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_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 LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELKHG ILALVDEDLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS NDKVHTTLEV 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 0.000 177.018 177.300 -0.470 0.000 1.155 349 P CA 0.000 62.895 63.100 -0.342 0.000 0.800 349 P CB 0.000 31.435 31.700 -0.441 0.000 0.726 350 Y N 1.461 121.668 120.300 -0.156 0.000 2.361 350 Y HA 0.394 4.945 4.550 0.000 0.000 0.332 350 Y C 1.965 177.759 175.900 -0.177 0.000 1.101 350 Y CA -0.492 57.509 58.100 -0.165 0.000 1.137 350 Y CB 1.985 40.334 38.460 -0.185 0.000 1.207 350 Y HN -0.265 nan 8.280 nan 0.000 0.463 351 K N 0.774 121.188 120.400 0.023 0.000 2.211 351 K HA -0.008 4.312 4.320 0.000 0.000 0.203 351 K C -0.470 175.888 176.600 -0.402 0.000 1.050 351 K CA 1.132 57.328 56.287 -0.150 0.000 0.945 351 K CB -0.013 32.470 32.500 -0.030 0.000 0.732 351 K HN 0.673 nan 8.250 nan 0.000 0.451 352 H N -3.050 116.034 119.070 0.022 0.000 3.016 352 H HA 0.188 4.744 4.556 0.000 0.000 0.362 352 H C -0.194 175.081 175.328 -0.087 0.000 1.233 352 H CA -0.829 55.224 56.048 0.010 0.000 1.124 352 H CB 1.071 30.920 29.762 0.145 0.000 1.850 352 H HN -0.214 nan 8.280 nan 0.000 0.549 353 F N 0.405 120.427 119.950 0.119 0.000 2.161 353 F HA -0.241 4.286 4.527 0.000 0.000 0.300 353 F C 2.633 178.402 175.800 -0.051 0.000 1.089 353 F CA 1.572 59.580 58.000 0.013 0.000 1.282 353 F CB -0.140 38.873 39.000 0.021 0.000 1.010 353 F HN 0.561 nan 8.300 nan 0.000 0.485 354 M N -0.161 119.526 119.600 0.145 0.000 2.086 354 M HA -0.300 4.181 4.480 0.000 0.000 0.261 354 M C 2.413 178.582 176.300 -0.218 0.000 1.067 354 M CA 1.851 57.142 55.300 -0.016 0.000 1.116 354 M CB -0.394 32.208 32.600 0.003 0.000 1.348 354 M HN 0.217 nan 8.290 nan 0.000 0.407 355 Q N 0.351 119.906 119.800 -0.409 0.000 2.061 355 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 355 Q C 2.064 177.879 176.000 -0.308 0.000 0.984 355 Q CA 2.260 57.756 55.803 -0.512 0.000 0.846 355 Q CB -0.185 28.259 28.738 -0.489 0.000 0.902 355 Q HN 0.532 nan 8.270 nan 0.000 0.421 356 K N 0.237 120.340 120.400 -0.495 0.000 2.057 356 K HA -0.207 4.113 4.320 0.000 0.000 0.207 356 K C 1.710 178.055 176.600 -0.425 0.000 1.049 356 K CA 1.758 57.469 56.287 -0.961 0.000 0.931 356 K CB 0.016 32.112 32.500 -0.673 0.000 0.714 356 K HN 0.250 nan 8.250 nan 0.000 0.440 357 E N 0.473 120.560 120.200 -0.188 0.000 2.106 357 E HA -0.142 4.208 4.350 0.000 0.000 0.192 357 E C 2.022 178.577 176.600 -0.075 0.000 0.984 357 E CA 1.208 57.562 56.400 -0.078 0.000 0.806 357 E CB -0.042 29.652 29.700 -0.010 0.000 0.750 357 E HN 0.352 nan 8.360 nan 0.000 0.458 358 I N 0.048 120.558 120.570 -0.099 0.000 2.179 358 I HA -0.252 3.918 4.170 0.000 0.000 0.242 358 I C 1.739 177.756 176.117 -0.167 0.000 1.088 358 I CA 1.173 62.397 61.300 -0.127 0.000 1.357 358 I CB -0.172 37.730 38.000 -0.164 0.000 1.051 358 I HN 0.067 nan 8.210 nan 0.000 0.409 359 F N 0.653 120.512 119.950 -0.152 0.000 2.661 359 F HA -0.093 4.434 4.527 0.000 0.000 0.298 359 F C 2.387 178.148 175.800 -0.065 0.000 1.137 359 F CA 0.850 58.807 58.000 -0.073 0.000 1.454 359 F CB -0.238 38.764 39.000 0.003 0.000 1.103 359 F HN 0.113 nan 8.300 nan 0.000 0.577 360 E N 0.105 120.317 120.200 0.020 0.000 2.427 360 E HA -0.152 4.198 4.350 0.000 0.000 0.196 360 E C 1.760 178.370 176.600 0.018 0.000 1.028 360 E CA 0.279 56.688 56.400 0.016 0.000 0.864 360 E CB 0.033 29.724 29.700 -0.015 0.000 0.813 360 E HN 0.507 nan 8.360 nan 0.000 0.514 361 Q N 0.070 119.865 119.800 -0.010 0.000 2.181 361 Q HA -0.133 4.208 4.340 0.000 0.000 0.205 361 Q C -0.834 175.173 176.000 0.012 0.000 0.980 361 Q CA 1.552 57.350 55.803 -0.008 0.000 0.862 361 Q CB -0.606 28.110 28.738 -0.037 0.000 0.905 361 Q HN 0.384 nan 8.270 nan 0.000 0.429 362 P HA -0.147 nan 4.420 nan 0.000 0.217 362 P C 0.420 177.762 177.300 0.070 0.000 1.150 362 P CA 1.264 64.381 63.100 0.029 0.000 0.832 362 P CB 0.038 31.746 31.700 0.013 0.000 0.787 363 D N -1.047 119.389 120.400 0.060 0.000 2.123 363 D HA -0.095 4.545 4.640 0.000 0.000 0.200 363 D C 2.130 178.511 176.300 0.136 0.000 0.976 363 D CA 1.671 55.723 54.000 0.087 0.000 0.831 363 D CB -0.617 40.216 40.800 0.054 0.000 0.974 363 D HN 0.209 nan 8.370 nan 0.000 0.469 364 S N 1.005 116.759 115.700 0.089 0.000 2.383 364 S HA -0.039 4.431 4.470 0.000 0.000 0.227 364 S C 2.220 176.871 174.600 0.085 0.000 1.026 364 S CA 1.085 59.333 58.200 0.081 0.000 0.981 364 S CB -0.294 62.936 63.200 0.050 0.000 0.818 364 S HN 0.222 nan 8.310 nan 0.000 0.472 365 A N 1.318 124.185 122.820 0.079 0.000 1.902 365 A HA 0.044 4.364 4.320 0.000 0.000 0.217 365 A C 1.960 179.610 177.584 0.110 0.000 1.181 365 A CA 1.453 53.528 52.037 0.063 0.000 0.623 365 A CB -1.126 17.893 19.000 0.032 0.000 0.818 365 A HN 0.545 nan 8.150 nan 0.000 0.443 366 F N 1.325 121.289 119.950 0.023 0.000 2.102 366 F HA -0.207 4.320 4.527 0.000 0.000 0.298 366 F C 2.110 177.944 175.800 0.057 0.000 1.105 366 F CA 2.065 60.095 58.000 0.049 0.000 1.239 366 F CB -0.192 38.829 39.000 0.035 0.000 0.991 366 F HN 0.206 nan 8.300 nan 0.000 0.474 367 N N -0.224 118.601 118.700 0.209 0.000 2.166 367 N HA -0.150 4.590 4.740 0.000 0.000 0.186 367 N C 1.805 177.324 175.510 0.014 0.000 1.019 367 N CA 1.938 55.056 53.050 0.114 0.000 0.856 367 N CB -0.909 37.655 38.487 0.129 0.000 0.993 367 N HN 0.287 nan 8.380 nan 0.000 0.426 368 T N 1.088 115.651 114.554 0.015 0.000 2.788 368 T HA -0.023 4.327 4.350 0.000 0.000 0.268 368 T C 1.884 176.556 174.700 -0.046 0.000 1.044 368 T CA 0.994 63.092 62.100 -0.004 0.000 1.139 368 T CB -0.060 68.813 68.868 0.008 0.000 0.867 368 T HN 0.257 nan 8.240 nan 0.000 0.454 369 M N 0.179 119.727 119.600 -0.087 0.000 2.506 369 M HA 0.120 4.600 4.480 0.000 0.000 0.260 369 M C 1.109 177.280 176.300 -0.215 0.000 1.104 369 M CA 0.161 55.381 55.300 -0.133 0.000 1.112 369 M CB 0.017 32.572 32.600 -0.075 0.000 1.401 369 M HN -0.000 nan 8.290 nan 0.000 0.473 370 R N 1.245 121.598 120.500 -0.245 0.000 2.502 370 R HA 0.083 4.423 4.340 0.000 0.000 0.292 370 R C 0.880 177.097 176.300 -0.139 0.000 0.998 370 R CA 1.143 57.092 56.100 -0.252 0.000 1.056 370 R CB 0.072 30.279 30.300 -0.156 0.000 0.939 370 R HN 0.506 nan 8.270 nan 0.000 0.411 371 G N 3.776 112.497 108.800 -0.133 0.000 2.189 371 G HA2 -0.341 3.620 3.960 0.000 0.000 0.267 371 G HA3 -0.341 3.620 3.960 0.000 0.000 0.267 371 G C 0.793 175.629 174.900 -0.107 0.000 0.975 371 G CA 0.690 45.736 45.100 -0.089 0.000 0.644 371 G HN 0.716 nan 8.290 nan 0.000 0.537 372 R N -0.833 119.576 120.500 -0.152 0.000 2.316 372 R HA 0.445 4.785 4.340 0.000 0.000 0.201 372 R C 0.725 176.891 176.300 -0.223 0.000 0.888 372 R CA 0.351 56.362 56.100 -0.148 0.000 1.041 372 R CB 0.632 30.862 30.300 -0.118 0.000 1.115 372 R HN 0.452 nan 8.270 nan 0.000 0.559 373 I N 1.235 121.578 120.570 -0.379 0.000 2.418 373 I HA 0.163 4.333 4.170 0.000 0.000 0.287 373 I C -0.926 174.784 176.117 -0.680 0.000 1.008 373 I CA -0.930 60.010 61.300 -0.600 0.000 1.104 373 I CB 1.897 39.332 38.000 -0.941 0.000 1.264 373 I HN -0.126 nan 8.210 nan 0.000 0.438 374 D N 6.222 126.375 120.400 -0.411 0.000 2.393 374 D HA 0.152 4.793 4.640 0.000 0.000 0.232 374 D C 0.535 176.696 176.300 -0.232 0.000 1.192 374 D CA -0.082 53.765 54.000 -0.256 0.000 0.882 374 D CB 0.607 41.339 40.800 -0.114 0.000 1.038 374 D HN 0.304 nan 8.370 nan 0.000 0.499 375 F N 2.211 122.155 119.950 -0.011 0.000 2.325 375 F HA -0.026 4.502 4.527 0.000 0.000 0.299 375 F C 2.063 177.866 175.800 0.004 0.000 1.090 375 F CA 0.478 58.475 58.000 -0.005 0.000 1.392 375 F CB -0.044 38.954 39.000 -0.003 0.000 1.053 375 F HN 0.364 nan 8.300 nan 0.000 0.521 376 E N 0.408 120.705 120.200 0.161 0.000 2.047 376 E HA -0.158 4.192 4.350 0.000 0.000 0.191 376 E C 1.216 177.853 176.600 0.061 0.000 0.987 376 E CA 1.590 58.048 56.400 0.097 0.000 0.799 376 E CB -0.449 29.294 29.700 0.072 0.000 0.752 376 E HN 0.456 nan 8.360 nan 0.000 0.449 377 N N -0.722 118.000 118.700 0.037 0.000 2.280 377 N HA 0.128 4.868 4.740 0.000 0.000 0.192 377 N C -0.847 174.673 175.510 0.018 0.000 1.109 377 N CA -0.023 53.040 53.050 0.021 0.000 0.855 377 N CB 0.485 38.977 38.487 0.007 0.000 0.974 377 N HN 0.009 nan 8.380 nan 0.000 0.482 378 C N 1.381 120.695 119.300 0.023 0.000 3.896 378 C HA -0.116 4.344 4.460 0.000 0.000 0.300 378 C C -0.080 174.915 174.990 0.008 0.000 1.322 378 C CA -0.341 58.692 59.018 0.025 0.000 2.130 378 C CB -2.780 24.995 27.740 0.059 0.000 1.363 378 C HN 0.140 nan 8.230 nan 0.000 0.642 379 V N 1.135 121.024 119.914 -0.041 0.000 2.540 379 V HA 0.634 4.754 4.120 0.000 0.000 0.302 379 V C 0.121 176.167 176.094 -0.080 0.000 1.035 379 V CA -0.569 61.711 62.300 -0.033 0.000 0.873 379 V CB 2.045 33.849 31.823 -0.032 0.000 0.992 379 V HN 0.267 nan 8.190 nan 0.000 0.428 380 V N 3.587 123.475 119.914 -0.044 0.000 2.394 380 V HA 0.529 4.650 4.120 0.000 0.000 0.282 380 V C 0.226 176.299 176.094 -0.035 0.000 1.031 380 V CA -0.137 62.122 62.300 -0.069 0.000 0.881 380 V CB 1.813 33.604 31.823 -0.054 0.000 0.982 380 V HN 0.971 nan 8.190 nan 0.000 0.451 381 T N 6.611 121.133 114.554 -0.053 0.000 2.864 381 T HA 0.533 4.883 4.350 0.000 0.000 0.299 381 T C -0.444 174.240 174.700 -0.026 0.000 1.011 381 T CA -0.272 61.812 62.100 -0.026 0.000 0.975 381 T CB 0.628 69.478 68.868 -0.030 0.000 0.962 381 T HN 0.369 nan 8.240 nan 0.000 0.448 382 L N 3.004 124.224 121.223 -0.005 0.000 2.272 382 L HA 0.421 4.761 4.340 0.000 0.000 0.284 382 L C 1.711 178.580 176.870 -0.002 0.000 1.045 382 L CA -0.681 54.149 54.840 -0.016 0.000 0.842 382 L CB 0.920 42.963 42.059 -0.027 0.000 1.224 382 L HN 0.845 nan 8.230 nan 0.000 0.430 383 G N 2.244 111.044 108.800 -0.000 0.000 2.442 383 G HA2 -0.210 3.751 3.960 0.000 0.000 0.219 383 G HA3 -0.210 3.751 3.960 0.000 0.000 0.219 383 G C 1.435 176.355 174.900 0.034 0.000 1.141 383 G CA 0.851 45.964 45.100 0.021 0.000 0.763 383 G HN 0.798 nan 8.290 nan 0.000 0.554 384 G N 0.301 109.098 108.800 -0.006 0.000 2.479 384 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 384 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 384 G C 1.553 176.437 174.900 -0.027 0.000 1.115 384 G CA 0.830 45.907 45.100 -0.038 0.000 0.757 384 G HN 0.470 nan 8.290 nan 0.000 0.560 385 L N -1.591 119.636 121.223 0.007 0.000 2.749 385 L HA 0.263 4.603 4.340 0.000 0.000 0.242 385 L C 2.401 179.405 176.870 0.223 0.000 1.103 385 L CA -0.148 54.732 54.840 0.067 0.000 0.906 385 L CB 0.013 42.039 42.059 -0.056 0.000 1.228 385 L HN 0.014 nan 8.230 nan 0.000 0.517 386 K N 1.022 121.511 120.400 0.148 0.000 2.066 386 K HA -0.305 4.016 4.320 0.000 0.000 0.221 386 K C 2.058 178.736 176.600 0.131 0.000 1.056 386 K CA 2.465 58.824 56.287 0.120 0.000 0.950 386 K CB -0.329 32.216 32.500 0.076 0.000 0.726 386 K HN 0.332 nan 8.250 nan 0.000 0.456 387 S N -1.179 114.597 115.700 0.126 0.000 2.603 387 S HA -0.055 4.416 4.470 0.000 0.000 0.220 387 S C 1.074 175.630 174.600 -0.074 0.000 0.967 387 S CA -0.071 58.124 58.200 -0.008 0.000 0.920 387 S CB -0.190 62.949 63.200 -0.102 0.000 0.773 387 S HN 0.406 nan 8.310 nan 0.000 0.529 388 W N 0.670 121.983 121.300 0.022 0.000 3.177 388 W HA 0.501 5.161 4.660 0.000 0.000 0.309 388 W C 1.578 178.130 176.519 0.055 0.000 1.224 388 W CA -0.614 56.749 57.345 0.029 0.000 1.718 388 W CB -0.051 29.423 29.460 0.024 0.000 1.078 388 W HN 0.229 nan 8.180 nan 0.000 0.618 389 L N 0.395 121.779 121.223 0.269 0.000 2.046 389 L HA -0.277 4.063 4.340 0.000 0.000 0.208 389 L C 2.690 179.659 176.870 0.165 0.000 1.077 389 L CA 1.983 56.958 54.840 0.225 0.000 0.747 389 L CB -1.052 41.115 42.059 0.180 0.000 0.896 389 L HN 0.006 nan 8.230 nan 0.000 0.432 390 S N -1.694 114.071 115.700 0.108 0.000 2.382 390 S HA -0.192 4.278 4.470 0.000 0.000 0.228 390 S C 1.910 176.558 174.600 0.079 0.000 1.027 390 S CA 1.753 59.996 58.200 0.071 0.000 0.991 390 S CB -0.831 62.388 63.200 0.031 0.000 0.823 390 S HN 0.367 nan 8.310 nan 0.000 0.469 391 T N 2.547 117.161 114.554 0.099 0.000 2.812 391 T HA 0.188 4.538 4.350 0.000 0.000 0.264 391 T C 1.748 176.540 174.700 0.152 0.000 1.042 391 T CA 1.251 63.419 62.100 0.113 0.000 1.140 391 T CB -0.458 68.485 68.868 0.126 0.000 0.870 391 T HN 0.365 nan 8.240 nan 0.000 0.445 392 I N 0.907 121.604 120.570 0.212 0.000 2.163 392 I HA -0.217 3.953 4.170 0.000 0.000 0.243 392 I C 2.733 178.936 176.117 0.144 0.000 1.085 392 I CA 1.423 62.848 61.300 0.208 0.000 1.347 392 I CB -0.304 37.879 38.000 0.305 0.000 1.044 392 I HN 0.108 nan 8.210 nan 0.000 0.408 393 R N 0.272 120.848 120.500 0.127 0.000 2.103 393 R HA -0.191 4.149 4.340 0.000 0.000 0.242 393 R C 1.448 177.786 176.300 0.064 0.000 1.142 393 R CA 0.999 57.148 56.100 0.083 0.000 0.960 393 R CB -0.398 29.946 30.300 0.072 0.000 0.858 393 R HN 0.093 nan 8.270 nan 0.000 0.439 394 R N 1.293 121.832 120.500 0.065 0.000 4.154 394 R HA 0.031 4.372 4.340 0.000 0.000 0.186 394 R C -1.052 175.279 176.300 0.050 0.000 1.750 394 R CA -0.047 56.083 56.100 0.049 0.000 1.431 394 R CB -0.565 29.760 30.300 0.043 0.000 1.383 394 R HN 0.372 nan 8.270 nan 0.000 0.788 395 C N -1.078 118.250 119.300 0.047 0.000 2.994 395 C HA 0.539 4.999 4.460 0.000 0.000 0.304 395 C C 1.480 176.492 174.990 0.038 0.000 1.273 395 C CA -1.297 57.750 59.018 0.048 0.000 1.537 395 C CB 2.140 29.913 27.740 0.055 0.000 2.001 395 C HN 0.746 nan 8.230 nan 0.000 0.471 396 R N 1.015 121.540 120.500 0.041 0.000 2.081 396 R HA 0.050 4.391 4.340 0.000 0.000 0.235 396 R C 0.557 176.875 176.300 0.030 0.000 1.131 396 R CA 1.867 57.988 56.100 0.034 0.000 0.960 396 R CB 0.116 30.443 30.300 0.044 0.000 0.856 396 R HN 0.901 nan 8.270 nan 0.000 0.436 397 R N -1.958 118.562 120.500 0.033 0.000 2.728 397 R HA 0.346 4.686 4.340 0.000 0.000 0.274 397 R C -1.495 174.801 176.300 -0.006 0.000 1.032 397 R CA -0.794 55.314 56.100 0.013 0.000 0.866 397 R CB 0.640 30.953 30.300 0.022 0.000 1.263 397 R HN -0.070 nan 8.270 nan 0.000 0.475 398 I N 1.774 122.312 120.570 -0.054 0.000 2.412 398 I HA 0.452 4.623 4.170 0.000 0.000 0.296 398 I C -0.487 175.546 176.117 -0.140 0.000 0.987 398 I CA -0.940 60.292 61.300 -0.114 0.000 1.180 398 I CB 1.687 39.561 38.000 -0.210 0.000 1.340 398 I HN 0.435 nan 8.210 nan 0.000 0.455 399 I N 6.735 127.206 120.570 -0.165 0.000 2.382 399 I HA 0.368 4.538 4.170 0.000 0.000 0.286 399 I C -0.456 175.459 176.117 -0.336 0.000 1.002 399 I CA -0.473 60.702 61.300 -0.208 0.000 1.135 399 I CB 1.334 39.228 38.000 -0.177 0.000 1.288 399 I HN 0.388 nan 8.210 nan 0.000 0.448 400 M N 7.210 126.616 119.600 -0.323 0.000 2.144 400 M HA 0.536 5.017 4.480 0.000 0.000 0.356 400 M C -0.677 175.405 176.300 -0.362 0.000 1.217 400 M CA -0.004 55.081 55.300 -0.357 0.000 1.087 400 M CB 1.088 33.507 32.600 -0.302 0.000 1.609 400 M HN 0.413 nan 8.290 nan 0.000 0.467 401 I N 2.727 122.997 120.570 -0.499 0.000 2.466 401 I HA 0.879 5.049 4.170 0.000 0.000 0.289 401 I C -0.407 175.587 176.117 -0.206 0.000 1.026 401 I CA -0.529 60.494 61.300 -0.461 0.000 1.078 401 I CB 1.862 39.346 38.000 -0.859 0.000 1.249 401 I HN 0.881 nan 8.210 nan 0.000 0.429 402 A N 4.565 127.366 122.820 -0.031 0.000 2.540 402 A HA 0.795 5.115 4.320 0.000 0.000 0.291 402 A C -1.740 175.883 177.584 0.064 0.000 1.083 402 A CA -0.490 51.578 52.037 0.053 0.000 0.650 402 A CB 1.417 20.455 19.000 0.063 0.000 1.292 402 A HN 0.663 nan 8.150 nan 0.000 0.435 403 C N -0.359 118.968 119.300 0.045 0.000 2.614 403 C HA 0.874 5.335 4.460 0.000 0.000 0.320 403 C C 1.520 176.498 174.990 -0.019 0.000 1.200 403 C CA 0.569 59.577 59.018 -0.017 0.000 1.700 403 C CB 0.713 28.443 27.740 -0.016 0.000 2.275 403 C HN 2.549 nan 8.230 nan 0.000 0.492 404 G N 2.400 111.139 108.800 -0.102 0.000 2.672 404 G HA2 -0.338 3.623 3.960 0.000 0.000 0.324 404 G HA3 -0.338 3.623 3.960 0.000 0.000 0.324 404 G C 1.008 175.749 174.900 -0.264 0.000 1.286 404 G CA 1.159 46.161 45.100 -0.164 0.000 1.004 404 G HN 0.772 nan 8.290 nan 0.000 0.548 405 T N 0.813 115.297 114.554 -0.116 0.000 2.867 405 T HA 0.044 4.394 4.350 0.000 0.000 0.268 405 T C 2.758 177.545 174.700 0.145 0.000 1.057 405 T CA 1.927 64.025 62.100 -0.004 0.000 1.136 405 T CB -0.313 68.601 68.868 0.077 0.000 0.874 405 T HN 0.445 nan 8.240 nan 0.000 0.466 406 S N 0.430 116.192 115.700 0.102 0.000 2.399 406 S HA -0.088 4.382 4.470 0.000 0.000 0.231 406 S C 1.659 176.318 174.600 0.097 0.000 1.022 406 S CA 0.803 59.073 58.200 0.116 0.000 0.983 406 S CB -0.376 62.873 63.200 0.081 0.000 0.803 406 S HN 0.678 nan 8.310 nan 0.000 0.480 407 Y N 1.869 122.133 120.300 -0.061 0.000 2.200 407 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 407 Y C 2.031 177.952 175.900 0.035 0.000 1.137 407 Y CA 1.703 59.763 58.100 -0.068 0.000 1.163 407 Y CB -0.662 37.717 38.460 -0.135 0.000 0.988 407 Y HN 0.430 nan 8.280 nan 0.000 0.518 408 H N -0.991 118.103 119.070 0.039 0.000 2.387 408 H HA -0.137 4.419 4.556 0.001 0.000 0.299 408 H C 2.503 177.880 175.328 0.081 0.000 1.090 408 H CA 1.228 57.270 56.048 -0.010 0.000 1.332 408 H CB -0.102 29.707 29.762 0.078 0.000 1.386 408 H HN 0.467 nan 8.280 nan 0.000 0.516 409 S N 0.107 115.979 115.700 0.286 0.000 2.419 409 S HA -0.180 4.291 4.470 0.000 0.000 0.233 409 S C 2.232 176.751 174.600 -0.135 0.000 1.016 409 S CA 1.194 59.388 58.200 -0.011 0.000 0.974 409 S CB -0.708 62.448 63.200 -0.074 0.000 0.786 409 S HN 0.438 nan 8.310 nan 0.000 0.492 410 C N 1.354 120.580 119.300 -0.123 0.000 2.476 410 C HA 0.214 4.674 4.460 0.000 0.000 0.278 410 C C 2.699 177.564 174.990 -0.208 0.000 1.274 410 C CA 0.363 59.275 59.018 -0.178 0.000 1.713 410 C CB -1.595 26.021 27.740 -0.206 0.000 2.039 410 C HN 0.583 nan 8.230 nan 0.000 0.484 411 L N 1.360 122.419 121.223 -0.272 0.000 2.042 411 L HA -0.205 4.135 4.340 0.000 0.000 0.210 411 L C 2.841 179.636 176.870 -0.125 0.000 1.076 411 L CA 1.747 56.464 54.840 -0.205 0.000 0.749 411 L CB -0.801 41.120 42.059 -0.229 0.000 0.893 411 L HN 0.359 nan 8.230 nan 0.000 0.432 412 A N -0.454 122.270 122.820 -0.159 0.000 2.070 412 A HA -0.153 4.168 4.320 0.000 0.000 0.220 412 A C 2.104 179.482 177.584 -0.344 0.000 1.159 412 A CA 2.005 53.896 52.037 -0.245 0.000 0.656 412 A CB -0.582 18.181 19.000 -0.395 0.000 0.800 412 A HN 0.549 nan 8.150 nan 0.000 0.453 413 T N -4.700 109.694 114.554 -0.265 0.000 3.043 413 T HA 0.203 4.553 4.350 0.000 0.000 0.272 413 T C 1.530 176.281 174.700 0.086 0.000 0.990 413 T CA 0.296 62.321 62.100 -0.125 0.000 0.897 413 T CB -0.056 68.754 68.868 -0.097 0.000 1.111 413 T HN 0.407 nan 8.240 nan 0.000 0.529 414 R N 1.534 122.044 120.500 0.017 0.000 2.096 414 R HA -0.121 4.219 4.340 0.000 0.000 0.240 414 R C 2.492 178.838 176.300 0.077 0.000 1.139 414 R CA 1.893 58.010 56.100 0.027 0.000 0.952 414 R CB -0.652 29.621 30.300 -0.045 0.000 0.854 414 R HN 0.402 nan 8.270 nan 0.000 0.436 415 S N 0.189 115.920 115.700 0.051 0.000 2.356 415 S HA -0.158 4.312 4.470 0.000 0.000 0.223 415 S C 1.906 176.561 174.600 0.091 0.000 1.032 415 S CA 1.345 59.565 58.200 0.032 0.000 1.005 415 S CB -0.261 62.898 63.200 -0.068 0.000 0.867 415 S HN 0.384 nan 8.310 nan 0.000 0.449 416 I N 0.652 121.305 120.570 0.137 0.000 2.315 416 I HA 0.014 4.184 4.170 0.000 0.000 0.248 416 I C 1.717 177.820 176.117 -0.023 0.000 1.117 416 I CA 1.201 62.536 61.300 0.060 0.000 1.404 416 I CB -0.568 37.435 38.000 0.005 0.000 1.071 416 I HN 0.310 nan 8.210 nan 0.000 0.419 417 F N 1.236 121.146 119.950 -0.066 0.000 2.095 417 F HA -0.229 4.298 4.527 0.000 0.000 0.298 417 F C 2.484 178.235 175.800 -0.081 0.000 1.104 417 F CA 2.063 59.996 58.000 -0.111 0.000 1.232 417 F CB -0.511 38.395 39.000 -0.157 0.000 0.987 417 F HN 0.139 nan 8.300 nan 0.000 0.475 418 E N -0.326 119.958 120.200 0.139 0.000 2.058 418 E HA -0.281 4.070 4.350 0.000 0.000 0.194 418 E C 2.162 178.786 176.600 0.041 0.000 0.997 418 E CA 1.480 57.918 56.400 0.064 0.000 0.801 418 E CB -0.367 29.352 29.700 0.032 0.000 0.746 418 E HN 0.499 nan 8.360 nan 0.000 0.450 419 E N 0.929 121.151 120.200 0.037 0.000 2.058 419 E HA -0.205 4.145 4.350 0.000 0.000 0.194 419 E C 2.144 178.758 176.600 0.025 0.000 0.997 419 E CA 0.938 57.357 56.400 0.031 0.000 0.801 419 E CB 0.002 29.729 29.700 0.045 0.000 0.746 419 E HN 0.213 nan 8.360 nan 0.000 0.450 420 L N 0.160 121.386 121.223 0.006 0.000 2.179 420 L HA -0.062 4.278 4.340 0.000 0.000 0.208 420 L C 2.694 179.576 176.870 0.020 0.000 1.096 420 L CA 1.533 56.379 54.840 0.011 0.000 0.779 420 L CB -0.227 41.804 42.059 -0.047 0.000 0.922 420 L HN 0.349 nan 8.230 nan 0.000 0.443 421 T N -5.188 109.375 114.554 0.015 0.000 2.990 421 T HA 0.070 4.420 4.350 0.000 0.000 0.249 421 T C 0.789 175.505 174.700 0.026 0.000 1.039 421 T CA -0.036 62.079 62.100 0.025 0.000 1.036 421 T CB 0.180 69.072 68.868 0.040 0.000 0.994 421 T HN 0.316 nan 8.240 nan 0.000 0.489 422 E N 0.739 120.954 120.200 0.026 0.000 2.660 422 E HA -0.164 4.186 4.350 0.000 0.000 0.260 422 E C -0.565 176.046 176.600 0.018 0.000 1.122 422 E CA 0.360 56.772 56.400 0.019 0.000 0.755 422 E CB -1.827 27.882 29.700 0.015 0.000 1.345 422 E HN 0.667 nan 8.360 nan 0.000 0.421 423 I N 0.773 121.357 120.570 0.022 0.000 2.392 423 I HA 0.249 4.419 4.170 0.000 0.000 0.295 423 I C -2.029 174.091 176.117 0.006 0.000 0.985 423 I CA -2.424 58.884 61.300 0.015 0.000 1.221 423 I CB 0.971 38.980 38.000 0.015 0.000 1.366 423 I HN -0.254 nan 8.210 nan 0.000 0.467 424 P HA 0.039 nan 4.420 nan 0.000 0.264 424 P C -1.038 176.243 177.300 -0.032 0.000 1.193 424 P CA 0.073 63.168 63.100 -0.008 0.000 0.763 424 P CB 0.448 32.148 31.700 -0.001 0.000 0.810 425 V N 3.241 123.128 119.914 -0.044 0.000 2.483 425 V HA 0.455 4.575 4.120 0.000 0.000 0.297 425 V C 0.066 176.112 176.094 -0.080 0.000 1.027 425 V CA -0.410 61.833 62.300 -0.095 0.000 0.855 425 V CB 1.787 33.538 31.823 -0.119 0.000 0.995 425 V HN 0.654 nan 8.190 nan 0.000 0.424 426 S N 3.866 119.513 115.700 -0.088 0.000 2.607 426 S HA 0.874 5.345 4.470 0.000 0.000 0.303 426 S C -0.907 173.638 174.600 -0.091 0.000 1.086 426 S CA -0.827 57.338 58.200 -0.058 0.000 0.995 426 S CB 2.169 65.362 63.200 -0.012 0.000 1.084 426 S HN 0.394 nan 8.310 nan 0.000 0.507 427 V N 2.072 121.956 119.914 -0.050 0.000 2.444 427 V HA 0.544 4.664 4.120 0.000 0.000 0.294 427 V C -0.603 175.542 176.094 0.085 0.000 1.022 427 V CA -0.513 61.756 62.300 -0.052 0.000 0.850 427 V CB 1.438 33.194 31.823 -0.112 0.000 0.992 427 V HN 0.915 nan 8.190 nan 0.000 0.426 428 E N 3.179 123.418 120.200 0.065 0.000 2.212 428 E HA 0.444 4.795 4.350 0.000 0.000 0.268 428 E C -1.078 175.601 176.600 0.132 0.000 0.902 428 E CA -1.053 55.407 56.400 0.099 0.000 0.779 428 E CB 3.147 32.825 29.700 -0.038 0.000 1.172 428 E HN 0.469 nan 8.360 nan 0.000 0.409 429 L N 2.258 123.475 121.223 -0.010 0.000 2.319 429 L HA 0.209 4.549 4.340 0.000 0.000 0.280 429 L C 1.182 178.008 176.870 -0.073 0.000 1.099 429 L CA 0.396 55.089 54.840 -0.246 0.000 0.828 429 L CB 0.914 42.655 42.059 -0.529 0.000 1.150 429 L HN 0.751 nan 8.230 nan 0.000 0.442 430 A N 3.135 125.925 122.820 -0.050 0.000 1.917 430 A HA -0.243 4.077 4.320 0.000 0.000 0.219 430 A C 2.200 179.823 177.584 0.065 0.000 1.182 430 A CA 2.330 54.380 52.037 0.021 0.000 0.633 430 A CB -0.962 18.059 19.000 0.037 0.000 0.819 430 A HN 0.970 nan 8.150 nan 0.000 0.448 431 S N -0.248 115.450 115.700 -0.003 0.000 2.368 431 S HA -0.195 4.275 4.470 0.000 0.000 0.224 431 S C 1.689 176.280 174.600 -0.015 0.000 1.029 431 S CA 1.594 59.787 58.200 -0.013 0.000 0.988 431 S CB -0.616 62.560 63.200 -0.040 0.000 0.838 431 S HN 0.593 nan 8.310 nan 0.000 0.462 432 D N 0.616 121.003 120.400 -0.021 0.000 2.117 432 D HA -0.109 4.531 4.640 0.000 0.000 0.198 432 D C 1.666 177.976 176.300 0.017 0.000 0.982 432 D CA 1.011 55.001 54.000 -0.017 0.000 0.828 432 D CB -0.451 40.329 40.800 -0.033 0.000 0.967 432 D HN 0.367 nan 8.370 nan 0.000 0.464 433 F N 0.794 120.678 119.950 -0.111 0.000 2.091 433 F HA -0.178 4.349 4.527 0.000 0.000 0.299 433 F C 1.861 177.526 175.800 -0.226 0.000 1.103 433 F CA 1.486 59.403 58.000 -0.137 0.000 1.228 433 F CB -0.378 38.548 39.000 -0.123 0.000 0.984 433 F HN 0.022 nan 8.300 nan 0.000 0.477 434 L N -0.128 121.004 121.223 -0.152 0.000 2.027 434 L HA -0.224 4.116 4.340 0.000 0.000 0.206 434 L C 2.272 178.987 176.870 -0.258 0.000 1.074 434 L CA 1.488 56.133 54.840 -0.324 0.000 0.745 434 L CB -0.907 41.074 42.059 -0.130 0.000 0.898 434 L HN 0.068 nan 8.230 nan 0.000 0.433 435 D N 0.226 120.539 120.400 -0.145 0.000 2.133 435 D HA -0.190 4.450 4.640 0.000 0.000 0.195 435 D C 2.211 178.436 176.300 -0.124 0.000 0.997 435 D CA 1.301 55.236 54.000 -0.108 0.000 0.840 435 D CB -0.211 40.549 40.800 -0.068 0.000 0.947 435 D HN 0.283 nan 8.370 nan 0.000 0.452 436 R N 0.249 120.658 120.500 -0.150 0.000 2.307 436 R HA 0.120 4.460 4.340 0.000 0.000 0.199 436 R C 0.180 176.369 176.300 -0.186 0.000 1.000 436 R CA -0.019 55.998 56.100 -0.138 0.000 1.023 436 R CB 0.041 30.274 30.300 -0.111 0.000 0.908 436 R HN 0.168 nan 8.270 nan 0.000 0.473 437 R N 0.830 121.155 120.500 -0.292 0.000 3.225 437 R HA -0.143 4.198 4.340 0.000 0.000 0.245 437 R C -0.250 175.903 176.300 -0.245 0.000 0.928 437 R CA 0.533 56.460 56.100 -0.288 0.000 0.632 437 R CB -2.109 28.140 30.300 -0.086 0.000 1.038 437 R HN 0.027 nan 8.270 nan 0.000 0.461 438 S N 1.248 116.663 115.700 -0.475 0.000 2.546 438 S HA 0.157 4.627 4.470 0.000 0.000 0.290 438 S C -1.729 172.798 174.600 -0.122 0.000 1.262 438 S CA -1.206 56.820 58.200 -0.289 0.000 1.083 438 S CB 0.526 63.539 63.200 -0.311 0.000 0.859 438 S HN 0.091 nan 8.310 nan 0.000 0.495 439 P HA 0.182 nan 4.420 nan 0.000 0.267 439 P C -1.106 176.070 177.300 -0.207 0.000 1.205 439 P CA -0.189 62.826 63.100 -0.141 0.000 0.765 439 P CB 0.594 32.324 31.700 0.051 0.000 0.828 440 V N 4.541 124.138 119.914 -0.527 0.000 2.789 440 V HA 0.584 4.704 4.120 0.000 0.000 0.311 440 V C -0.401 175.258 176.094 -0.726 0.000 1.073 440 V CA -0.264 61.860 62.300 -0.293 0.000 0.921 440 V CB 1.489 33.386 31.823 0.123 0.000 1.009 440 V HN 0.380 nan 8.190 nan 0.000 0.426 441 F N 1.504 121.499 119.950 0.076 0.000 2.692 441 F HA 0.524 5.051 4.527 0.000 0.000 0.320 441 F C 1.120 176.950 175.800 0.050 0.000 1.123 441 F CA -0.991 57.036 58.000 0.044 0.000 0.961 441 F CB 1.439 40.460 39.000 0.035 0.000 1.383 441 F HN 0.477 nan 8.300 nan 0.000 0.483 442 R N 0.604 121.258 120.500 0.257 0.000 2.139 442 R HA -0.176 4.165 4.340 0.000 0.000 0.243 442 R C 0.579 176.955 176.300 0.127 0.000 1.145 442 R CA 2.460 58.649 56.100 0.149 0.000 0.976 442 R CB -0.594 29.774 30.300 0.113 0.000 0.866 442 R HN 0.712 nan 8.270 nan 0.000 0.449 443 D N -0.401 120.086 120.400 0.145 0.000 2.328 443 D HA 0.015 4.655 4.640 0.000 0.000 0.226 443 D C -0.673 175.692 176.300 0.108 0.000 1.066 443 D CA -0.035 54.026 54.000 0.103 0.000 0.861 443 D CB -0.108 40.733 40.800 0.068 0.000 0.912 443 D HN 0.141 nan 8.370 nan 0.000 0.521 444 D N 0.189 120.669 120.400 0.132 0.000 2.168 444 D HA 0.259 4.899 4.640 0.000 0.000 0.246 444 D C -0.353 176.001 176.300 0.089 0.000 1.050 444 D CA -0.158 53.910 54.000 0.114 0.000 0.857 444 D CB 1.720 42.607 40.800 0.145 0.000 1.169 444 D HN -0.170 nan 8.370 nan 0.000 0.453 445 T N 1.784 116.373 114.554 0.059 0.000 2.743 445 T HA 0.294 4.644 4.350 0.000 0.000 0.292 445 T C -0.252 174.450 174.700 0.005 0.000 0.972 445 T CA -0.303 61.831 62.100 0.056 0.000 0.967 445 T CB 0.257 69.164 68.868 0.065 0.000 0.926 445 T HN 0.333 nan 8.240 nan 0.000 0.459 446 C N 4.423 123.737 119.300 0.023 0.000 2.264 446 C HA 0.600 5.060 4.460 0.000 0.000 0.324 446 C C 0.307 175.190 174.990 -0.179 0.000 1.267 446 C CA -0.918 58.024 59.018 -0.127 0.000 1.618 446 C CB -0.098 27.648 27.740 0.010 0.000 2.278 446 C HN 0.636 nan 8.230 nan 0.000 0.499 447 V N 4.593 124.286 119.914 -0.370 0.000 2.357 447 V HA 0.425 4.545 4.120 0.000 0.000 0.284 447 V C -0.547 175.290 176.094 -0.429 0.000 1.018 447 V CA -0.195 61.976 62.300 -0.214 0.000 0.841 447 V CB 0.639 32.412 31.823 -0.083 0.000 0.991 447 V HN 0.683 nan 8.190 nan 0.000 0.437 448 F N 3.949 123.857 119.950 -0.070 0.000 2.411 448 F HA 0.587 5.114 4.527 0.000 0.000 0.352 448 F C 0.136 175.903 175.800 -0.054 0.000 1.123 448 F CA -0.744 57.212 58.000 -0.074 0.000 1.044 448 F CB 1.794 40.748 39.000 -0.076 0.000 1.135 448 F HN 0.176 nan 8.300 nan 0.000 0.461 449 V N 2.686 122.645 119.914 0.075 0.000 2.398 449 V HA 0.682 4.802 4.120 0.000 0.000 0.286 449 V C -0.376 175.763 176.094 0.075 0.000 1.026 449 V CA -0.468 61.866 62.300 0.057 0.000 0.868 449 V CB 1.548 33.385 31.823 0.025 0.000 0.982 449 V HN 0.758 nan 8.190 nan 0.000 0.443 450 S N 2.837 118.577 115.700 0.066 0.000 2.562 450 S HA 0.280 4.750 4.470 0.000 0.000 0.274 450 S C 0.199 174.830 174.600 0.052 0.000 1.160 450 S CA -0.425 57.811 58.200 0.060 0.000 0.933 450 S CB 2.081 65.315 63.200 0.057 0.000 1.100 450 S HN 0.701 nan 8.310 nan 0.000 0.468 451 Q N 2.792 122.623 119.800 0.051 0.000 1.990 451 Q HA -0.064 4.277 4.340 0.000 0.000 0.200 451 Q C 1.951 177.971 176.000 0.033 0.000 0.980 451 Q CA 2.770 58.601 55.803 0.046 0.000 0.832 451 Q CB -0.719 28.047 28.738 0.047 0.000 0.897 451 Q HN 0.866 nan 8.270 nan 0.000 0.427 452 S N -1.284 114.430 115.700 0.023 0.000 2.436 452 S HA 0.069 4.539 4.470 0.000 0.000 0.228 452 S C 1.518 176.124 174.600 0.010 0.000 1.014 452 S CA 1.166 59.372 58.200 0.011 0.000 0.950 452 S CB -0.306 62.895 63.200 0.003 0.000 0.784 452 S HN 0.668 nan 8.310 nan 0.000 0.504 453 G N 1.036 109.845 108.800 0.016 0.000 2.166 453 G HA2 -0.232 3.729 3.960 0.000 0.000 0.260 453 G HA3 -0.232 3.729 3.960 0.000 0.000 0.260 453 G C 0.448 175.341 174.900 -0.011 0.000 0.986 453 G CA 0.595 45.698 45.100 0.006 0.000 0.683 453 G HN 0.563 nan 8.290 nan 0.000 0.527 454 E N -0.277 119.918 120.200 -0.008 0.000 2.641 454 E HA 0.097 4.448 4.350 0.000 0.000 0.224 454 E C 0.561 177.154 176.600 -0.011 0.000 0.951 454 E CA 0.205 56.597 56.400 -0.015 0.000 1.102 454 E CB 0.447 30.139 29.700 -0.014 0.000 1.091 454 E HN 0.386 nan 8.360 nan 0.000 0.507 455 T N 1.514 116.066 114.554 -0.003 0.000 2.888 455 T HA 0.179 4.529 4.350 0.000 0.000 0.301 455 T C 1.450 176.149 174.700 -0.002 0.000 1.001 455 T CA 0.512 62.612 62.100 0.001 0.000 1.147 455 T CB 1.483 70.357 68.868 0.010 0.000 0.931 455 T HN 0.123 nan 8.240 nan 0.000 0.541 456 A N 3.530 126.348 122.820 -0.003 0.000 1.883 456 A HA -0.140 4.180 4.320 0.000 0.000 0.217 456 A C 2.085 179.671 177.584 0.004 0.000 1.186 456 A CA 1.490 53.525 52.037 -0.004 0.000 0.624 456 A CB -0.406 18.592 19.000 -0.004 0.000 0.822 456 A HN 0.798 nan 8.150 nan 0.000 0.444 457 D N -0.273 120.132 120.400 0.009 0.000 2.144 457 D HA -0.059 4.582 4.640 0.000 0.000 0.200 457 D C 2.255 178.584 176.300 0.048 0.000 0.978 457 D CA 1.445 55.458 54.000 0.022 0.000 0.833 457 D CB -0.280 40.527 40.800 0.011 0.000 0.961 457 D HN 0.391 nan 8.370 nan 0.000 0.470 458 S N 0.425 116.153 115.700 0.047 0.000 2.368 458 S HA -0.047 4.423 4.470 0.000 0.000 0.224 458 S C 2.197 176.804 174.600 0.012 0.000 1.029 458 S CA 0.394 58.645 58.200 0.085 0.000 0.988 458 S CB -0.015 63.237 63.200 0.088 0.000 0.838 458 S HN 0.261 nan 8.310 nan 0.000 0.462 459 I N 1.357 121.911 120.570 -0.028 0.000 2.252 459 I HA -0.163 4.007 4.170 0.000 0.000 0.245 459 I C 1.972 178.061 176.117 -0.047 0.000 1.102 459 I CA 1.025 62.278 61.300 -0.077 0.000 1.385 459 I CB -0.352 37.614 38.000 -0.057 0.000 1.064 459 I HN 0.231 nan 8.210 nan 0.000 0.414 460 L N 0.443 121.672 121.223 0.009 0.000 2.046 460 L HA -0.183 4.157 4.340 0.000 0.000 0.208 460 L C 2.854 179.796 176.870 0.119 0.000 1.077 460 L CA 1.291 56.160 54.840 0.048 0.000 0.747 460 L CB -0.772 41.313 42.059 0.044 0.000 0.896 460 L HN 0.228 nan 8.230 nan 0.000 0.432 461 A N 0.078 122.993 122.820 0.158 0.000 1.902 461 A HA -0.216 4.104 4.320 0.000 0.000 0.217 461 A C 2.215 180.007 177.584 0.347 0.000 1.181 461 A CA 1.566 53.805 52.037 0.337 0.000 0.623 461 A CB -0.672 18.533 19.000 0.342 0.000 0.818 461 A HN 0.310 nan 8.150 nan 0.000 0.443 462 L N -0.329 120.872 121.223 -0.036 0.000 2.012 462 L HA -0.224 4.117 4.340 0.000 0.000 0.210 462 L C 2.431 179.238 176.870 -0.106 0.000 1.073 462 L CA 2.321 56.877 54.840 -0.472 0.000 0.748 462 L CB -0.735 40.819 42.059 -0.842 0.000 0.891 462 L HN 0.385 nan 8.230 nan 0.000 0.431 463 Q N -1.368 118.414 119.800 -0.030 0.000 2.084 463 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 463 Q C 2.218 178.279 176.000 0.100 0.000 0.978 463 Q CA 2.149 57.961 55.803 0.015 0.000 0.844 463 Q CB -0.848 27.900 28.738 0.018 0.000 0.898 463 Q HN 0.682 nan 8.270 nan 0.000 0.426 464 Y N 0.784 121.117 120.300 0.054 0.000 2.081 464 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 464 Y C 2.520 178.488 175.900 0.113 0.000 1.163 464 Y CA 1.861 60.012 58.100 0.085 0.000 1.135 464 Y CB -0.458 38.088 38.460 0.144 0.000 0.970 464 Y HN 0.135 nan 8.280 nan 0.000 0.498 465 C N 0.101 119.632 119.300 0.384 0.000 2.446 465 C HA -0.146 4.315 4.460 0.000 0.000 0.277 465 C C 2.802 177.872 174.990 0.133 0.000 1.275 465 C CA 1.004 60.194 59.018 0.286 0.000 1.727 465 C CB -1.478 26.534 27.740 0.454 0.000 2.010 465 C HN 0.612 nan 8.230 nan 0.000 0.486 466 L N 1.335 122.613 121.223 0.092 0.000 2.012 466 L HA -0.198 4.142 4.340 0.000 0.000 0.210 466 L C 2.853 179.744 176.870 0.035 0.000 1.073 466 L CA 2.223 57.099 54.840 0.060 0.000 0.748 466 L CB -0.881 41.165 42.059 -0.022 0.000 0.891 466 L HN 0.545 nan 8.230 nan 0.000 0.431 467 E N 0.192 120.385 120.200 -0.012 0.000 2.338 467 E HA -0.219 4.132 4.350 0.000 0.000 0.197 467 E C 1.872 178.430 176.600 -0.070 0.000 1.007 467 E CA 0.779 57.155 56.400 -0.040 0.000 0.849 467 E CB -0.115 29.549 29.700 -0.061 0.000 0.774 467 E HN 0.448 nan 8.360 nan 0.000 0.506 468 R N -0.203 120.237 120.500 -0.100 0.000 2.317 468 R HA 0.139 4.479 4.340 0.000 0.000 0.208 468 R C 0.939 177.228 176.300 -0.018 0.000 0.914 468 R CA 0.488 56.511 56.100 -0.127 0.000 1.060 468 R CB 0.602 30.727 30.300 -0.292 0.000 1.015 468 R HN 0.384 nan 8.270 nan 0.000 0.498 469 G N 0.291 109.113 108.800 0.036 0.000 2.159 469 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 469 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 469 G C 0.232 175.193 174.900 0.101 0.000 0.977 469 G CA 0.035 45.183 45.100 0.079 0.000 0.652 469 G HN 0.490 nan 8.290 nan 0.000 0.531 470 A N -0.301 122.589 122.820 0.116 0.000 2.407 470 A HA 0.674 4.994 4.320 0.000 0.000 0.248 470 A C 0.541 178.208 177.584 0.138 0.000 1.082 470 A CA 0.178 52.294 52.037 0.132 0.000 0.785 470 A CB 0.643 19.736 19.000 0.156 0.000 1.020 470 A HN 1.529 nan 8.150 nan 0.000 0.489 471 L N 2.271 123.534 121.223 0.067 0.000 2.380 471 L HA 0.491 4.832 4.340 0.000 0.000 0.273 471 L C 0.719 177.684 176.870 0.158 0.000 1.138 471 L CA 0.974 55.797 54.840 -0.028 0.000 0.832 471 L CB 0.762 42.816 42.059 -0.008 0.000 1.124 471 L HN 0.841 nan 8.230 nan 0.000 0.454 472 T N 2.414 117.175 114.554 0.346 0.000 2.887 472 T HA 0.807 5.157 4.350 0.000 0.000 0.288 472 T C -0.776 174.009 174.700 0.142 0.000 1.021 472 T CA -0.772 61.521 62.100 0.321 0.000 1.000 472 T CB 1.587 70.637 68.868 0.303 0.000 1.034 472 T HN 0.399 nan 8.240 nan 0.000 0.467 473 V N 1.549 121.541 119.914 0.130 0.000 2.623 473 V HA 0.785 4.905 4.120 0.000 0.000 0.304 473 V C 0.579 176.677 176.094 0.006 0.000 1.054 473 V CA -0.799 61.473 62.300 -0.046 0.000 0.882 473 V CB 1.862 33.644 31.823 -0.068 0.000 1.002 473 V HN 1.313 nan 8.190 nan 0.000 0.424 474 G N 4.240 112.975 108.800 -0.108 0.000 2.371 474 G HA2 0.714 4.674 3.960 0.000 0.000 0.326 474 G HA3 0.714 4.674 3.960 0.000 0.000 0.326 474 G C -0.840 173.986 174.900 -0.124 0.000 1.127 474 G CA -0.484 44.581 45.100 -0.058 0.000 0.885 474 G HN 0.478 nan 8.290 nan 0.000 0.477 475 I N 2.698 123.240 120.570 -0.047 0.000 2.464 475 I HA 0.308 4.478 4.170 0.000 0.000 0.277 475 I C -0.541 175.573 176.117 -0.006 0.000 1.040 475 I CA -0.576 60.694 61.300 -0.050 0.000 1.153 475 I CB 0.824 38.828 38.000 0.006 0.000 1.274 475 I HN 0.023 nan 8.210 nan 0.000 0.469 476 V N 5.687 125.594 119.914 -0.012 0.000 2.789 476 V HA 0.377 4.497 4.120 0.000 0.000 0.311 476 V C 0.709 176.871 176.094 0.113 0.000 1.073 476 V CA -0.575 61.756 62.300 0.051 0.000 0.921 476 V CB 2.476 34.331 31.823 0.053 0.000 1.009 476 V HN 0.612 nan 8.190 nan 0.000 0.426 477 N N 1.571 120.324 118.700 0.089 0.000 2.278 477 N HA -0.034 4.707 4.740 0.000 0.000 0.181 477 N C 1.167 176.712 175.510 0.058 0.000 1.023 477 N CA 1.123 54.219 53.050 0.077 0.000 0.862 477 N CB 0.223 38.739 38.487 0.048 0.000 1.003 477 N HN 0.634 nan 8.380 nan 0.000 0.431 478 S N 1.113 116.838 115.700 0.042 0.000 2.429 478 S HA 0.174 4.645 4.470 0.000 0.000 0.292 478 S C -0.247 174.339 174.600 -0.023 0.000 1.183 478 S CA -0.588 57.612 58.200 -0.001 0.000 1.088 478 S CB -0.421 62.777 63.200 -0.004 0.000 1.018 478 S HN 0.082 nan 8.310 nan 0.000 0.511 479 V N 5.689 125.506 119.914 -0.161 0.000 2.540 479 V HA 0.334 4.454 4.120 0.000 0.000 0.297 479 V C 1.696 177.693 176.094 -0.162 0.000 1.024 479 V CA 0.955 63.008 62.300 -0.411 0.000 1.105 479 V CB 0.083 31.583 31.823 -0.539 0.000 0.938 479 V HN 1.275 nan 8.190 nan 0.000 0.482 480 G N 3.855 112.631 108.800 -0.040 0.000 2.155 480 G HA2 -0.267 3.694 3.960 0.000 0.000 0.257 480 G HA3 -0.267 3.694 3.960 0.000 0.000 0.257 480 G C 0.395 175.295 174.900 0.001 0.000 0.983 480 G CA 0.381 45.482 45.100 0.002 0.000 0.676 480 G HN 1.209 nan 8.290 nan 0.000 0.528 481 S N -0.609 115.098 115.700 0.012 0.000 2.617 481 S HA 0.602 5.072 4.470 0.000 0.000 0.259 481 S C 1.666 176.258 174.600 -0.012 0.000 1.301 481 S CA 0.619 58.817 58.200 -0.002 0.000 0.984 481 S CB 1.332 64.533 63.200 0.003 0.000 0.954 481 S HN 0.619 nan 8.310 nan 0.000 0.572 482 S N 0.732 116.415 115.700 -0.028 0.000 2.359 482 S HA -0.118 4.352 4.470 0.000 0.000 0.224 482 S C 2.047 176.602 174.600 -0.075 0.000 1.035 482 S CA 1.487 59.657 58.200 -0.050 0.000 1.018 482 S CB -0.510 62.658 63.200 -0.052 0.000 0.876 482 S HN 0.608 nan 8.310 nan 0.000 0.448 483 M N 1.194 120.751 119.600 -0.073 0.000 2.175 483 M HA -0.003 4.477 4.480 0.000 0.000 0.264 483 M C 2.506 178.746 176.300 -0.101 0.000 1.063 483 M CA 1.085 56.319 55.300 -0.111 0.000 1.119 483 M CB -1.670 30.886 32.600 -0.074 0.000 1.377 483 M HN 0.390 nan 8.290 nan 0.000 0.415 484 S N 0.424 116.101 115.700 -0.039 0.000 2.356 484 S HA -0.116 4.354 4.470 0.000 0.000 0.223 484 S C 2.076 176.645 174.600 -0.051 0.000 1.032 484 S CA 1.122 59.310 58.200 -0.020 0.000 1.005 484 S CB 0.001 63.307 63.200 0.176 0.000 0.867 484 S HN 0.441 nan 8.310 nan 0.000 0.449 485 R N 0.292 120.769 120.500 -0.038 0.000 2.073 485 R HA -0.041 4.299 4.340 0.000 0.000 0.234 485 R C 2.688 178.925 176.300 -0.105 0.000 1.134 485 R CA 1.837 57.906 56.100 -0.053 0.000 0.952 485 R CB -0.348 29.927 30.300 -0.042 0.000 0.850 485 R HN 0.567 nan 8.270 nan 0.000 0.433 486 Q N 0.060 119.777 119.800 -0.138 0.000 2.331 486 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 486 Q C 0.332 176.169 176.000 -0.271 0.000 0.944 486 Q CA 0.795 56.484 55.803 -0.190 0.000 0.892 486 Q CB 0.425 29.050 28.738 -0.188 0.000 0.983 486 Q HN 0.361 nan 8.270 nan 0.000 0.482 487 T N -2.018 112.384 114.554 -0.254 0.000 2.898 487 T HA 0.050 4.400 4.350 0.000 0.000 0.301 487 T C 0.387 174.900 174.700 -0.313 0.000 1.049 487 T CA -0.353 61.587 62.100 -0.267 0.000 1.095 487 T CB 0.825 69.583 68.868 -0.183 0.000 0.976 487 T HN 0.163 nan 8.240 nan 0.000 0.539 488 H N 0.227 119.145 119.070 -0.253 0.000 2.353 488 H HA 0.138 4.694 4.556 0.000 0.000 0.300 488 H C 1.368 176.293 175.328 -0.671 0.000 1.090 488 H CA 1.748 57.562 56.048 -0.390 0.000 1.327 488 H CB -0.082 29.396 29.762 -0.473 0.000 1.383 488 H HN 0.952 nan 8.280 nan 0.000 0.508 489 C N -2.767 116.156 119.300 -0.630 0.000 3.336 489 C HA 0.923 5.383 4.460 0.000 0.000 0.339 489 C C 0.362 175.069 174.990 -0.472 0.000 1.468 489 C CA -0.108 58.489 59.018 -0.701 0.000 1.287 489 C CB 1.638 28.552 27.740 -1.376 0.000 1.682 489 C HN 0.618 nan 8.230 nan 0.000 0.451 490 G N -0.811 107.730 108.800 -0.432 0.000 2.317 490 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 490 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 490 G C -2.246 172.425 174.900 -0.381 0.000 1.287 490 G CA 0.121 44.980 45.100 -0.403 0.000 0.850 490 G HN 1.630 nan 8.290 nan 0.000 0.515 491 V N 0.786 120.485 119.914 -0.358 0.000 2.483 491 V HA 0.432 4.552 4.120 0.000 0.000 0.297 491 V C -0.636 175.313 176.094 -0.243 0.000 1.027 491 V CA -0.791 61.353 62.300 -0.260 0.000 0.855 491 V CB 1.301 33.010 31.823 -0.191 0.000 0.995 491 V HN 0.749 nan 8.190 nan 0.000 0.424 492 H N 4.498 123.532 119.070 -0.061 0.000 2.819 492 H HA 0.258 4.814 4.556 0.000 0.000 0.303 492 H C 1.435 176.747 175.328 -0.028 0.000 1.058 492 H CA -0.102 55.923 56.048 -0.039 0.000 1.471 492 H CB 1.082 30.826 29.762 -0.031 0.000 1.480 492 H HN 0.770 nan 8.280 nan 0.000 0.517 493 I N -0.529 120.100 120.570 0.099 0.000 2.830 493 I HA -0.108 4.063 4.170 0.000 0.000 0.263 493 I C -0.024 176.123 176.117 0.050 0.000 1.230 493 I CA 0.178 61.510 61.300 0.054 0.000 1.480 493 I CB 0.022 38.048 38.000 0.043 0.000 1.095 493 I HN 0.549 nan 8.210 nan 0.000 0.455 494 N N 1.039 119.774 118.700 0.059 0.000 2.754 494 N HA -0.207 4.533 4.740 0.000 0.000 0.248 494 N C 0.824 176.358 175.510 0.040 0.000 1.093 494 N CA 0.963 54.037 53.050 0.041 0.000 0.699 494 N CB -1.383 37.126 38.487 0.037 0.000 1.016 494 N HN 0.734 nan 8.380 nan 0.000 0.552 495 A N -0.340 122.504 122.820 0.040 0.000 2.123 495 A HA 0.489 4.809 4.320 0.000 0.000 0.214 495 A C 1.447 179.054 177.584 0.037 0.000 1.152 495 A CA 1.544 53.605 52.037 0.041 0.000 0.728 495 A CB -0.125 18.900 19.000 0.040 0.000 0.814 495 A HN 1.458 nan 8.150 nan 0.000 0.464 496 G N -1.291 107.527 108.800 0.029 0.000 2.756 496 G HA2 -0.019 3.941 3.960 0.000 0.000 0.678 496 G HA3 -0.019 3.941 3.960 0.000 0.000 0.678 496 G C -3.117 171.793 174.900 0.016 0.000 1.349 496 G CA -0.558 44.555 45.100 0.023 0.000 0.847 496 G HN 0.221 nan 8.290 nan 0.000 0.548 497 P HA 0.311 nan 4.420 nan 0.000 0.265 497 P C -0.341 176.956 177.300 -0.005 0.000 1.193 497 P CA 0.359 63.454 63.100 -0.008 0.000 0.765 497 P CB 0.805 32.493 31.700 -0.019 0.000 0.823 498 E N 2.379 122.568 120.200 -0.019 0.000 2.155 498 E HA 0.263 4.613 4.350 0.000 0.000 0.264 498 E C 0.037 176.598 176.600 -0.065 0.000 0.886 498 E CA -0.369 56.022 56.400 -0.015 0.000 0.752 498 E CB 0.580 30.284 29.700 0.007 0.000 1.133 498 E HN 0.274 nan 8.360 nan 0.000 0.414 499 I N 2.926 123.431 120.570 -0.107 0.000 3.339 499 I HA 0.170 4.340 4.170 0.000 0.000 0.285 499 I C 1.351 177.399 176.117 -0.116 0.000 1.201 499 I CA 0.134 61.289 61.300 -0.241 0.000 1.434 499 I CB 0.150 37.710 38.000 -0.734 0.000 1.152 499 I HN 0.532 nan 8.210 nan 0.000 0.443 500 G N 0.832 109.633 108.800 0.002 0.000 2.647 500 G HA2 0.170 4.130 3.960 0.000 0.000 0.234 500 G HA3 0.170 4.130 3.960 0.000 0.000 0.234 500 G C 1.278 176.182 174.900 0.007 0.000 1.252 500 G CA 0.458 45.583 45.100 0.041 0.000 0.846 500 G HN 0.215 nan 8.290 nan 0.000 0.589 501 V N -0.420 119.500 119.914 0.011 0.000 2.591 501 V HA 0.416 4.536 4.120 0.000 0.000 0.249 501 V C 1.445 177.544 176.094 0.009 0.000 1.053 501 V CA 1.477 63.781 62.300 0.006 0.000 1.068 501 V CB -0.931 30.899 31.823 0.012 0.000 0.689 501 V HN 1.029 nan 8.190 nan 0.000 0.462 502 A N 0.541 123.365 122.820 0.007 0.000 2.306 502 A HA 0.684 5.004 4.320 0.000 0.000 0.314 502 A C 0.205 177.800 177.584 0.017 0.000 1.164 502 A CA 0.129 52.171 52.037 0.010 0.000 0.822 502 A CB 1.125 20.125 19.000 -0.000 0.000 1.130 502 A HN 0.453 nan 8.150 nan 0.000 0.496 503 S N 0.430 116.147 115.700 0.028 0.000 2.523 503 S HA 0.458 4.928 4.470 0.000 0.000 0.275 503 S C 1.134 175.769 174.600 0.057 0.000 1.281 503 S CA 0.227 58.458 58.200 0.051 0.000 1.050 503 S CB 0.246 63.494 63.200 0.080 0.000 0.937 503 S HN 1.084 nan 8.310 nan 0.000 0.492 504 T N 2.799 117.390 114.554 0.063 0.000 3.447 504 T HA 0.187 4.537 4.350 0.000 0.000 0.218 504 T C 1.585 176.346 174.700 0.102 0.000 0.972 504 T CA 0.093 62.230 62.100 0.062 0.000 1.264 504 T CB -0.647 68.225 68.868 0.007 0.000 1.284 504 T HN 0.628 nan 8.240 nan 0.000 0.361 505 K N 2.098 122.534 120.400 0.059 0.000 2.209 505 K HA 0.266 4.586 4.320 0.000 0.000 0.204 505 K C 2.411 179.057 176.600 0.076 0.000 1.048 505 K CA 1.197 57.517 56.287 0.055 0.000 0.940 505 K CB -0.523 31.995 32.500 0.030 0.000 0.729 505 K HN 0.388 nan 8.250 nan 0.000 0.451 506 A N 0.833 123.708 122.820 0.091 0.000 1.968 506 A HA -0.120 4.200 4.320 0.000 0.000 0.217 506 A C 2.001 179.661 177.584 0.127 0.000 1.169 506 A CA 0.848 52.939 52.037 0.091 0.000 0.638 506 A CB -0.724 18.325 19.000 0.082 0.000 0.812 506 A HN 0.517 nan 8.150 nan 0.000 0.446 507 Y N 2.028 122.362 120.300 0.056 0.000 2.114 507 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 507 Y C 2.824 178.788 175.900 0.106 0.000 1.143 507 Y CA 2.611 60.764 58.100 0.088 0.000 1.135 507 Y CB -0.695 37.818 38.460 0.088 0.000 0.980 507 Y HN 0.417 nan 8.280 nan 0.000 0.499 508 T N -3.147 111.439 114.554 0.054 0.000 2.904 508 T HA -0.104 4.247 4.350 0.000 0.000 0.267 508 T C 2.089 176.733 174.700 -0.093 0.000 1.059 508 T CA 1.312 63.347 62.100 -0.109 0.000 1.137 508 T CB -0.715 68.124 68.868 -0.048 0.000 0.879 508 T HN 0.254 nan 8.240 nan 0.000 0.467 509 S N 1.520 117.210 115.700 -0.018 0.000 2.383 509 S HA -0.078 4.393 4.470 0.000 0.000 0.227 509 S C 2.287 176.895 174.600 0.013 0.000 1.026 509 S CA 0.922 59.123 58.200 0.002 0.000 0.981 509 S CB -0.341 62.874 63.200 0.025 0.000 0.818 509 S HN 0.585 nan 8.310 nan 0.000 0.472 510 Q N -0.480 119.327 119.800 0.012 0.000 2.050 510 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 510 Q C 1.961 177.988 176.000 0.045 0.000 0.980 510 Q CA 1.640 57.458 55.803 0.025 0.000 0.840 510 Q CB -0.344 28.404 28.738 0.016 0.000 0.898 510 Q HN 0.588 nan 8.270 nan 0.000 0.424 511 Y N 1.332 121.502 120.300 -0.216 0.000 2.081 511 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 511 Y C 1.849 177.684 175.900 -0.108 0.000 1.163 511 Y CA 1.406 59.374 58.100 -0.220 0.000 1.135 511 Y CB -0.508 37.691 38.460 -0.435 0.000 0.970 511 Y HN 0.057 nan 8.280 nan 0.000 0.498 512 I N 0.014 120.663 120.570 0.131 0.000 2.208 512 I HA -0.347 3.823 4.170 0.000 0.000 0.245 512 I C 2.678 178.835 176.117 0.067 0.000 1.097 512 I CA 1.394 62.732 61.300 0.063 0.000 1.363 512 I CB -0.788 37.204 38.000 -0.012 0.000 1.051 512 I HN 0.280 nan 8.210 nan 0.000 0.413 513 A N 0.664 123.522 122.820 0.064 0.000 1.933 513 A HA -0.163 4.157 4.320 0.000 0.000 0.218 513 A C 2.298 179.964 177.584 0.138 0.000 1.175 513 A CA 1.437 53.514 52.037 0.067 0.000 0.628 513 A CB -0.806 18.221 19.000 0.045 0.000 0.814 513 A HN 0.387 nan 8.150 nan 0.000 0.444 514 L N -0.721 120.608 121.223 0.177 0.000 2.056 514 L HA -0.149 4.191 4.340 0.000 0.000 0.207 514 L C 2.535 179.469 176.870 0.106 0.000 1.078 514 L CA 0.984 56.009 54.840 0.308 0.000 0.749 514 L CB -0.476 41.753 42.059 0.282 0.000 0.901 514 L HN 0.245 nan 8.230 nan 0.000 0.433 515 V N -0.323 119.606 119.914 0.025 0.000 2.332 515 V HA -0.344 3.776 4.120 0.000 0.000 0.248 515 V C 2.487 178.496 176.094 -0.141 0.000 1.055 515 V CA 1.951 64.186 62.300 -0.108 0.000 1.038 515 V CB -0.419 31.401 31.823 -0.006 0.000 0.651 515 V HN 0.404 nan 8.190 nan 0.000 0.450 516 M N -1.372 118.207 119.600 -0.035 0.000 2.117 516 M HA -0.167 4.313 4.480 0.000 0.000 0.262 516 M C 2.215 178.539 176.300 0.040 0.000 1.065 516 M CA 1.907 57.191 55.300 -0.027 0.000 1.114 516 M CB -0.519 32.077 32.600 -0.006 0.000 1.361 516 M HN 0.426 nan 8.290 nan 0.000 0.408 517 F N 1.559 121.456 119.950 -0.088 0.000 2.095 517 F HA -0.159 4.368 4.527 0.000 0.000 0.298 517 F C 2.426 178.121 175.800 -0.175 0.000 1.104 517 F CA 1.411 59.397 58.000 -0.024 0.000 1.232 517 F CB -0.983 38.116 39.000 0.165 0.000 0.987 517 F HN 0.073 nan 8.300 nan 0.000 0.475 518 A N 0.748 123.175 122.820 -0.655 0.000 1.908 518 A HA -0.172 4.149 4.320 0.000 0.000 0.218 518 A C 2.436 179.763 177.584 -0.428 0.000 1.181 518 A CA 1.896 53.331 52.037 -1.003 0.000 0.627 518 A CB -1.236 16.904 19.000 -1.433 0.000 0.818 518 A HN 0.480 nan 8.150 nan 0.000 0.445 519 L N -0.464 120.554 121.223 -0.341 0.000 2.046 519 L HA -0.182 4.159 4.340 0.000 0.000 0.208 519 L C 2.873 179.751 176.870 0.013 0.000 1.077 519 L CA 1.532 56.175 54.840 -0.329 0.000 0.747 519 L CB -0.521 41.301 42.059 -0.394 0.000 0.896 519 L HN 0.325 nan 8.230 nan 0.000 0.432 520 S N 0.078 115.801 115.700 0.038 0.000 2.368 520 S HA -0.126 4.345 4.470 0.000 0.000 0.225 520 S C 1.974 176.655 174.600 0.136 0.000 1.030 520 S CA 1.169 59.444 58.200 0.124 0.000 0.999 520 S CB -0.340 62.967 63.200 0.178 0.000 0.844 520 S HN 0.292 nan 8.310 nan 0.000 0.459 521 L N 1.640 122.925 121.223 0.104 0.000 2.191 521 L HA -0.071 4.269 4.340 0.000 0.000 0.212 521 L C 1.776 178.686 176.870 0.066 0.000 1.103 521 L CA 1.175 56.061 54.840 0.077 0.000 0.769 521 L CB -0.433 41.618 42.059 -0.012 0.000 0.908 521 L HN 0.375 nan 8.230 nan 0.000 0.438 522 S N -1.775 113.983 115.700 0.097 0.000 2.601 522 S HA 0.052 4.523 4.470 0.000 0.000 0.244 522 S C 1.013 175.643 174.600 0.050 0.000 1.001 522 S CA -0.276 57.991 58.200 0.112 0.000 0.984 522 S CB -0.382 62.929 63.200 0.185 0.000 0.842 522 S HN 0.442 nan 8.310 nan 0.000 0.474 523 N N 1.346 120.089 118.700 0.072 0.000 2.461 523 N HA -0.004 4.736 4.740 0.000 0.000 0.188 523 N C 0.370 175.826 175.510 -0.090 0.000 1.134 523 N CA 0.558 53.596 53.050 -0.021 0.000 0.878 523 N CB -0.279 38.260 38.487 0.086 0.000 0.972 523 N HN 0.428 nan 8.380 nan 0.000 0.456 524 D N -0.827 119.535 120.400 -0.063 0.000 2.395 524 D HA 0.083 4.723 4.640 0.000 0.000 0.213 524 D C -0.746 175.513 176.300 -0.068 0.000 1.110 524 D CA -0.186 53.783 54.000 -0.052 0.000 0.835 524 D CB 0.231 41.020 40.800 -0.018 0.000 0.965 524 D HN 0.145 nan 8.370 nan 0.000 0.505 525 S N 0.130 115.765 115.700 -0.108 0.000 2.422 525 S HA 0.283 4.753 4.470 0.000 0.000 0.298 525 S C 1.488 176.023 174.600 -0.109 0.000 1.118 525 S CA -0.689 57.457 58.200 -0.089 0.000 1.083 525 S CB 0.281 63.437 63.200 -0.074 0.000 0.971 525 S HN 0.168 nan 8.310 nan 0.000 0.478 526 I N 4.318 124.846 120.570 -0.069 0.000 2.163 526 I HA -0.185 3.985 4.170 0.000 0.000 0.243 526 I C 2.652 178.736 176.117 -0.054 0.000 1.085 526 I CA 1.647 62.911 61.300 -0.060 0.000 1.347 526 I CB -0.556 37.421 38.000 -0.037 0.000 1.044 526 I HN 0.824 nan 8.210 nan 0.000 0.408 527 S N 0.525 116.202 115.700 -0.040 0.000 2.469 527 S HA -0.134 4.336 4.470 0.000 0.000 0.238 527 S C 1.920 176.506 174.600 -0.022 0.000 0.998 527 S CA 0.797 58.983 58.200 -0.024 0.000 0.957 527 S CB -0.278 62.915 63.200 -0.013 0.000 0.764 527 S HN 0.310 nan 8.310 nan 0.000 0.514 528 R N 0.607 121.077 120.500 -0.052 0.000 2.300 528 R HA 0.394 4.734 4.340 0.000 0.000 0.199 528 R C 1.932 178.201 176.300 -0.051 0.000 0.920 528 R CA 0.307 56.387 56.100 -0.033 0.000 1.046 528 R CB -0.230 30.032 30.300 -0.063 0.000 0.984 528 R HN 0.270 nan 8.270 nan 0.000 0.493 529 K N -0.101 120.243 120.400 -0.093 0.000 2.032 529 K HA -0.042 4.278 4.320 0.000 0.000 0.209 529 K C 1.783 178.396 176.600 0.021 0.000 1.048 529 K CA 1.899 58.138 56.287 -0.079 0.000 0.927 529 K CB -0.801 31.660 32.500 -0.064 0.000 0.712 529 K HN 0.225 nan 8.250 nan 0.000 0.441 530 G N -0.002 108.812 108.800 0.023 0.000 2.418 530 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 530 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 530 G C 1.677 176.614 174.900 0.061 0.000 1.158 530 G CA 1.057 46.179 45.100 0.038 0.000 0.771 530 G HN 0.267 nan 8.290 nan 0.000 0.545 531 R N 0.138 120.684 120.500 0.077 0.000 2.081 531 R HA -0.039 4.301 4.340 0.000 0.000 0.235 531 R C 2.256 178.623 176.300 0.112 0.000 1.131 531 R CA 1.626 57.778 56.100 0.086 0.000 0.960 531 R CB -1.097 29.256 30.300 0.089 0.000 0.856 531 R HN 0.587 nan 8.270 nan 0.000 0.436 532 H N -0.218 118.846 119.070 -0.010 0.000 2.319 532 H HA -0.113 4.443 4.556 0.000 0.000 0.299 532 H C 1.804 177.131 175.328 -0.001 0.000 1.092 532 H CA 1.913 57.953 56.048 -0.013 0.000 1.302 532 H CB 0.208 29.960 29.762 -0.016 0.000 1.373 532 H HN 0.426 nan 8.280 nan 0.000 0.497 533 E N 0.444 120.730 120.200 0.144 0.000 2.077 533 E HA -0.173 4.177 4.350 0.000 0.000 0.193 533 E C 2.267 178.902 176.600 0.059 0.000 0.989 533 E CA 0.781 57.233 56.400 0.086 0.000 0.800 533 E CB 0.019 29.758 29.700 0.065 0.000 0.746 533 E HN 0.503 nan 8.360 nan 0.000 0.452 534 E N 0.871 121.099 120.200 0.047 0.000 2.058 534 E HA -0.229 4.121 4.350 0.000 0.000 0.194 534 E C 2.058 178.665 176.600 0.013 0.000 0.997 534 E CA 1.148 57.563 56.400 0.025 0.000 0.801 534 E CB -0.060 29.652 29.700 0.020 0.000 0.746 534 E HN 0.247 nan 8.360 nan 0.000 0.450 535 I N 0.672 121.243 120.570 0.001 0.000 2.202 535 I HA -0.250 3.921 4.170 0.000 0.000 0.242 535 I C 2.462 178.582 176.117 0.004 0.000 1.091 535 I CA 0.840 62.125 61.300 -0.025 0.000 1.368 535 I CB -0.167 37.786 38.000 -0.078 0.000 1.058 535 I HN 0.183 nan 8.210 nan 0.000 0.410 536 I N 0.512 121.098 120.570 0.027 0.000 2.226 536 I HA -0.257 3.913 4.170 0.000 0.000 0.245 536 I C 2.432 178.654 176.117 0.176 0.000 1.100 536 I CA 1.101 62.461 61.300 0.100 0.000 1.374 536 I CB -0.334 37.716 38.000 0.083 0.000 1.057 536 I HN 0.146 nan 8.210 nan 0.000 0.413 537 K N 0.939 121.403 120.400 0.106 0.000 2.097 537 K HA -0.068 4.252 4.320 0.000 0.000 0.206 537 K C 2.087 178.690 176.600 0.006 0.000 1.049 537 K CA 1.352 57.677 56.287 0.064 0.000 0.933 537 K CB -1.007 31.516 32.500 0.039 0.000 0.717 537 K HN 0.412 nan 8.250 nan 0.000 0.442 538 G N 1.668 110.471 108.800 0.005 0.000 2.459 538 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 538 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 538 G C 1.705 176.588 174.900 -0.027 0.000 1.183 538 G CA 0.684 45.771 45.100 -0.022 0.000 0.776 538 G HN 0.188 nan 8.290 nan 0.000 0.552 539 L N 0.074 121.307 121.223 0.016 0.000 2.043 539 L HA -0.223 4.117 4.340 0.000 0.000 0.212 539 L C 3.011 179.878 176.870 -0.004 0.000 1.075 539 L CA 1.798 56.665 54.840 0.046 0.000 0.752 539 L CB -0.475 41.671 42.059 0.144 0.000 0.891 539 L HN 0.352 nan 8.230 nan 0.000 0.432 540 Q N -0.060 119.662 119.800 -0.130 0.000 2.181 540 Q HA -0.220 4.121 4.340 0.000 0.000 0.205 540 Q C 1.779 177.590 176.000 -0.315 0.000 0.980 540 Q CA 1.315 56.734 55.803 -0.640 0.000 0.862 540 Q CB 0.237 28.401 28.738 -0.958 0.000 0.905 540 Q HN 0.248 nan 8.270 nan 0.000 0.429 541 K N 0.065 120.365 120.400 -0.168 0.000 2.361 541 K HA 0.050 4.371 4.320 0.000 0.000 0.196 541 K C 1.831 178.389 176.600 -0.070 0.000 1.039 541 K CA 0.100 56.323 56.287 -0.105 0.000 1.001 541 K CB 0.107 32.559 32.500 -0.079 0.000 0.795 541 K HN 0.258 nan 8.250 nan 0.000 0.495 542 I N 1.779 122.311 120.570 -0.064 0.000 2.163 542 I HA -0.202 3.969 4.170 0.000 0.000 0.243 542 I C -0.830 175.269 176.117 -0.031 0.000 1.085 542 I CA 1.377 62.645 61.300 -0.054 0.000 1.347 542 I CB -1.978 35.980 38.000 -0.070 0.000 1.044 542 I HN -0.010 nan 8.210 nan 0.000 0.408 543 P HA -0.190 nan 4.420 nan 0.000 0.215 543 P C 1.518 178.816 177.300 -0.003 0.000 1.153 543 P CA 1.604 64.722 63.100 0.030 0.000 0.853 543 P CB -0.172 31.599 31.700 0.118 0.000 0.788 544 E N 0.036 120.226 120.200 -0.017 0.000 2.152 544 E HA -0.211 4.140 4.350 0.000 0.000 0.192 544 E C 1.915 178.500 176.600 -0.025 0.000 0.983 544 E CA 0.903 57.288 56.400 -0.025 0.000 0.818 544 E CB -0.871 28.809 29.700 -0.034 0.000 0.758 544 E HN 0.297 nan 8.360 nan 0.000 0.467 545 Q N 0.580 120.361 119.800 -0.031 0.000 2.167 545 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 545 Q C 2.326 178.306 176.000 -0.033 0.000 0.970 545 Q CA 1.229 57.014 55.803 -0.031 0.000 0.855 545 Q CB -0.075 28.640 28.738 -0.038 0.000 0.911 545 Q HN 0.417 nan 8.270 nan 0.000 0.438 546 I N 0.777 121.324 120.570 -0.038 0.000 2.226 546 I HA -0.313 3.857 4.170 0.000 0.000 0.245 546 I C 2.124 178.212 176.117 -0.049 0.000 1.100 546 I CA 1.256 62.527 61.300 -0.049 0.000 1.374 546 I CB -0.249 37.720 38.000 -0.051 0.000 1.057 546 I HN 0.148 nan 8.210 nan 0.000 0.413 547 K N 0.469 120.853 120.400 -0.026 0.000 2.074 547 K HA -0.257 4.063 4.320 0.000 0.000 0.209 547 K C 2.177 178.778 176.600 0.001 0.000 1.048 547 K CA 1.615 57.901 56.287 -0.003 0.000 0.926 547 K CB -0.201 32.304 32.500 0.009 0.000 0.713 547 K HN 0.425 nan 8.250 nan 0.000 0.444 548 Q N 0.210 120.006 119.800 -0.006 0.000 2.050 548 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 548 Q C 2.184 178.182 176.000 -0.003 0.000 0.980 548 Q CA 1.466 57.268 55.803 -0.000 0.000 0.840 548 Q CB -0.067 28.668 28.738 -0.005 0.000 0.898 548 Q HN 0.120 nan 8.270 nan 0.000 0.424 549 V N 1.267 121.170 119.914 -0.018 0.000 2.407 549 V HA -0.255 3.865 4.120 0.000 0.000 0.248 549 V C 2.186 178.258 176.094 -0.036 0.000 1.055 549 V CA 1.444 63.731 62.300 -0.022 0.000 1.049 549 V CB -0.556 31.250 31.823 -0.029 0.000 0.662 549 V HN 0.360 nan 8.190 nan 0.000 0.455 550 L N -0.280 120.898 121.223 -0.076 0.000 2.187 550 L HA -0.200 4.140 4.340 0.000 0.000 0.213 550 L C 2.420 179.317 176.870 0.046 0.000 1.100 550 L CA 1.466 56.226 54.840 -0.134 0.000 0.765 550 L CB -0.635 41.271 42.059 -0.255 0.000 0.904 550 L HN 0.334 nan 8.230 nan 0.000 0.437 551 K N 0.139 120.577 120.400 0.064 0.000 2.519 551 K HA -0.122 4.198 4.320 0.000 0.000 0.196 551 K C 1.776 178.413 176.600 0.061 0.000 1.041 551 K CA 0.755 57.090 56.287 0.080 0.000 0.954 551 K CB -0.137 32.392 32.500 0.050 0.000 0.774 551 K HN 0.378 nan 8.250 nan 0.000 0.480 552 L N 0.676 121.927 121.223 0.047 0.000 2.478 552 L HA -0.084 4.256 4.340 0.000 0.000 0.223 552 L C 2.367 179.272 176.870 0.058 0.000 1.140 552 L CA 0.524 55.388 54.840 0.040 0.000 0.842 552 L CB -0.282 41.795 42.059 0.030 0.000 0.953 552 L HN 0.277 nan 8.230 nan 0.000 0.452 553 E N 0.793 121.061 120.200 0.113 0.000 2.097 553 E HA -0.279 4.071 4.350 0.000 0.000 0.196 553 E C 1.740 178.342 176.600 0.004 0.000 1.000 553 E CA 1.632 58.122 56.400 0.151 0.000 0.804 553 E CB 0.162 30.084 29.700 0.369 0.000 0.740 553 E HN 0.462 nan 8.360 nan 0.000 0.454 554 N N 0.783 119.477 118.700 -0.009 0.000 2.069 554 N HA -0.180 4.560 4.740 0.000 0.000 0.191 554 N C 1.620 177.078 175.510 -0.086 0.000 1.031 554 N CA 1.278 54.279 53.050 -0.081 0.000 0.852 554 N CB -0.316 38.141 38.487 -0.051 0.000 1.018 554 N HN 0.147 nan 8.380 nan 0.000 0.423 555 K N 0.593 120.967 120.400 -0.043 0.000 2.044 555 K HA -0.076 4.244 4.320 0.000 0.000 0.210 555 K C 1.996 178.571 176.600 -0.042 0.000 1.049 555 K CA 1.144 57.408 56.287 -0.039 0.000 0.927 555 K CB -0.221 32.268 32.500 -0.019 0.000 0.713 555 K HN 0.109 nan 8.250 nan 0.000 0.443 556 I N 1.001 121.558 120.570 -0.022 0.000 2.163 556 I HA -0.329 3.842 4.170 0.000 0.000 0.243 556 I C 2.276 178.365 176.117 -0.046 0.000 1.085 556 I CA 1.471 62.776 61.300 0.007 0.000 1.347 556 I CB -0.198 37.856 38.000 0.090 0.000 1.044 556 I HN 0.183 nan 8.210 nan 0.000 0.408 557 K N 0.509 120.788 120.400 -0.201 0.000 2.044 557 K HA -0.237 4.083 4.320 0.000 0.000 0.210 557 K C 1.769 178.253 176.600 -0.194 0.000 1.049 557 K CA 1.958 58.016 56.287 -0.380 0.000 0.927 557 K CB -0.249 31.849 32.500 -0.670 0.000 0.713 557 K HN 0.294 nan 8.250 nan 0.000 0.443 558 D N 0.736 121.051 120.400 -0.142 0.000 2.097 558 D HA -0.151 4.489 4.640 0.000 0.000 0.195 558 D C 1.841 178.110 176.300 -0.052 0.000 0.989 558 D CA 0.776 54.723 54.000 -0.089 0.000 0.827 558 D CB -0.257 40.499 40.800 -0.073 0.000 0.966 558 D HN 0.008 nan 8.370 nan 0.000 0.456 559 L N 0.628 121.827 121.223 -0.038 0.000 2.042 559 L HA -0.152 4.188 4.340 0.000 0.000 0.210 559 L C 2.126 178.998 176.870 0.004 0.000 1.076 559 L CA 1.544 56.375 54.840 -0.014 0.000 0.749 559 L CB -0.471 41.584 42.059 -0.005 0.000 0.893 559 L HN 0.061 nan 8.230 nan 0.000 0.432 560 C N 0.015 119.325 119.300 0.018 0.000 2.432 560 C HA -0.030 4.430 4.460 0.000 0.000 0.282 560 C C 2.260 177.271 174.990 0.034 0.000 1.388 560 C CA 0.491 59.540 59.018 0.052 0.000 1.777 560 C CB -1.489 26.329 27.740 0.131 0.000 1.882 560 C HN 0.588 nan 8.230 nan 0.000 0.520 561 N N 0.835 119.536 118.700 0.002 0.000 2.467 561 N HA 0.045 4.785 4.740 0.000 0.000 0.184 561 N C 0.866 176.376 175.510 -0.001 0.000 1.106 561 N CA 0.319 53.367 53.050 -0.002 0.000 0.892 561 N CB 0.074 38.544 38.487 -0.028 0.000 0.969 561 N HN 0.410 nan 8.380 nan 0.000 0.454 562 S N 0.019 115.718 115.700 -0.001 0.000 2.625 562 S HA 0.090 4.560 4.470 0.000 0.000 0.262 562 S C 1.498 176.101 174.600 0.006 0.000 1.223 562 S CA -0.503 57.697 58.200 -0.001 0.000 0.993 562 S CB 0.665 63.863 63.200 -0.003 0.000 1.051 562 S HN 0.249 nan 8.310 nan 0.000 0.562 563 S N 0.900 116.603 115.700 0.005 0.000 2.461 563 S HA -0.140 4.330 4.470 0.000 0.000 0.246 563 S C 1.614 176.223 174.600 0.015 0.000 1.007 563 S CA 0.712 58.917 58.200 0.010 0.000 0.976 563 S CB -0.492 62.713 63.200 0.008 0.000 0.763 563 S HN 0.536 nan 8.310 nan 0.000 0.508 564 L N 1.733 122.965 121.223 0.015 0.000 2.056 564 L HA -0.130 4.211 4.340 0.000 0.000 0.207 564 L C 2.271 179.157 176.870 0.026 0.000 1.078 564 L CA 1.516 56.368 54.840 0.020 0.000 0.749 564 L CB -0.692 41.379 42.059 0.019 0.000 0.901 564 L HN 0.416 nan 8.230 nan 0.000 0.433 565 N N -0.428 118.288 118.700 0.027 0.000 2.205 565 N HA -0.221 4.519 4.740 0.000 0.000 0.186 565 N C 1.155 176.683 175.510 0.030 0.000 1.015 565 N CA 1.278 54.346 53.050 0.031 0.000 0.862 565 N CB 0.197 38.703 38.487 0.031 0.000 0.986 565 N HN 0.366 nan 8.380 nan 0.000 0.429 566 D N 0.225 120.640 120.400 0.026 0.000 2.194 566 D HA -0.061 4.579 4.640 0.000 0.000 0.204 566 D C 0.609 176.927 176.300 0.030 0.000 0.964 566 D CA 0.744 54.759 54.000 0.026 0.000 0.846 566 D CB 0.029 40.841 40.800 0.021 0.000 0.962 566 D HN 0.389 nan 8.370 nan 0.000 0.490 567 Q N 0.250 120.069 119.800 0.031 0.000 2.382 567 Q HA 0.155 4.495 4.340 0.000 0.000 0.229 567 Q C 0.725 176.752 176.000 0.047 0.000 1.006 567 Q CA -0.003 55.822 55.803 0.036 0.000 0.916 567 Q CB 1.034 29.792 28.738 0.035 0.000 1.235 567 Q HN -0.113 nan 8.270 nan 0.000 0.512 568 K N -0.230 120.202 120.400 0.054 0.000 2.358 568 K HA 0.218 4.539 4.320 0.000 0.000 0.200 568 K C -0.242 176.419 176.600 0.101 0.000 1.030 568 K CA 0.061 56.389 56.287 0.070 0.000 1.097 568 K CB 0.958 33.493 32.500 0.059 0.000 0.862 568 K HN 0.247 nan 8.250 nan 0.000 0.534 569 S N 0.514 116.270 115.700 0.094 0.000 2.550 569 S HA 0.579 5.050 4.470 0.000 0.000 0.270 569 S C -2.116 172.523 174.600 0.064 0.000 1.145 569 S CA -0.750 57.522 58.200 0.120 0.000 0.852 569 S CB 1.290 64.604 63.200 0.190 0.000 1.119 569 S HN 0.177 nan 8.310 nan 0.000 0.465 570 L N 3.882 125.120 121.223 0.024 0.000 2.470 570 L HA 0.637 4.977 4.340 0.000 0.000 0.268 570 L C -1.783 175.077 176.870 -0.017 0.000 0.964 570 L CA -0.636 54.207 54.840 0.006 0.000 0.839 570 L CB 1.229 43.288 42.059 0.001 0.000 1.276 570 L HN 0.619 nan 8.230 nan 0.000 0.403 571 L N 5.243 126.469 121.223 0.006 0.000 2.309 571 L HA 0.513 4.854 4.340 0.000 0.000 0.282 571 L C -1.058 175.821 176.870 0.015 0.000 1.036 571 L CA -0.767 54.082 54.840 0.015 0.000 0.806 571 L CB 1.707 43.790 42.059 0.039 0.000 1.220 571 L HN 0.503 nan 8.230 nan 0.000 0.429 572 L N 4.366 125.613 121.223 0.039 0.000 2.341 572 L HA 0.523 4.864 4.340 0.000 0.000 0.278 572 L C -0.503 176.455 176.870 0.146 0.000 1.005 572 L CA -0.037 54.850 54.840 0.078 0.000 0.818 572 L CB 1.808 43.955 42.059 0.147 0.000 1.259 572 L HN 0.380 nan 8.230 nan 0.000 0.418 573 L N 2.831 124.148 121.223 0.156 0.000 2.296 573 L HA 0.923 5.263 4.340 0.000 0.000 0.286 573 L C 0.328 177.414 176.870 0.360 0.000 1.023 573 L CA -0.297 54.666 54.840 0.205 0.000 0.812 573 L CB 1.635 43.768 42.059 0.124 0.000 1.223 573 L HN 0.734 nan 8.230 nan 0.000 0.421 574 G N 2.401 111.427 108.800 0.377 0.000 2.704 574 G HA2 0.714 4.674 3.960 0.000 0.000 0.293 574 G HA3 0.714 4.674 3.960 0.000 0.000 0.293 574 G C -2.005 173.091 174.900 0.326 0.000 1.421 574 G CA -0.602 44.739 45.100 0.402 0.000 0.870 574 G HN 0.525 nan 8.290 nan 0.000 0.492 575 R N -0.174 120.483 120.500 0.263 0.000 2.799 575 R HA 0.665 5.006 4.340 0.000 0.000 0.270 575 R C 0.794 177.191 176.300 0.162 0.000 1.010 575 R CA 0.643 56.797 56.100 0.091 0.000 0.916 575 R CB 1.624 31.892 30.300 -0.054 0.000 1.228 575 R HN 2.123 nan 8.270 nan 0.000 0.469 576 G N 1.422 110.197 108.800 -0.042 0.000 2.574 576 G HA2 -0.407 3.553 3.960 0.000 0.000 0.286 576 G HA3 -0.407 3.553 3.960 0.000 0.000 0.286 576 G C 0.233 175.198 174.900 0.108 0.000 1.212 576 G CA 0.682 45.812 45.100 0.051 0.000 0.979 576 G HN 0.651 nan 8.290 nan 0.000 0.557 577 Y N 1.033 121.437 120.300 0.173 0.000 2.298 577 Y HA -0.078 4.472 4.550 0.000 0.000 0.287 577 Y C 3.148 179.080 175.900 0.053 0.000 1.164 577 Y CA 2.237 60.395 58.100 0.096 0.000 1.229 577 Y CB -0.009 38.507 38.460 0.093 0.000 0.977 577 Y HN 0.321 nan 8.280 nan 0.000 0.538 578 Q N -1.632 118.298 119.800 0.216 0.000 2.319 578 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 578 Q C 1.781 177.741 176.000 -0.067 0.000 0.896 578 Q CA 0.028 55.815 55.803 -0.027 0.000 0.942 578 Q CB -0.512 28.204 28.738 -0.037 0.000 1.083 578 Q HN 0.483 nan 8.270 nan 0.000 0.510 579 F N 1.663 121.576 119.950 -0.062 0.000 2.113 579 F HA -0.123 4.405 4.527 0.000 0.000 0.297 579 F C 2.023 177.748 175.800 -0.125 0.000 1.103 579 F CA 1.276 59.232 58.000 -0.073 0.000 1.248 579 F CB -0.331 38.637 39.000 -0.054 0.000 0.999 579 F HN 0.092 nan 8.300 nan 0.000 0.475 580 A N -0.285 122.424 122.820 -0.186 0.000 1.917 580 A HA -0.257 4.064 4.320 0.000 0.000 0.219 580 A C 2.198 179.563 177.584 -0.366 0.000 1.182 580 A CA 2.631 54.496 52.037 -0.287 0.000 0.633 580 A CB -1.538 17.412 19.000 -0.083 0.000 0.819 580 A HN 0.469 nan 8.150 nan 0.000 0.448 581 T N 0.286 114.648 114.554 -0.320 0.000 2.788 581 T HA 0.000 4.350 4.350 0.000 0.000 0.268 581 T C 2.174 176.606 174.700 -0.448 0.000 1.044 581 T CA 1.539 63.385 62.100 -0.424 0.000 1.139 581 T CB -0.474 67.977 68.868 -0.695 0.000 0.867 581 T HN 0.633 nan 8.240 nan 0.000 0.454 582 A N 1.446 124.003 122.820 -0.438 0.000 1.902 582 A HA 0.036 4.357 4.320 0.000 0.000 0.217 582 A C 2.329 179.757 177.584 -0.260 0.000 1.181 582 A CA 1.116 53.095 52.037 -0.097 0.000 0.623 582 A CB -0.843 18.185 19.000 0.046 0.000 0.818 582 A HN 0.471 nan 8.150 nan 0.000 0.443 583 L N -0.867 120.026 121.223 -0.549 0.000 2.046 583 L HA -0.189 4.151 4.340 0.000 0.000 0.208 583 L C 2.687 179.180 176.870 -0.628 0.000 1.077 583 L CA 1.780 56.254 54.840 -0.610 0.000 0.747 583 L CB -0.490 41.071 42.059 -0.830 0.000 0.896 583 L HN 0.490 nan 8.230 nan 0.000 0.432 584 E N 0.733 120.511 120.200 -0.705 0.000 2.106 584 E HA -0.127 4.223 4.350 0.000 0.000 0.192 584 E C 2.097 178.579 176.600 -0.196 0.000 0.984 584 E CA 1.400 57.546 56.400 -0.423 0.000 0.806 584 E CB -0.402 29.000 29.700 -0.497 0.000 0.750 584 E HN 0.294 nan 8.360 nan 0.000 0.458 585 G N 0.449 109.161 108.800 -0.147 0.000 2.440 585 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 585 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 585 G C 1.729 176.612 174.900 -0.028 0.000 1.154 585 G CA 1.282 46.367 45.100 -0.024 0.000 0.767 585 G HN 0.460 nan 8.290 nan 0.000 0.552 586 A N 0.236 123.022 122.820 -0.057 0.000 1.930 586 A HA 0.095 4.415 4.320 0.000 0.000 0.217 586 A C 2.341 179.908 177.584 -0.029 0.000 1.175 586 A CA 1.639 53.641 52.037 -0.057 0.000 0.627 586 A CB -0.400 18.551 19.000 -0.083 0.000 0.815 586 A HN 0.424 nan 8.150 nan 0.000 0.443 587 L N -0.515 120.710 121.223 0.002 0.000 2.046 587 L HA -0.116 4.225 4.340 0.000 0.000 0.208 587 L C 2.124 179.012 176.870 0.031 0.000 1.077 587 L CA 1.985 56.861 54.840 0.061 0.000 0.747 587 L CB -0.462 41.706 42.059 0.181 0.000 0.896 587 L HN 0.125 nan 8.230 nan 0.000 0.432 588 K N -0.110 120.292 120.400 0.004 0.000 2.026 588 K HA -0.082 4.238 4.320 0.000 0.000 0.208 588 K C 2.204 178.801 176.600 -0.005 0.000 1.048 588 K CA 1.845 58.129 56.287 -0.006 0.000 0.929 588 K CB -0.583 31.906 32.500 -0.019 0.000 0.713 588 K HN 0.401 nan 8.250 nan 0.000 0.439 589 I N 1.095 121.663 120.570 -0.004 0.000 2.179 589 I HA -0.310 3.861 4.170 0.000 0.000 0.242 589 I C 2.323 178.452 176.117 0.021 0.000 1.088 589 I CA 1.382 62.681 61.300 -0.002 0.000 1.357 589 I CB -0.166 37.830 38.000 -0.008 0.000 1.051 589 I HN 0.162 nan 8.210 nan 0.000 0.409 590 K N 0.453 120.874 120.400 0.034 0.000 2.026 590 K HA -0.204 4.117 4.320 0.000 0.000 0.208 590 K C 2.080 178.774 176.600 0.156 0.000 1.048 590 K CA 1.558 57.901 56.287 0.093 0.000 0.929 590 K CB -0.161 32.381 32.500 0.071 0.000 0.713 590 K HN 0.342 nan 8.250 nan 0.000 0.439 591 E N 0.008 120.266 120.200 0.097 0.000 2.107 591 E HA -0.122 4.228 4.350 0.000 0.000 0.191 591 E C 1.854 178.467 176.600 0.023 0.000 0.982 591 E CA 0.766 57.234 56.400 0.112 0.000 0.809 591 E CB 0.245 29.979 29.700 0.058 0.000 0.756 591 E HN 0.180 nan 8.360 nan 0.000 0.459 592 I N -0.392 120.118 120.570 -0.100 0.000 2.899 592 I HA -0.036 4.134 4.170 0.000 0.000 0.257 592 I C 1.932 177.769 176.117 -0.466 0.000 1.115 592 I CA 0.833 61.972 61.300 -0.268 0.000 1.451 592 I CB -0.612 37.303 38.000 -0.142 0.000 1.251 592 I HN -0.116 nan 8.210 nan 0.000 0.456 593 S N -0.221 115.333 115.700 -0.244 0.000 2.548 593 S HA 0.020 4.490 4.470 0.000 0.000 0.215 593 S C 0.078 174.651 174.600 -0.046 0.000 0.976 593 S CA -0.279 57.815 58.200 -0.176 0.000 0.908 593 S CB -0.142 63.023 63.200 -0.059 0.000 0.781 593 S HN 0.318 nan 8.310 nan 0.000 0.519 594 Y N 0.245 120.545 120.300 -0.000 0.000 3.305 594 Y HA -0.194 4.356 4.550 0.000 0.000 0.212 594 Y C 0.050 175.965 175.900 0.026 0.000 1.248 594 Y CA 0.176 58.283 58.100 0.013 0.000 1.359 594 Y CB -2.395 36.069 38.460 0.006 0.000 1.407 594 Y HN 0.429 nan 8.280 nan 0.000 0.572 595 M N -0.102 119.601 119.600 0.173 0.000 2.528 595 M HA 0.412 4.892 4.480 0.000 0.000 0.321 595 M C 0.246 176.626 176.300 0.134 0.000 1.153 595 M CA -0.780 54.597 55.300 0.129 0.000 0.951 595 M CB 1.456 34.105 32.600 0.081 0.000 1.705 595 M HN 0.327 nan 8.290 nan 0.000 0.451 596 H N 1.940 121.044 119.070 0.057 0.000 2.815 596 H HA 0.274 4.830 4.556 0.000 0.000 0.350 596 H C -1.577 173.778 175.328 0.046 0.000 1.080 596 H CA 0.708 56.785 56.048 0.049 0.000 1.433 596 H CB 0.920 30.704 29.762 0.038 0.000 1.432 596 H HN 0.684 nan 8.280 nan 0.000 0.592 597 S N 2.951 118.208 115.700 -0.738 0.000 2.537 597 S HA 0.269 4.739 4.470 0.000 0.000 0.270 597 S C -1.536 172.732 174.600 -0.553 0.000 1.142 597 S CA -0.824 57.089 58.200 -0.479 0.000 0.870 597 S CB 1.798 64.890 63.200 -0.181 0.000 1.112 597 S HN 0.834 nan 8.310 nan 0.000 0.466 598 E N 1.856 121.888 120.200 -0.279 0.000 2.290 598 E HA 0.562 4.912 4.350 0.000 0.000 0.274 598 E C -0.528 176.056 176.600 -0.028 0.000 0.889 598 E CA -0.786 55.545 56.400 -0.114 0.000 0.760 598 E CB 1.583 31.280 29.700 -0.006 0.000 1.206 598 E HN 0.748 nan 8.360 nan 0.000 0.419 599 G N 2.141 110.928 108.800 -0.020 0.000 2.325 599 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 599 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 599 G C -0.807 174.163 174.900 0.115 0.000 1.134 599 G CA -0.290 44.804 45.100 -0.009 0.000 0.876 599 G HN 0.293 nan 8.290 nan 0.000 0.452 600 V N 3.674 123.709 119.914 0.203 0.000 2.540 600 V HA 0.275 4.396 4.120 0.000 0.000 0.302 600 V C -0.119 176.168 176.094 0.322 0.000 1.035 600 V CA -0.881 61.568 62.300 0.249 0.000 0.873 600 V CB 1.756 33.665 31.823 0.143 0.000 0.992 600 V HN 0.719 nan 8.190 nan 0.000 0.428 601 L N 5.198 126.558 121.223 0.230 0.000 2.456 601 L HA 0.541 4.881 4.340 0.000 0.000 0.277 601 L C 0.840 177.707 176.870 -0.005 0.000 1.124 601 L CA 0.454 55.275 54.840 -0.031 0.000 0.880 601 L CB 0.503 42.308 42.059 -0.424 0.000 1.192 601 L HN 0.815 nan 8.230 nan 0.000 0.463 602 A N 4.402 127.248 122.820 0.043 0.000 2.491 602 A HA 0.464 4.785 4.320 0.000 0.000 0.261 602 A C 1.347 178.932 177.584 0.002 0.000 1.101 602 A CA 0.305 52.374 52.037 0.054 0.000 0.772 602 A CB -0.589 18.475 19.000 0.107 0.000 1.043 602 A HN 1.706 nan 8.150 nan 0.000 0.501 603 G N 2.104 110.904 108.800 0.000 0.000 2.153 603 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 603 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 603 G C 0.702 175.572 174.900 -0.051 0.000 0.994 603 G CA 1.056 46.143 45.100 -0.021 0.000 0.698 603 G HN 0.974 nan 8.290 nan 0.000 0.521 604 E N -0.286 119.878 120.200 -0.060 0.000 2.047 604 E HA 0.104 4.454 4.350 0.000 0.000 0.191 604 E C 1.412 177.973 176.600 -0.064 0.000 0.987 604 E CA 0.914 57.266 56.400 -0.079 0.000 0.799 604 E CB -0.084 29.557 29.700 -0.098 0.000 0.752 604 E HN 0.633 nan 8.360 nan 0.000 0.449 605 L N 1.089 122.283 121.223 -0.049 0.000 2.295 605 L HA 0.346 4.687 4.340 0.000 0.000 0.285 605 L C 0.959 177.774 176.870 -0.091 0.000 1.035 605 L CA -0.505 54.304 54.840 -0.051 0.000 0.806 605 L CB 1.665 43.716 42.059 -0.014 0.000 1.214 605 L HN -0.090 nan 8.230 nan 0.000 0.426 606 K N 0.450 120.743 120.400 -0.179 0.000 2.116 606 K HA -0.019 4.301 4.320 0.000 0.000 0.203 606 K C 0.308 176.652 176.600 -0.425 0.000 1.052 606 K CA 1.202 57.283 56.287 -0.343 0.000 0.952 606 K CB 0.103 32.307 32.500 -0.494 0.000 0.729 606 K HN 0.565 nan 8.250 nan 0.000 0.446 607 H N -0.670 118.404 119.070 0.007 0.000 2.505 607 H HA 0.287 4.843 4.556 0.000 0.000 0.260 607 H C 0.326 175.661 175.328 0.012 0.000 1.232 607 H CA -0.744 55.309 56.048 0.009 0.000 0.991 607 H CB 0.850 30.616 29.762 0.007 0.000 1.729 607 H HN 0.164 nan 8.280 nan 0.000 0.561 608 G N -0.093 108.750 108.800 0.071 0.000 2.695 608 G HA2 0.134 4.094 3.960 0.000 0.000 0.213 608 G HA3 0.134 4.094 3.960 0.000 0.000 0.213 608 G C 1.167 176.103 174.900 0.060 0.000 1.406 608 G CA -0.670 44.465 45.100 0.059 0.000 1.049 608 G HN 0.436 nan 8.290 nan 0.000 0.573 609 I N -0.244 120.359 120.570 0.055 0.000 2.229 609 I HA -0.229 3.941 4.170 0.000 0.000 0.250 609 I C 2.492 178.641 176.117 0.054 0.000 1.096 609 I CA 1.296 62.630 61.300 0.058 0.000 1.358 609 I CB 0.027 38.066 38.000 0.066 0.000 1.047 609 I HN 0.279 nan 8.210 nan 0.000 0.422 610 L N 0.249 121.501 121.223 0.049 0.000 2.201 610 L HA -0.154 4.186 4.340 0.000 0.000 0.212 610 L C 2.537 179.436 176.870 0.048 0.000 1.105 610 L CA 1.097 55.964 54.840 0.044 0.000 0.775 610 L CB -0.777 41.302 42.059 0.034 0.000 0.913 610 L HN 0.343 nan 8.230 nan 0.000 0.440 611 A N -0.542 122.316 122.820 0.062 0.000 2.206 611 A HA 0.067 4.387 4.320 0.000 0.000 0.211 611 A C 2.000 179.619 177.584 0.058 0.000 1.158 611 A CA 0.679 52.763 52.037 0.077 0.000 0.761 611 A CB -0.121 18.958 19.000 0.132 0.000 0.801 611 A HN 0.424 nan 8.150 nan 0.000 0.473 612 L N -0.394 120.859 121.223 0.051 0.000 2.642 612 L HA 0.143 4.483 4.340 0.000 0.000 0.233 612 L C 0.836 177.728 176.870 0.038 0.000 1.077 612 L CA -0.054 54.810 54.840 0.041 0.000 0.879 612 L CB -0.165 41.919 42.059 0.041 0.000 1.151 612 L HN 0.228 nan 8.230 nan 0.000 0.495 613 V N -0.638 119.301 119.914 0.041 0.000 2.814 613 V HA -0.025 4.095 4.120 0.000 0.000 0.307 613 V C -0.010 176.104 176.094 0.033 0.000 1.089 613 V CA -0.617 61.707 62.300 0.039 0.000 1.212 613 V CB 0.338 32.186 31.823 0.041 0.000 0.912 613 V HN 0.230 nan 8.190 nan 0.000 0.497 614 D N 2.496 122.915 120.400 0.032 0.000 2.372 614 D HA 0.095 4.735 4.640 0.000 0.000 0.243 614 D C 1.083 177.399 176.300 0.026 0.000 1.121 614 D CA 0.338 54.354 54.000 0.027 0.000 0.898 614 D CB 1.049 41.865 40.800 0.026 0.000 1.202 614 D HN 0.828 nan 8.370 nan 0.000 0.428 615 E N 0.839 121.053 120.200 0.023 0.000 2.169 615 E HA -0.246 4.105 4.350 0.000 0.000 0.202 615 E C 0.288 176.902 176.600 0.022 0.000 1.016 615 E CA 1.393 57.806 56.400 0.022 0.000 0.817 615 E CB 0.180 29.892 29.700 0.019 0.000 0.736 615 E HN 0.523 nan 8.360 nan 0.000 0.462 616 D N -0.285 120.128 120.400 0.022 0.000 2.395 616 D HA 0.052 4.693 4.640 0.000 0.000 0.213 616 D C -0.152 176.163 176.300 0.024 0.000 1.110 616 D CA -0.189 53.824 54.000 0.022 0.000 0.835 616 D CB 0.194 41.005 40.800 0.019 0.000 0.965 616 D HN 0.080 nan 8.370 nan 0.000 0.505 617 L N 2.425 123.664 121.223 0.028 0.000 2.462 617 L HA 0.213 4.554 4.340 0.000 0.000 0.272 617 L C -2.400 174.486 176.870 0.028 0.000 1.166 617 L CA -0.993 53.866 54.840 0.032 0.000 0.880 617 L CB 0.429 42.511 42.059 0.038 0.000 1.142 617 L HN -0.272 nan 8.230 nan 0.000 0.473 618 P HA 0.265 nan 4.420 nan 0.000 0.271 618 P C -1.054 176.253 177.300 0.012 0.000 1.226 618 P CA 0.382 63.492 63.100 0.017 0.000 0.765 618 P CB 0.443 32.153 31.700 0.017 0.000 0.835 619 I N 4.132 124.704 120.570 0.003 0.000 2.499 619 I HA 0.372 4.542 4.170 0.000 0.000 0.288 619 I C -0.184 175.910 176.117 -0.038 0.000 1.048 619 I CA -0.637 60.659 61.300 -0.006 0.000 1.062 619 I CB 1.807 39.811 38.000 0.007 0.000 1.238 619 I HN 0.124 nan 8.210 nan 0.000 0.426 620 I N 5.483 126.008 120.570 -0.075 0.000 2.336 620 I HA 0.604 4.774 4.170 0.000 0.000 0.292 620 I C 0.175 176.155 176.117 -0.227 0.000 0.991 620 I CA -0.360 60.837 61.300 -0.173 0.000 1.227 620 I CB 1.664 39.523 38.000 -0.234 0.000 1.366 620 I HN 0.596 nan 8.210 nan 0.000 0.466 621 A N 6.664 129.341 122.820 -0.239 0.000 2.330 621 A HA 0.742 5.062 4.320 0.000 0.000 0.327 621 A C -0.986 176.418 177.584 -0.301 0.000 1.155 621 A CA -0.395 51.533 52.037 -0.182 0.000 0.803 621 A CB 0.481 19.454 19.000 -0.045 0.000 1.208 621 A HN 0.522 nan 8.150 nan 0.000 0.477 622 F N 1.761 121.754 119.950 0.071 0.000 2.404 622 F HA 0.498 5.025 4.527 0.000 0.000 0.358 622 F C 1.010 176.861 175.800 0.084 0.000 1.120 622 F CA 0.348 58.395 58.000 0.078 0.000 1.144 622 F CB 1.678 40.735 39.000 0.096 0.000 1.133 622 F HN 0.629 nan 8.300 nan 0.000 0.495 623 A N 1.669 124.606 122.820 0.193 0.000 2.594 623 A HA 0.254 4.574 4.320 0.000 0.000 0.292 623 A C 0.454 178.101 177.584 0.105 0.000 1.026 623 A CA -0.392 51.722 52.037 0.129 0.000 0.983 623 A CB -0.775 18.264 19.000 0.065 0.000 1.233 623 A HN 0.618 nan 8.150 nan 0.000 0.519 624 T N -2.083 112.555 114.554 0.141 0.000 2.900 624 T HA 0.226 4.576 4.350 0.000 0.000 0.307 624 T C 1.111 175.847 174.700 0.059 0.000 1.065 624 T CA -0.243 61.914 62.100 0.096 0.000 1.105 624 T CB 0.856 69.793 68.868 0.114 0.000 0.979 624 T HN 0.394 nan 8.240 nan 0.000 0.544 625 R N 1.144 121.660 120.500 0.026 0.000 2.127 625 R HA -0.115 4.226 4.340 0.000 0.000 0.238 625 R C 2.299 178.580 176.300 -0.032 0.000 1.134 625 R CA 1.711 57.805 56.100 -0.011 0.000 0.975 625 R CB -0.428 29.865 30.300 -0.012 0.000 0.865 625 R HN 0.885 nan 8.270 nan 0.000 0.447 626 D N -0.251 120.156 120.400 0.012 0.000 2.221 626 D HA -0.120 4.521 4.640 0.000 0.000 0.204 626 D C 0.581 176.915 176.300 0.057 0.000 0.982 626 D CA 1.098 55.135 54.000 0.063 0.000 0.857 626 D CB 0.002 40.856 40.800 0.091 0.000 0.934 626 D HN 0.057 nan 8.370 nan 0.000 0.475 627 S N -0.419 115.297 115.700 0.027 0.000 2.941 627 S HA 0.156 4.626 4.470 0.000 0.000 0.251 627 S C 0.094 174.685 174.600 -0.014 0.000 1.029 627 S CA -0.602 57.632 58.200 0.056 0.000 1.062 627 S CB 0.408 63.813 63.200 0.343 0.000 0.977 627 S HN 0.076 nan 8.310 nan 0.000 0.552 628 L N 3.029 124.151 121.223 -0.168 0.000 2.391 628 L HA 0.476 4.817 4.340 0.000 0.000 0.249 628 L C -0.933 175.838 176.870 -0.164 0.000 1.308 628 L CA -0.154 54.638 54.840 -0.080 0.000 1.209 628 L CB -1.316 40.713 42.059 -0.049 0.000 1.401 628 L HN 0.085 nan 8.230 nan 0.000 0.416 629 F N 3.440 123.414 119.950 0.039 0.000 2.371 629 F HA 0.340 4.867 4.527 0.000 0.000 0.329 629 F C -0.749 175.059 175.800 0.013 0.000 1.107 629 F CA -1.571 56.440 58.000 0.019 0.000 1.137 629 F CB -0.003 39.003 39.000 0.009 0.000 1.214 629 F HN 0.282 nan 8.300 nan 0.000 0.536 630 P HA -0.221 nan 4.420 nan 0.000 0.216 630 P C 1.171 178.529 177.300 0.097 0.000 1.154 630 P CA 2.034 65.198 63.100 0.107 0.000 0.865 630 P CB 0.117 31.867 31.700 0.083 0.000 0.789 631 K N -0.780 119.687 120.400 0.112 0.000 2.147 631 K HA -0.080 4.241 4.320 0.000 0.000 0.205 631 K C 1.912 178.554 176.600 0.071 0.000 1.049 631 K CA 1.091 57.411 56.287 0.055 0.000 0.936 631 K CB -0.670 31.828 32.500 -0.004 0.000 0.722 631 K HN 0.055 nan 8.250 nan 0.000 0.446 632 V N 1.340 121.335 119.914 0.134 0.000 2.307 632 V HA -0.249 3.871 4.120 0.000 0.000 0.245 632 V C 2.319 178.461 176.094 0.081 0.000 1.045 632 V CA 1.419 63.797 62.300 0.129 0.000 1.024 632 V CB -0.292 31.647 31.823 0.194 0.000 0.651 632 V HN 0.325 nan 8.190 nan 0.000 0.449 633 M N -0.264 119.379 119.600 0.072 0.000 2.117 633 M HA -0.121 4.359 4.480 0.000 0.000 0.262 633 M C 2.456 178.771 176.300 0.024 0.000 1.065 633 M CA 1.620 56.942 55.300 0.037 0.000 1.114 633 M CB -1.492 31.125 32.600 0.029 0.000 1.361 633 M HN 0.357 nan 8.290 nan 0.000 0.408 634 S N 1.086 116.802 115.700 0.026 0.000 2.365 634 S HA -0.160 4.310 4.470 0.000 0.000 0.225 634 S C 2.093 176.697 174.600 0.008 0.000 1.039 634 S CA 1.634 59.841 58.200 0.011 0.000 1.033 634 S CB -0.475 62.727 63.200 0.004 0.000 0.887 634 S HN 0.590 nan 8.310 nan 0.000 0.447 635 A N 1.193 124.023 122.820 0.017 0.000 1.877 635 A HA -0.055 4.265 4.320 0.000 0.000 0.216 635 A C 2.104 179.698 177.584 0.017 0.000 1.186 635 A CA 1.315 53.363 52.037 0.018 0.000 0.620 635 A CB -0.729 18.291 19.000 0.034 0.000 0.822 635 A HN 0.490 nan 8.150 nan 0.000 0.443 636 I N -0.433 120.147 120.570 0.017 0.000 2.179 636 I HA -0.283 3.887 4.170 0.000 0.000 0.242 636 I C 2.495 178.608 176.117 -0.007 0.000 1.088 636 I CA 1.784 63.085 61.300 0.002 0.000 1.357 636 I CB -0.489 37.507 38.000 -0.008 0.000 1.051 636 I HN 0.424 nan 8.210 nan 0.000 0.409 637 E N 0.312 120.508 120.200 -0.006 0.000 2.085 637 E HA -0.318 4.032 4.350 0.000 0.000 0.194 637 E C 2.133 178.733 176.600 0.001 0.000 0.994 637 E CA 1.229 57.624 56.400 -0.007 0.000 0.801 637 E CB -0.180 29.517 29.700 -0.005 0.000 0.743 637 E HN 0.481 nan 8.360 nan 0.000 0.453 638 Q N 0.694 120.497 119.800 0.005 0.000 2.135 638 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 638 Q C 2.150 178.160 176.000 0.016 0.000 0.981 638 Q CA 1.411 57.221 55.803 0.011 0.000 0.856 638 Q CB 0.135 28.878 28.738 0.009 0.000 0.902 638 Q HN 0.157 nan 8.270 nan 0.000 0.425 639 V N 0.571 120.494 119.914 0.014 0.000 2.307 639 V HA -0.245 3.875 4.120 0.000 0.000 0.245 639 V C 2.528 178.631 176.094 0.015 0.000 1.045 639 V CA 2.163 64.473 62.300 0.016 0.000 1.024 639 V CB -1.015 30.816 31.823 0.014 0.000 0.651 639 V HN 0.686 nan 8.190 nan 0.000 0.449 640 T N -1.374 113.184 114.554 0.007 0.000 2.951 640 T HA 0.003 4.353 4.350 0.000 0.000 0.268 640 T C 1.903 176.610 174.700 0.011 0.000 1.073 640 T CA 1.143 63.248 62.100 0.008 0.000 1.134 640 T CB -0.316 68.548 68.868 -0.006 0.000 0.884 640 T HN 0.426 nan 8.240 nan 0.000 0.479 641 A N 2.280 125.106 122.820 0.011 0.000 1.940 641 A HA -0.020 4.300 4.320 0.000 0.000 0.219 641 A C 2.381 179.975 177.584 0.018 0.000 1.176 641 A CA 1.144 53.189 52.037 0.014 0.000 0.631 641 A CB -0.588 18.421 19.000 0.015 0.000 0.814 641 A HN 0.525 nan 8.150 nan 0.000 0.446 642 R N -0.576 119.936 120.500 0.020 0.000 2.363 642 R HA 0.073 4.413 4.340 0.000 0.000 0.236 642 R C -0.236 176.077 176.300 0.021 0.000 0.966 642 R CA 0.394 56.508 56.100 0.022 0.000 1.100 642 R CB -0.095 30.220 30.300 0.025 0.000 1.125 642 R HN 0.404 nan 8.270 nan 0.000 0.514 643 D N -0.451 119.961 120.400 0.020 0.000 3.012 643 D HA -0.123 4.517 4.640 0.000 0.000 0.222 643 D C 0.135 176.450 176.300 0.024 0.000 1.167 643 D CA 1.337 55.350 54.000 0.022 0.000 0.854 643 D CB -0.754 40.057 40.800 0.019 0.000 1.107 643 D HN 0.507 nan 8.370 nan 0.000 0.421 644 G N -0.085 108.730 108.800 0.024 0.000 2.569 644 G HA2 0.417 4.377 3.960 0.000 0.000 0.249 644 G HA3 0.417 4.377 3.960 0.000 0.000 0.249 644 G C 0.244 175.163 174.900 0.033 0.000 1.216 644 G CA -0.463 44.653 45.100 0.026 0.000 0.845 644 G HN 0.181 nan 8.290 nan 0.000 0.568 645 R N 1.990 122.511 120.500 0.035 0.000 2.587 645 R HA 0.245 4.585 4.340 0.000 0.000 0.283 645 R C -2.354 173.976 176.300 0.049 0.000 1.472 645 R CA -1.233 54.897 56.100 0.050 0.000 1.578 645 R CB 1.646 31.969 30.300 0.038 0.000 1.130 645 R HN 0.452 nan 8.270 nan 0.000 0.602 646 P HA 0.179 nan 4.420 nan 0.000 0.274 646 P C -0.300 177.028 177.300 0.045 0.000 1.237 646 P CA -0.241 62.879 63.100 0.034 0.000 0.793 646 P CB 1.269 32.980 31.700 0.018 0.000 0.977 647 I N 0.956 121.528 120.570 0.002 0.000 2.321 647 I HA 0.225 4.395 4.170 0.000 0.000 0.291 647 I C -0.099 175.991 176.117 -0.045 0.000 0.998 647 I CA -0.886 60.407 61.300 -0.011 0.000 1.227 647 I CB 1.613 39.589 38.000 -0.040 0.000 1.368 647 I HN -0.019 nan 8.210 nan 0.000 0.466 648 V N 7.755 127.667 119.914 -0.003 0.000 2.384 648 V HA 0.405 4.526 4.120 0.000 0.000 0.287 648 V C 0.092 176.165 176.094 -0.035 0.000 1.020 648 V CA -0.497 61.790 62.300 -0.022 0.000 0.850 648 V CB 1.619 33.465 31.823 0.040 0.000 0.987 648 V HN 0.480 nan 8.190 nan 0.000 0.436 649 I N 5.961 126.473 120.570 -0.097 0.000 2.304 649 I HA 0.513 4.683 4.170 0.000 0.000 0.291 649 I C 0.216 176.360 176.117 0.045 0.000 1.018 649 I CA -0.046 61.234 61.300 -0.033 0.000 1.260 649 I CB 0.730 38.691 38.000 -0.065 0.000 1.390 649 I HN 0.855 nan 8.210 nan 0.000 0.475 650 C N 2.501 121.833 119.300 0.053 0.000 3.236 650 C HA 0.554 5.014 4.460 0.000 0.000 0.312 650 C C -0.447 174.573 174.990 0.050 0.000 1.374 650 C CA -1.229 57.824 59.018 0.058 0.000 1.455 650 C CB 0.978 28.744 27.740 0.044 0.000 1.834 650 C HN 0.734 nan 8.230 nan 0.000 0.460 651 N N 0.643 119.368 118.700 0.042 0.000 2.525 651 N HA 0.301 5.041 4.740 0.000 0.000 0.271 651 N C -0.655 174.869 175.510 0.024 0.000 1.194 651 N CA -0.216 52.852 53.050 0.030 0.000 0.964 651 N CB 0.457 38.956 38.487 0.021 0.000 1.126 651 N HN 0.709 nan 8.380 nan 0.000 0.452 652 E N 0.708 120.919 120.200 0.018 0.000 2.868 652 E HA -0.077 4.273 4.350 0.000 0.000 0.246 652 E C 0.904 177.512 176.600 0.013 0.000 0.962 652 E CA 0.657 57.066 56.400 0.014 0.000 0.955 652 E CB -0.081 29.624 29.700 0.009 0.000 0.903 652 E HN 0.901 nan 8.360 nan 0.000 0.524 653 G N 3.373 112.183 108.800 0.016 0.000 2.176 653 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 653 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 653 G C -0.233 174.677 174.900 0.017 0.000 0.986 653 G CA -0.187 44.922 45.100 0.015 0.000 0.643 653 G HN 0.545 nan 8.290 nan 0.000 0.522 654 D N 0.935 121.347 120.400 0.020 0.000 2.177 654 D HA 0.650 5.290 4.640 0.000 0.000 0.247 654 D C 0.359 176.674 176.300 0.025 0.000 1.063 654 D CA 0.685 54.696 54.000 0.018 0.000 0.867 654 D CB 1.515 42.325 40.800 0.016 0.000 1.168 654 D HN 0.631 nan 8.370 nan 0.000 0.445 655 A N 3.335 126.166 122.820 0.019 0.000 2.341 655 A HA 0.278 4.598 4.320 0.000 0.000 0.326 655 A C 0.912 178.492 177.584 -0.007 0.000 1.402 655 A CA -0.463 51.588 52.037 0.022 0.000 0.957 655 A CB -0.039 18.976 19.000 0.024 0.000 1.151 655 A HN 0.484 nan 8.150 nan 0.000 0.533 656 I N 1.981 122.536 120.570 -0.024 0.000 2.703 656 I HA 0.155 4.325 4.170 0.000 0.000 0.259 656 I C 0.537 176.580 176.117 -0.123 0.000 1.151 656 I CA 1.203 62.469 61.300 -0.056 0.000 1.470 656 I CB -0.549 37.427 38.000 -0.041 0.000 1.112 656 I HN 0.478 nan 8.210 nan 0.000 0.437 657 I N -0.051 120.373 120.570 -0.243 0.000 2.498 657 I HA 0.155 4.325 4.170 0.000 0.000 0.290 657 I C 0.551 176.512 176.117 -0.259 0.000 1.032 657 I CA -0.574 60.499 61.300 -0.379 0.000 1.073 657 I CB 2.275 39.773 38.000 -0.837 0.000 1.251 657 I HN -0.132 nan 8.210 nan 0.000 0.426 658 S N 3.608 119.239 115.700 -0.115 0.000 2.558 658 S HA -0.031 4.439 4.470 0.000 0.000 0.291 658 S C 1.124 175.778 174.600 0.089 0.000 1.306 658 S CA -0.006 58.189 58.200 -0.008 0.000 1.056 658 S CB 0.260 63.457 63.200 -0.005 0.000 0.836 658 S HN 0.624 nan 8.310 nan 0.000 0.504 659 N N 2.832 121.605 118.700 0.122 0.000 2.585 659 N HA -0.048 4.692 4.740 0.000 0.000 0.188 659 N C 0.666 176.236 175.510 0.101 0.000 1.102 659 N CA 0.616 53.756 53.050 0.149 0.000 0.920 659 N CB -0.215 38.320 38.487 0.080 0.000 0.963 659 N HN 0.585 nan 8.380 nan 0.000 0.447 660 D N 0.069 120.514 120.400 0.075 0.000 2.277 660 D HA -0.002 4.639 4.640 0.000 0.000 0.208 660 D C -0.011 176.327 176.300 0.063 0.000 0.962 660 D CA 0.923 54.954 54.000 0.052 0.000 0.865 660 D CB 0.265 41.085 40.800 0.033 0.000 0.939 660 D HN 0.286 nan 8.370 nan 0.000 0.510 661 K N 0.485 120.943 120.400 0.098 0.000 2.235 661 K HA 0.408 4.729 4.320 0.000 0.000 0.266 661 K C -0.537 176.189 176.600 0.209 0.000 0.980 661 K CA -0.726 55.625 56.287 0.108 0.000 0.849 661 K CB 3.048 35.583 32.500 0.058 0.000 1.098 661 K HN -0.278 nan 8.250 nan 0.000 0.445 662 V N 5.590 125.576 119.914 0.121 0.000 2.540 662 V HA 0.006 4.127 4.120 0.000 0.000 0.297 662 V C 0.323 176.513 176.094 0.160 0.000 1.024 662 V CA 0.566 62.917 62.300 0.085 0.000 1.105 662 V CB -0.598 31.246 31.823 0.036 0.000 0.938 662 V HN 0.904 nan 8.190 nan 0.000 0.482 663 H N 1.606 120.673 119.070 -0.005 0.000 2.987 663 H HA 0.404 4.960 4.556 0.000 0.000 0.316 663 H C -1.257 174.065 175.328 -0.011 0.000 1.380 663 H CA -0.854 55.189 56.048 -0.008 0.000 1.160 663 H CB 1.519 31.276 29.762 -0.008 0.000 1.865 663 H HN 0.407 nan 8.280 nan 0.000 0.521 664 T N 2.060 116.591 114.554 -0.038 0.000 2.859 664 T HA 0.473 4.824 4.350 0.000 0.000 0.281 664 T C 0.135 174.840 174.700 0.008 0.000 1.005 664 T CA -0.400 61.651 62.100 -0.082 0.000 1.025 664 T CB 1.361 70.207 68.868 -0.037 0.000 0.977 664 T HN 0.737 nan 8.240 nan 0.000 0.458 665 T N 0.974 115.515 114.554 -0.022 0.000 2.841 665 T HA 0.713 5.064 4.350 0.000 0.000 0.283 665 T C -0.773 173.931 174.700 0.007 0.000 1.000 665 T CA -0.936 61.186 62.100 0.036 0.000 0.977 665 T CB 0.501 69.406 68.868 0.062 0.000 0.979 665 T HN 0.402 nan 8.240 nan 0.000 0.446 666 L N 2.902 124.131 121.223 0.010 0.000 2.318 666 L HA 0.487 4.827 4.340 0.000 0.000 0.277 666 L C 0.205 177.087 176.870 0.021 0.000 1.008 666 L CA -0.739 54.106 54.840 0.009 0.000 0.846 666 L CB 1.392 43.454 42.059 0.004 0.000 1.220 666 L HN 0.719 nan 8.230 nan 0.000 0.423 667 E N 2.822 123.035 120.200 0.021 0.000 2.249 667 E HA 0.492 4.842 4.350 0.000 0.000 0.280 667 E C -0.690 175.925 176.600 0.025 0.000 1.016 667 E CA -0.534 55.882 56.400 0.025 0.000 0.830 667 E CB 2.486 32.199 29.700 0.020 0.000 1.081 667 E HN 0.382 nan 8.360 nan 0.000 0.395 668 V N 0.251 120.183 119.914 0.030 0.000 2.823 668 V HA 0.558 4.678 4.120 0.000 0.000 0.312 668 V C -2.735 173.369 176.094 0.016 0.000 1.072 668 V CA -3.156 59.159 62.300 0.026 0.000 0.937 668 V CB 1.551 33.398 31.823 0.041 0.000 1.013 668 V HN 0.452 nan 8.190 nan 0.000 0.430 669 P HA 0.108 nan 4.420 nan 0.000 0.266 669 P C -0.447 176.851 177.300 -0.003 0.000 1.193 669 P CA 0.238 63.336 63.100 -0.002 0.000 0.770 669 P CB 0.366 32.059 31.700 -0.012 0.000 0.836 670 E N 1.315 121.512 120.200 -0.005 0.000 2.289 670 E HA 0.235 4.586 4.350 0.000 0.000 0.278 670 E C -0.237 176.350 176.600 -0.022 0.000 1.032 670 E CA -0.095 56.300 56.400 -0.009 0.000 0.854 670 E CB 0.550 30.246 29.700 -0.007 0.000 1.046 670 E HN 0.314 nan 8.360 nan 0.000 0.409 671 T N 1.939 116.473 114.554 -0.032 0.000 2.762 671 T HA 0.321 4.671 4.350 0.000 0.000 0.272 671 T C -0.595 174.073 174.700 -0.054 0.000 0.982 671 T CA -0.634 61.439 62.100 -0.046 0.000 1.013 671 T CB 1.032 69.864 68.868 -0.060 0.000 1.309 671 T HN 0.236 nan 8.240 nan 0.000 0.572 672 V N 3.540 123.417 119.914 -0.062 0.000 2.788 672 V HA 0.040 4.160 4.120 0.000 0.000 0.307 672 V C 1.623 177.642 176.094 -0.126 0.000 1.069 672 V CA 0.659 62.916 62.300 -0.071 0.000 1.173 672 V CB 0.574 32.361 31.823 -0.061 0.000 0.925 672 V HN 1.051 nan 8.190 nan 0.000 0.492 673 D N 3.474 123.793 120.400 -0.134 0.000 2.133 673 D HA -0.241 4.400 4.640 0.000 0.000 0.192 673 D C 1.760 177.649 176.300 -0.684 0.000 1.001 673 D CA 2.211 56.066 54.000 -0.242 0.000 0.844 673 D CB -0.777 39.993 40.800 -0.051 0.000 0.944 673 D HN 0.762 nan 8.370 nan 0.000 0.447 674 C N -0.760 118.119 119.300 -0.702 0.000 2.522 674 C HA 0.350 4.810 4.460 0.000 0.000 0.271 674 C C 2.369 177.207 174.990 -0.253 0.000 1.425 674 C CA -0.525 57.999 59.018 -0.823 0.000 1.751 674 C CB -1.654 25.900 27.740 -0.310 0.000 1.775 674 C HN 0.306 nan 8.230 nan 0.000 0.557 675 L N 0.064 121.180 121.223 -0.178 0.000 2.616 675 L HA 0.126 4.466 4.340 0.000 0.000 0.229 675 L C 2.716 179.514 176.870 -0.120 0.000 1.110 675 L CA 0.305 55.089 54.840 -0.093 0.000 0.884 675 L CB -0.611 41.384 42.059 -0.108 0.000 1.115 675 L HN 0.239 nan 8.230 nan 0.000 0.481 676 Q N 1.318 121.051 119.800 -0.112 0.000 2.181 676 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 676 Q C 2.145 178.138 176.000 -0.013 0.000 0.980 676 Q CA 1.893 57.660 55.803 -0.059 0.000 0.862 676 Q CB -0.387 28.325 28.738 -0.042 0.000 0.905 676 Q HN 0.408 nan 8.270 nan 0.000 0.429 677 G N 0.069 108.908 108.800 0.064 0.000 2.462 677 G HA2 -0.221 3.740 3.960 0.000 0.000 0.220 677 G HA3 -0.221 3.740 3.960 0.000 0.000 0.220 677 G C 1.241 176.158 174.900 0.027 0.000 1.121 677 G CA 0.839 46.036 45.100 0.161 0.000 0.758 677 G HN 0.402 nan 8.290 nan 0.000 0.559 678 L N -0.362 120.669 121.223 -0.320 0.000 2.131 678 L HA 0.010 4.350 4.340 0.000 0.000 0.210 678 L C 2.753 179.539 176.870 -0.140 0.000 1.092 678 L CA 0.641 55.233 54.840 -0.413 0.000 0.759 678 L CB -0.224 41.500 42.059 -0.558 0.000 0.903 678 L HN 0.217 nan 8.230 nan 0.000 0.435 679 L N -1.186 119.986 121.223 -0.085 0.000 2.202 679 L HA -0.023 4.318 4.340 0.000 0.000 0.205 679 L C 2.014 178.903 176.870 0.032 0.000 1.083 679 L CA 0.427 55.250 54.840 -0.028 0.000 0.790 679 L CB -0.474 41.570 42.059 -0.025 0.000 0.942 679 L HN 0.225 nan 8.230 nan 0.000 0.452 680 N N -0.022 118.718 118.700 0.066 0.000 2.381 680 N HA -0.139 4.601 4.740 0.000 0.000 0.182 680 N C 1.684 177.304 175.510 0.183 0.000 1.025 680 N CA 0.754 53.898 53.050 0.158 0.000 0.888 680 N CB -0.212 38.376 38.487 0.169 0.000 0.965 680 N HN 0.079 nan 8.380 nan 0.000 0.438 681 V N 1.035 121.018 119.914 0.115 0.000 2.719 681 V HA -0.063 4.057 4.120 0.000 0.000 0.252 681 V C 1.749 177.889 176.094 0.076 0.000 1.065 681 V CA 0.684 63.043 62.300 0.099 0.000 1.086 681 V CB -0.281 31.618 31.823 0.127 0.000 0.700 681 V HN 0.111 nan 8.190 nan 0.000 0.467 682 I N 1.292 121.896 120.570 0.056 0.000 2.163 682 I HA -0.115 4.055 4.170 0.000 0.000 0.243 682 I C 0.092 176.224 176.117 0.027 0.000 1.085 682 I CA 1.751 63.057 61.300 0.009 0.000 1.347 682 I CB -2.932 35.047 38.000 -0.036 0.000 1.044 682 I HN 0.366 nan 8.210 nan 0.000 0.408 683 P HA -0.111 nan 4.420 nan 0.000 0.220 683 P C 2.112 179.463 177.300 0.086 0.000 1.148 683 P CA 0.957 64.099 63.100 0.070 0.000 0.803 683 P CB 0.019 31.760 31.700 0.068 0.000 0.782 684 L N -0.571 120.709 121.223 0.095 0.000 2.156 684 L HA -0.108 4.232 4.340 0.000 0.000 0.208 684 L C 2.304 179.212 176.870 0.063 0.000 1.095 684 L CA 1.858 56.749 54.840 0.084 0.000 0.770 684 L CB -1.537 40.586 42.059 0.107 0.000 0.914 684 L HN 0.114 nan 8.230 nan 0.000 0.439 685 Q N -0.534 119.293 119.800 0.045 0.000 2.050 685 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 685 Q C 2.353 178.404 176.000 0.086 0.000 0.980 685 Q CA 1.235 57.058 55.803 0.033 0.000 0.840 685 Q CB -0.119 28.618 28.738 -0.001 0.000 0.898 685 Q HN 0.434 nan 8.270 nan 0.000 0.424 686 L N 0.174 121.466 121.223 0.116 0.000 2.017 686 L HA -0.201 4.139 4.340 0.000 0.000 0.208 686 L C 2.339 179.411 176.870 0.336 0.000 1.073 686 L CA 0.955 55.950 54.840 0.257 0.000 0.745 686 L CB -0.401 41.815 42.059 0.260 0.000 0.894 686 L HN 0.249 nan 8.230 nan 0.000 0.432 687 I N -0.166 120.534 120.570 0.217 0.000 2.127 687 I HA -0.364 3.806 4.170 0.000 0.000 0.241 687 I C 2.846 179.047 176.117 0.140 0.000 1.075 687 I CA 1.828 63.236 61.300 0.181 0.000 1.334 687 I CB -0.385 37.676 38.000 0.103 0.000 1.040 687 I HN 0.375 nan 8.210 nan 0.000 0.405 688 S N 0.228 115.982 115.700 0.090 0.000 2.370 688 S HA -0.308 4.163 4.470 0.000 0.000 0.226 688 S C 2.107 176.703 174.600 -0.008 0.000 1.033 688 S CA 1.382 59.601 58.200 0.032 0.000 1.011 688 S CB -1.044 62.163 63.200 0.012 0.000 0.852 688 S HN 0.529 nan 8.310 nan 0.000 0.457 689 Y N 1.126 121.365 120.300 -0.103 0.000 2.089 689 Y HA -0.080 4.470 4.550 0.000 0.000 0.282 689 Y C 2.024 177.734 175.900 -0.316 0.000 1.139 689 Y CA 1.426 59.369 58.100 -0.261 0.000 1.123 689 Y CB -0.873 37.389 38.460 -0.329 0.000 0.980 689 Y HN 0.303 nan 8.280 nan 0.000 0.493 690 W N 0.094 121.357 121.300 -0.063 0.000 2.425 690 W HA -0.095 4.565 4.660 0.001 0.000 0.277 690 W C 2.276 178.715 176.519 -0.134 0.000 1.231 690 W CA 0.818 58.082 57.345 -0.135 0.000 1.248 690 W CB -0.337 29.150 29.460 0.044 0.000 1.117 690 W HN 0.092 nan 8.180 nan 0.000 0.568 691 L N -0.224 121.051 121.223 0.086 0.000 2.046 691 L HA -0.220 4.120 4.340 0.000 0.000 0.208 691 L C 2.650 179.483 176.870 -0.062 0.000 1.077 691 L CA 1.331 56.188 54.840 0.028 0.000 0.747 691 L CB -1.089 40.982 42.059 0.020 0.000 0.896 691 L HN 0.011 nan 8.230 nan 0.000 0.432 692 A N -0.255 122.459 122.820 -0.177 0.000 1.835 692 A HA -0.169 4.152 4.320 0.000 0.000 0.215 692 A C 2.296 179.724 177.584 -0.260 0.000 1.199 692 A CA 1.784 53.666 52.037 -0.259 0.000 0.615 692 A CB -1.004 17.773 19.000 -0.371 0.000 0.838 692 A HN 0.139 nan 8.150 nan 0.000 0.444 693 V N 1.415 121.079 119.914 -0.416 0.000 2.250 693 V HA -0.376 3.745 4.120 0.000 0.000 0.253 693 V C 2.225 178.280 176.094 -0.066 0.000 1.065 693 V CA 2.482 64.599 62.300 -0.304 0.000 1.039 693 V CB -1.188 30.352 31.823 -0.472 0.000 0.647 693 V HN 0.618 nan 8.190 nan 0.000 0.446 694 N N 0.020 118.728 118.700 0.013 0.000 2.364 694 N HA -0.132 4.608 4.740 0.000 0.000 0.183 694 N C 1.670 177.193 175.510 0.022 0.000 1.022 694 N CA 1.059 54.141 53.050 0.054 0.000 0.883 694 N CB -0.359 38.180 38.487 0.086 0.000 0.965 694 N HN 0.539 nan 8.380 nan 0.000 0.438 695 R N -0.533 119.963 120.500 -0.007 0.000 2.388 695 R HA 0.210 4.550 4.340 0.000 0.000 0.247 695 R C 0.904 177.204 176.300 0.000 0.000 0.931 695 R CA 0.369 56.471 56.100 0.003 0.000 1.082 695 R CB 0.279 30.582 30.300 0.004 0.000 1.135 695 R HN 0.179 nan 8.270 nan 0.000 0.525 696 G N 1.200 109.992 108.800 -0.012 0.000 2.205 696 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 696 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 696 G C 0.386 175.274 174.900 -0.020 0.000 0.980 696 G CA -0.072 45.027 45.100 -0.002 0.000 0.632 696 G HN 0.185 nan 8.290 nan 0.000 0.533 697 I N 1.510 122.039 120.570 -0.069 0.000 2.752 697 I HA 0.179 4.349 4.170 0.000 0.000 0.287 697 I C 0.333 176.369 176.117 -0.136 0.000 1.188 697 I CA -0.284 60.953 61.300 -0.105 0.000 1.427 697 I CB 0.528 38.376 38.000 -0.253 0.000 1.365 697 I HN 0.146 nan 8.210 nan 0.000 0.585 698 D N 5.631 125.987 120.400 -0.074 0.000 2.317 698 D HA 0.165 4.806 4.640 0.000 0.000 0.234 698 D C 0.927 177.147 176.300 -0.132 0.000 1.112 698 D CA -0.381 53.585 54.000 -0.057 0.000 0.840 698 D CB 1.856 42.701 40.800 0.074 0.000 1.078 698 D HN 0.413 nan 8.370 nan 0.000 0.486 699 V N 0.901 120.631 119.914 -0.306 0.000 3.510 699 V HA 0.104 4.224 4.120 0.000 0.000 0.270 699 V C 0.386 176.450 176.094 -0.051 0.000 1.201 699 V CA 0.412 62.579 62.300 -0.222 0.000 1.166 699 V CB -0.177 31.485 31.823 -0.268 0.000 0.825 699 V HN 0.260 nan 8.190 nan 0.000 0.484 700 D N 0.000 120.429 120.400 0.048 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.078 54.000 0.131 0.000 0.868 700 D CB 0.000 40.976 40.800 0.294 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683