 2.369 548 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 548 Q C 1.951 177.969 176.000 0.029 0.000 0.963 548 Q CA 0.740 56.562 55.803 0.032 0.000 0.894 548 Q CB 0.146 28.895 28.738 0.018 0.000 0.965 548 Q HN 0.092 nan 8.270 nan 0.000 0.475 549 V N 0.524 120.450 119.914 0.020 0.000 2.407 549 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 549 V C 1.734 177.838 176.094 0.017 0.000 1.041 549 V CA 1.172 63.478 62.300 0.011 0.000 1.040 549 V CB -0.334 31.486 31.823 -0.005 0.000 0.671 549 V HN 0.351 nan 8.190 nan 0.000 0.455 550 L N -0.166 121.071 121.223 0.022 0.000 2.749 550 L HA -0.064 4.276 4.340 -0.000 0.000 0.245 550 L C 2.023 178.995 176.870 0.170 0.000 1.156 550 L CA 1.051 55.926 54.840 0.057 0.000 0.890 550 L CB -0.612 41.492 42.059 0.075 0.000 1.036 550 L HN 0.305 nan 8.230 nan 0.000 0.441 551 K N -0.570 119.895 120.400 0.107 0.000 2.348 551 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 551 K C 1.797 178.439 176.600 0.069 0.000 1.052 551 K CA 0.148 56.493 56.287 0.098 0.000 1.004 551 K CB 0.310 32.851 32.500 0.067 0.000 0.873 551 K HN 0.221 nan 8.250 nan 0.000 0.523 552 L N 1.232 122.486 121.223 0.052 0.000 2.275 552 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 552 L C 2.244 179.134 176.870 0.032 0.000 1.119 552 L CA 0.901 55.758 54.840 0.029 0.000 0.790 552 L CB -0.601 41.468 42.059 0.018 0.000 0.919 552 L HN 0.312 nan 8.230 nan 0.000 0.443 553 E N 1.409 121.654 120.200 0.075 0.000 2.217 553 E HA -0.347 4.003 4.350 -0.000 0.000 0.219 553 E C 1.816 178.417 176.600 0.000 0.000 1.070 553 E CA 2.111 58.578 56.400 0.112 0.000 0.889 553 E CB -0.146 29.718 29.700 0.274 0.000 0.768 553 E HN 0.471 nan 8.360 nan 0.000 0.465 554 N N 0.958 119.660 118.700 0.002 0.000 2.043 554 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 554 N C 1.824 177.283 175.510 -0.085 0.000 1.037 554 N CA 1.838 54.854 53.050 -0.056 0.000 0.851 554 N CB -0.345 38.130 38.487 -0.019 0.000 1.027 554 N HN 0.167 nan 8.380 nan 0.000 0.422 555 K N -0.064 120.308 120.400 -0.047 0.000 2.211 555 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 555 K C 2.006 178.572 176.600 -0.056 0.000 1.050 555 K CA 0.628 56.888 56.287 -0.044 0.000 0.945 555 K CB 0.015 32.502 32.500 -0.022 0.000 0.732 555 K HN 0.223 nan 8.250 nan 0.000 0.451 556 I N 0.765 121.300 120.570 -0.058 0.000 2.235 556 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 556 I C 2.163 178.212 176.117 -0.113 0.000 1.085 556 I CA 1.041 62.312 61.300 -0.048 0.000 1.378 556 I CB -0.195 37.813 38.000 0.013 0.000 1.076 556 I HN 0.044 nan 8.210 nan 0.000 0.415 557 K N 0.740 120.970 120.400 -0.282 0.000 2.034 557 K HA -0.316 4.004 4.320 -0.000 0.000 0.214 557 K C 1.807 178.268 176.600 -0.232 0.000 1.051 557 K CA 2.507 58.515 56.287 -0.466 0.000 0.931 557 K CB -0.471 31.585 32.500 -0.740 0.000 0.715 557 K HN 0.259 nan 8.250 nan 0.000 0.446 558 D N 0.736 121.032 120.400 -0.174 0.000 2.154 558 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 558 D C 1.721 177.982 176.300 -0.064 0.000 1.003 558 D CA 1.154 55.093 54.000 -0.101 0.000 0.849 558 D CB -0.076 40.679 40.800 -0.076 0.000 0.942 558 D HN 0.032 nan 8.370 nan 0.000 0.446 559 L N -0.193 120.999 121.223 -0.052 0.000 2.450 559 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 559 L C 0.771 177.633 176.870 -0.013 0.000 1.149 559 L CA 0.740 55.564 54.840 -0.026 0.000 0.816 559 L CB -0.023 42.024 42.059 -0.020 0.000 0.932 559 L HN 0.245 nan 8.230 nan 0.000 0.449 560 C N 0.684 119.973 119.300 -0.018 0.000 2.687 560 C HA 0.227 4.687 4.460 -0.000 0.000 0.465 560 C C 1.554 176.548 174.990 0.007 0.000 1.304 560 C CA -0.459 58.566 59.018 0.011 0.000 1.620 560 C CB -2.112 25.658 27.740 0.049 0.000 2.212 560 C HN 0.523 nan 8.230 nan 0.000 0.616 561 N N 0.227 118.927 118.700 -0.000 0.000 2.430 561 N HA -0.028 4.712 4.740 -0.000 0.000 0.235 561 N C 0.905 176.419 175.510 0.007 0.000 1.108 561 N CA 0.259 53.310 53.050 0.003 0.000 0.834 561 N CB 0.094 38.577 38.487 -0.006 0.000 1.430 561 N HN 0.526 nan 8.380 nan 0.000 0.463 562 S N 1.657 117.360 115.700 0.005 0.000 4.183 562 S HA 0.394 4.864 4.470 -0.000 0.000 0.195 562 S C 0.131 174.739 174.600 0.013 0.000 1.421 562 S CA -0.290 57.915 58.200 0.009 0.000 0.920 562 S CB -0.636 62.568 63.200 0.006 0.000 1.525 562 S HN 0.312 nan 8.310 nan 0.000 0.447 568 K N 2.083 122.508 120.400 0.042 0.000 2.231 568 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 568 K C -0.488 176.156 176.600 0.073 0.000 1.108 568 K CA 0.005 56.326 56.287 0.057 0.000 0.997 568 K CB 1.055 33.587 32.500 0.052 0.000 1.549 568 K HN 0.557 nan 8.250 nan 0.000 0.419 569 S N 1.142 116.888 115.700 0.077 0.000 2.630 569 S HA 0.410 4.880 4.470 -0.000 0.000 0.278 569 S C -2.164 172.459 174.600 0.039 0.000 1.136 569 S CA -0.948 57.306 58.200 0.092 0.000 1.094 569 S CB 0.311 63.571 63.200 0.100 0.000 1.232 569 S HN 0.473 nan 8.310 nan 0.000 0.452 570 L N 1.253 122.488 121.223 0.020 0.000 5.364 570 L HA 0.341 4.681 4.340 -0.000 0.000 0.235 570 L C -2.169 174.682 176.870 -0.032 0.000 1.103 570 L CA -0.361 54.474 54.840 -0.009 0.000 0.819 570 L CB 0.289 42.336 42.059 -0.020 0.000 1.492 570 L HN 0.728 nan 8.230 nan 0.000 0.276 571 L N 4.971 126.187 121.223 -0.013 0.000 2.362 571 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 571 L C -1.317 175.560 176.870 0.011 0.000 0.998 571 L CA -0.691 54.148 54.840 -0.001 0.000 0.820 571 L CB 1.397 43.470 42.059 0.024 0.000 1.270 571 L HN 0.464 nan 8.230 nan 0.000 0.415 572 L N 6.063 127.310 121.223 0.040 0.000 2.275 572 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 572 L C -0.521 176.467 176.870 0.197 0.000 1.046 572 L CA -0.246 54.668 54.840 0.123 0.000 0.805 572 L CB 1.499 43.664 42.059 0.177 0.000 1.193 572 L HN 0.560 nan 8.230 nan 0.000 0.426 573 L N 4.237 125.603 121.223 0.237 0.000 2.356 573 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 573 L C 0.118 177.219 176.870 0.385 0.000 1.029 573 L CA 0.014 54.993 54.840 0.232 0.000 0.897 573 L CB 0.887 43.021 42.059 0.125 0.000 1.256 573 L HN 0.673 nan 8.230 nan 0.000 0.444 574 G N 3.666 112.701 108.800 0.392 0.000 2.600 574 G HA2 0.766 4.726 3.960 -0.000 0.000 0.303 574 G HA3 0.766 4.726 3.960 -0.000 0.000 0.303 574 G C -1.296 173.750 174.900 0.243 0.000 1.253 574 G CA -0.650 44.671 45.100 0.369 0.000 0.974 574 G HN 0.503 nan 8.290 nan 0.000 0.483 575 R N -0.870 119.745 120.500 0.192 0.000 2.707 575 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 575 R C 0.815 177.188 176.300 0.121 0.000 1.011 575 R CA 0.502 56.620 56.100 0.030 0.000 0.893 575 R CB 1.413 31.666 30.300 -0.078 0.000 1.233 575 R HN 1.666 nan 8.270 nan 0.000 0.464 576 G N 2.069 110.853 108.800 -0.027 0.000 2.634 576 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.318 576 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.318 576 G C 0.343 175.450 174.900 0.345 0.000 1.207 576 G CA 0.860 46.037 45.100 0.129 0.000 0.987 576 G HN 0.585 nan 8.290 nan 0.000 0.547 577 Y N 1.451 121.853 120.300 0.170 0.000 2.049 577 Y HA -0.041 4.509 4.550 0.000 0.000 0.277 577 Y C 3.149 179.097 175.900 0.080 0.000 1.143 577 Y CA 2.168 60.339 58.100 0.118 0.000 1.115 577 Y CB -0.740 37.791 38.460 0.119 0.000 0.975 577 Y HN 0.341 nan 8.280 nan 0.000 0.487 578 Q N -0.220 119.715 119.800 0.225 0.000 2.518 578 Q HA -0.095 4.245 4.340 -0.000 0.000 0.217 578 Q C 1.728 177.670 176.000 -0.096 0.000 0.974 578 Q CA 0.262 56.037 55.803 -0.047 0.000 0.971 578 Q CB -1.019 27.664 28.738 -0.091 0.000 0.988 578 Q HN 0.422 nan 8.270 nan 0.000 0.536 579 F N 1.161 121.052 119.950 -0.098 0.000 2.094 579 F HA -0.034 4.493 4.527 0.000 0.000 0.291 579 F C 2.067 177.773 175.800 -0.158 0.000 1.109 579 F CA 0.966 58.898 58.000 -0.113 0.000 1.221 579 F CB -0.726 38.241 39.000 -0.054 0.000 1.014 579 F HN 0.126 nan 8.300 nan 0.000 0.473 580 A N -0.153 122.534 122.820 -0.221 0.000 1.985 580 A HA -0.319 4.001 4.320 -0.000 0.000 0.223 580 A C 2.174 179.573 177.584 -0.309 0.000 1.189 580 A CA 2.851 54.705 52.037 -0.305 0.000 0.658 580 A CB -1.609 17.325 19.000 -0.110 0.000 0.820 580 A HN 0.516 nan 8.150 nan 0.000 0.464 581 T N 0.032 114.420 114.554 -0.276 0.000 2.777 581 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 581 T C 2.250 176.730 174.700 -0.368 0.000 1.040 581 T CA 1.575 63.483 62.100 -0.321 0.000 1.141 581 T CB -0.557 68.022 68.868 -0.482 0.000 0.868 581 T HN 0.687 nan 8.240 nan 0.000 0.444 582 A N 1.508 124.041 122.820 -0.478 0.000 1.892 582 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 582 A C 2.318 179.790 177.584 -0.186 0.000 1.188 582 A CA 1.448 53.434 52.037 -0.084 0.000 0.631 582 A CB -0.981 18.059 19.000 0.068 0.000 0.822 582 A HN 0.481 nan 8.150 nan 0.000 0.447 583 L N -1.182 119.760 121.223 -0.468 0.000 2.093 583 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 583 L C 2.666 179.158 176.870 -0.629 0.000 1.085 583 L CA 1.477 55.966 54.840 -0.586 0.000 0.755 583 L CB -0.389 41.157 42.059 -0.856 0.000 0.904 583 L HN 0.448 nan 8.230 nan 0.000 0.435 584 E N 0.771 120.606 120.200 -0.608 0.000 2.006 584 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 584 E C 2.147 178.626 176.600 -0.202 0.000 0.993 584 E CA 1.540 57.720 56.400 -0.367 0.000 0.808 584 E CB -0.751 28.698 29.700 -0.418 0.000 0.764 584 E HN 0.249 nan 8.360 nan 0.000 0.449 585 G N 0.650 109.369 108.800 -0.135 0.000 2.597 585 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.222 585 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.222 585 G C 1.711 176.575 174.900 -0.059 0.000 1.135 585 G CA 2.054 47.133 45.100 -0.035 0.000 0.759 585 G HN 0.495 nan 8.290 nan 0.000 0.595 586 A N 0.169 122.934 122.820 -0.092 0.000 1.873 586 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 586 A C 2.384 179.913 177.584 -0.091 0.000 1.186 586 A CA 1.699 53.674 52.037 -0.104 0.000 0.616 586 A CB -0.520 18.407 19.000 -0.123 0.000 0.823 586 A HN 0.431 nan 8.150 nan 0.000 0.442 587 L N -0.233 120.954 121.223 -0.060 0.000 2.081 587 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 587 L C 2.252 179.091 176.870 -0.052 0.000 1.080 587 L CA 1.948 56.786 54.840 -0.003 0.000 0.754 587 L CB -0.431 41.706 42.059 0.129 0.000 0.893 587 L HN 0.219 nan 8.230 nan 0.000 0.433 588 K N -0.218 120.143 120.400 -0.064 0.000 1.965 588 K HA -0.163 4.157 4.320 -0.000 0.000 0.220 588 K C 2.116 178.669 176.600 -0.078 0.000 1.046 588 K CA 2.017 58.264 56.287 -0.068 0.000 0.974 588 K CB -1.007 31.457 32.500 -0.059 0.000 0.738 588 K HN 0.261 nan 8.250 nan 0.000 0.444 589 I N 1.873 122.402 120.570 -0.067 0.000 2.141 589 I HA -0.422 3.748 4.170 -0.000 0.000 0.243 589 I C 2.428 178.486 176.117 -0.098 0.000 1.035 589 I CA 1.900 63.162 61.300 -0.065 0.000 1.302 589 I CB -0.296 37.669 38.000 -0.058 0.000 1.006 589 I HN 0.276 nan 8.210 nan 0.000 0.413 590 K N 0.178 120.508 120.400 -0.116 0.000 1.965 590 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 590 K C 2.068 178.496 176.600 -0.286 0.000 1.048 590 K CA 1.919 58.117 56.287 -0.148 0.000 0.960 590 K CB -0.498 31.941 32.500 -0.102 0.000 0.732 590 K HN 0.347 nan 8.250 nan 0.000 0.444 591 E N 0.351 120.411 120.200 -0.233 0.000 2.136 591 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 591 E C 2.069 178.447 176.600 -0.370 0.000 1.019 591 E CA 1.613 57.843 56.400 -0.282 0.000 0.819 591 E CB -0.152 29.463 29.700 -0.141 0.000 0.739 591 E HN 0.232 nan 8.360 nan 0.000 0.458 592 I N -0.198 120.235 120.570 -0.229 0.000 2.512 592 I HA -0.146 4.024 4.170 -0.000 0.000 0.247 592 I C 2.261 178.333 176.117 -0.076 0.000 1.094 592 I CA 0.977 62.204 61.300 -0.121 0.000 1.427 592 I CB 0.117 38.088 38.000 -0.048 0.000 1.149 592 I HN -0.029 nan 8.210 nan 0.000 0.438 593 S N -1.632 114.022 115.700 -0.077 0.000 2.540 593 S HA 0.079 4.549 4.470 -0.000 0.000 0.218 593 S C 0.425 175.113 174.600 0.147 0.000 0.977 593 S CA -0.298 57.922 58.200 0.034 0.000 0.918 593 S CB -0.592 62.612 63.200 0.005 0.000 0.806 593 S HN 0.340 nan 8.310 nan 0.000 0.496 594 Y N 0.630 120.932 120.300 0.002 0.000 3.108 594 Y HA -0.237 4.314 4.550 0.001 0.000 0.208 594 Y C 0.320 176.235 175.900 0.025 0.000 1.245 594 Y CA 0.762 58.871 58.100 0.016 0.000 1.171 594 Y CB -2.049 36.416 38.460 0.008 0.000 1.331 594 Y HN 0.520 nan 8.280 nan 0.000 0.534 595 M N -0.625 119.035 119.600 0.099 0.000 2.840 595 M HA 0.584 5.064 4.480 -0.000 0.000 0.283 595 M C -0.331 176.038 176.300 0.115 0.000 1.136 595 M CA -1.052 54.306 55.300 0.096 0.000 0.857 595 M CB 1.458 34.092 32.600 0.058 0.000 1.644 595 M HN 0.288 nan 8.290 nan 0.000 0.520 596 H N 0.190 119.270 119.070 0.016 0.000 2.762 596 H HA 0.475 5.031 4.556 -0.000 0.000 0.310 596 H C -1.609 173.723 175.328 0.007 0.000 1.004 596 H CA -0.282 55.771 56.048 0.008 0.000 1.267 596 H CB 1.336 31.107 29.762 0.015 0.000 1.437 596 H HN 0.498 nan 8.280 nan 0.000 0.498 597 S N 3.465 118.899 115.700 -0.443 0.000 2.654 597 S HA 0.355 4.825 4.470 -0.000 0.000 0.283 597 S C -0.712 173.561 174.600 -0.543 0.000 1.180 597 S CA -0.693 57.279 58.200 -0.379 0.000 1.021 597 S CB 0.863 63.955 63.200 -0.181 0.000 1.018 597 S HN 0.813 nan 8.310 nan 0.000 0.532 598 E N 1.941 121.973 120.200 -0.280 0.000 2.528 598 E HA 0.284 4.634 4.350 -0.000 0.000 0.277 598 E C -0.369 176.209 176.600 -0.037 0.000 0.980 598 E CA -0.486 55.824 56.400 -0.151 0.000 0.796 598 E CB 0.630 30.292 29.700 -0.064 0.000 1.427 598 E HN 0.826 nan 8.360 nan 0.000 0.394 599 G N 2.179 110.958 108.800 -0.036 0.000 2.365 599 G HA2 0.388 4.348 3.960 -0.000 0.000 0.249 599 G HA3 0.388 4.348 3.960 -0.000 0.000 0.249 599 G C 0.122 175.090 174.900 0.114 0.000 1.288 599 G CA 0.071 45.184 45.100 0.021 0.000 0.887 599 G HN 0.295 nan 8.290 nan 0.000 0.524 600 V N 1.105 121.151 119.914 0.219 0.000 3.078 600 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 600 V C -0.226 176.076 176.094 0.346 0.000 1.138 600 V CA -1.530 60.947 62.300 0.296 0.000 1.007 600 V CB 1.677 33.591 31.823 0.150 0.000 1.045 600 V HN 0.707 nan 8.190 nan 0.000 0.432 601 L N 3.085 124.393 121.223 0.142 0.000 2.360 601 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 601 L C 0.998 177.812 176.870 -0.092 0.000 1.121 601 L CA 0.476 55.176 54.840 -0.233 0.000 0.845 601 L CB 0.618 42.257 42.059 -0.699 0.000 1.143 601 L HN 1.166 nan 8.230 nan 0.000 0.452 602 A N 4.706 127.496 122.820 -0.050 0.000 2.563 602 A HA 0.389 4.709 4.320 -0.000 0.000 0.256 602 A C 1.128 178.690 177.584 -0.037 0.000 1.056 602 A CA 0.403 52.438 52.037 -0.002 0.000 0.775 602 A CB -1.279 17.744 19.000 0.038 0.000 0.973 602 A HN 1.822 nan 8.150 nan 0.000 0.516 603 G N 2.917 111.712 108.800 -0.008 0.000 2.342 603 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.267 603 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.267 603 G C 0.095 174.974 174.900 -0.034 0.000 0.922 603 G CA 0.342 45.435 45.100 -0.011 0.000 1.342 603 G HN 0.830 nan 8.290 nan 0.000 0.430 604 E N -0.244 119.937 120.200 -0.033 0.000 2.558 604 E HA 0.159 4.509 4.350 -0.000 0.000 0.205 604 E C 1.307 177.899 176.600 -0.014 0.000 1.006 604 E CA -0.542 55.837 56.400 -0.034 0.000 0.961 604 E CB 0.565 30.236 29.700 -0.047 0.000 1.044 604 E HN 0.555 nan 8.360 nan 0.000 0.465 618 P HA 0.610 nan 4.420 nan 0.000 0.303 618 P C -0.754 176.546 177.300 -0.001 0.000 1.370 618 P CA -0.318 62.787 63.100 0.008 0.000 0.854 618 P CB 1.580 33.285 31.700 0.008 0.000 0.946 619 I N 4.932 125.497 120.570 -0.008 0.000 2.437 619 I HA 0.285 4.455 4.170 -0.000 0.000 0.279 619 I C 0.286 176.369 176.117 -0.055 0.000 1.028 619 I CA -0.938 60.353 61.300 -0.016 0.000 1.142 619 I CB 1.128 39.129 38.000 0.002 0.000 1.266 619 I HN 0.226 nan 8.210 nan 0.000 0.461 620 I N 4.859 125.375 120.570 -0.090 0.000 2.452 620 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 620 I C 0.705 176.680 176.117 -0.237 0.000 1.079 620 I CA -0.120 61.058 61.300 -0.202 0.000 1.387 620 I CB 0.821 38.652 38.000 -0.282 0.000 1.404 620 I HN 0.592 nan 8.210 nan 0.000 0.522 621 A N 7.553 130.221 122.820 -0.253 0.000 2.332 621 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 621 A C -0.791 176.698 177.584 -0.159 0.000 1.153 621 A CA -0.526 51.435 52.037 -0.128 0.000 0.764 621 A CB 0.412 19.403 19.000 -0.014 0.000 1.174 621 A HN 0.430 nan 8.150 nan 0.000 0.467 622 F N 1.795 121.775 119.950 0.049 0.000 2.472 622 F HA 0.451 4.978 4.527 -0.000 0.000 0.364 622 F C 1.098 176.935 175.800 0.061 0.000 1.090 622 F CA 0.334 58.366 58.000 0.055 0.000 1.188 622 F CB 1.236 40.285 39.000 0.082 0.000 1.105 622 F HN 0.627 nan 8.300 nan 0.000 0.536 623 A N 1.744 124.671 122.820 0.179 0.000 2.663 623 A HA 0.303 4.623 4.320 -0.000 0.000 0.273 623 A C 0.371 178.003 177.584 0.081 0.000 0.932 623 A CA -0.530 51.575 52.037 0.115 0.000 1.055 623 A CB -0.903 18.130 19.000 0.056 0.000 1.206 623 A HN 0.662 nan 8.150 nan 0.000 0.485 624 T N -1.816 112.810 114.554 0.119 0.000 2.855 624 T HA 0.140 4.490 4.350 -0.000 0.000 0.322 624 T C 1.128 175.852 174.700 0.040 0.000 1.088 624 T CA -0.111 62.039 62.100 0.084 0.000 1.104 624 T CB 0.934 69.874 68.868 0.120 0.000 0.996 624 T HN 0.417 nan 8.240 nan 0.000 0.549 625 R N 0.850 121.356 120.500 0.009 0.000 2.148 625 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 625 R C 2.216 178.464 176.300 -0.087 0.000 1.103 625 R CA 1.415 57.490 56.100 -0.040 0.000 0.983 625 R CB -0.229 30.050 30.300 -0.035 0.000 0.874 625 R HN 0.875 nan 8.270 nan 0.000 0.451 626 D N -0.671 119.705 120.400 -0.039 0.000 2.310 626 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 626 D C 0.259 176.479 176.300 -0.132 0.000 0.965 626 D CA 0.912 54.870 54.000 -0.070 0.000 0.879 626 D CB 0.148 40.989 40.800 0.067 0.000 0.921 626 D HN -0.045 nan 8.370 nan 0.000 0.510 627 S N -0.150 115.507 115.700 -0.071 0.000 2.794 627 S HA 0.201 4.671 4.470 -0.000 0.000 0.244 627 S C -0.478 174.097 174.600 -0.042 0.000 1.045 627 S CA -0.628 57.592 58.200 0.033 0.000 1.114 627 S CB 0.384 63.751 63.200 0.277 0.000 1.085 627 S HN 0.075 nan 8.310 nan 0.000 0.488 628 L N 2.781 123.795 121.223 -0.348 0.000 2.353 628 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 628 L C -1.234 175.421 176.870 -0.358 0.000 1.085 628 L CA -0.552 54.164 54.840 -0.207 0.000 0.938 628 L CB -0.994 40.981 42.059 -0.140 0.000 1.312 628 L HN 0.138 nan 8.230 nan 0.000 0.429 629 F N 4.570 124.522 119.950 0.003 0.000 2.440 629 F HA 0.503 5.030 4.527 -0.000 0.000 0.328 629 F C -0.909 174.891 175.800 -0.000 0.000 1.070 629 F CA -1.831 56.165 58.000 -0.007 0.000 1.011 629 F CB 0.283 39.275 39.000 -0.014 0.000 1.226 629 F HN 0.308 nan 8.300 nan 0.000 0.491 630 P HA -0.208 nan 4.420 nan 0.000 0.217 630 P C 0.742 178.104 177.300 0.103 0.000 1.148 630 P CA 1.891 65.054 63.100 0.104 0.000 0.828 630 P CB 0.146 31.895 31.700 0.082 0.000 0.783 631 K N -0.460 120.019 120.400 0.132 0.000 2.155 631 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 631 K C 2.088 178.733 176.600 0.075 0.000 1.052 631 K CA 1.016 57.343 56.287 0.067 0.000 0.948 631 K CB -0.486 32.014 32.500 -0.001 0.000 0.728 631 K HN 0.055 nan 8.250 nan 0.000 0.448 632 V N 1.130 121.131 119.914 0.144 0.000 2.453 632 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 632 V C 2.254 178.408 176.094 0.100 0.000 1.048 632 V CA 1.233 63.615 62.300 0.137 0.000 1.049 632 V CB -0.420 31.528 31.823 0.209 0.000 0.672 632 V HN 0.235 nan 8.190 nan 0.000 0.457 633 M N 1.735 121.392 119.600 0.095 0.000 2.126 633 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 633 M C 2.681 179.013 176.300 0.053 0.000 1.073 633 M CA 2.564 57.903 55.300 0.065 0.000 1.103 633 M CB -1.726 30.908 32.600 0.056 0.000 1.284 633 M HN 0.619 nan 8.290 nan 0.000 0.420 634 S N 0.440 116.169 115.700 0.048 0.000 2.402 634 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 634 S C 2.091 176.712 174.600 0.036 0.000 1.030 634 S CA 1.510 59.732 58.200 0.037 0.000 1.003 634 S CB -1.038 62.181 63.200 0.031 0.000 0.813 634 S HN 0.480 nan 8.310 nan 0.000 0.477 635 A N 1.865 124.710 122.820 0.041 0.000 1.908 635 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 635 A C 2.241 179.850 177.584 0.042 0.000 1.181 635 A CA 1.669 53.730 52.037 0.040 0.000 0.627 635 A CB -0.738 18.291 19.000 0.048 0.000 0.818 635 A HN 0.596 nan 8.150 nan 0.000 0.445 636 I N -0.966 119.632 120.570 0.047 0.000 2.235 636 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 636 I C 2.421 178.565 176.117 0.045 0.000 1.085 636 I CA 1.187 62.514 61.300 0.045 0.000 1.378 636 I CB -0.462 37.565 38.000 0.045 0.000 1.076 636 I HN 0.372 nan 8.210 nan 0.000 0.415 637 E N 0.480 120.706 120.200 0.043 0.000 2.147 637 E HA -0.354 3.996 4.350 -0.000 0.000 0.199 637 E C 2.090 178.710 176.600 0.033 0.000 1.005 637 E CA 1.482 57.905 56.400 0.039 0.000 0.810 637 E CB -0.213 29.508 29.700 0.034 0.000 0.736 637 E HN 0.501 nan 8.360 nan 0.000 0.460 638 Q N 0.521 120.340 119.800 0.031 0.000 2.167 638 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 638 Q C 2.094 178.110 176.000 0.026 0.000 0.970 638 Q CA 1.067 56.886 55.803 0.026 0.000 0.855 638 Q CB 0.332 29.085 28.738 0.025 0.000 0.911 638 Q HN 0.179 nan 8.270 nan 0.000 0.438 639 V N 0.478 120.410 119.914 0.031 0.000 2.535 639 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 639 V C 2.562 178.676 176.094 0.033 0.000 1.045 639 V CA 1.794 64.113 62.300 0.031 0.000 1.058 639 V CB -0.831 31.011 31.823 0.033 0.000 0.689 639 V HN 0.597 nan 8.190 nan 0.000 0.461 640 T N -0.273 114.305 114.554 0.040 0.000 2.759 640 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 640 T C 1.851 176.563 174.700 0.021 0.000 1.042 640 T CA 1.747 63.870 62.100 0.039 0.000 1.140 640 T CB -0.464 68.435 68.868 0.051 0.000 0.864 640 T HN 0.458 nan 8.240 nan 0.000 0.455 641 A N 1.446 124.278 122.820 0.020 0.000 2.014 641 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 641 A C 2.413 180.004 177.584 0.012 0.000 1.163 641 A CA 1.464 53.509 52.037 0.013 0.000 0.652 641 A CB -0.653 18.355 19.000 0.013 0.000 0.808 641 A HN 0.516 nan 8.150 nan 0.000 0.449 642 R N -1.002 119.507 120.500 0.015 0.000 2.090 642 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 642 R C 0.148 176.455 176.300 0.012 0.000 1.110 642 R CA 1.752 57.860 56.100 0.014 0.000 0.973 642 R CB -0.039 30.272 30.300 0.017 0.000 0.869 642 R HN 0.430 nan 8.270 nan 0.000 0.440 643 D N -3.418 116.990 120.400 0.014 0.000 2.413 643 D HA -0.107 4.533 4.640 -0.000 0.000 0.171 643 D C -0.142 176.166 176.300 0.014 0.000 0.895 643 D CA 1.192 55.198 54.000 0.010 0.000 0.985 643 D CB -1.600 39.202 40.800 0.003 0.000 1.047 643 D HN 0.451 nan 8.370 nan 0.000 0.486 644 G N 1.990 110.801 108.800 0.018 0.000 2.343 644 G HA2 0.267 4.227 3.960 -0.000 0.000 0.254 644 G HA3 0.267 4.227 3.960 -0.000 0.000 0.254 644 G C 0.694 175.612 174.900 0.030 0.000 1.277 644 G CA -0.285 44.827 45.100 0.021 0.000 0.909 644 G HN 0.206 nan 8.290 nan 0.000 0.502 645 R N 3.415 123.935 120.500 0.032 0.000 2.413 645 R HA 0.135 4.475 4.340 -0.000 0.000 0.333 645 R C -2.615 173.711 176.300 0.043 0.000 1.074 645 R CA -1.098 55.033 56.100 0.052 0.000 0.982 645 R CB 0.164 30.493 30.300 0.048 0.000 0.981 645 R HN 0.190 nan 8.270 nan 0.000 0.452 646 P HA 0.311 nan 4.420 nan 0.000 0.282 646 P C -0.628 176.657 177.300 -0.024 0.000 1.259 646 P CA -0.764 62.342 63.100 0.009 0.000 0.826 646 P CB 0.780 32.487 31.700 0.012 0.000 1.064 647 I N 1.049 121.576 120.570 -0.072 0.000 2.330 647 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 647 I C -0.363 175.654 176.117 -0.166 0.000 1.001 647 I CA -0.443 60.791 61.300 -0.110 0.000 1.193 647 I CB 1.378 39.316 38.000 -0.103 0.000 1.345 647 I HN -0.014 nan 8.210 nan 0.000 0.461 648 V N 7.135 126.936 119.914 -0.188 0.000 2.311 648 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 648 V C 0.231 176.231 176.094 -0.157 0.000 1.022 648 V CA -0.637 61.550 62.300 -0.188 0.000 0.830 648 V CB 0.764 32.446 31.823 -0.236 0.000 1.012 648 V HN 0.380 nan 8.190 nan 0.000 0.452 649 I N 5.093 125.566 120.570 -0.162 0.000 2.395 649 I HA 0.647 4.817 4.170 -0.000 0.000 0.289 649 I C 0.386 176.495 176.117 -0.013 0.000 1.023 649 I CA 0.056 61.302 61.300 -0.090 0.000 1.350 649 I CB 0.586 38.530 38.000 -0.094 0.000 1.409 649 I HN 0.902 nan 8.210 nan 0.000 0.507 650 C N 3.163 122.464 119.300 0.001 0.000 3.233 650 C HA 0.426 4.886 4.460 -0.000 0.000 0.358 650 C C -0.861 174.138 174.990 0.015 0.000 1.461 650 C CA -1.280 57.751 59.018 0.021 0.000 1.180 650 C CB 0.984 28.725 27.740 0.002 0.000 1.604 650 C HN 0.784 nan 8.230 nan 0.000 0.437 651 N N 0.567 119.276 118.700 0.016 0.000 2.455 651 N HA 0.469 5.209 4.740 -0.000 0.000 0.280 651 N C -1.066 174.447 175.510 0.006 0.000 1.055 651 N CA -0.388 52.670 53.050 0.013 0.000 0.961 651 N CB 0.571 39.067 38.487 0.015 0.000 1.121 651 N HN 0.706 nan 8.380 nan 0.000 0.476 652 E N 1.110 121.313 120.200 0.005 0.000 3.131 652 E HA 0.030 4.380 4.350 -0.000 0.000 0.258 652 E C 0.707 177.309 176.600 0.003 0.000 0.901 652 E CA 0.934 57.336 56.400 0.004 0.000 0.964 652 E CB -0.138 29.565 29.700 0.005 0.000 0.903 652 E HN 0.865 nan 8.360 nan 0.000 0.537 653 G N 2.543 111.345 108.800 0.003 0.000 2.309 653 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.183 653 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.183 653 G C -0.743 174.159 174.900 0.004 0.000 1.063 653 G CA -0.372 44.730 45.100 0.004 0.000 0.768 653 G HN 0.497 nan 8.290 nan 0.000 0.490 663 H N -0.323 118.743 119.070 -0.007 0.000 3.247 663 H HA 0.951 5.506 4.556 -0.000 0.000 0.262 663 H C -0.192 175.128 175.328 -0.013 0.000 1.646 663 H CA -0.286 55.756 56.048 -0.010 0.000 1.600 663 H CB 0.659 30.414 29.762 -0.010 0.000 1.635 663 H HN 0.087 nan 8.280 nan 0.000 0.915 664 T N -0.105 114.591 114.554 0.238 0.000 2.894 664 T HA 0.539 4.889 4.350 -0.000 0.000 0.309 664 T C -0.979 173.671 174.700 -0.083 0.000 1.208 664 T CA -0.589 61.571 62.100 0.100 0.000 1.016 664 T CB 1.504 70.393 68.868 0.035 0.000 1.192 664 T HN 1.018 nan 8.240 nan 0.000 0.491 665 T N 0.347 114.854 114.554 -0.077 0.000 3.011 665 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 665 T C -0.954 173.704 174.700 -0.070 0.000 0.997 665 T CA -0.854 61.165 62.100 -0.136 0.000 1.007 665 T CB 0.325 69.084 68.868 -0.181 0.000 1.017 665 T HN 0.518 nan 8.240 nan 0.000 0.443 666 L N 3.435 124.615 121.223 -0.072 0.000 2.275 666 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 666 L C 0.433 177.286 176.870 -0.030 0.000 1.046 666 L CA -1.033 53.781 54.840 -0.043 0.000 0.805 666 L CB 1.004 43.037 42.059 -0.043 0.000 1.193 666 L HN 0.610 nan 8.230 nan 0.000 0.426 667 E N 3.302 123.493 120.200 -0.014 0.000 2.373 667 E HA 0.454 4.804 4.350 -0.000 0.000 0.263 667 E C -0.550 176.054 176.600 0.006 0.000 1.073 667 E CA -0.441 55.956 56.400 -0.004 0.000 0.894 667 E CB 1.923 31.623 29.700 0.000 0.000 1.008 667 E HN 0.327 nan 8.360 nan 0.000 0.420 668 V N -1.147 118.775 119.914 0.014 0.000 2.610 668 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 668 V C -2.629 173.477 176.094 0.020 0.000 1.067 668 V CA -2.400 59.913 62.300 0.021 0.000 0.894 668 V CB 1.593 33.439 31.823 0.037 0.000 1.015 668 V HN 0.441 nan 8.190 nan 0.000 0.432 669 P HA -0.000 nan 4.420 nan 0.000 0.266 669 P C -0.250 177.060 177.300 0.016 0.000 1.186 669 P CA 0.419 63.526 63.100 0.012 0.000 0.767 669 P CB 0.786 32.490 31.700 0.006 0.000 0.820 670 E N 1.020 121.228 120.200 0.015 0.000 2.194 670 E HA 0.246 4.596 4.350 -0.000 0.000 0.284 670 E C -0.464 176.148 176.600 0.020 0.000 1.035 670 E CA -0.374 56.038 56.400 0.019 0.000 0.836 670 E CB 0.464 30.172 29.700 0.014 0.000 1.070 670 E HN 0.292 nan 8.360 nan 0.000 0.401 671 T N 2.493 117.065 114.554 0.030 0.000 2.927 671 T HA 0.283 4.633 4.350 -0.000 0.000 0.286 671 T C -0.620 174.110 174.700 0.050 0.000 1.040 671 T CA -0.713 61.407 62.100 0.033 0.000 1.010 671 T CB 1.069 69.953 68.868 0.027 0.000 1.177 671 T HN 0.286 nan 8.240 nan 0.000 0.546 672 V N 4.640 124.586 119.914 0.054 0.000 2.583 672 V HA -0.031 4.089 4.120 -0.000 0.000 0.302 672 V C 1.796 177.961 176.094 0.119 0.000 1.033 672 V CA 0.581 62.925 62.300 0.074 0.000 1.194 672 V CB -0.042 31.823 31.823 0.071 0.000 0.879 672 V HN 1.035 nan 8.190 nan 0.000 0.482 673 D N 4.629 125.114 120.400 0.142 0.000 2.200 673 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 673 D C 1.733 178.295 176.300 0.438 0.000 1.008 673 D CA 2.219 56.364 54.000 0.242 0.000 0.872 673 D CB -0.649 40.243 40.800 0.153 0.000 0.923 673 D HN 0.778 nan 8.370 nan 0.000 0.447 674 C N -0.753 118.784 119.300 0.396 0.000 2.539 674 C HA 0.349 4.809 4.460 -0.000 0.000 0.271 674 C C 2.427 177.521 174.990 0.174 0.000 1.412 674 C CA -0.512 58.604 59.018 0.163 0.000 1.729 674 C CB -1.699 26.097 27.740 0.093 0.000 1.739 674 C HN 0.313 nan 8.230 nan 0.000 0.570 675 L N -0.542 120.781 121.223 0.167 0.000 2.701 675 L HA 0.147 4.487 4.340 -0.000 0.000 0.238 675 L C 2.641 179.525 176.870 0.024 0.000 1.106 675 L CA 0.163 55.061 54.840 0.095 0.000 0.898 675 L CB -0.600 41.493 42.059 0.057 0.000 1.188 675 L HN 0.172 nan 8.230 nan 0.000 0.508 676 Q N 1.613 121.476 119.800 0.105 0.000 2.061 676 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 676 Q C 2.171 178.208 176.000 0.063 0.000 0.984 676 Q CA 2.257 58.115 55.803 0.092 0.000 0.846 676 Q CB -0.694 28.131 28.738 0.146 0.000 0.902 676 Q HN 0.396 nan 8.270 nan 0.000 0.421 677 G N 0.417 109.285 108.800 0.113 0.000 2.507 677 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 677 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 677 G C 1.368 176.222 174.900 -0.076 0.000 1.119 677 G CA 1.066 46.230 45.100 0.107 0.000 0.751 677 G HN 0.406 nan 8.290 nan 0.000 0.574 678 L N -0.415 120.578 121.223 -0.383 0.000 2.017 678 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 678 L C 2.944 179.723 176.870 -0.152 0.000 1.073 678 L CA 0.842 55.396 54.840 -0.477 0.000 0.745 678 L CB -0.327 41.415 42.059 -0.529 0.000 0.894 678 L HN 0.242 nan 8.230 nan 0.000 0.432 679 L N -0.791 120.387 121.223 -0.076 0.000 2.007 679 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 679 L C 2.173 179.066 176.870 0.038 0.000 1.073 679 L CA 1.126 55.958 54.840 -0.013 0.000 0.744 679 L CB -0.828 41.234 42.059 0.005 0.000 0.898 679 L HN 0.255 nan 8.230 nan 0.000 0.435 680 N N -0.140 118.610 118.700 0.084 0.000 2.322 680 N HA -0.179 4.561 4.740 -0.000 0.000 0.189 680 N C 1.556 177.185 175.510 0.198 0.000 1.012 680 N CA 0.890 54.047 53.050 0.178 0.000 0.880 680 N CB -0.494 38.161 38.487 0.281 0.000 0.967 680 N HN 0.132 nan 8.380 nan 0.000 0.439 681 V N 0.153 120.145 119.914 0.130 0.000 2.951 681 V HA 0.051 4.171 4.120 -0.000 0.000 0.255 681 V C 1.681 177.810 176.094 0.058 0.000 1.088 681 V CA 0.533 62.900 62.300 0.112 0.000 1.109 681 V CB -0.156 31.738 31.823 0.117 0.000 0.724 681 V HN 0.189 nan 8.190 nan 0.000 0.471 682 I N 0.695 121.288 120.570 0.037 0.000 2.202 682 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 682 I C -0.212 175.901 176.117 -0.006 0.000 1.091 682 I CA 1.545 62.839 61.300 -0.011 0.000 1.368 682 I CB -1.303 36.673 38.000 -0.040 0.000 1.058 682 I HN 0.343 nan 8.210 nan 0.000 0.410 683 P HA -0.183 nan 4.420 nan 0.000 0.216 683 P C 1.878 179.197 177.300 0.033 0.000 1.150 683 P CA 1.219 64.332 63.100 0.021 0.000 0.843 683 P CB 0.022 31.730 31.700 0.013 0.000 0.787 684 L N -0.580 120.667 121.223 0.039 0.000 2.012 684 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 684 L C 2.341 179.227 176.870 0.028 0.000 1.073 684 L CA 2.108 56.970 54.840 0.036 0.000 0.748 684 L CB -1.681 40.415 42.059 0.062 0.000 0.891 684 L HN 0.110 nan 8.230 nan 0.000 0.431 685 Q N -0.742 119.065 119.800 0.012 0.000 2.050 685 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 685 Q C 2.379 178.421 176.000 0.069 0.000 0.980 685 Q CA 1.196 57.005 55.803 0.010 0.000 0.840 685 Q CB -0.155 28.563 28.738 -0.034 0.000 0.898 685 Q HN 0.424 nan 8.270 nan 0.000 0.424 686 L N 0.209 121.476 121.223 0.075 0.000 2.012 686 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 686 L C 2.295 179.377 176.870 0.354 0.000 1.073 686 L CA 1.148 56.112 54.840 0.206 0.000 0.748 686 L CB -0.460 41.692 42.059 0.156 0.000 0.891 686 L HN 0.290 nan 8.230 nan 0.000 0.431 687 I N -0.405 120.292 120.570 0.211 0.000 2.076 687 I HA -0.350 3.820 4.170 -0.000 0.000 0.237 687 I C 2.845 179.069 176.117 0.178 0.000 1.059 687 I CA 1.774 63.189 61.300 0.191 0.000 1.317 687 I CB -0.466 37.587 38.000 0.087 0.000 1.037 687 I HN 0.371 nan 8.210 nan 0.000 0.398 688 S N 0.490 116.254 115.700 0.106 0.000 2.374 688 S HA -0.335 4.135 4.470 -0.000 0.000 0.227 688 S C 2.114 176.739 174.600 0.043 0.000 1.037 688 S CA 1.639 59.872 58.200 0.055 0.000 1.024 688 S CB -1.194 62.020 63.200 0.023 0.000 0.861 688 S HN 0.538 nan 8.310 nan 0.000 0.456 689 Y N 1.099 121.367 120.300 -0.052 0.000 2.070 689 Y HA -0.131 4.419 4.550 0.000 0.000 0.280 689 Y C 1.989 177.741 175.900 -0.247 0.000 1.148 689 Y CA 1.553 59.536 58.100 -0.196 0.000 1.125 689 Y CB -0.883 37.417 38.460 -0.266 0.000 0.975 689 Y HN 0.309 nan 8.280 nan 0.000 0.492 690 W N 0.293 121.573 121.300 -0.033 0.000 2.525 690 W HA -0.070 4.590 4.660 -0.000 0.000 0.259 690 W C 1.921 178.360 176.519 -0.133 0.000 1.253 690 W CA 0.715 57.988 57.345 -0.120 0.000 1.262 690 W CB -0.146 29.348 29.460 0.056 0.000 1.122 690 W HN 0.098 nan 8.180 nan 0.000 0.607 691 L N -0.468 120.795 121.223 0.068 0.000 2.478 691 L HA 0.012 4.352 4.340 -0.000 0.000 0.223 691 L C 2.259 179.105 176.870 -0.039 0.000 1.140 691 L CA 0.851 55.712 54.840 0.034 0.000 0.842 691 L CB -0.649 41.432 42.059 0.037 0.000 0.953 691 L HN -0.001 nan 8.230 nan 0.000 0.452 692 A N -0.985 121.738 122.820 -0.163 0.000 2.167 692 A HA 0.105 4.425 4.320 -0.000 0.000 0.208 692 A C 2.082 179.485 177.584 -0.302 0.000 1.198 692 A CA 0.118 52.042 52.037 -0.188 0.000 0.863 692 A CB 0.017 18.904 19.000 -0.188 0.000 0.904 692 A HN 0.097 nan 8.150 nan 0.000 0.484 693 V N 1.214 120.833 119.914 -0.492 0.000 2.307 693 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 693 V C 1.926 177.951 176.094 -0.114 0.000 1.045 693 V CA 2.062 64.098 62.300 -0.440 0.000 1.024 693 V CB -0.971 30.449 31.823 -0.672 0.000 0.651 693 V HN 0.502 nan 8.190 nan 0.000 0.449 694 N N 0.296 118.991 118.700 -0.008 0.000 2.519 694 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 694 N C 1.612 177.132 175.510 0.016 0.000 1.062 694 N CA 0.886 53.966 53.050 0.051 0.000 0.910 694 N CB -0.261 38.278 38.487 0.087 0.000 0.958 694 N HN 0.481 nan 8.380 nan 0.000 0.445 695 R N -0.712 119.779 120.500 -0.015 0.000 2.472 695 R HA 0.230 4.570 4.340 -0.000 0.000 0.279 695 R C 0.359 176.648 176.300 -0.019 0.000 0.953 695 R CA 0.063 56.158 56.100 -0.008 0.000 1.088 695 R CB 0.500 30.803 30.300 0.004 0.000 1.197 695 R HN 0.033 nan 8.270 nan 0.000 0.536 696 G N 2.346 111.129 108.800 -0.028 0.000 2.372 696 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.297 696 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.297 696 G C -0.143 174.744 174.900 -0.021 0.000 1.005 696 G CA 0.223 45.312 45.100 -0.019 0.000 1.173 696 G HN 0.272 nan 8.290 nan 0.000 0.511 697 I N -0.281 120.268 120.570 -0.034 0.000 2.433 697 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 697 I C 0.232 176.364 176.117 0.024 0.000 1.001 697 I CA -1.199 60.090 61.300 -0.017 0.000 1.119 697 I CB 1.837 39.834 38.000 -0.005 0.000 1.289 697 I HN 0.215 nan 8.210 nan 0.000 0.438 698 D N 5.454 125.887 120.400 0.054 0.000 2.455 698 D HA -0.037 4.603 4.640 -0.000 0.000 0.265 698 D C 0.577 176.958 176.300 0.135 0.000 1.284 698 D CA 0.374 54.441 54.000 0.111 0.000 0.944 698 D CB 0.886 41.732 40.800 0.075 0.000 1.121 698 D HN 0.282 nan 8.370 nan 0.000 0.525 699 V N 3.814 123.844 119.914 0.194 0.000 3.646 699 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 699 V C 0.281 176.518 176.094 0.238 0.000 1.274 699 V CA 0.628 63.017 62.300 0.148 0.000 1.164 699 V CB -0.507 31.260 31.823 -0.095 0.000 0.926 699 V HN 0.622 nan 8.190 nan 0.000 0.442 700 D N 0.000 120.544 120.400 0.240 0.000 6.856 700 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 700 D CA 0.000 54.132 54.000 0.219 0.000 0.868 700 D CB 0.000 40.947 40.800 0.244 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683