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 2poc_1_C 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 0.000 176.996 177.300 -0.507 0.000 1.155 349 P CA 0.000 62.840 63.100 -0.434 0.000 0.800 349 P CB 0.000 31.359 31.700 -0.569 0.000 0.726 350 Y N 1.543 121.747 120.300 -0.159 0.000 2.352 350 Y HA 0.408 4.958 4.550 0.000 0.000 0.326 350 Y C 2.083 177.888 175.900 -0.158 0.000 1.166 350 Y CA -0.474 57.529 58.100 -0.162 0.000 1.182 350 Y CB 1.660 40.008 38.460 -0.187 0.000 1.216 350 Y HN -0.266 nan 8.280 nan 0.000 0.474 351 K N 0.750 121.193 120.400 0.072 0.000 2.097 351 K HA -0.051 4.270 4.320 0.000 0.000 0.205 351 K C -0.406 176.001 176.600 -0.321 0.000 1.050 351 K CA 1.257 57.502 56.287 -0.070 0.000 0.938 351 K CB -0.067 32.491 32.500 0.097 0.000 0.718 351 K HN 0.686 nan 8.250 nan 0.000 0.442 352 H N -2.946 116.149 119.070 0.042 0.000 2.985 352 H HA 0.189 4.745 4.556 0.000 0.000 0.360 352 H C -0.025 175.252 175.328 -0.085 0.000 1.221 352 H CA -0.799 55.266 56.048 0.029 0.000 1.121 352 H CB 1.043 30.907 29.762 0.171 0.000 1.854 352 H HN -0.205 nan 8.280 nan 0.000 0.551 353 F N 0.282 120.309 119.950 0.129 0.000 2.171 353 F HA -0.211 4.316 4.527 0.000 0.000 0.300 353 F C 2.643 178.417 175.800 -0.043 0.000 1.090 353 F CA 1.438 59.453 58.000 0.025 0.000 1.293 353 F CB -0.132 38.887 39.000 0.033 0.000 1.013 353 F HN 0.544 nan 8.300 nan 0.000 0.486 354 M N -0.174 119.523 119.600 0.161 0.000 2.108 354 M HA -0.291 4.189 4.480 0.000 0.000 0.261 354 M C 2.375 178.539 176.300 -0.227 0.000 1.066 354 M CA 1.786 57.082 55.300 -0.007 0.000 1.107 354 M CB -0.327 32.283 32.600 0.018 0.000 1.356 354 M HN 0.232 nan 8.290 nan 0.000 0.406 355 Q N 0.317 119.877 119.800 -0.399 0.000 2.084 355 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 355 Q C 2.052 177.824 176.000 -0.381 0.000 0.978 355 Q CA 1.891 57.384 55.803 -0.517 0.000 0.844 355 Q CB -0.136 28.311 28.738 -0.484 0.000 0.898 355 Q HN 0.528 nan 8.270 nan 0.000 0.426 356 K N 0.330 120.377 120.400 -0.589 0.000 2.103 356 K HA -0.211 4.109 4.320 0.000 0.000 0.207 356 K C 1.643 177.993 176.600 -0.418 0.000 1.048 356 K CA 1.781 57.470 56.287 -0.996 0.000 0.930 356 K CB 0.057 32.180 32.500 -0.628 0.000 0.716 356 K HN 0.259 nan 8.250 nan 0.000 0.444 357 E N 0.326 120.413 120.200 -0.188 0.000 2.107 357 E HA -0.117 4.234 4.350 0.000 0.000 0.191 357 E C 2.015 178.566 176.600 -0.082 0.000 0.982 357 E CA 1.024 57.378 56.400 -0.077 0.000 0.809 357 E CB 0.011 29.704 29.700 -0.011 0.000 0.756 357 E HN 0.332 nan 8.360 nan 0.000 0.459 358 I N 0.113 120.614 120.570 -0.115 0.000 2.202 358 I HA -0.238 3.932 4.170 0.000 0.000 0.242 358 I C 1.711 177.705 176.117 -0.205 0.000 1.091 358 I CA 1.105 62.316 61.300 -0.149 0.000 1.368 358 I CB -0.135 37.750 38.000 -0.191 0.000 1.058 358 I HN 0.067 nan 8.210 nan 0.000 0.410 359 F N 0.776 120.619 119.950 -0.178 0.000 2.502 359 F HA -0.138 4.389 4.527 0.000 0.000 0.298 359 F C 2.398 178.155 175.800 -0.072 0.000 1.111 359 F CA 1.001 58.943 58.000 -0.097 0.000 1.445 359 F CB -0.347 38.620 39.000 -0.055 0.000 1.081 359 F HN 0.122 nan 8.300 nan 0.000 0.558 360 E N 0.149 120.358 120.200 0.015 0.000 2.418 360 E HA -0.182 4.168 4.350 0.000 0.000 0.197 360 E C 1.811 178.423 176.600 0.020 0.000 1.026 360 E CA 0.398 56.811 56.400 0.022 0.000 0.862 360 E CB -0.013 29.686 29.700 -0.002 0.000 0.799 360 E HN 0.521 nan 8.360 nan 0.000 0.518 361 Q N -0.121 119.672 119.800 -0.011 0.000 2.170 361 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 361 Q C -0.860 175.147 176.000 0.011 0.000 0.976 361 Q CA 1.325 57.123 55.803 -0.009 0.000 0.858 361 Q CB -0.512 28.202 28.738 -0.040 0.000 0.907 361 Q HN 0.390 nan 8.270 nan 0.000 0.433 362 P HA -0.145 nan 4.420 nan 0.000 0.217 362 P C 0.383 177.723 177.300 0.066 0.000 1.150 362 P CA 1.248 64.366 63.100 0.030 0.000 0.832 362 P CB 0.059 31.769 31.700 0.017 0.000 0.787 363 D N -1.094 119.342 120.400 0.058 0.000 2.137 363 D HA -0.080 4.560 4.640 0.000 0.000 0.202 363 D C 2.123 178.503 176.300 0.133 0.000 0.970 363 D CA 1.538 55.586 54.000 0.080 0.000 0.837 363 D CB -0.518 40.312 40.800 0.050 0.000 0.981 363 D HN 0.214 nan 8.370 nan 0.000 0.475 364 S N 1.097 116.851 115.700 0.090 0.000 2.383 364 S HA -0.042 4.429 4.470 0.000 0.000 0.227 364 S C 2.227 176.880 174.600 0.088 0.000 1.026 364 S CA 1.068 59.318 58.200 0.083 0.000 0.981 364 S CB -0.252 62.979 63.200 0.052 0.000 0.818 364 S HN 0.205 nan 8.310 nan 0.000 0.472 365 A N 1.329 124.199 122.820 0.082 0.000 1.877 365 A HA 0.047 4.367 4.320 0.000 0.000 0.216 365 A C 1.988 179.641 177.584 0.115 0.000 1.186 365 A CA 1.482 53.559 52.037 0.066 0.000 0.620 365 A CB -1.136 17.887 19.000 0.038 0.000 0.822 365 A HN 0.573 nan 8.150 nan 0.000 0.443 366 F N 1.209 121.173 119.950 0.024 0.000 2.134 366 F HA -0.170 4.357 4.527 0.000 0.000 0.299 366 F C 2.087 177.919 175.800 0.055 0.000 1.097 366 F CA 1.912 59.940 58.000 0.048 0.000 1.264 366 F CB -0.146 38.876 39.000 0.035 0.000 1.001 366 F HN 0.195 nan 8.300 nan 0.000 0.479 367 N N -0.187 118.665 118.700 0.253 0.000 2.223 367 N HA -0.138 4.602 4.740 0.000 0.000 0.185 367 N C 1.780 177.312 175.510 0.037 0.000 1.016 367 N CA 1.826 54.964 53.050 0.147 0.000 0.863 367 N CB -0.724 37.851 38.487 0.147 0.000 0.983 367 N HN 0.298 nan 8.380 nan 0.000 0.429 368 T N 1.213 115.783 114.554 0.028 0.000 2.746 368 T HA -0.009 4.341 4.350 0.000 0.000 0.267 368 T C 1.913 176.587 174.700 -0.043 0.000 1.039 368 T CA 0.972 63.073 62.100 0.002 0.000 1.142 368 T CB -0.038 68.837 68.868 0.012 0.000 0.866 368 T HN 0.251 nan 8.240 nan 0.000 0.444 369 M N 0.286 119.833 119.600 -0.088 0.000 2.558 369 M HA 0.122 4.602 4.480 0.000 0.000 0.255 369 M C 1.119 177.289 176.300 -0.216 0.000 1.113 369 M CA 0.188 55.407 55.300 -0.136 0.000 1.097 369 M CB -0.027 32.523 32.600 -0.084 0.000 1.426 369 M HN 0.010 nan 8.290 nan 0.000 0.488 370 R N 1.104 121.456 120.500 -0.247 0.000 2.522 370 R HA 0.139 4.479 4.340 0.000 0.000 0.284 370 R C 0.934 177.157 176.300 -0.128 0.000 1.032 370 R CA 1.124 57.075 56.100 -0.248 0.000 1.049 370 R CB 0.153 30.358 30.300 -0.159 0.000 0.956 370 R HN 0.473 nan 8.270 nan 0.000 0.422 371 G N 3.637 112.366 108.800 -0.117 0.000 2.184 371 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 371 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 371 G C 0.806 175.647 174.900 -0.099 0.000 0.975 371 G CA 0.654 45.708 45.100 -0.078 0.000 0.642 371 G HN 0.700 nan 8.290 nan 0.000 0.536 372 R N -0.827 119.585 120.500 -0.146 0.000 2.369 372 R HA 0.467 4.807 4.340 0.000 0.000 0.210 372 R C 0.648 176.818 176.300 -0.218 0.000 0.881 372 R CA 0.335 56.348 56.100 -0.144 0.000 1.031 372 R CB 0.701 30.931 30.300 -0.115 0.000 1.184 372 R HN 0.444 nan 8.270 nan 0.000 0.581 373 I N 1.013 121.366 120.570 -0.362 0.000 2.466 373 I HA 0.182 4.352 4.170 0.000 0.000 0.289 373 I C -1.083 174.630 176.117 -0.673 0.000 1.026 373 I CA -0.984 59.966 61.300 -0.583 0.000 1.078 373 I CB 2.061 39.495 38.000 -0.944 0.000 1.249 373 I HN -0.151 nan 8.210 nan 0.000 0.429 374 D N 5.917 126.060 120.400 -0.429 0.000 2.411 374 D HA 0.206 4.846 4.640 0.000 0.000 0.225 374 D C 0.468 176.624 176.300 -0.240 0.000 1.156 374 D CA -0.202 53.642 54.000 -0.259 0.000 0.874 374 D CB 0.601 41.331 40.800 -0.117 0.000 1.034 374 D HN 0.280 nan 8.370 nan 0.000 0.502 375 F N 1.664 121.607 119.950 -0.012 0.000 2.502 375 F HA -0.022 4.505 4.527 0.000 0.000 0.298 375 F C 2.148 177.950 175.800 0.003 0.000 1.111 375 F CA 0.436 58.432 58.000 -0.007 0.000 1.445 375 F CB 0.165 39.161 39.000 -0.006 0.000 1.081 375 F HN 0.351 nan 8.300 nan 0.000 0.558 376 E N -0.256 120.039 120.200 0.159 0.000 2.060 376 E HA -0.036 4.314 4.350 0.000 0.000 0.189 376 E C 1.424 178.061 176.600 0.062 0.000 0.974 376 E CA 0.728 57.188 56.400 0.100 0.000 0.808 376 E CB -0.567 29.180 29.700 0.078 0.000 0.768 376 E HN 0.389 nan 8.360 nan 0.000 0.453 377 N N 0.379 119.100 118.700 0.036 0.000 2.398 377 N HA -0.011 4.729 4.740 0.000 0.000 0.188 377 N C -0.078 175.443 175.510 0.019 0.000 1.122 377 N CA 0.201 53.263 53.050 0.020 0.000 0.866 377 N CB 0.147 38.637 38.487 0.005 0.000 0.970 377 N HN 0.040 nan 8.380 nan 0.000 0.462 378 C N 1.296 120.610 119.300 0.023 0.000 3.896 378 C HA -0.125 4.335 4.460 0.000 0.000 0.300 378 C C 0.207 175.206 174.990 0.015 0.000 1.322 378 C CA -0.251 58.783 59.018 0.026 0.000 2.130 378 C CB -2.874 24.905 27.740 0.066 0.000 1.363 378 C HN 0.035 nan 8.230 nan 0.000 0.642 379 V N 0.900 120.791 119.914 -0.039 0.000 2.540 379 V HA 0.675 4.795 4.120 0.000 0.000 0.302 379 V C 0.143 176.186 176.094 -0.085 0.000 1.035 379 V CA -0.513 61.767 62.300 -0.033 0.000 0.873 379 V CB 2.069 33.872 31.823 -0.032 0.000 0.992 379 V HN 0.260 nan 8.190 nan 0.000 0.428 380 V N 3.559 123.446 119.914 -0.046 0.000 2.435 380 V HA 0.603 4.723 4.120 0.000 0.000 0.290 380 V C 0.089 176.160 176.094 -0.038 0.000 1.030 380 V CA -0.213 62.043 62.300 -0.075 0.000 0.881 380 V CB 2.030 33.818 31.823 -0.058 0.000 0.983 380 V HN 0.968 nan 8.190 nan 0.000 0.445 381 T N 6.277 120.798 114.554 -0.056 0.000 2.890 381 T HA 0.557 4.907 4.350 0.000 0.000 0.295 381 T C -0.585 174.096 174.700 -0.032 0.000 0.993 381 T CA -0.289 61.793 62.100 -0.029 0.000 0.979 381 T CB 0.844 69.693 68.868 -0.033 0.000 0.967 381 T HN 0.367 nan 8.240 nan 0.000 0.441 382 L N 2.965 124.180 121.223 -0.014 0.000 2.283 382 L HA 0.432 4.772 4.340 0.000 0.000 0.281 382 L C 1.708 178.569 176.870 -0.014 0.000 1.033 382 L CA -0.698 54.125 54.840 -0.029 0.000 0.848 382 L CB 1.087 43.116 42.059 -0.049 0.000 1.226 382 L HN 0.883 nan 8.230 nan 0.000 0.429 383 G N 2.288 111.082 108.800 -0.011 0.000 2.469 383 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 383 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 383 G C 1.391 176.308 174.900 0.027 0.000 1.150 383 G CA 0.922 46.029 45.100 0.011 0.000 0.763 383 G HN 0.799 nan 8.290 nan 0.000 0.561 384 G N 0.042 108.836 108.800 -0.011 0.000 2.559 384 G HA2 0.061 4.022 3.960 0.000 0.000 0.216 384 G HA3 0.061 4.022 3.960 0.000 0.000 0.216 384 G C 1.525 176.429 174.900 0.007 0.000 1.126 384 G CA 0.506 45.591 45.100 -0.025 0.000 0.778 384 G HN 0.458 nan 8.290 nan 0.000 0.543 385 L N -1.421 119.815 121.223 0.021 0.000 2.672 385 L HA 0.283 4.623 4.340 0.000 0.000 0.236 385 L C 2.378 179.381 176.870 0.222 0.000 1.092 385 L CA -0.094 54.795 54.840 0.083 0.000 0.887 385 L CB 0.005 42.012 42.059 -0.086 0.000 1.168 385 L HN 0.044 nan 8.230 nan 0.000 0.502 386 K N 1.290 121.775 120.400 0.142 0.000 2.044 386 K HA -0.302 4.018 4.320 0.000 0.000 0.224 386 K C 2.078 178.734 176.600 0.094 0.000 1.056 386 K CA 2.569 58.917 56.287 0.102 0.000 0.962 386 K CB -0.231 32.305 32.500 0.061 0.000 0.730 386 K HN 0.341 nan 8.250 nan 0.000 0.453 387 S N -1.626 114.115 115.700 0.068 0.000 2.607 387 S HA -0.062 4.409 4.470 0.000 0.000 0.224 387 S C 1.135 175.592 174.600 -0.239 0.000 0.969 387 S CA 0.237 58.363 58.200 -0.123 0.000 0.927 387 S CB -0.228 62.825 63.200 -0.245 0.000 0.772 387 S HN 0.472 nan 8.310 nan 0.000 0.533 388 W N 0.271 121.579 121.300 0.013 0.000 2.868 388 W HA 0.510 5.170 4.660 0.000 0.000 0.320 388 W C 1.621 178.170 176.519 0.050 0.000 1.076 388 W CA -0.612 56.746 57.345 0.022 0.000 1.576 388 W CB 0.092 29.560 29.460 0.014 0.000 1.030 388 W HN 0.182 nan 8.180 nan 0.000 0.558 389 L N 0.505 121.879 121.223 0.252 0.000 2.046 389 L HA -0.258 4.082 4.340 0.000 0.000 0.208 389 L C 2.669 179.634 176.870 0.158 0.000 1.077 389 L CA 2.010 56.981 54.840 0.217 0.000 0.747 389 L CB -1.025 41.137 42.059 0.171 0.000 0.896 389 L HN 0.017 nan 8.230 nan 0.000 0.432 390 S N -1.669 114.090 115.700 0.098 0.000 2.399 390 S HA -0.181 4.289 4.470 0.000 0.000 0.231 390 S C 1.887 176.533 174.600 0.076 0.000 1.022 390 S CA 1.659 59.898 58.200 0.066 0.000 0.983 390 S CB -0.739 62.477 63.200 0.026 0.000 0.803 390 S HN 0.364 nan 8.310 nan 0.000 0.480 391 T N 2.971 117.584 114.554 0.098 0.000 2.701 391 T HA 0.133 4.483 4.350 0.000 0.000 0.263 391 T C 1.770 176.555 174.700 0.143 0.000 1.040 391 T CA 1.510 63.677 62.100 0.112 0.000 1.147 391 T CB -0.519 68.432 68.868 0.138 0.000 0.865 391 T HN 0.416 nan 8.240 nan 0.000 0.426 392 I N 0.806 121.496 120.570 0.199 0.000 2.208 392 I HA -0.205 3.966 4.170 0.000 0.000 0.245 392 I C 2.728 178.927 176.117 0.136 0.000 1.097 392 I CA 1.347 62.764 61.300 0.195 0.000 1.363 392 I CB -0.420 37.758 38.000 0.297 0.000 1.051 392 I HN 0.105 nan 8.210 nan 0.000 0.413 393 R N 0.282 120.857 120.500 0.124 0.000 2.211 393 R HA -0.212 4.128 4.340 0.000 0.000 0.240 393 R C 2.220 178.557 176.300 0.062 0.000 1.144 393 R CA 1.213 57.364 56.100 0.084 0.000 0.992 393 R CB -0.263 30.081 30.300 0.072 0.000 0.869 393 R HN 0.238 nan 8.270 nan 0.000 0.462 394 R N 0.457 120.995 120.500 0.065 0.000 2.290 394 R HA 0.012 4.352 4.340 0.000 0.000 0.197 394 R C 0.555 176.884 176.300 0.048 0.000 0.913 394 R CA 0.167 56.297 56.100 0.049 0.000 1.040 394 R CB -0.037 30.291 30.300 0.045 0.000 0.992 394 R HN 0.306 nan 8.270 nan 0.000 0.500 395 C N -0.870 118.465 119.300 0.058 0.000 2.639 395 C HA 0.327 4.787 4.460 0.000 0.000 0.360 395 C C 1.805 176.822 174.990 0.045 0.000 1.351 395 C CA -0.805 58.248 59.018 0.057 0.000 2.408 395 C CB 1.030 28.811 27.740 0.069 0.000 2.517 395 C HN 0.615 nan 8.230 nan 0.000 0.696 396 R N 0.998 121.527 120.500 0.048 0.000 2.090 396 R HA 0.043 4.383 4.340 0.000 0.000 0.228 396 R C 0.846 177.166 176.300 0.034 0.000 1.110 396 R CA 1.388 57.512 56.100 0.039 0.000 0.973 396 R CB 0.055 30.383 30.300 0.047 0.000 0.869 396 R HN 0.938 nan 8.270 nan 0.000 0.440 397 R N -1.055 119.466 120.500 0.036 0.000 2.709 397 R HA 0.252 4.592 4.340 0.000 0.000 0.270 397 R C -1.665 174.633 176.300 -0.004 0.000 1.038 397 R CA -0.799 55.310 56.100 0.015 0.000 0.872 397 R CB 0.594 30.908 30.300 0.024 0.000 1.259 397 R HN -0.007 nan 8.270 nan 0.000 0.473 398 I N 2.459 122.997 120.570 -0.054 0.000 2.377 398 I HA 0.410 4.580 4.170 0.000 0.000 0.293 398 I C -0.292 175.734 176.117 -0.151 0.000 0.987 398 I CA -1.014 60.214 61.300 -0.120 0.000 1.185 398 I CB 1.803 39.673 38.000 -0.218 0.000 1.341 398 I HN 0.407 nan 8.210 nan 0.000 0.455 399 I N 6.836 127.302 120.570 -0.173 0.000 2.382 399 I HA 0.376 4.546 4.170 0.000 0.000 0.286 399 I C -0.385 175.519 176.117 -0.355 0.000 1.002 399 I CA -0.441 60.727 61.300 -0.219 0.000 1.135 399 I CB 1.271 39.161 38.000 -0.183 0.000 1.288 399 I HN 0.406 nan 8.210 nan 0.000 0.448 400 M N 7.206 126.602 119.600 -0.341 0.000 2.144 400 M HA 0.541 5.021 4.480 0.000 0.000 0.356 400 M C -0.689 175.384 176.300 -0.379 0.000 1.217 400 M CA -0.078 54.995 55.300 -0.377 0.000 1.087 400 M CB 1.357 33.763 32.600 -0.324 0.000 1.609 400 M HN 0.422 nan 8.290 nan 0.000 0.467 401 I N 2.757 123.024 120.570 -0.505 0.000 2.478 401 I HA 0.832 5.002 4.170 0.000 0.000 0.287 401 I C -0.487 175.502 176.117 -0.213 0.000 1.042 401 I CA -0.436 60.582 61.300 -0.470 0.000 1.067 401 I CB 1.810 39.283 38.000 -0.880 0.000 1.233 401 I HN 0.874 nan 8.210 nan 0.000 0.431 402 A N 4.660 127.453 122.820 -0.045 0.000 2.536 402 A HA 0.822 5.142 4.320 0.000 0.000 0.293 402 A C -1.727 175.881 177.584 0.041 0.000 1.119 402 A CA -0.483 51.576 52.037 0.037 0.000 0.654 402 A CB 1.532 20.564 19.000 0.054 0.000 1.291 402 A HN 0.644 nan 8.150 nan 0.000 0.439 403 C N -0.285 119.030 119.300 0.026 0.000 2.614 403 C HA 0.876 5.336 4.460 0.000 0.000 0.320 403 C C 1.396 176.362 174.990 -0.041 0.000 1.200 403 C CA 0.599 59.594 59.018 -0.038 0.000 1.700 403 C CB 0.629 28.349 27.740 -0.034 0.000 2.275 403 C HN 2.518 nan 8.230 nan 0.000 0.492 404 G N 2.560 111.285 108.800 -0.125 0.000 2.611 404 G HA2 -0.318 3.642 3.960 0.000 0.000 0.301 404 G HA3 -0.318 3.642 3.960 0.000 0.000 0.301 404 G C 0.966 175.697 174.900 -0.281 0.000 1.233 404 G CA 0.920 45.913 45.100 -0.179 0.000 0.993 404 G HN 0.776 nan 8.290 nan 0.000 0.553 405 T N 0.880 115.360 114.554 -0.123 0.000 2.833 405 T HA -0.034 4.316 4.350 0.000 0.000 0.269 405 T C 2.755 177.536 174.700 0.135 0.000 1.054 405 T CA 2.174 64.279 62.100 0.009 0.000 1.135 405 T CB -0.368 68.546 68.868 0.077 0.000 0.869 405 T HN 0.499 nan 8.240 nan 0.000 0.466 406 S N 0.340 116.091 115.700 0.085 0.000 2.383 406 S HA -0.082 4.388 4.470 0.000 0.000 0.227 406 S C 1.663 176.312 174.600 0.081 0.000 1.026 406 S CA 0.807 59.067 58.200 0.101 0.000 0.981 406 S CB -0.446 62.796 63.200 0.070 0.000 0.818 406 S HN 0.659 nan 8.310 nan 0.000 0.472 407 Y N 2.220 122.465 120.300 -0.092 0.000 2.165 407 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 407 Y C 2.070 177.970 175.900 0.000 0.000 1.155 407 Y CA 1.955 59.993 58.100 -0.102 0.000 1.164 407 Y CB -0.783 37.573 38.460 -0.174 0.000 0.978 407 Y HN 0.449 nan 8.280 nan 0.000 0.513 408 H N -1.108 117.955 119.070 -0.011 0.000 2.387 408 H HA -0.139 4.417 4.556 0.000 0.000 0.299 408 H C 2.507 177.868 175.328 0.055 0.000 1.090 408 H CA 1.199 57.217 56.048 -0.051 0.000 1.332 408 H CB -0.138 29.649 29.762 0.041 0.000 1.386 408 H HN 0.475 nan 8.280 nan 0.000 0.516 409 S N -0.011 115.837 115.700 0.247 0.000 2.423 409 S HA -0.163 4.307 4.470 0.000 0.000 0.231 409 S C 2.214 176.723 174.600 -0.153 0.000 1.014 409 S CA 1.103 59.283 58.200 -0.033 0.000 0.965 409 S CB -0.635 62.509 63.200 -0.094 0.000 0.785 409 S HN 0.438 nan 8.310 nan 0.000 0.495 410 C N 1.241 120.459 119.300 -0.138 0.000 2.476 410 C HA 0.248 4.708 4.460 0.000 0.000 0.278 410 C C 2.682 177.539 174.990 -0.221 0.000 1.274 410 C CA 0.287 59.191 59.018 -0.190 0.000 1.713 410 C CB -1.545 26.068 27.740 -0.211 0.000 2.039 410 C HN 0.579 nan 8.230 nan 0.000 0.484 411 L N 1.229 122.284 121.223 -0.280 0.000 2.083 411 L HA -0.147 4.193 4.340 0.000 0.000 0.209 411 L C 2.815 179.602 176.870 -0.137 0.000 1.083 411 L CA 1.556 56.267 54.840 -0.216 0.000 0.752 411 L CB -0.718 41.198 42.059 -0.239 0.000 0.899 411 L HN 0.333 nan 8.230 nan 0.000 0.433 412 A N -0.434 122.282 122.820 -0.174 0.000 2.125 412 A HA -0.146 4.174 4.320 0.000 0.000 0.219 412 A C 2.052 179.418 177.584 -0.363 0.000 1.156 412 A CA 1.943 53.824 52.037 -0.260 0.000 0.671 412 A CB -0.590 18.172 19.000 -0.396 0.000 0.794 412 A HN 0.534 nan 8.150 nan 0.000 0.459 413 T N -4.685 109.707 114.554 -0.271 0.000 3.043 413 T HA 0.203 4.553 4.350 0.000 0.000 0.272 413 T C 1.506 176.250 174.700 0.073 0.000 0.990 413 T CA 0.282 62.299 62.100 -0.139 0.000 0.897 413 T CB -0.053 68.754 68.868 -0.102 0.000 1.111 413 T HN 0.418 nan 8.240 nan 0.000 0.529 414 R N 1.543 122.044 120.500 0.002 0.000 2.091 414 R HA -0.085 4.255 4.340 0.000 0.000 0.238 414 R C 2.474 178.815 176.300 0.068 0.000 1.136 414 R CA 1.796 57.902 56.100 0.010 0.000 0.959 414 R CB -0.615 29.650 30.300 -0.059 0.000 0.856 414 R HN 0.386 nan 8.270 nan 0.000 0.437 415 S N 0.240 115.973 115.700 0.055 0.000 2.368 415 S HA -0.148 4.322 4.470 0.000 0.000 0.225 415 S C 1.887 176.548 174.600 0.102 0.000 1.030 415 S CA 1.264 59.492 58.200 0.046 0.000 0.999 415 S CB -0.230 62.943 63.200 -0.044 0.000 0.844 415 S HN 0.386 nan 8.310 nan 0.000 0.459 416 I N 0.610 121.266 120.570 0.143 0.000 2.439 416 I HA 0.073 4.243 4.170 0.000 0.000 0.251 416 I C 1.670 177.772 176.117 -0.024 0.000 1.139 416 I CA 1.024 62.364 61.300 0.066 0.000 1.438 416 I CB -0.580 37.433 38.000 0.021 0.000 1.085 416 I HN 0.301 nan 8.210 nan 0.000 0.427 417 F N 1.266 121.177 119.950 -0.065 0.000 2.095 417 F HA -0.230 4.297 4.527 0.000 0.000 0.298 417 F C 2.471 178.224 175.800 -0.078 0.000 1.104 417 F CA 2.078 60.012 58.000 -0.109 0.000 1.232 417 F CB -0.481 38.423 39.000 -0.161 0.000 0.987 417 F HN 0.134 nan 8.300 nan 0.000 0.475 418 E N -0.349 119.936 120.200 0.142 0.000 2.051 418 E HA -0.271 4.079 4.350 0.000 0.000 0.192 418 E C 2.132 178.757 176.600 0.041 0.000 0.991 418 E CA 1.415 57.855 56.400 0.066 0.000 0.799 418 E CB -0.364 29.356 29.700 0.034 0.000 0.748 418 E HN 0.503 nan 8.360 nan 0.000 0.449 419 E N 1.037 121.260 120.200 0.039 0.000 2.051 419 E HA -0.207 4.143 4.350 0.000 0.000 0.192 419 E C 2.138 178.752 176.600 0.024 0.000 0.991 419 E CA 0.953 57.372 56.400 0.032 0.000 0.799 419 E CB -0.006 29.723 29.700 0.048 0.000 0.748 419 E HN 0.213 nan 8.360 nan 0.000 0.449 420 L N 0.239 121.465 121.223 0.004 0.000 2.109 420 L HA -0.078 4.262 4.340 0.000 0.000 0.207 420 L C 2.783 179.660 176.870 0.011 0.000 1.086 420 L CA 1.587 56.430 54.840 0.005 0.000 0.760 420 L CB -0.328 41.704 42.059 -0.046 0.000 0.910 420 L HN 0.358 nan 8.230 nan 0.000 0.437 421 T N -5.004 109.554 114.554 0.007 0.000 3.015 421 T HA 0.052 4.402 4.350 0.000 0.000 0.250 421 T C 0.829 175.543 174.700 0.024 0.000 1.057 421 T CA 0.075 62.186 62.100 0.020 0.000 1.066 421 T CB 0.140 69.030 68.868 0.035 0.000 0.959 421 T HN 0.324 nan 8.240 nan 0.000 0.488 422 E N 0.652 120.866 120.200 0.025 0.000 2.883 422 E HA -0.160 4.190 4.350 0.000 0.000 0.271 422 E C -0.596 176.015 176.600 0.019 0.000 1.049 422 E CA 0.337 56.749 56.400 0.020 0.000 0.817 422 E CB -1.817 27.891 29.700 0.015 0.000 1.407 422 E HN 0.666 nan 8.360 nan 0.000 0.434 423 I N 0.913 121.498 120.570 0.025 0.000 2.385 423 I HA 0.244 4.414 4.170 0.000 0.000 0.294 423 I C -2.005 174.117 176.117 0.008 0.000 0.988 423 I CA -2.367 58.944 61.300 0.018 0.000 1.265 423 I CB 0.862 38.875 38.000 0.021 0.000 1.388 423 I HN -0.249 nan 8.210 nan 0.000 0.480 424 P HA 0.061 nan 4.420 nan 0.000 0.265 424 P C -1.038 176.243 177.300 -0.032 0.000 1.193 424 P CA 0.048 63.143 63.100 -0.009 0.000 0.765 424 P CB 0.501 32.200 31.700 -0.001 0.000 0.823 425 V N 2.831 122.716 119.914 -0.047 0.000 2.525 425 V HA 0.440 4.561 4.120 0.000 0.000 0.299 425 V C 0.054 176.094 176.094 -0.089 0.000 1.034 425 V CA -0.461 61.777 62.300 -0.103 0.000 0.863 425 V CB 1.806 33.548 31.823 -0.135 0.000 0.999 425 V HN 0.666 nan 8.190 nan 0.000 0.423 426 S N 3.910 119.551 115.700 -0.097 0.000 2.607 426 S HA 0.880 5.351 4.470 0.000 0.000 0.303 426 S C -0.900 173.638 174.600 -0.104 0.000 1.086 426 S CA -0.812 57.347 58.200 -0.068 0.000 0.995 426 S CB 2.199 65.385 63.200 -0.022 0.000 1.084 426 S HN 0.425 nan 8.310 nan 0.000 0.507 427 V N 2.034 121.913 119.914 -0.059 0.000 2.407 427 V HA 0.528 4.648 4.120 0.000 0.000 0.291 427 V C -0.693 175.451 176.094 0.082 0.000 1.018 427 V CA -0.511 61.756 62.300 -0.055 0.000 0.842 427 V CB 1.395 33.153 31.823 -0.108 0.000 0.996 427 V HN 0.909 nan 8.190 nan 0.000 0.426 428 E N 3.243 123.475 120.200 0.053 0.000 2.199 428 E HA 0.433 4.783 4.350 0.000 0.000 0.269 428 E C -0.968 175.687 176.600 0.091 0.000 0.899 428 E CA -1.032 55.413 56.400 0.075 0.000 0.772 428 E CB 3.093 32.752 29.700 -0.067 0.000 1.155 428 E HN 0.485 nan 8.360 nan 0.000 0.408 429 L N 2.430 123.626 121.223 -0.045 0.000 2.360 429 L HA 0.167 4.507 4.340 0.000 0.000 0.276 429 L C 1.213 178.023 176.870 -0.100 0.000 1.121 429 L CA 0.433 55.103 54.840 -0.282 0.000 0.845 429 L CB 0.890 42.638 42.059 -0.518 0.000 1.143 429 L HN 0.744 nan 8.230 nan 0.000 0.452 430 A N 3.131 125.907 122.820 -0.074 0.000 1.892 430 A HA -0.243 4.077 4.320 0.000 0.000 0.218 430 A C 2.211 179.826 177.584 0.053 0.000 1.188 430 A CA 2.315 54.355 52.037 0.005 0.000 0.631 430 A CB -1.024 17.991 19.000 0.025 0.000 0.822 430 A HN 0.974 nan 8.150 nan 0.000 0.447 431 S N -0.221 115.471 115.700 -0.013 0.000 2.382 431 S HA -0.209 4.261 4.470 0.000 0.000 0.228 431 S C 1.642 176.231 174.600 -0.018 0.000 1.027 431 S CA 1.689 59.879 58.200 -0.017 0.000 0.991 431 S CB -0.557 62.617 63.200 -0.043 0.000 0.823 431 S HN 0.620 nan 8.310 nan 0.000 0.469 432 D N 0.503 120.889 120.400 -0.023 0.000 2.149 432 D HA -0.061 4.580 4.640 0.000 0.000 0.201 432 D C 1.622 177.928 176.300 0.010 0.000 0.972 432 D CA 0.751 54.738 54.000 -0.022 0.000 0.835 432 D CB -0.432 40.346 40.800 -0.036 0.000 0.966 432 D HN 0.369 nan 8.370 nan 0.000 0.476 433 F N 0.864 120.744 119.950 -0.118 0.000 2.091 433 F HA -0.169 4.358 4.527 0.000 0.000 0.299 433 F C 1.809 177.475 175.800 -0.223 0.000 1.103 433 F CA 1.527 59.441 58.000 -0.143 0.000 1.228 433 F CB -0.359 38.562 39.000 -0.133 0.000 0.984 433 F HN 0.008 nan 8.300 nan 0.000 0.477 434 L N -0.045 121.079 121.223 -0.165 0.000 2.056 434 L HA -0.208 4.132 4.340 0.000 0.000 0.207 434 L C 2.201 178.916 176.870 -0.259 0.000 1.078 434 L CA 1.401 56.037 54.840 -0.341 0.000 0.749 434 L CB -0.916 41.057 42.059 -0.144 0.000 0.901 434 L HN 0.066 nan 8.230 nan 0.000 0.433 435 D N 0.285 120.597 120.400 -0.146 0.000 2.123 435 D HA -0.164 4.476 4.640 0.000 0.000 0.196 435 D C 2.216 178.444 176.300 -0.120 0.000 0.992 435 D CA 1.207 55.144 54.000 -0.106 0.000 0.833 435 D CB -0.172 40.587 40.800 -0.067 0.000 0.954 435 D HN 0.313 nan 8.370 nan 0.000 0.455 436 R N 0.282 120.693 120.500 -0.149 0.000 2.307 436 R HA 0.146 4.486 4.340 0.000 0.000 0.199 436 R C 0.164 176.358 176.300 -0.177 0.000 1.000 436 R CA -0.065 55.953 56.100 -0.135 0.000 1.023 436 R CB 0.053 30.288 30.300 -0.107 0.000 0.908 436 R HN 0.105 nan 8.270 nan 0.000 0.473 437 R N 1.020 121.353 120.500 -0.279 0.000 3.225 437 R HA -0.144 4.196 4.340 0.000 0.000 0.245 437 R C -0.284 175.873 176.300 -0.237 0.000 0.928 437 R CA 0.550 56.484 56.100 -0.277 0.000 0.632 437 R CB -2.009 28.249 30.300 -0.070 0.000 1.038 437 R HN 0.043 nan 8.270 nan 0.000 0.461 438 S N 1.108 116.524 115.700 -0.474 0.000 2.525 438 S HA 0.204 4.674 4.470 0.000 0.000 0.285 438 S C -1.729 172.802 174.600 -0.114 0.000 1.283 438 S CA -1.282 56.755 58.200 -0.272 0.000 1.072 438 S CB 0.581 63.610 63.200 -0.285 0.000 0.867 438 S HN 0.093 nan 8.310 nan 0.000 0.492 439 P HA 0.253 nan 4.420 nan 0.000 0.271 439 P C -1.103 176.131 177.300 -0.110 0.000 1.216 439 P CA -0.329 62.720 63.100 -0.085 0.000 0.776 439 P CB 0.664 32.409 31.700 0.075 0.000 0.881 440 V N 3.668 123.338 119.914 -0.407 0.000 2.876 440 V HA 0.583 4.703 4.120 0.000 0.000 0.312 440 V C -0.452 175.245 176.094 -0.661 0.000 1.085 440 V CA -0.263 61.916 62.300 -0.202 0.000 0.945 440 V CB 1.568 33.484 31.823 0.155 0.000 1.017 440 V HN 0.405 nan 8.190 nan 0.000 0.428 441 F N 1.250 121.252 119.950 0.088 0.000 2.706 441 F HA 0.521 5.048 4.527 0.000 0.000 0.328 441 F C 1.179 177.014 175.800 0.059 0.000 1.123 441 F CA -0.895 57.137 58.000 0.054 0.000 0.978 441 F CB 1.309 40.333 39.000 0.040 0.000 1.404 441 F HN 0.472 nan 8.300 nan 0.000 0.497 442 R N 0.664 121.329 120.500 0.276 0.000 2.117 442 R HA -0.174 4.166 4.340 0.000 0.000 0.243 442 R C 0.703 177.086 176.300 0.138 0.000 1.143 442 R CA 2.462 58.658 56.100 0.160 0.000 0.968 442 R CB -0.600 29.774 30.300 0.124 0.000 0.863 442 R HN 0.728 nan 8.270 nan 0.000 0.444 443 D N -0.335 120.156 120.400 0.152 0.000 2.328 443 D HA 0.003 4.644 4.640 0.000 0.000 0.226 443 D C -0.632 175.739 176.300 0.117 0.000 1.066 443 D CA -0.014 54.053 54.000 0.111 0.000 0.861 443 D CB -0.143 40.704 40.800 0.078 0.000 0.912 443 D HN 0.141 nan 8.370 nan 0.000 0.521 444 D N 0.171 120.657 120.400 0.143 0.000 2.193 444 D HA 0.300 4.940 4.640 0.000 0.000 0.249 444 D C -0.321 176.040 176.300 0.102 0.000 1.034 444 D CA -0.099 53.974 54.000 0.122 0.000 0.902 444 D CB 1.696 42.585 40.800 0.149 0.000 1.182 444 D HN -0.169 nan 8.370 nan 0.000 0.436 445 T N 1.455 116.051 114.554 0.070 0.000 2.770 445 T HA 0.329 4.679 4.350 0.000 0.000 0.283 445 T C -0.342 174.368 174.700 0.017 0.000 0.988 445 T CA -0.380 61.764 62.100 0.074 0.000 0.957 445 T CB 0.404 69.323 68.868 0.086 0.000 0.930 445 T HN 0.329 nan 8.240 nan 0.000 0.443 446 C N 4.084 123.406 119.300 0.037 0.000 2.281 446 C HA 0.643 5.103 4.460 0.000 0.000 0.325 446 C C 0.301 175.179 174.990 -0.187 0.000 1.282 446 C CA -0.880 58.060 59.018 -0.130 0.000 1.640 446 C CB -0.033 27.709 27.740 0.004 0.000 2.288 446 C HN 0.652 nan 8.230 nan 0.000 0.507 447 V N 4.344 124.016 119.914 -0.403 0.000 2.357 447 V HA 0.447 4.567 4.120 0.000 0.000 0.284 447 V C -0.567 175.256 176.094 -0.450 0.000 1.018 447 V CA -0.211 61.958 62.300 -0.219 0.000 0.841 447 V CB 0.781 32.543 31.823 -0.103 0.000 0.991 447 V HN 0.699 nan 8.190 nan 0.000 0.437 448 F N 3.833 123.743 119.950 -0.066 0.000 2.411 448 F HA 0.627 5.154 4.527 0.000 0.000 0.352 448 F C 0.085 175.855 175.800 -0.051 0.000 1.123 448 F CA -0.738 57.217 58.000 -0.075 0.000 1.044 448 F CB 1.899 40.852 39.000 -0.080 0.000 1.135 448 F HN 0.174 nan 8.300 nan 0.000 0.461 449 V N 2.622 122.585 119.914 0.081 0.000 2.448 449 V HA 0.700 4.820 4.120 0.000 0.000 0.295 449 V C -0.513 175.625 176.094 0.073 0.000 1.025 449 V CA -0.500 61.837 62.300 0.061 0.000 0.859 449 V CB 1.745 33.583 31.823 0.023 0.000 0.988 449 V HN 0.751 nan 8.190 nan 0.000 0.431 450 S N 2.634 118.373 115.700 0.067 0.000 2.563 450 S HA 0.262 4.732 4.470 0.000 0.000 0.279 450 S C 0.210 174.841 174.600 0.051 0.000 1.155 450 S CA -0.415 57.820 58.200 0.058 0.000 0.928 450 S CB 2.060 65.292 63.200 0.054 0.000 1.107 450 S HN 0.730 nan 8.310 nan 0.000 0.462 451 Q N 2.645 122.474 119.800 0.048 0.000 2.016 451 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 451 Q C 1.880 177.899 176.000 0.030 0.000 0.978 451 Q CA 2.689 58.518 55.803 0.044 0.000 0.833 451 Q CB -0.546 28.219 28.738 0.044 0.000 0.895 451 Q HN 0.860 nan 8.270 nan 0.000 0.427 452 S N -1.487 114.225 115.700 0.021 0.000 2.436 452 S HA 0.093 4.563 4.470 0.000 0.000 0.228 452 S C 1.501 176.106 174.600 0.007 0.000 1.014 452 S CA 1.032 59.237 58.200 0.008 0.000 0.950 452 S CB -0.146 63.055 63.200 0.001 0.000 0.784 452 S HN 0.629 nan 8.310 nan 0.000 0.504 453 G N 1.171 109.979 108.800 0.014 0.000 2.166 453 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 453 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 453 G C 0.465 175.357 174.900 -0.012 0.000 0.986 453 G CA 0.603 45.706 45.100 0.005 0.000 0.683 453 G HN 0.565 nan 8.290 nan 0.000 0.527 454 E N -0.336 119.858 120.200 -0.010 0.000 2.641 454 E HA 0.086 4.436 4.350 0.000 0.000 0.224 454 E C 0.586 177.177 176.600 -0.014 0.000 0.951 454 E CA 0.253 56.643 56.400 -0.017 0.000 1.102 454 E CB 0.412 30.102 29.700 -0.016 0.000 1.091 454 E HN 0.401 nan 8.360 nan 0.000 0.507 455 T N 1.696 116.245 114.554 -0.007 0.000 2.867 455 T HA 0.170 4.520 4.350 0.000 0.000 0.297 455 T C 1.454 176.150 174.700 -0.007 0.000 0.989 455 T CA 0.510 62.607 62.100 -0.005 0.000 1.159 455 T CB 1.466 70.335 68.868 0.003 0.000 0.928 455 T HN 0.120 nan 8.240 nan 0.000 0.538 456 A N 3.584 126.400 122.820 -0.008 0.000 1.892 456 A HA -0.156 4.164 4.320 0.000 0.000 0.218 456 A C 2.107 179.690 177.584 -0.002 0.000 1.188 456 A CA 1.555 53.587 52.037 -0.008 0.000 0.631 456 A CB -0.448 18.547 19.000 -0.008 0.000 0.822 456 A HN 0.788 nan 8.150 nan 0.000 0.447 457 D N -0.355 120.047 120.400 0.002 0.000 2.144 457 D HA -0.060 4.580 4.640 0.000 0.000 0.199 457 D C 2.284 178.607 176.300 0.039 0.000 0.984 457 D CA 1.454 55.463 54.000 0.014 0.000 0.834 457 D CB -0.255 40.546 40.800 0.002 0.000 0.955 457 D HN 0.394 nan 8.370 nan 0.000 0.465 458 S N 0.270 115.992 115.700 0.037 0.000 2.368 458 S HA -0.043 4.427 4.470 0.000 0.000 0.224 458 S C 2.195 176.796 174.600 0.002 0.000 1.029 458 S CA 0.370 58.614 58.200 0.074 0.000 0.988 458 S CB -0.015 63.232 63.200 0.077 0.000 0.838 458 S HN 0.253 nan 8.310 nan 0.000 0.462 459 I N 1.444 121.992 120.570 -0.036 0.000 2.226 459 I HA -0.186 3.985 4.170 0.000 0.000 0.245 459 I C 2.032 178.116 176.117 -0.055 0.000 1.100 459 I CA 1.065 62.315 61.300 -0.084 0.000 1.374 459 I CB -0.371 37.591 38.000 -0.063 0.000 1.057 459 I HN 0.231 nan 8.210 nan 0.000 0.413 460 L N 0.421 121.644 121.223 -0.001 0.000 2.046 460 L HA -0.215 4.125 4.340 0.000 0.000 0.208 460 L C 2.845 179.774 176.870 0.099 0.000 1.077 460 L CA 1.405 56.267 54.840 0.037 0.000 0.747 460 L CB -0.755 41.326 42.059 0.036 0.000 0.896 460 L HN 0.249 nan 8.230 nan 0.000 0.432 461 A N -0.129 122.771 122.820 0.134 0.000 1.902 461 A HA -0.211 4.109 4.320 0.000 0.000 0.217 461 A C 2.192 179.951 177.584 0.291 0.000 1.181 461 A CA 1.501 53.717 52.037 0.298 0.000 0.623 461 A CB -0.640 18.554 19.000 0.324 0.000 0.818 461 A HN 0.313 nan 8.150 nan 0.000 0.443 462 L N -0.299 120.864 121.223 -0.100 0.000 2.012 462 L HA -0.196 4.144 4.340 0.000 0.000 0.210 462 L C 2.368 179.143 176.870 -0.158 0.000 1.073 462 L CA 2.207 56.705 54.840 -0.569 0.000 0.748 462 L CB -0.853 40.699 42.059 -0.845 0.000 0.891 462 L HN 0.386 nan 8.230 nan 0.000 0.431 463 Q N -1.418 118.346 119.800 -0.059 0.000 2.124 463 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 463 Q C 2.209 178.265 176.000 0.094 0.000 0.977 463 Q CA 2.068 57.871 55.803 0.000 0.000 0.850 463 Q CB -0.693 28.046 28.738 0.003 0.000 0.901 463 Q HN 0.694 nan 8.270 nan 0.000 0.429 464 Y N 0.434 120.760 120.300 0.044 0.000 2.200 464 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 464 Y C 2.405 178.365 175.900 0.099 0.000 1.137 464 Y CA 1.383 59.526 58.100 0.072 0.000 1.163 464 Y CB -0.390 38.142 38.460 0.122 0.000 0.988 464 Y HN 0.107 nan 8.280 nan 0.000 0.518 465 C N 0.129 119.670 119.300 0.401 0.000 2.446 465 C HA -0.122 4.338 4.460 0.000 0.000 0.277 465 C C 2.797 177.868 174.990 0.135 0.000 1.275 465 C CA 0.960 60.161 59.018 0.304 0.000 1.727 465 C CB -1.442 26.573 27.740 0.458 0.000 2.010 465 C HN 0.597 nan 8.230 nan 0.000 0.486 466 L N 0.654 121.925 121.223 0.080 0.000 2.046 466 L HA -0.179 4.161 4.340 0.000 0.000 0.208 466 L C 2.777 179.660 176.870 0.023 0.000 1.077 466 L CA 1.706 56.570 54.840 0.040 0.000 0.747 466 L CB -0.714 41.314 42.059 -0.052 0.000 0.896 466 L HN 0.443 nan 8.230 nan 0.000 0.432 467 E N 0.392 120.578 120.200 -0.023 0.000 2.204 467 E HA -0.211 4.139 4.350 0.000 0.000 0.195 467 E C 2.035 178.584 176.600 -0.085 0.000 0.990 467 E CA 0.862 57.228 56.400 -0.057 0.000 0.821 467 E CB 0.178 29.826 29.700 -0.087 0.000 0.750 467 E HN 0.403 nan 8.360 nan 0.000 0.477 468 R N -1.211 119.215 120.500 -0.124 0.000 2.313 468 R HA 0.067 4.407 4.340 0.000 0.000 0.199 468 R C 1.180 177.462 176.300 -0.029 0.000 0.958 468 R CA 0.528 56.540 56.100 -0.147 0.000 1.047 468 R CB 0.465 30.581 30.300 -0.308 0.000 0.955 468 R HN 0.288 nan 8.270 nan 0.000 0.481 469 G N 0.075 108.894 108.800 0.032 0.000 2.157 469 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 469 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 469 G C 0.237 175.202 174.900 0.109 0.000 0.979 469 G CA -0.027 45.120 45.100 0.079 0.000 0.650 469 G HN 0.501 nan 8.290 nan 0.000 0.529 470 A N -0.388 122.507 122.820 0.126 0.000 2.366 470 A HA 0.705 5.025 4.320 0.000 0.000 0.249 470 A C 0.500 178.191 177.584 0.179 0.000 1.084 470 A CA 0.218 52.346 52.037 0.151 0.000 0.794 470 A CB 0.651 19.754 19.000 0.171 0.000 1.034 470 A HN 1.545 nan 8.150 nan 0.000 0.491 471 L N 1.672 122.972 121.223 0.128 0.000 2.349 471 L HA 0.535 4.875 4.340 0.000 0.000 0.275 471 L C 0.598 177.602 176.870 0.223 0.000 1.115 471 L CA 0.819 55.709 54.840 0.084 0.000 0.820 471 L CB 0.891 42.989 42.059 0.064 0.000 1.135 471 L HN 0.823 nan 8.230 nan 0.000 0.445 472 T N 2.474 117.263 114.554 0.392 0.000 2.863 472 T HA 0.789 5.140 4.350 0.000 0.000 0.285 472 T C -0.755 174.015 174.700 0.117 0.000 1.009 472 T CA -0.756 61.524 62.100 0.300 0.000 0.989 472 T CB 1.492 70.489 68.868 0.216 0.000 1.004 472 T HN 0.401 nan 8.240 nan 0.000 0.455 473 V N 1.886 121.882 119.914 0.137 0.000 2.638 473 V HA 0.798 4.918 4.120 0.000 0.000 0.306 473 V C 0.644 176.765 176.094 0.044 0.000 1.052 473 V CA -0.787 61.500 62.300 -0.022 0.000 0.885 473 V CB 1.907 33.718 31.823 -0.020 0.000 0.999 473 V HN 1.286 nan 8.190 nan 0.000 0.424 474 G N 4.325 113.079 108.800 -0.076 0.000 2.371 474 G HA2 0.700 4.661 3.960 0.000 0.000 0.326 474 G HA3 0.700 4.661 3.960 0.000 0.000 0.326 474 G C -0.868 173.978 174.900 -0.090 0.000 1.127 474 G CA -0.420 44.657 45.100 -0.039 0.000 0.885 474 G HN 0.459 nan 8.290 nan 0.000 0.477 475 I N 2.836 123.395 120.570 -0.018 0.000 2.495 475 I HA 0.296 4.466 4.170 0.000 0.000 0.277 475 I C -0.506 175.623 176.117 0.021 0.000 1.045 475 I CA -0.607 60.681 61.300 -0.019 0.000 1.135 475 I CB 0.845 38.862 38.000 0.029 0.000 1.241 475 I HN 0.054 nan 8.210 nan 0.000 0.469 476 V N 5.365 125.296 119.914 0.029 0.000 2.876 476 V HA 0.411 4.531 4.120 0.000 0.000 0.312 476 V C 0.754 176.920 176.094 0.121 0.000 1.085 476 V CA -0.589 61.758 62.300 0.078 0.000 0.945 476 V CB 2.557 34.435 31.823 0.091 0.000 1.017 476 V HN 0.594 nan 8.190 nan 0.000 0.428 477 N N 1.123 119.873 118.700 0.083 0.000 2.387 477 N HA -0.002 4.739 4.740 0.000 0.000 0.176 477 N C 0.756 176.283 175.510 0.029 0.000 1.022 477 N CA 0.628 53.715 53.050 0.062 0.000 0.883 477 N CB 0.300 38.813 38.487 0.042 0.000 1.019 477 N HN 0.620 nan 8.380 nan 0.000 0.435 478 S N 0.896 116.609 115.700 0.021 0.000 2.405 478 S HA 0.203 4.673 4.470 0.000 0.000 0.291 478 S C -0.261 174.300 174.600 -0.065 0.000 1.137 478 S CA -0.532 57.653 58.200 -0.025 0.000 1.061 478 S CB 0.863 64.054 63.200 -0.015 0.000 1.001 478 S HN 0.036 nan 8.310 nan 0.000 0.507 479 V N 3.503 123.295 119.914 -0.203 0.000 2.599 479 V HA 0.287 4.407 4.120 0.000 0.000 0.300 479 V C 1.489 177.471 176.094 -0.187 0.000 1.034 479 V CA 0.934 62.961 62.300 -0.455 0.000 1.115 479 V CB 0.167 31.667 31.823 -0.538 0.000 0.934 479 V HN 1.185 nan 8.190 nan 0.000 0.485 480 G N 3.930 112.690 108.800 -0.066 0.000 2.168 480 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 480 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 480 G C 0.404 175.301 174.900 -0.004 0.000 0.997 480 G CA 0.427 45.527 45.100 -0.000 0.000 0.708 480 G HN 1.190 nan 8.290 nan 0.000 0.520 481 S N -0.802 114.900 115.700 0.004 0.000 2.617 481 S HA 0.603 5.073 4.470 0.000 0.000 0.259 481 S C 1.640 176.231 174.600 -0.014 0.000 1.301 481 S CA 0.558 58.754 58.200 -0.007 0.000 0.984 481 S CB 1.323 64.522 63.200 -0.002 0.000 0.954 481 S HN 0.527 nan 8.310 nan 0.000 0.572 482 S N 0.644 116.326 115.700 -0.029 0.000 2.359 482 S HA -0.114 4.357 4.470 0.000 0.000 0.224 482 S C 2.106 176.662 174.600 -0.073 0.000 1.035 482 S CA 1.483 59.653 58.200 -0.050 0.000 1.018 482 S CB -0.527 62.642 63.200 -0.053 0.000 0.876 482 S HN 0.596 nan 8.310 nan 0.000 0.448 483 M N 1.235 120.793 119.600 -0.070 0.000 2.159 483 M HA -0.044 4.436 4.480 0.000 0.000 0.263 483 M C 2.497 178.742 176.300 -0.091 0.000 1.063 483 M CA 1.201 56.439 55.300 -0.103 0.000 1.110 483 M CB -1.747 30.814 32.600 -0.064 0.000 1.374 483 M HN 0.392 nan 8.290 nan 0.000 0.411 484 S N 0.360 116.044 115.700 -0.026 0.000 2.356 484 S HA -0.120 4.350 4.470 0.000 0.000 0.223 484 S C 2.074 176.650 174.600 -0.040 0.000 1.032 484 S CA 1.118 59.320 58.200 0.003 0.000 1.005 484 S CB -0.007 63.319 63.200 0.210 0.000 0.867 484 S HN 0.451 nan 8.310 nan 0.000 0.449 485 R N 0.368 120.849 120.500 -0.031 0.000 2.083 485 R HA -0.059 4.282 4.340 0.000 0.000 0.237 485 R C 2.721 178.960 176.300 -0.101 0.000 1.137 485 R CA 1.878 57.949 56.100 -0.048 0.000 0.951 485 R CB -0.392 29.884 30.300 -0.039 0.000 0.851 485 R HN 0.581 nan 8.270 nan 0.000 0.434 486 Q N 0.161 119.879 119.800 -0.137 0.000 2.311 486 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 486 Q C 0.444 176.271 176.000 -0.288 0.000 0.954 486 Q CA 0.945 56.630 55.803 -0.196 0.000 0.885 486 Q CB 0.261 28.880 28.738 -0.197 0.000 0.963 486 Q HN 0.379 nan 8.270 nan 0.000 0.471 487 T N -2.154 112.237 114.554 -0.270 0.000 2.898 487 T HA 0.050 4.401 4.350 0.000 0.000 0.301 487 T C 0.381 174.879 174.700 -0.336 0.000 1.049 487 T CA -0.343 61.575 62.100 -0.303 0.000 1.095 487 T CB 0.818 69.564 68.868 -0.204 0.000 0.976 487 T HN 0.172 nan 8.240 nan 0.000 0.539 488 H N 0.135 119.046 119.070 -0.265 0.000 2.389 488 H HA 0.176 4.732 4.556 0.000 0.000 0.299 488 H C 1.319 176.260 175.328 -0.645 0.000 1.081 488 H CA 1.514 57.325 56.048 -0.395 0.000 1.345 488 H CB -0.034 29.422 29.762 -0.511 0.000 1.393 488 H HN 0.942 nan 8.280 nan 0.000 0.520 489 C N -2.563 116.379 119.300 -0.597 0.000 3.336 489 C HA 0.921 5.381 4.460 0.000 0.000 0.339 489 C C 0.315 175.042 174.990 -0.438 0.000 1.468 489 C CA -0.126 58.498 59.018 -0.657 0.000 1.287 489 C CB 1.625 28.579 27.740 -1.310 0.000 1.682 489 C HN 0.581 nan 8.230 nan 0.000 0.451 490 G N -0.761 107.802 108.800 -0.394 0.000 2.321 490 G HA2 0.583 4.544 3.960 0.000 0.000 0.296 490 G HA3 0.583 4.544 3.960 0.000 0.000 0.296 490 G C -2.255 172.429 174.900 -0.360 0.000 1.287 490 G CA 0.098 44.978 45.100 -0.366 0.000 0.846 490 G HN 1.639 nan 8.290 nan 0.000 0.508 491 V N 0.681 120.398 119.914 -0.328 0.000 2.525 491 V HA 0.438 4.559 4.120 0.000 0.000 0.299 491 V C -0.681 175.292 176.094 -0.202 0.000 1.034 491 V CA -0.761 61.393 62.300 -0.243 0.000 0.863 491 V CB 1.386 33.105 31.823 -0.173 0.000 0.999 491 V HN 0.766 nan 8.190 nan 0.000 0.423 492 H N 4.345 123.385 119.070 -0.051 0.000 2.690 492 H HA 0.306 4.862 4.556 0.000 0.000 0.314 492 H C 1.413 176.728 175.328 -0.022 0.000 1.069 492 H CA -0.249 55.780 56.048 -0.031 0.000 1.436 492 H CB 1.385 31.132 29.762 -0.025 0.000 1.462 492 H HN 0.777 nan 8.280 nan 0.000 0.511 493 I N -0.486 120.150 120.570 0.109 0.000 3.111 493 I HA -0.076 4.094 4.170 0.000 0.000 0.272 493 I C -0.084 176.066 176.117 0.054 0.000 1.268 493 I CA 0.090 61.425 61.300 0.059 0.000 1.467 493 I CB 0.026 38.055 38.000 0.048 0.000 1.087 493 I HN 0.571 nan 8.210 nan 0.000 0.467 494 N N 1.127 119.864 118.700 0.062 0.000 2.754 494 N HA -0.213 4.527 4.740 0.000 0.000 0.248 494 N C 0.842 176.377 175.510 0.042 0.000 1.093 494 N CA 0.978 54.054 53.050 0.043 0.000 0.699 494 N CB -1.379 37.134 38.487 0.042 0.000 1.016 494 N HN 0.735 nan 8.380 nan 0.000 0.552 495 A N -0.354 122.490 122.820 0.040 0.000 2.123 495 A HA 0.494 4.814 4.320 0.000 0.000 0.214 495 A C 1.427 179.034 177.584 0.038 0.000 1.152 495 A CA 1.529 53.592 52.037 0.042 0.000 0.728 495 A CB -0.094 18.931 19.000 0.041 0.000 0.814 495 A HN 1.457 nan 8.150 nan 0.000 0.464 496 G N -0.856 107.961 108.800 0.028 0.000 2.746 496 G HA2 -0.037 3.923 3.960 0.000 0.000 0.685 496 G HA3 -0.037 3.923 3.960 0.000 0.000 0.685 496 G C -3.006 171.904 174.900 0.016 0.000 1.350 496 G CA -0.445 44.669 45.100 0.023 0.000 0.837 496 G HN 0.337 nan 8.290 nan 0.000 0.564 497 P HA 0.325 nan 4.420 nan 0.000 0.271 497 P C -0.464 176.832 177.300 -0.006 0.000 1.218 497 P CA 0.247 63.340 63.100 -0.011 0.000 0.780 497 P CB 1.032 32.714 31.700 -0.030 0.000 0.901 498 E N 1.740 121.929 120.200 -0.017 0.000 2.158 498 E HA 0.275 4.625 4.350 0.000 0.000 0.271 498 E C 0.262 176.828 176.600 -0.057 0.000 0.911 498 E CA -0.555 55.839 56.400 -0.011 0.000 0.767 498 E CB 1.356 31.061 29.700 0.008 0.000 1.120 498 E HN 0.340 nan 8.360 nan 0.000 0.405 499 I N 1.495 122.017 120.570 -0.080 0.000 4.139 499 I HA 0.107 4.277 4.170 0.000 0.000 0.320 499 I C 1.207 177.303 176.117 -0.035 0.000 1.290 499 I CA 0.089 61.288 61.300 -0.169 0.000 1.253 499 I CB 0.581 38.234 38.000 -0.579 0.000 1.122 499 I HN 0.491 nan 8.210 nan 0.000 0.421 500 G N 0.951 109.779 108.800 0.046 0.000 2.484 500 G HA2 0.201 4.161 3.960 0.000 0.000 0.235 500 G HA3 0.201 4.161 3.960 0.000 0.000 0.235 500 G C 1.285 176.206 174.900 0.035 0.000 1.282 500 G CA 0.369 45.510 45.100 0.068 0.000 0.857 500 G HN 0.205 nan 8.290 nan 0.000 0.571 501 V N -0.283 119.655 119.914 0.041 0.000 2.970 501 V HA 0.413 4.533 4.120 0.000 0.000 0.260 501 V C 1.270 177.373 176.094 0.015 0.000 1.100 501 V CA 1.391 63.708 62.300 0.028 0.000 1.122 501 V CB -1.109 30.739 31.823 0.041 0.000 0.721 501 V HN 1.037 nan 8.190 nan 0.000 0.483 502 A N -0.159 122.671 122.820 0.016 0.000 2.380 502 A HA 0.735 5.056 4.320 0.000 0.000 0.315 502 A C -0.086 177.508 177.584 0.018 0.000 1.101 502 A CA -0.114 51.928 52.037 0.008 0.000 0.771 502 A CB 1.651 20.650 19.000 -0.003 0.000 1.287 502 A HN 0.279 nan 8.150 nan 0.000 0.436 503 S N -0.094 115.620 115.700 0.025 0.000 2.499 503 S HA 0.445 4.915 4.470 0.000 0.000 0.275 503 S C 1.136 175.771 174.600 0.058 0.000 1.257 503 S CA 0.311 58.542 58.200 0.050 0.000 1.050 503 S CB 0.132 63.379 63.200 0.079 0.000 0.937 503 S HN 1.114 nan 8.310 nan 0.000 0.490 504 T N 2.865 117.456 114.554 0.061 0.000 3.393 504 T HA 0.167 4.517 4.350 0.000 0.000 0.231 504 T C 1.583 176.342 174.700 0.098 0.000 0.983 504 T CA 0.079 62.216 62.100 0.060 0.000 1.272 504 T CB -0.577 68.293 68.868 0.004 0.000 1.214 504 T HN 0.630 nan 8.240 nan 0.000 0.368 505 K N 2.022 122.456 120.400 0.058 0.000 2.283 505 K HA 0.327 4.647 4.320 0.000 0.000 0.202 505 K C 2.392 179.037 176.600 0.074 0.000 1.048 505 K CA 1.070 57.389 56.287 0.054 0.000 0.948 505 K CB -0.456 32.062 32.500 0.029 0.000 0.742 505 K HN 0.379 nan 8.250 nan 0.000 0.458 506 A N 0.770 123.643 122.820 0.089 0.000 2.014 506 A HA -0.105 4.215 4.320 0.000 0.000 0.218 506 A C 1.951 179.611 177.584 0.128 0.000 1.163 506 A CA 0.721 52.812 52.037 0.090 0.000 0.652 506 A CB -0.680 18.367 19.000 0.079 0.000 0.808 506 A HN 0.523 nan 8.150 nan 0.000 0.449 507 Y N 1.920 122.251 120.300 0.051 0.000 2.133 507 Y HA -0.238 4.313 4.550 0.000 0.000 0.287 507 Y C 2.851 178.813 175.900 0.104 0.000 1.134 507 Y CA 2.638 60.787 58.100 0.082 0.000 1.133 507 Y CB -0.733 37.775 38.460 0.080 0.000 0.987 507 Y HN 0.413 nan 8.280 nan 0.000 0.502 508 T N -2.922 111.656 114.554 0.040 0.000 2.833 508 T HA -0.151 4.199 4.350 0.000 0.000 0.269 508 T C 2.085 176.726 174.700 -0.099 0.000 1.054 508 T CA 1.539 63.568 62.100 -0.117 0.000 1.135 508 T CB -0.814 68.023 68.868 -0.050 0.000 0.869 508 T HN 0.285 nan 8.240 nan 0.000 0.466 509 S N 1.419 117.105 115.700 -0.022 0.000 2.387 509 S HA -0.065 4.405 4.470 0.000 0.000 0.226 509 S C 2.301 176.906 174.600 0.009 0.000 1.026 509 S CA 0.922 59.122 58.200 -0.001 0.000 0.972 509 S CB -0.344 62.871 63.200 0.025 0.000 0.814 509 S HN 0.609 nan 8.310 nan 0.000 0.477 510 Q N -0.480 119.324 119.800 0.005 0.000 2.050 510 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 510 Q C 1.956 177.979 176.000 0.038 0.000 0.980 510 Q CA 1.642 57.457 55.803 0.019 0.000 0.840 510 Q CB -0.340 28.403 28.738 0.009 0.000 0.898 510 Q HN 0.592 nan 8.270 nan 0.000 0.424 511 Y N 1.292 121.459 120.300 -0.222 0.000 2.128 511 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 511 Y C 1.837 177.671 175.900 -0.109 0.000 1.154 511 Y CA 1.303 59.271 58.100 -0.221 0.000 1.149 511 Y CB -0.420 37.782 38.460 -0.429 0.000 0.976 511 Y HN 0.046 nan 8.280 nan 0.000 0.505 512 I N -0.017 120.631 120.570 0.130 0.000 2.179 512 I HA -0.340 3.830 4.170 0.000 0.000 0.242 512 I C 2.685 178.844 176.117 0.070 0.000 1.088 512 I CA 1.374 62.714 61.300 0.066 0.000 1.357 512 I CB -0.804 37.189 38.000 -0.012 0.000 1.051 512 I HN 0.267 nan 8.210 nan 0.000 0.409 513 A N 0.753 123.613 122.820 0.066 0.000 1.902 513 A HA -0.169 4.151 4.320 0.000 0.000 0.217 513 A C 2.305 179.974 177.584 0.143 0.000 1.181 513 A CA 1.476 53.555 52.037 0.070 0.000 0.623 513 A CB -0.863 18.167 19.000 0.050 0.000 0.818 513 A HN 0.389 nan 8.150 nan 0.000 0.443 514 L N -0.652 120.679 121.223 0.181 0.000 2.046 514 L HA -0.154 4.186 4.340 0.000 0.000 0.208 514 L C 2.512 179.471 176.870 0.148 0.000 1.077 514 L CA 1.004 56.027 54.840 0.305 0.000 0.747 514 L CB -0.478 41.740 42.059 0.266 0.000 0.896 514 L HN 0.249 nan 8.230 nan 0.000 0.432 515 V N -0.434 119.516 119.914 0.061 0.000 2.407 515 V HA -0.311 3.809 4.120 0.000 0.000 0.248 515 V C 2.458 178.487 176.094 -0.110 0.000 1.055 515 V CA 1.776 64.034 62.300 -0.071 0.000 1.049 515 V CB -0.394 31.437 31.823 0.012 0.000 0.662 515 V HN 0.408 nan 8.190 nan 0.000 0.455 516 M N -1.313 118.278 119.600 -0.016 0.000 2.159 516 M HA -0.150 4.330 4.480 0.000 0.000 0.263 516 M C 2.191 178.525 176.300 0.056 0.000 1.063 516 M CA 1.806 57.095 55.300 -0.018 0.000 1.110 516 M CB -0.446 32.151 32.600 -0.004 0.000 1.374 516 M HN 0.431 nan 8.290 nan 0.000 0.411 517 F N 1.457 121.356 119.950 -0.085 0.000 2.146 517 F HA -0.069 4.458 4.527 0.000 0.000 0.298 517 F C 2.384 178.073 175.800 -0.184 0.000 1.096 517 F CA 1.298 59.281 58.000 -0.028 0.000 1.275 517 F CB -0.929 38.164 39.000 0.155 0.000 1.008 517 F HN 0.053 nan 8.300 nan 0.000 0.480 518 A N 0.855 123.330 122.820 -0.576 0.000 1.902 518 A HA -0.153 4.167 4.320 0.000 0.000 0.217 518 A C 2.444 179.813 177.584 -0.357 0.000 1.181 518 A CA 1.750 53.225 52.037 -0.936 0.000 0.623 518 A CB -1.204 16.983 19.000 -1.356 0.000 0.818 518 A HN 0.465 nan 8.150 nan 0.000 0.443 519 L N -0.388 120.671 121.223 -0.273 0.000 2.042 519 L HA -0.193 4.148 4.340 0.000 0.000 0.210 519 L C 2.886 179.794 176.870 0.063 0.000 1.076 519 L CA 1.573 56.265 54.840 -0.247 0.000 0.749 519 L CB -0.483 41.366 42.059 -0.351 0.000 0.893 519 L HN 0.338 nan 8.230 nan 0.000 0.432 520 S N 0.033 115.774 115.700 0.068 0.000 2.368 520 S HA -0.141 4.329 4.470 0.000 0.000 0.225 520 S C 1.948 176.635 174.600 0.145 0.000 1.030 520 S CA 1.192 59.474 58.200 0.137 0.000 0.999 520 S CB -0.327 62.978 63.200 0.176 0.000 0.844 520 S HN 0.301 nan 8.310 nan 0.000 0.459 521 L N 1.614 122.912 121.223 0.124 0.000 2.191 521 L HA -0.052 4.288 4.340 0.000 0.000 0.212 521 L C 1.861 178.772 176.870 0.068 0.000 1.103 521 L CA 1.136 56.033 54.840 0.094 0.000 0.769 521 L CB -0.438 41.637 42.059 0.027 0.000 0.908 521 L HN 0.368 nan 8.230 nan 0.000 0.438 522 S N -1.618 114.139 115.700 0.094 0.000 2.575 522 S HA 0.045 4.515 4.470 0.000 0.000 0.237 522 S C 1.095 175.694 174.600 -0.002 0.000 0.975 522 S CA -0.243 58.012 58.200 0.091 0.000 0.960 522 S CB -0.387 62.906 63.200 0.155 0.000 0.822 522 S HN 0.449 nan 8.310 nan 0.000 0.472 523 N N 1.376 120.084 118.700 0.014 0.000 2.461 523 N HA -0.014 4.726 4.740 0.000 0.000 0.188 523 N C 0.446 175.876 175.510 -0.134 0.000 1.134 523 N CA 0.592 53.577 53.050 -0.107 0.000 0.878 523 N CB -0.409 38.107 38.487 0.049 0.000 0.972 523 N HN 0.389 nan 8.380 nan 0.000 0.456 524 D N -0.573 119.777 120.400 -0.083 0.000 2.340 524 D HA 0.069 4.709 4.640 0.000 0.000 0.217 524 D C -0.698 175.556 176.300 -0.078 0.000 1.081 524 D CA -0.105 53.855 54.000 -0.067 0.000 0.842 524 D CB 0.146 40.929 40.800 -0.028 0.000 0.934 524 D HN 0.154 nan 8.370 nan 0.000 0.511 525 S N -0.029 115.601 115.700 -0.116 0.000 2.429 525 S HA 0.287 4.757 4.470 0.000 0.000 0.302 525 S C 1.417 175.956 174.600 -0.102 0.000 1.115 525 S CA -0.697 57.450 58.200 -0.089 0.000 1.095 525 S CB 0.366 63.522 63.200 -0.072 0.000 0.987 525 S HN 0.154 nan 8.310 nan 0.000 0.474 526 I N 4.209 124.741 120.570 -0.064 0.000 2.226 526 I HA -0.164 4.006 4.170 0.000 0.000 0.245 526 I C 2.600 178.692 176.117 -0.042 0.000 1.100 526 I CA 1.471 62.740 61.300 -0.053 0.000 1.374 526 I CB -0.423 37.557 38.000 -0.034 0.000 1.057 526 I HN 0.807 nan 8.210 nan 0.000 0.413 527 S N 0.616 116.297 115.700 -0.030 0.000 2.419 527 S HA -0.163 4.308 4.470 0.000 0.000 0.233 527 S C 1.983 176.577 174.600 -0.009 0.000 1.016 527 S CA 0.843 59.034 58.200 -0.015 0.000 0.974 527 S CB -0.312 62.884 63.200 -0.007 0.000 0.786 527 S HN 0.286 nan 8.310 nan 0.000 0.492 528 R N 0.891 121.376 120.500 -0.025 0.000 2.297 528 R HA 0.375 4.715 4.340 0.000 0.000 0.197 528 R C 1.948 178.251 176.300 0.005 0.000 0.943 528 R CA 0.390 56.493 56.100 0.005 0.000 1.038 528 R CB -0.344 29.952 30.300 -0.007 0.000 0.957 528 R HN 0.288 nan 8.270 nan 0.000 0.484 529 K N -0.162 120.210 120.400 -0.047 0.000 2.020 529 K HA -0.061 4.259 4.320 0.000 0.000 0.212 529 K C 1.811 178.440 176.600 0.048 0.000 1.050 529 K CA 1.986 58.251 56.287 -0.037 0.000 0.929 529 K CB -0.887 31.589 32.500 -0.040 0.000 0.714 529 K HN 0.233 nan 8.250 nan 0.000 0.443 530 G N -0.065 108.758 108.800 0.038 0.000 2.418 530 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 530 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 530 G C 1.677 176.614 174.900 0.062 0.000 1.158 530 G CA 1.079 46.206 45.100 0.044 0.000 0.771 530 G HN 0.269 nan 8.290 nan 0.000 0.545 531 R N 0.085 120.630 120.500 0.074 0.000 2.081 531 R HA -0.041 4.299 4.340 0.000 0.000 0.235 531 R C 2.220 178.575 176.300 0.091 0.000 1.131 531 R CA 1.591 57.736 56.100 0.074 0.000 0.960 531 R CB -1.190 29.155 30.300 0.075 0.000 0.856 531 R HN 0.554 nan 8.270 nan 0.000 0.436 532 H N 0.101 119.166 119.070 -0.008 0.000 2.289 532 H HA -0.133 4.423 4.556 0.000 0.000 0.296 532 H C 1.812 177.140 175.328 0.000 0.000 1.091 532 H CA 2.159 58.200 56.048 -0.012 0.000 1.274 532 H CB 0.183 29.936 29.762 -0.015 0.000 1.364 532 H HN 0.427 nan 8.280 nan 0.000 0.490 533 E N 0.310 120.597 120.200 0.146 0.000 2.077 533 E HA -0.184 4.166 4.350 0.000 0.000 0.193 533 E C 2.259 178.893 176.600 0.056 0.000 0.989 533 E CA 0.739 57.192 56.400 0.088 0.000 0.800 533 E CB -0.037 29.706 29.700 0.071 0.000 0.746 533 E HN 0.520 nan 8.360 nan 0.000 0.452 534 E N 0.852 121.078 120.200 0.043 0.000 2.070 534 E HA -0.237 4.113 4.350 0.000 0.000 0.197 534 E C 2.098 178.702 176.600 0.008 0.000 1.004 534 E CA 1.250 57.663 56.400 0.022 0.000 0.805 534 E CB -0.092 29.618 29.700 0.017 0.000 0.744 534 E HN 0.236 nan 8.360 nan 0.000 0.451 535 I N 0.598 121.161 120.570 -0.011 0.000 2.252 535 I HA -0.264 3.907 4.170 0.000 0.000 0.245 535 I C 2.459 178.573 176.117 -0.005 0.000 1.102 535 I CA 0.869 62.148 61.300 -0.036 0.000 1.385 535 I CB -0.184 37.760 38.000 -0.093 0.000 1.064 535 I HN 0.183 nan 8.210 nan 0.000 0.414 536 I N 0.516 121.094 120.570 0.013 0.000 2.226 536 I HA -0.264 3.906 4.170 0.000 0.000 0.245 536 I C 2.446 178.676 176.117 0.189 0.000 1.100 536 I CA 1.155 62.514 61.300 0.099 0.000 1.374 536 I CB -0.358 37.685 38.000 0.072 0.000 1.057 536 I HN 0.129 nan 8.210 nan 0.000 0.413 537 K N 0.920 121.388 120.400 0.113 0.000 2.097 537 K HA -0.088 4.232 4.320 0.000 0.000 0.206 537 K C 2.102 178.707 176.600 0.007 0.000 1.049 537 K CA 1.440 57.767 56.287 0.067 0.000 0.933 537 K CB -1.022 31.502 32.500 0.039 0.000 0.717 537 K HN 0.440 nan 8.250 nan 0.000 0.442 538 G N 1.623 110.428 108.800 0.008 0.000 2.459 538 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 538 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 538 G C 1.704 176.590 174.900 -0.024 0.000 1.183 538 G CA 0.570 45.658 45.100 -0.020 0.000 0.776 538 G HN 0.177 nan 8.290 nan 0.000 0.552 539 L N -0.021 121.216 121.223 0.023 0.000 2.079 539 L HA -0.182 4.159 4.340 0.000 0.000 0.210 539 L C 3.017 179.888 176.870 0.002 0.000 1.081 539 L CA 1.560 56.430 54.840 0.050 0.000 0.752 539 L CB -0.417 41.727 42.059 0.141 0.000 0.896 539 L HN 0.341 nan 8.230 nan 0.000 0.433 540 Q N 0.369 120.091 119.800 -0.130 0.000 2.152 540 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 540 Q C 1.884 177.696 176.000 -0.313 0.000 0.985 540 Q CA 1.662 57.081 55.803 -0.641 0.000 0.863 540 Q CB 0.134 28.334 28.738 -0.898 0.000 0.904 540 Q HN 0.446 nan 8.270 nan 0.000 0.422 541 K N -0.269 120.029 120.400 -0.170 0.000 2.426 541 K HA 0.030 4.350 4.320 0.000 0.000 0.193 541 K C 1.775 178.333 176.600 -0.069 0.000 1.028 541 K CA -0.098 56.126 56.287 -0.105 0.000 1.047 541 K CB 0.331 32.783 32.500 -0.080 0.000 0.821 541 K HN 0.222 nan 8.250 nan 0.000 0.513 542 I N 1.839 122.371 120.570 -0.063 0.000 2.163 542 I HA -0.175 3.996 4.170 0.000 0.000 0.243 542 I C -0.868 175.230 176.117 -0.031 0.000 1.085 542 I CA 1.472 62.740 61.300 -0.053 0.000 1.347 542 I CB -1.814 36.145 38.000 -0.067 0.000 1.044 542 I HN -0.002 nan 8.210 nan 0.000 0.408 543 P HA -0.182 nan 4.420 nan 0.000 0.215 543 P C 1.619 178.918 177.300 -0.002 0.000 1.153 543 P CA 1.419 64.535 63.100 0.027 0.000 0.853 543 P CB 0.069 31.833 31.700 0.106 0.000 0.788 544 E N -0.222 119.970 120.200 -0.014 0.000 2.106 544 E HA -0.189 4.161 4.350 0.000 0.000 0.192 544 E C 2.089 178.677 176.600 -0.021 0.000 0.984 544 E CA 1.288 57.676 56.400 -0.020 0.000 0.806 544 E CB -0.617 29.066 29.700 -0.029 0.000 0.750 544 E HN 0.252 nan 8.360 nan 0.000 0.458 545 Q N -0.193 119.590 119.800 -0.028 0.000 2.119 545 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 545 Q C 2.279 178.261 176.000 -0.030 0.000 0.972 545 Q CA 1.433 57.219 55.803 -0.028 0.000 0.847 545 Q CB -0.124 28.592 28.738 -0.036 0.000 0.903 545 Q HN 0.399 nan 8.270 nan 0.000 0.433 546 I N 1.009 121.557 120.570 -0.036 0.000 2.226 546 I HA -0.305 3.865 4.170 0.000 0.000 0.245 546 I C 2.146 178.237 176.117 -0.043 0.000 1.100 546 I CA 1.231 62.503 61.300 -0.047 0.000 1.374 546 I CB -0.292 37.677 38.000 -0.051 0.000 1.057 546 I HN 0.155 nan 8.210 nan 0.000 0.413 547 K N 0.339 120.727 120.400 -0.020 0.000 2.089 547 K HA -0.257 4.064 4.320 0.000 0.000 0.210 547 K C 2.218 178.824 176.600 0.009 0.000 1.048 547 K CA 1.413 57.703 56.287 0.005 0.000 0.926 547 K CB -0.212 32.296 32.500 0.014 0.000 0.714 547 K HN 0.333 nan 8.250 nan 0.000 0.448 548 Q N 0.386 120.186 119.800 -0.000 0.000 2.050 548 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 548 Q C 2.338 178.340 176.000 0.003 0.000 0.980 548 Q CA 1.135 56.941 55.803 0.005 0.000 0.840 548 Q CB -0.471 28.267 28.738 -0.001 0.000 0.898 548 Q HN 0.154 nan 8.270 nan 0.000 0.424 549 V N 1.357 121.263 119.914 -0.014 0.000 2.490 549 V HA -0.218 3.902 4.120 0.000 0.000 0.250 549 V C 2.333 178.410 176.094 -0.030 0.000 1.061 549 V CA 1.188 63.478 62.300 -0.017 0.000 1.064 549 V CB -0.562 31.245 31.823 -0.025 0.000 0.670 549 V HN 0.271 nan 8.190 nan 0.000 0.461 550 L N -0.553 120.632 121.223 -0.063 0.000 2.362 550 L HA -0.125 4.215 4.340 0.000 0.000 0.219 550 L C 2.253 179.154 176.870 0.050 0.000 1.134 550 L CA 1.184 55.947 54.840 -0.127 0.000 0.807 550 L CB -0.485 41.415 42.059 -0.266 0.000 0.927 550 L HN 0.302 nan 8.230 nan 0.000 0.447 551 K N 0.002 120.442 120.400 0.066 0.000 2.486 551 K HA -0.010 4.310 4.320 0.000 0.000 0.194 551 K C 1.691 178.335 176.600 0.074 0.000 1.033 551 K CA 0.486 56.829 56.287 0.092 0.000 1.004 551 K CB 0.073 32.611 32.500 0.063 0.000 0.798 551 K HN 0.320 nan 8.250 nan 0.000 0.495 552 L N 0.788 122.045 121.223 0.057 0.000 2.551 552 L HA -0.080 4.260 4.340 0.000 0.000 0.228 552 L C 2.277 179.189 176.870 0.070 0.000 1.153 552 L CA 0.552 55.422 54.840 0.049 0.000 0.851 552 L CB -0.264 41.817 42.059 0.037 0.000 0.959 552 L HN 0.285 nan 8.230 nan 0.000 0.451 553 E N 0.772 121.048 120.200 0.126 0.000 2.058 553 E HA -0.259 4.091 4.350 0.000 0.000 0.194 553 E C 1.748 178.369 176.600 0.035 0.000 0.997 553 E CA 1.490 57.995 56.400 0.176 0.000 0.801 553 E CB 0.174 30.109 29.700 0.393 0.000 0.746 553 E HN 0.466 nan 8.360 nan 0.000 0.450 554 N N 0.918 119.628 118.700 0.016 0.000 2.069 554 N HA -0.201 4.539 4.740 0.000 0.000 0.191 554 N C 1.661 177.127 175.510 -0.075 0.000 1.031 554 N CA 1.327 54.340 53.050 -0.063 0.000 0.852 554 N CB -0.356 38.112 38.487 -0.033 0.000 1.018 554 N HN 0.182 nan 8.380 nan 0.000 0.423 555 K N 0.648 121.029 120.400 -0.032 0.000 2.103 555 K HA -0.030 4.290 4.320 0.000 0.000 0.207 555 K C 1.986 178.566 176.600 -0.034 0.000 1.048 555 K CA 0.909 57.178 56.287 -0.030 0.000 0.930 555 K CB -0.128 32.366 32.500 -0.010 0.000 0.716 555 K HN 0.114 nan 8.250 nan 0.000 0.444 556 I N 0.987 121.546 120.570 -0.018 0.000 2.252 556 I HA -0.279 3.891 4.170 0.000 0.000 0.245 556 I C 2.126 178.205 176.117 -0.063 0.000 1.102 556 I CA 1.328 62.629 61.300 0.002 0.000 1.385 556 I CB -0.113 37.936 38.000 0.083 0.000 1.064 556 I HN 0.147 nan 8.210 nan 0.000 0.414 557 K N 0.523 120.793 120.400 -0.217 0.000 2.063 557 K HA -0.208 4.112 4.320 0.000 0.000 0.208 557 K C 1.716 178.197 176.600 -0.197 0.000 1.048 557 K CA 1.693 57.751 56.287 -0.381 0.000 0.928 557 K CB -0.230 31.857 32.500 -0.690 0.000 0.713 557 K HN 0.240 nan 8.250 nan 0.000 0.442 558 D N 0.918 121.235 120.400 -0.140 0.000 2.104 558 D HA -0.166 4.474 4.640 0.000 0.000 0.194 558 D C 1.799 178.066 176.300 -0.054 0.000 0.994 558 D CA 0.850 54.799 54.000 -0.086 0.000 0.830 558 D CB -0.243 40.518 40.800 -0.066 0.000 0.959 558 D HN 0.011 nan 8.370 nan 0.000 0.452 559 L N 0.356 121.555 121.223 -0.040 0.000 2.046 559 L HA -0.138 4.202 4.340 0.000 0.000 0.208 559 L C 2.176 179.045 176.870 -0.003 0.000 1.077 559 L CA 1.551 56.381 54.840 -0.017 0.000 0.747 559 L CB -0.522 41.533 42.059 -0.006 0.000 0.896 559 L HN 0.069 nan 8.230 nan 0.000 0.432 560 C N -0.085 119.218 119.300 0.004 0.000 2.453 560 C HA -0.100 4.360 4.460 0.000 0.000 0.277 560 C C 2.557 177.558 174.990 0.018 0.000 1.262 560 C CA 0.904 59.942 59.018 0.034 0.000 1.718 560 C CB -1.343 26.446 27.740 0.082 0.000 2.031 560 C HN 0.625 nan 8.230 nan 0.000 0.480 561 N N 1.143 119.838 118.700 -0.009 0.000 2.244 561 N HA -0.099 4.641 4.740 0.000 0.000 0.183 561 N C 1.956 177.461 175.510 -0.009 0.000 1.016 561 N CA 1.849 54.892 53.050 -0.012 0.000 0.866 561 N CB -0.396 38.068 38.487 -0.039 0.000 0.980 561 N HN 0.698 nan 8.380 nan 0.000 0.430 562 S N -2.059 113.633 115.700 -0.013 0.000 2.470 562 S HA 0.176 4.646 4.470 0.000 0.000 0.222 562 S C 1.719 176.318 174.600 -0.002 0.000 1.024 562 S CA 0.648 58.842 58.200 -0.010 0.000 0.931 562 S CB 0.326 63.516 63.200 -0.017 0.000 0.791 562 S HN 0.114 nan 8.310 nan 0.000 0.513 563 S N -0.956 114.745 115.700 0.003 0.000 2.684 563 S HA 0.484 4.954 4.470 0.000 0.000 0.268 563 S C 0.933 175.542 174.600 0.015 0.000 1.075 563 S CA -0.292 57.913 58.200 0.007 0.000 1.184 563 S CB -0.024 63.178 63.200 0.003 0.000 1.129 563 S HN 0.461 nan 8.310 nan 0.000 0.630 564 L N 0.641 121.876 121.223 0.021 0.000 2.730 564 L HA 0.334 4.675 4.340 0.000 0.000 0.236 564 L C 1.679 178.571 176.870 0.036 0.000 1.061 564 L CA 0.070 54.928 54.840 0.030 0.000 0.898 564 L CB -0.456 41.625 42.059 0.036 0.000 1.270 564 L HN 0.112 nan 8.230 nan 0.000 0.500 565 N N 1.393 120.116 118.700 0.037 0.000 2.094 565 N HA -0.206 4.534 4.740 0.000 0.000 0.191 565 N C 1.191 176.723 175.510 0.037 0.000 1.023 565 N CA 1.969 55.044 53.050 0.042 0.000 0.857 565 N CB -0.324 38.186 38.487 0.039 0.000 1.013 565 N HN 0.499 nan 8.380 nan 0.000 0.426 566 D N 0.111 120.529 120.400 0.030 0.000 2.363 566 D HA -0.073 4.567 4.640 0.000 0.000 0.226 566 D C 0.057 176.376 176.300 0.031 0.000 1.020 566 D CA 0.313 54.330 54.000 0.028 0.000 0.892 566 D CB -0.043 40.770 40.800 0.022 0.000 0.900 566 D HN 0.143 nan 8.370 nan 0.000 0.531 567 Q N 0.608 120.430 119.800 0.036 0.000 2.260 567 Q HA 0.253 4.594 4.340 0.000 0.000 0.242 567 Q C 0.685 176.715 176.000 0.049 0.000 0.932 567 Q CA -0.182 55.645 55.803 0.039 0.000 0.891 567 Q CB 2.002 30.762 28.738 0.038 0.000 1.222 567 Q HN 0.143 nan 8.270 nan 0.000 0.453 568 K N -0.112 120.320 120.400 0.054 0.000 2.334 568 K HA 0.156 4.476 4.320 0.000 0.000 0.195 568 K C 0.580 177.239 176.600 0.098 0.000 1.045 568 K CA 0.207 56.535 56.287 0.069 0.000 1.004 568 K CB 0.762 33.296 32.500 0.057 0.000 0.837 568 K HN 0.363 nan 8.250 nan 0.000 0.510 569 S N 0.308 116.063 115.700 0.092 0.000 2.570 569 S HA 0.667 5.137 4.470 0.000 0.000 0.270 569 S C -2.045 172.591 174.600 0.060 0.000 1.149 569 S CA -0.967 57.301 58.200 0.114 0.000 0.837 569 S CB 1.035 64.347 63.200 0.186 0.000 1.124 569 S HN 0.221 nan 8.310 nan 0.000 0.465 570 L N 0.778 122.015 121.223 0.024 0.000 2.466 570 L HA 0.751 5.091 4.340 0.000 0.000 0.258 570 L C -1.893 174.971 176.870 -0.011 0.000 0.973 570 L CA -1.108 53.739 54.840 0.011 0.000 0.826 570 L CB 1.553 43.616 42.059 0.006 0.000 1.372 570 L HN 0.516 nan 8.230 nan 0.000 0.409 571 L N 2.944 124.171 121.223 0.007 0.000 2.317 571 L HA 0.594 4.934 4.340 0.000 0.000 0.281 571 L C -1.000 175.879 176.870 0.015 0.000 1.024 571 L CA -0.681 54.167 54.840 0.014 0.000 0.810 571 L CB 1.845 43.925 42.059 0.035 0.000 1.240 571 L HN 0.499 nan 8.230 nan 0.000 0.427 572 L N 4.508 125.753 121.223 0.037 0.000 2.313 572 L HA 0.514 4.854 4.340 0.000 0.000 0.283 572 L C -0.421 176.537 176.870 0.147 0.000 1.013 572 L CA -0.059 54.831 54.840 0.083 0.000 0.816 572 L CB 1.506 43.658 42.059 0.155 0.000 1.236 572 L HN 0.386 nan 8.230 nan 0.000 0.419 573 L N 2.974 124.291 121.223 0.157 0.000 2.296 573 L HA 0.915 5.255 4.340 0.000 0.000 0.286 573 L C 0.426 177.507 176.870 0.351 0.000 1.023 573 L CA -0.272 54.690 54.840 0.203 0.000 0.812 573 L CB 1.543 43.675 42.059 0.122 0.000 1.223 573 L HN 0.759 nan 8.230 nan 0.000 0.421 574 G N 2.455 111.467 108.800 0.353 0.000 2.698 574 G HA2 0.700 4.661 3.960 0.000 0.000 0.293 574 G HA3 0.700 4.661 3.960 0.000 0.000 0.293 574 G C -2.005 173.087 174.900 0.319 0.000 1.437 574 G CA -0.602 44.722 45.100 0.373 0.000 0.852 574 G HN 0.524 nan 8.290 nan 0.000 0.499 575 R N -0.348 120.312 120.500 0.266 0.000 2.764 575 R HA 0.653 4.993 4.340 0.000 0.000 0.270 575 R C 0.847 177.261 176.300 0.190 0.000 1.014 575 R CA 0.645 56.822 56.100 0.127 0.000 0.904 575 R CB 1.583 31.888 30.300 0.008 0.000 1.236 575 R HN 2.124 nan 8.270 nan 0.000 0.466 576 G N 1.401 110.200 108.800 -0.002 0.000 2.583 576 G HA2 -0.418 3.542 3.960 0.000 0.000 0.292 576 G HA3 -0.418 3.542 3.960 0.000 0.000 0.292 576 G C 0.298 175.258 174.900 0.100 0.000 1.203 576 G CA 0.774 45.906 45.100 0.052 0.000 0.987 576 G HN 0.646 nan 8.290 nan 0.000 0.554 577 Y N 1.094 121.498 120.300 0.174 0.000 2.241 577 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 577 Y C 3.208 179.135 175.900 0.046 0.000 1.166 577 Y CA 2.278 60.433 58.100 0.092 0.000 1.203 577 Y CB -0.120 38.394 38.460 0.090 0.000 0.977 577 Y HN 0.334 nan 8.280 nan 0.000 0.529 578 Q N -1.332 118.597 119.800 0.214 0.000 2.403 578 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 578 Q C 1.895 177.841 176.000 -0.090 0.000 0.932 578 Q CA 0.167 55.952 55.803 -0.030 0.000 0.945 578 Q CB -0.647 28.070 28.738 -0.035 0.000 1.045 578 Q HN 0.501 nan 8.270 nan 0.000 0.511 579 F N 1.715 121.620 119.950 -0.074 0.000 2.102 579 F HA -0.169 4.358 4.527 0.000 0.000 0.298 579 F C 2.053 177.766 175.800 -0.145 0.000 1.105 579 F CA 1.345 59.290 58.000 -0.091 0.000 1.239 579 F CB -0.321 38.640 39.000 -0.065 0.000 0.991 579 F HN 0.098 nan 8.300 nan 0.000 0.474 580 A N -0.507 122.175 122.820 -0.229 0.000 1.940 580 A HA -0.219 4.101 4.320 0.000 0.000 0.219 580 A C 2.186 179.520 177.584 -0.417 0.000 1.176 580 A CA 2.417 54.253 52.037 -0.335 0.000 0.631 580 A CB -1.474 17.456 19.000 -0.117 0.000 0.814 580 A HN 0.464 nan 8.150 nan 0.000 0.446 581 T N 0.286 114.613 114.554 -0.378 0.000 2.746 581 T HA 0.004 4.354 4.350 0.000 0.000 0.267 581 T C 2.207 176.582 174.700 -0.542 0.000 1.039 581 T CA 1.505 63.310 62.100 -0.491 0.000 1.142 581 T CB -0.455 67.955 68.868 -0.763 0.000 0.866 581 T HN 0.614 nan 8.240 nan 0.000 0.444 582 A N 1.407 123.897 122.820 -0.551 0.000 1.902 582 A HA 0.032 4.352 4.320 0.000 0.000 0.217 582 A C 2.324 179.716 177.584 -0.320 0.000 1.181 582 A CA 1.142 53.068 52.037 -0.185 0.000 0.623 582 A CB -0.855 18.123 19.000 -0.037 0.000 0.818 582 A HN 0.468 nan 8.150 nan 0.000 0.443 583 L N -0.887 119.963 121.223 -0.621 0.000 2.046 583 L HA -0.186 4.154 4.340 0.000 0.000 0.208 583 L C 2.676 179.117 176.870 -0.714 0.000 1.077 583 L CA 1.768 56.207 54.840 -0.668 0.000 0.747 583 L CB -0.465 41.079 42.059 -0.859 0.000 0.896 583 L HN 0.506 nan 8.230 nan 0.000 0.432 584 E N 0.666 120.386 120.200 -0.800 0.000 2.107 584 E HA -0.123 4.227 4.350 0.000 0.000 0.191 584 E C 2.094 178.543 176.600 -0.253 0.000 0.982 584 E CA 1.377 57.467 56.400 -0.517 0.000 0.809 584 E CB -0.351 29.020 29.700 -0.547 0.000 0.756 584 E HN 0.290 nan 8.360 nan 0.000 0.459 585 G N 0.505 109.186 108.800 -0.198 0.000 2.418 585 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 585 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 585 G C 1.740 176.602 174.900 -0.063 0.000 1.158 585 G CA 1.245 46.311 45.100 -0.057 0.000 0.771 585 G HN 0.459 nan 8.290 nan 0.000 0.545 586 A N 0.520 123.283 122.820 -0.095 0.000 1.883 586 A HA -0.033 4.287 4.320 0.000 0.000 0.217 586 A C 2.378 179.911 177.584 -0.085 0.000 1.186 586 A CA 1.837 53.814 52.037 -0.100 0.000 0.624 586 A CB -0.569 18.359 19.000 -0.121 0.000 0.822 586 A HN 0.446 nan 8.150 nan 0.000 0.444 587 L N -0.435 120.756 121.223 -0.053 0.000 2.042 587 L HA -0.157 4.183 4.340 0.000 0.000 0.210 587 L C 2.216 179.062 176.870 -0.040 0.000 1.076 587 L CA 2.076 56.915 54.840 -0.002 0.000 0.749 587 L CB -0.482 41.660 42.059 0.140 0.000 0.893 587 L HN 0.202 nan 8.230 nan 0.000 0.432 588 K N -0.290 120.081 120.400 -0.048 0.000 2.026 588 K HA -0.098 4.222 4.320 0.000 0.000 0.208 588 K C 2.199 178.770 176.600 -0.047 0.000 1.048 588 K CA 1.866 58.126 56.287 -0.046 0.000 0.929 588 K CB -0.499 31.976 32.500 -0.041 0.000 0.713 588 K HN 0.399 nan 8.250 nan 0.000 0.439 589 I N 1.266 121.808 120.570 -0.046 0.000 2.226 589 I HA -0.285 3.885 4.170 0.000 0.000 0.245 589 I C 2.303 178.378 176.117 -0.070 0.000 1.100 589 I CA 1.323 62.599 61.300 -0.039 0.000 1.374 589 I CB -0.130 37.849 38.000 -0.034 0.000 1.057 589 I HN 0.140 nan 8.210 nan 0.000 0.413 590 K N 0.529 120.869 120.400 -0.098 0.000 2.026 590 K HA -0.180 4.140 4.320 0.000 0.000 0.208 590 K C 2.019 178.467 176.600 -0.253 0.000 1.048 590 K CA 1.512 57.717 56.287 -0.135 0.000 0.929 590 K CB -0.172 32.266 32.500 -0.104 0.000 0.713 590 K HN 0.390 nan 8.250 nan 0.000 0.439 591 E N 0.417 120.491 120.200 -0.209 0.000 2.076 591 E HA -0.063 4.287 4.350 0.000 0.000 0.190 591 E C 2.119 178.548 176.600 -0.285 0.000 0.979 591 E CA 0.776 57.016 56.400 -0.266 0.000 0.807 591 E CB 0.096 29.715 29.700 -0.136 0.000 0.761 591 E HN 0.266 nan 8.360 nan 0.000 0.454 592 I N 0.378 120.862 120.570 -0.143 0.000 2.385 592 I HA -0.126 4.044 4.170 0.000 0.000 0.244 592 I C 1.975 178.112 176.117 0.033 0.000 1.089 592 I CA 0.745 62.022 61.300 -0.038 0.000 1.410 592 I CB 0.106 38.104 38.000 -0.003 0.000 1.117 592 I HN -0.066 nan 8.210 nan 0.000 0.429 593 S N -1.002 114.705 115.700 0.012 0.000 2.524 593 S HA 0.053 4.523 4.470 0.000 0.000 0.216 593 S C 0.138 174.868 174.600 0.216 0.000 0.987 593 S CA -0.271 57.987 58.200 0.096 0.000 0.909 593 S CB -0.081 63.149 63.200 0.051 0.000 0.781 593 S HN 0.360 nan 8.310 nan 0.000 0.521 594 Y N 0.479 120.782 120.300 0.005 0.000 3.305 594 Y HA -0.221 4.329 4.550 0.000 0.000 0.212 594 Y C 0.067 175.985 175.900 0.030 0.000 1.248 594 Y CA 0.459 58.569 58.100 0.018 0.000 1.359 594 Y CB -1.737 36.730 38.460 0.012 0.000 1.407 594 Y HN 0.396 nan 8.280 nan 0.000 0.572 595 M N -0.167 119.495 119.600 0.103 0.000 2.535 595 M HA 0.426 4.906 4.480 0.000 0.000 0.314 595 M C 0.001 176.353 176.300 0.087 0.000 1.153 595 M CA -0.803 54.556 55.300 0.099 0.000 0.924 595 M CB 1.331 33.974 32.600 0.071 0.000 1.710 595 M HN 0.311 nan 8.290 nan 0.000 0.451 596 H N 1.609 120.696 119.070 0.029 0.000 2.690 596 H HA 0.364 4.920 4.556 0.000 0.000 0.365 596 H C -1.544 173.794 175.328 0.016 0.000 1.142 596 H CA 0.639 56.698 56.048 0.019 0.000 1.417 596 H CB 1.045 30.820 29.762 0.023 0.000 1.446 596 H HN 0.690 nan 8.280 nan 0.000 0.599 597 S N 2.353 117.564 115.700 -0.816 0.000 2.537 597 S HA 0.237 4.707 4.470 0.000 0.000 0.271 597 S C -1.651 172.620 174.600 -0.549 0.000 1.148 597 S CA -0.842 57.066 58.200 -0.487 0.000 0.868 597 S CB 1.755 64.827 63.200 -0.213 0.000 1.115 597 S HN 0.828 nan 8.310 nan 0.000 0.461 598 E N 1.890 121.937 120.200 -0.256 0.000 2.275 598 E HA 0.576 4.926 4.350 0.000 0.000 0.270 598 E C -0.408 176.171 176.600 -0.035 0.000 0.882 598 E CA -0.826 55.506 56.400 -0.113 0.000 0.758 598 E CB 1.571 31.269 29.700 -0.005 0.000 1.195 598 E HN 0.755 nan 8.360 nan 0.000 0.419 599 G N 2.243 111.024 108.800 -0.032 0.000 2.339 599 G HA2 0.461 4.421 3.960 0.000 0.000 0.287 599 G HA3 0.461 4.421 3.960 0.000 0.000 0.287 599 G C -0.696 174.285 174.900 0.135 0.000 1.163 599 G CA -0.300 44.792 45.100 -0.014 0.000 0.872 599 G HN 0.294 nan 8.290 nan 0.000 0.464 600 V N 3.770 123.811 119.914 0.210 0.000 2.495 600 V HA 0.258 4.378 4.120 0.000 0.000 0.298 600 V C -0.000 176.289 176.094 0.325 0.000 1.031 600 V CA -0.940 61.506 62.300 0.243 0.000 0.871 600 V CB 1.749 33.654 31.823 0.138 0.000 0.988 600 V HN 0.702 nan 8.190 nan 0.000 0.432 601 L N 5.133 126.485 121.223 0.215 0.000 2.530 601 L HA 0.467 4.807 4.340 0.000 0.000 0.273 601 L C 0.904 177.775 176.870 0.002 0.000 1.141 601 L CA 0.467 55.288 54.840 -0.032 0.000 0.905 601 L CB 0.228 42.046 42.059 -0.402 0.000 1.202 601 L HN 0.836 nan 8.230 nan 0.000 0.473 602 A N 4.398 127.253 122.820 0.059 0.000 2.548 602 A HA 0.444 4.764 4.320 0.000 0.000 0.247 602 A C 1.426 179.011 177.584 0.002 0.000 1.067 602 A CA 0.370 52.441 52.037 0.057 0.000 0.757 602 A CB -0.602 18.462 19.000 0.107 0.000 0.996 602 A HN 1.739 nan 8.150 nan 0.000 0.504 603 G N 1.998 110.796 108.800 -0.004 0.000 2.155 603 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 603 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 603 G C 0.748 175.616 174.900 -0.053 0.000 0.983 603 G CA 1.134 46.218 45.100 -0.026 0.000 0.676 603 G HN 0.988 nan 8.290 nan 0.000 0.528 604 E N -0.268 119.895 120.200 -0.062 0.000 2.047 604 E HA 0.103 4.453 4.350 0.000 0.000 0.191 604 E C 1.383 177.945 176.600 -0.063 0.000 0.987 604 E CA 0.886 57.238 56.400 -0.080 0.000 0.799 604 E CB -0.080 29.559 29.700 -0.101 0.000 0.752 604 E HN 0.605 nan 8.360 nan 0.000 0.449 605 L N 1.300 122.493 121.223 -0.050 0.000 2.295 605 L HA 0.303 4.643 4.340 0.000 0.000 0.285 605 L C 1.180 177.987 176.870 -0.104 0.000 1.035 605 L CA -0.356 54.453 54.840 -0.050 0.000 0.806 605 L CB 1.554 43.605 42.059 -0.014 0.000 1.214 605 L HN 0.015 nan 8.230 nan 0.000 0.426 606 K N 1.136 121.422 120.400 -0.191 0.000 2.155 606 K HA -0.076 4.244 4.320 0.000 0.000 0.203 606 K C 0.469 176.698 176.600 -0.618 0.000 1.052 606 K CA 1.325 57.351 56.287 -0.436 0.000 0.948 606 K CB 0.182 32.321 32.500 -0.602 0.000 0.728 606 K HN 0.668 nan 8.250 nan 0.000 0.448 607 H N -1.325 117.749 119.070 0.005 0.000 2.510 607 H HA 0.247 4.804 4.556 0.000 0.000 0.266 607 H C 0.495 175.830 175.328 0.010 0.000 1.146 607 H CA -0.375 55.677 56.048 0.008 0.000 0.993 607 H CB 1.139 30.905 29.762 0.006 0.000 1.727 607 H HN 0.194 nan 8.280 nan 0.000 0.590 608 G N 0.313 109.144 108.800 0.051 0.000 2.624 608 G HA2 0.019 3.979 3.960 0.000 0.000 0.217 608 G HA3 0.019 3.979 3.960 0.000 0.000 0.217 608 G C 1.272 176.200 174.900 0.047 0.000 1.506 608 G CA -0.359 44.769 45.100 0.047 0.000 1.072 608 G HN 0.390 nan 8.290 nan 0.000 0.568 609 I N -0.376 120.221 120.570 0.044 0.000 2.264 609 I HA -0.141 4.029 4.170 0.000 0.000 0.248 609 I C 2.503 178.645 176.117 0.043 0.000 1.111 609 I CA 1.115 62.444 61.300 0.049 0.000 1.382 609 I CB -0.044 37.991 38.000 0.058 0.000 1.060 609 I HN 0.290 nan 8.210 nan 0.000 0.418 610 L N 0.681 121.924 121.223 0.034 0.000 2.141 610 L HA -0.150 4.190 4.340 0.000 0.000 0.209 610 L C 2.649 179.537 176.870 0.029 0.000 1.094 610 L CA 1.083 55.939 54.840 0.027 0.000 0.763 610 L CB -0.737 41.331 42.059 0.016 0.000 0.908 610 L HN 0.321 nan 8.230 nan 0.000 0.437 611 A N -0.506 122.336 122.820 0.036 0.000 2.216 611 A HA -0.029 4.291 4.320 0.000 0.000 0.214 611 A C 1.998 179.614 177.584 0.053 0.000 1.160 611 A CA 1.029 53.100 52.037 0.056 0.000 0.725 611 A CB -0.264 18.796 19.000 0.101 0.000 0.784 611 A HN 0.459 nan 8.150 nan 0.000 0.472 612 L N -0.645 120.605 121.223 0.045 0.000 2.749 612 L HA 0.148 4.489 4.340 0.000 0.000 0.242 612 L C 0.892 177.784 176.870 0.036 0.000 1.103 612 L CA -0.078 54.786 54.840 0.040 0.000 0.906 612 L CB 0.155 42.239 42.059 0.041 0.000 1.228 612 L HN 0.261 nan 8.230 nan 0.000 0.517 613 V N -1.915 118.021 119.914 0.036 0.000 2.999 613 V HA 0.099 4.219 4.120 0.000 0.000 0.307 613 V C 0.258 176.370 176.094 0.030 0.000 1.084 613 V CA -0.448 61.873 62.300 0.035 0.000 1.155 613 V CB 0.827 32.671 31.823 0.034 0.000 0.975 613 V HN 0.047 nan 8.190 nan 0.000 0.490 614 D N 2.029 122.446 120.400 0.029 0.000 2.411 614 D HA 0.148 4.788 4.640 0.000 0.000 0.251 614 D C 0.973 177.288 176.300 0.024 0.000 1.201 614 D CA 0.257 54.272 54.000 0.025 0.000 0.996 614 D CB 1.573 42.388 40.800 0.025 0.000 1.101 614 D HN 0.957 nan 8.370 nan 0.000 0.504 615 E N -0.618 119.594 120.200 0.021 0.000 2.489 615 E HA -0.024 4.326 4.350 0.000 0.000 0.193 615 E C 0.278 176.890 176.600 0.020 0.000 1.057 615 E CA 0.652 57.064 56.400 0.020 0.000 0.866 615 E CB -0.026 29.685 29.700 0.018 0.000 0.916 615 E HN 0.393 nan 8.360 nan 0.000 0.500 616 D N -0.443 119.969 120.400 0.020 0.000 2.474 616 D HA 0.058 4.699 4.640 0.000 0.000 0.213 616 D C 0.283 176.596 176.300 0.023 0.000 1.120 616 D CA -0.559 53.453 54.000 0.020 0.000 0.836 616 D CB -0.220 40.591 40.800 0.018 0.000 1.019 616 D HN 0.188 nan 8.370 nan 0.000 0.507 617 L N 2.032 123.271 121.223 0.026 0.000 2.513 617 L HA 0.326 4.667 4.340 0.000 0.000 0.272 617 L C -2.556 174.329 176.870 0.025 0.000 1.187 617 L CA -1.476 53.382 54.840 0.030 0.000 0.895 617 L CB 0.092 42.173 42.059 0.036 0.000 1.147 617 L HN -0.207 nan 8.230 nan 0.000 0.483 618 P HA 0.305 nan 4.420 nan 0.000 0.271 618 P C -1.000 176.305 177.300 0.009 0.000 1.220 618 P CA 0.334 63.442 63.100 0.015 0.000 0.768 618 P CB 0.532 32.241 31.700 0.014 0.000 0.848 619 I N 4.001 124.571 120.570 0.000 0.000 2.466 619 I HA 0.390 4.560 4.170 0.000 0.000 0.289 619 I C -0.074 176.019 176.117 -0.040 0.000 1.026 619 I CA -0.636 60.659 61.300 -0.008 0.000 1.078 619 I CB 1.686 39.688 38.000 0.004 0.000 1.249 619 I HN 0.115 nan 8.210 nan 0.000 0.429 620 I N 5.376 125.902 120.570 -0.073 0.000 2.377 620 I HA 0.660 4.830 4.170 0.000 0.000 0.293 620 I C 0.026 176.017 176.117 -0.209 0.000 0.987 620 I CA -0.509 60.688 61.300 -0.171 0.000 1.185 620 I CB 1.849 39.710 38.000 -0.231 0.000 1.341 620 I HN 0.593 nan 8.210 nan 0.000 0.455 621 A N 6.427 129.098 122.820 -0.249 0.000 2.330 621 A HA 0.721 5.041 4.320 0.000 0.000 0.313 621 A C -1.052 176.368 177.584 -0.273 0.000 1.124 621 A CA -0.395 51.544 52.037 -0.163 0.000 0.774 621 A CB 0.530 19.502 19.000 -0.048 0.000 1.198 621 A HN 0.511 nan 8.150 nan 0.000 0.465 622 F N 1.922 121.905 119.950 0.055 0.000 2.421 622 F HA 0.479 5.006 4.527 0.000 0.000 0.358 622 F C 1.057 176.898 175.800 0.068 0.000 1.115 622 F CA 0.503 58.541 58.000 0.063 0.000 1.160 622 F CB 1.630 40.679 39.000 0.082 0.000 1.123 622 F HN 0.646 nan 8.300 nan 0.000 0.508 623 A N 1.780 124.702 122.820 0.170 0.000 2.610 623 A HA 0.257 4.577 4.320 0.000 0.000 0.290 623 A C 0.442 178.079 177.584 0.089 0.000 1.001 623 A CA -0.399 51.703 52.037 0.108 0.000 1.004 623 A CB -0.777 18.248 19.000 0.041 0.000 1.220 623 A HN 0.619 nan 8.150 nan 0.000 0.507 624 T N -2.250 112.381 114.554 0.128 0.000 2.900 624 T HA 0.233 4.583 4.350 0.000 0.000 0.307 624 T C 1.128 175.860 174.700 0.053 0.000 1.065 624 T CA -0.253 61.900 62.100 0.089 0.000 1.105 624 T CB 0.868 69.802 68.868 0.109 0.000 0.979 624 T HN 0.393 nan 8.240 nan 0.000 0.544 625 R N 1.115 121.628 120.500 0.022 0.000 2.105 625 R HA -0.123 4.217 4.340 0.000 0.000 0.239 625 R C 2.247 178.527 176.300 -0.034 0.000 1.135 625 R CA 1.820 57.912 56.100 -0.013 0.000 0.967 625 R CB -0.409 29.884 30.300 -0.013 0.000 0.861 625 R HN 0.881 nan 8.270 nan 0.000 0.442 626 D N -0.533 119.876 120.400 0.015 0.000 2.263 626 D HA -0.094 4.546 4.640 0.000 0.000 0.208 626 D C 0.519 176.853 176.300 0.057 0.000 0.971 626 D CA 0.955 54.996 54.000 0.068 0.000 0.867 626 D CB 0.050 40.917 40.800 0.112 0.000 0.929 626 D HN 0.020 nan 8.370 nan 0.000 0.492 627 S N -0.276 115.436 115.700 0.019 0.000 2.902 627 S HA 0.164 4.634 4.470 0.000 0.000 0.250 627 S C -0.086 174.498 174.600 -0.027 0.000 1.046 627 S CA -0.578 57.648 58.200 0.043 0.000 1.069 627 S CB 0.375 63.762 63.200 0.312 0.000 0.967 627 S HN 0.065 nan 8.310 nan 0.000 0.530 628 L N 2.810 123.910 121.223 -0.205 0.000 2.466 628 L HA 0.531 4.871 4.340 0.000 0.000 0.248 628 L C -0.959 175.811 176.870 -0.167 0.000 1.240 628 L CA -0.331 54.451 54.840 -0.097 0.000 1.180 628 L CB -1.263 40.757 42.059 -0.065 0.000 1.413 628 L HN 0.097 nan 8.230 nan 0.000 0.406 629 F N 3.070 123.040 119.950 0.033 0.000 2.370 629 F HA 0.360 4.887 4.527 0.000 0.000 0.324 629 F C -0.757 175.048 175.800 0.008 0.000 1.116 629 F CA -1.562 56.447 58.000 0.015 0.000 1.123 629 F CB -0.015 38.988 39.000 0.004 0.000 1.238 629 F HN 0.266 nan 8.300 nan 0.000 0.536 630 P HA -0.211 nan 4.420 nan 0.000 0.216 630 P C 1.092 178.446 177.300 0.090 0.000 1.154 630 P CA 2.012 65.175 63.100 0.105 0.000 0.865 630 P CB 0.106 31.856 31.700 0.083 0.000 0.789 631 K N -0.864 119.598 120.400 0.103 0.000 2.211 631 K HA -0.056 4.264 4.320 0.000 0.000 0.203 631 K C 1.895 178.533 176.600 0.064 0.000 1.050 631 K CA 0.903 57.219 56.287 0.048 0.000 0.945 631 K CB -0.549 31.947 32.500 -0.006 0.000 0.732 631 K HN 0.044 nan 8.250 nan 0.000 0.451 632 V N 1.214 121.203 119.914 0.125 0.000 2.323 632 V HA -0.236 3.884 4.120 0.000 0.000 0.244 632 V C 2.270 178.405 176.094 0.069 0.000 1.041 632 V CA 1.353 63.724 62.300 0.118 0.000 1.025 632 V CB -0.265 31.666 31.823 0.180 0.000 0.656 632 V HN 0.317 nan 8.190 nan 0.000 0.451 633 M N -0.036 119.600 119.600 0.061 0.000 2.108 633 M HA -0.134 4.346 4.480 0.000 0.000 0.261 633 M C 2.426 178.735 176.300 0.015 0.000 1.066 633 M CA 1.778 57.094 55.300 0.027 0.000 1.107 633 M CB -1.525 31.088 32.600 0.022 0.000 1.356 633 M HN 0.380 nan 8.290 nan 0.000 0.406 634 S N 0.975 116.686 115.700 0.018 0.000 2.359 634 S HA -0.111 4.360 4.470 0.000 0.000 0.224 634 S C 2.129 176.728 174.600 -0.001 0.000 1.035 634 S CA 1.413 59.615 58.200 0.003 0.000 1.018 634 S CB -0.580 62.618 63.200 -0.003 0.000 0.876 634 S HN 0.576 nan 8.310 nan 0.000 0.448 635 A N 1.584 124.408 122.820 0.007 0.000 1.892 635 A HA -0.134 4.186 4.320 0.000 0.000 0.218 635 A C 2.123 179.710 177.584 0.006 0.000 1.188 635 A CA 1.588 53.630 52.037 0.008 0.000 0.631 635 A CB -0.876 18.139 19.000 0.025 0.000 0.822 635 A HN 0.485 nan 8.150 nan 0.000 0.447 636 I N -0.620 119.953 120.570 0.005 0.000 2.226 636 I HA -0.270 3.900 4.170 0.000 0.000 0.245 636 I C 2.613 178.722 176.117 -0.014 0.000 1.100 636 I CA 1.851 63.144 61.300 -0.010 0.000 1.374 636 I CB -0.300 37.684 38.000 -0.027 0.000 1.057 636 I HN 0.598 nan 8.210 nan 0.000 0.413 637 E N 0.848 121.041 120.200 -0.012 0.000 2.106 637 E HA -0.305 4.046 4.350 0.000 0.000 0.192 637 E C 2.193 178.791 176.600 -0.004 0.000 0.984 637 E CA 1.150 57.544 56.400 -0.010 0.000 0.806 637 E CB -0.068 29.627 29.700 -0.008 0.000 0.750 637 E HN 0.503 nan 8.360 nan 0.000 0.458 638 Q N 0.142 119.940 119.800 -0.004 0.000 2.224 638 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 638 Q C 2.052 178.055 176.000 0.006 0.000 0.970 638 Q CA 1.205 57.007 55.803 -0.002 0.000 0.865 638 Q CB 0.298 29.030 28.738 -0.010 0.000 0.922 638 Q HN 0.233 nan 8.270 nan 0.000 0.445 639 V N 0.285 120.202 119.914 0.005 0.000 2.302 639 V HA -0.212 3.908 4.120 0.000 0.000 0.243 639 V C 2.487 178.589 176.094 0.012 0.000 1.036 639 V CA 2.063 64.369 62.300 0.010 0.000 1.020 639 V CB -0.908 30.920 31.823 0.009 0.000 0.657 639 V HN 0.623 nan 8.190 nan 0.000 0.453 640 T N -0.735 113.823 114.554 0.008 0.000 2.833 640 T HA -0.112 4.238 4.350 0.000 0.000 0.269 640 T C 1.891 176.602 174.700 0.017 0.000 1.054 640 T CA 1.410 63.519 62.100 0.015 0.000 1.135 640 T CB -0.451 68.422 68.868 0.009 0.000 0.869 640 T HN 0.438 nan 8.240 nan 0.000 0.466 641 A N 2.163 124.991 122.820 0.013 0.000 1.898 641 A HA 0.024 4.344 4.320 0.000 0.000 0.216 641 A C 2.451 180.045 177.584 0.017 0.000 1.181 641 A CA 0.891 52.936 52.037 0.014 0.000 0.620 641 A CB -0.546 18.462 19.000 0.012 0.000 0.819 641 A HN 0.486 nan 8.150 nan 0.000 0.442 642 R N -0.338 120.172 120.500 0.017 0.000 2.346 642 R HA -0.006 4.334 4.340 0.000 0.000 0.199 642 R C -0.413 175.899 176.300 0.020 0.000 1.015 642 R CA 0.620 56.732 56.100 0.019 0.000 1.058 642 R CB -0.221 30.092 30.300 0.021 0.000 0.921 642 R HN 0.468 nan 8.270 nan 0.000 0.475 643 D N -1.265 119.147 120.400 0.020 0.000 3.079 643 D HA -0.124 4.516 4.640 0.000 0.000 0.214 643 D C 0.406 176.720 176.300 0.023 0.000 1.145 643 D CA 1.528 55.541 54.000 0.021 0.000 0.958 643 D CB -1.337 39.475 40.800 0.019 0.000 1.117 643 D HN 0.491 nan 8.370 nan 0.000 0.416 644 G N 0.103 108.917 108.800 0.023 0.000 2.491 644 G HA2 0.332 4.292 3.960 0.000 0.000 0.242 644 G HA3 0.332 4.292 3.960 0.000 0.000 0.242 644 G C 0.153 175.071 174.900 0.030 0.000 1.266 644 G CA -0.414 44.701 45.100 0.024 0.000 0.844 644 G HN 0.138 nan 8.290 nan 0.000 0.571 645 R N 2.813 123.332 120.500 0.033 0.000 2.312 645 R HA 0.274 4.615 4.340 0.000 0.000 0.310 645 R C -2.318 174.012 176.300 0.050 0.000 1.064 645 R CA -1.384 54.746 56.100 0.050 0.000 0.983 645 R CB 1.755 32.080 30.300 0.042 0.000 1.139 645 R HN 0.426 nan 8.270 nan 0.000 0.536 646 P HA 0.100 nan 4.420 nan 0.000 0.272 646 P C -0.314 177.008 177.300 0.037 0.000 1.223 646 P CA -0.146 62.968 63.100 0.023 0.000 0.784 646 P CB 1.082 32.780 31.700 -0.003 0.000 0.923 647 I N 1.510 122.076 120.570 -0.007 0.000 2.304 647 I HA 0.169 4.339 4.170 0.000 0.000 0.291 647 I C -0.022 176.057 176.117 -0.064 0.000 1.018 647 I CA -0.758 60.531 61.300 -0.019 0.000 1.260 647 I CB 1.244 39.218 38.000 -0.043 0.000 1.390 647 I HN -0.029 nan 8.210 nan 0.000 0.475 648 V N 8.044 127.943 119.914 -0.025 0.000 2.347 648 V HA 0.369 4.489 4.120 0.000 0.000 0.280 648 V C 0.260 176.317 176.094 -0.062 0.000 1.021 648 V CA -0.468 61.799 62.300 -0.055 0.000 0.847 648 V CB 1.458 33.263 31.823 -0.030 0.000 0.990 648 V HN 0.487 nan 8.190 nan 0.000 0.444 649 I N 6.029 126.521 120.570 -0.131 0.000 2.325 649 I HA 0.496 4.666 4.170 0.000 0.000 0.291 649 I C 0.225 176.350 176.117 0.014 0.000 1.019 649 I CA 0.011 61.269 61.300 -0.071 0.000 1.302 649 I CB 0.718 38.635 38.000 -0.138 0.000 1.401 649 I HN 0.852 nan 8.210 nan 0.000 0.485 650 C N 2.507 121.827 119.300 0.033 0.000 3.318 650 C HA 0.507 4.967 4.460 0.000 0.000 0.322 650 C C -0.541 174.473 174.990 0.040 0.000 1.398 650 C CA -1.283 57.761 59.018 0.042 0.000 1.339 650 C CB 0.885 28.640 27.740 0.025 0.000 1.668 650 C HN 0.750 nan 8.230 nan 0.000 0.462 651 N N 0.672 119.393 118.700 0.034 0.000 2.525 651 N HA 0.317 5.058 4.740 0.000 0.000 0.271 651 N C -0.588 174.933 175.510 0.019 0.000 1.194 651 N CA -0.163 52.901 53.050 0.025 0.000 0.964 651 N CB 0.439 38.937 38.487 0.018 0.000 1.126 651 N HN 0.714 nan 8.380 nan 0.000 0.452 652 E N 0.542 120.751 120.200 0.015 0.000 2.652 652 E HA -0.030 4.320 4.350 0.000 0.000 0.255 652 E C 1.010 177.617 176.600 0.012 0.000 0.952 652 E CA 0.754 57.161 56.400 0.013 0.000 0.947 652 E CB 0.081 29.787 29.700 0.009 0.000 0.912 652 E HN 0.866 nan 8.360 nan 0.000 0.489 653 G N 3.411 112.219 108.800 0.014 0.000 2.234 653 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 653 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 653 G C -0.164 174.745 174.900 0.016 0.000 0.997 653 G CA -0.088 45.020 45.100 0.013 0.000 0.623 653 G HN 0.565 nan 8.290 nan 0.000 0.514 654 D N 1.335 121.745 120.400 0.017 0.000 2.308 654 D HA 0.604 5.244 4.640 0.000 0.000 0.251 654 D C 0.434 176.748 176.300 0.023 0.000 1.127 654 D CA 0.894 54.903 54.000 0.015 0.000 0.876 654 D CB 1.433 42.239 40.800 0.011 0.000 1.176 654 D HN 0.723 nan 8.370 nan 0.000 0.446 655 A N 3.497 126.329 122.820 0.020 0.000 2.322 655 A HA 0.262 4.582 4.320 0.000 0.000 0.327 655 A C 1.006 178.587 177.584 -0.005 0.000 1.394 655 A CA -0.532 51.523 52.037 0.029 0.000 0.921 655 A CB -0.007 19.017 19.000 0.039 0.000 1.153 655 A HN 0.451 nan 8.150 nan 0.000 0.523 656 I N 2.141 122.688 120.570 -0.037 0.000 2.333 656 I HA 0.038 4.208 4.170 0.000 0.000 0.246 656 I C 0.797 176.841 176.117 -0.122 0.000 1.106 656 I CA 1.354 62.610 61.300 -0.072 0.000 1.411 656 I CB -0.896 37.057 38.000 -0.079 0.000 1.082 656 I HN 0.504 nan 8.210 nan 0.000 0.420 657 I N -0.348 120.082 120.570 -0.234 0.000 2.797 657 I HA 0.235 4.405 4.170 0.000 0.000 0.307 657 I C 0.485 176.563 176.117 -0.065 0.000 1.033 657 I CA -0.725 60.429 61.300 -0.244 0.000 1.071 657 I CB 1.585 39.260 38.000 -0.542 0.000 1.255 657 I HN -0.173 nan 8.210 nan 0.000 0.445 658 S N 2.921 118.625 115.700 0.007 0.000 2.558 658 S HA -0.032 4.438 4.470 0.000 0.000 0.288 658 S C 1.224 175.934 174.600 0.184 0.000 1.318 658 S CA -0.564 57.680 58.200 0.073 0.000 1.056 658 S CB 0.155 63.383 63.200 0.047 0.000 0.853 658 S HN 0.779 nan 8.310 nan 0.000 0.505 659 N N 2.548 121.333 118.700 0.141 0.000 2.443 659 N HA -0.172 4.568 4.740 0.000 0.000 0.184 659 N C 0.371 175.918 175.510 0.061 0.000 1.037 659 N CA 0.984 54.092 53.050 0.095 0.000 0.896 659 N CB -0.426 38.085 38.487 0.040 0.000 0.959 659 N HN 0.560 nan 8.380 nan 0.000 0.442 660 D N 1.093 121.531 120.400 0.062 0.000 2.117 660 D HA -0.082 4.558 4.640 0.000 0.000 0.197 660 D C 0.217 176.551 176.300 0.057 0.000 0.987 660 D CA 1.156 55.182 54.000 0.044 0.000 0.829 660 D CB -0.118 40.703 40.800 0.035 0.000 0.961 660 D HN 0.387 nan 8.370 nan 0.000 0.460 661 K N 1.236 121.692 120.400 0.093 0.000 2.262 661 K HA 0.355 4.675 4.320 0.000 0.000 0.282 661 K C -0.531 176.193 176.600 0.208 0.000 1.066 661 K CA -0.462 55.892 56.287 0.111 0.000 0.901 661 K CB 2.361 34.910 32.500 0.080 0.000 1.089 661 K HN -0.203 nan 8.250 nan 0.000 0.476 662 V N 6.068 126.052 119.914 0.117 0.000 2.540 662 V HA 0.011 4.132 4.120 0.000 0.000 0.297 662 V C 0.356 176.536 176.094 0.143 0.000 1.024 662 V CA 0.380 62.719 62.300 0.064 0.000 1.105 662 V CB -0.452 31.382 31.823 0.018 0.000 0.938 662 V HN 0.878 nan 8.190 nan 0.000 0.482 663 H N 1.441 120.507 119.070 -0.007 0.000 3.037 663 H HA 0.406 4.962 4.556 0.000 0.000 0.336 663 H C -1.126 174.194 175.328 -0.014 0.000 1.323 663 H CA -0.861 55.180 56.048 -0.011 0.000 1.159 663 H CB 1.527 31.282 29.762 -0.012 0.000 1.882 663 H HN 0.388 nan 8.280 nan 0.000 0.535 664 T N 1.860 116.442 114.554 0.047 0.000 2.829 664 T HA 0.421 4.771 4.350 0.000 0.000 0.282 664 T C -0.191 174.553 174.700 0.074 0.000 0.990 664 T CA -0.246 61.855 62.100 0.002 0.000 1.028 664 T CB 1.136 70.003 68.868 -0.002 0.000 0.951 664 T HN 0.553 nan 8.240 nan 0.000 0.460 665 T N 3.719 118.301 114.554 0.045 0.000 2.807 665 T HA 0.568 4.918 4.350 0.000 0.000 0.279 665 T C -0.576 174.138 174.700 0.022 0.000 0.993 665 T CA -0.581 61.558 62.100 0.065 0.000 0.970 665 T CB 0.573 69.492 68.868 0.085 0.000 0.950 665 T HN 0.330 nan 8.240 nan 0.000 0.441 666 L N 3.336 124.567 121.223 0.013 0.000 2.345 666 L HA 0.433 4.773 4.340 0.000 0.000 0.274 666 L C 0.232 177.111 176.870 0.016 0.000 0.999 666 L CA -0.644 54.201 54.840 0.008 0.000 0.849 666 L CB 1.407 43.465 42.059 -0.003 0.000 1.220 666 L HN 0.552 nan 8.230 nan 0.000 0.422 667 E N 2.670 122.881 120.200 0.020 0.000 2.283 667 E HA 0.469 4.819 4.350 0.000 0.000 0.278 667 E C -0.679 175.935 176.600 0.023 0.000 1.027 667 E CA -0.425 55.989 56.400 0.023 0.000 0.843 667 E CB 2.297 32.009 29.700 0.020 0.000 1.062 667 E HN 0.367 nan 8.360 nan 0.000 0.401 668 V N 0.360 120.290 119.914 0.027 0.000 2.914 668 V HA 0.583 4.703 4.120 0.000 0.000 0.314 668 V C -2.732 173.371 176.094 0.016 0.000 1.084 668 V CA -3.076 59.239 62.300 0.024 0.000 0.963 668 V CB 1.536 33.382 31.823 0.038 0.000 1.025 668 V HN 0.459 nan 8.190 nan 0.000 0.432 669 P HA 0.162 nan 4.420 nan 0.000 0.268 669 P C -0.584 176.714 177.300 -0.002 0.000 1.208 669 P CA 0.094 63.194 63.100 -0.001 0.000 0.777 669 P CB 0.389 32.083 31.700 -0.010 0.000 0.875 670 E N 0.908 121.105 120.200 -0.005 0.000 2.229 670 E HA 0.247 4.597 4.350 0.000 0.000 0.283 670 E C -0.334 176.253 176.600 -0.021 0.000 1.030 670 E CA -0.178 56.217 56.400 -0.009 0.000 0.836 670 E CB 0.555 30.251 29.700 -0.006 0.000 1.068 670 E HN 0.315 nan 8.360 nan 0.000 0.401 671 T N 2.014 116.549 114.554 -0.031 0.000 2.804 671 T HA 0.332 4.682 4.350 0.000 0.000 0.272 671 T C -0.452 174.216 174.700 -0.052 0.000 0.986 671 T CA -0.616 61.457 62.100 -0.045 0.000 0.999 671 T CB 1.032 69.864 68.868 -0.060 0.000 1.307 671 T HN 0.236 nan 8.240 nan 0.000 0.586 672 V N 3.387 123.265 119.914 -0.061 0.000 2.788 672 V HA 0.038 4.159 4.120 0.000 0.000 0.307 672 V C 1.556 177.574 176.094 -0.127 0.000 1.069 672 V CA 0.588 62.846 62.300 -0.071 0.000 1.173 672 V CB 0.532 32.318 31.823 -0.063 0.000 0.925 672 V HN 1.051 nan 8.190 nan 0.000 0.492 673 D N 3.146 123.464 120.400 -0.137 0.000 2.116 673 D HA -0.233 4.407 4.640 0.000 0.000 0.193 673 D C 1.777 177.669 176.300 -0.680 0.000 0.998 673 D CA 2.133 55.986 54.000 -0.246 0.000 0.836 673 D CB -0.845 39.930 40.800 -0.043 0.000 0.951 673 D HN 0.768 nan 8.370 nan 0.000 0.449 674 C N -0.644 118.243 119.300 -0.688 0.000 2.511 674 C HA 0.311 4.771 4.460 0.000 0.000 0.277 674 C C 2.276 177.112 174.990 -0.257 0.000 1.451 674 C CA -0.462 58.070 59.018 -0.811 0.000 1.735 674 C CB -1.716 25.839 27.740 -0.310 0.000 1.704 674 C HN 0.321 nan 8.230 nan 0.000 0.571 675 L N -0.188 120.933 121.223 -0.170 0.000 2.638 675 L HA 0.126 4.466 4.340 0.000 0.000 0.232 675 L C 2.722 179.523 176.870 -0.115 0.000 1.099 675 L CA 0.321 55.109 54.840 -0.086 0.000 0.883 675 L CB -0.609 41.386 42.059 -0.106 0.000 1.136 675 L HN 0.238 nan 8.230 nan 0.000 0.492 676 Q N 1.325 121.061 119.800 -0.106 0.000 2.181 676 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 676 Q C 2.115 178.111 176.000 -0.006 0.000 0.980 676 Q CA 1.902 57.673 55.803 -0.054 0.000 0.862 676 Q CB -0.387 28.331 28.738 -0.034 0.000 0.905 676 Q HN 0.402 nan 8.270 nan 0.000 0.429 677 G N 0.056 108.899 108.800 0.072 0.000 2.479 677 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 677 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 677 G C 1.222 176.146 174.900 0.040 0.000 1.115 677 G CA 0.840 46.038 45.100 0.163 0.000 0.757 677 G HN 0.402 nan 8.290 nan 0.000 0.560 678 L N -0.363 120.677 121.223 -0.304 0.000 2.141 678 L HA 0.037 4.377 4.340 0.000 0.000 0.209 678 L C 2.747 179.535 176.870 -0.136 0.000 1.094 678 L CA 0.586 55.185 54.840 -0.402 0.000 0.763 678 L CB -0.213 41.514 42.059 -0.554 0.000 0.908 678 L HN 0.214 nan 8.230 nan 0.000 0.437 679 L N -1.134 120.038 121.223 -0.084 0.000 2.202 679 L HA -0.038 4.302 4.340 0.000 0.000 0.205 679 L C 2.044 178.937 176.870 0.038 0.000 1.083 679 L CA 0.490 55.315 54.840 -0.025 0.000 0.790 679 L CB -0.533 41.513 42.059 -0.022 0.000 0.942 679 L HN 0.230 nan 8.230 nan 0.000 0.452 680 N N 0.066 118.812 118.700 0.076 0.000 2.309 680 N HA -0.146 4.594 4.740 0.000 0.000 0.182 680 N C 1.715 177.351 175.510 0.210 0.000 1.018 680 N CA 0.773 53.932 53.050 0.182 0.000 0.876 680 N CB -0.295 38.316 38.487 0.207 0.000 0.972 680 N HN 0.064 nan 8.380 nan 0.000 0.434 681 V N 0.987 120.976 119.914 0.126 0.000 2.809 681 V HA -0.082 4.039 4.120 0.000 0.000 0.256 681 V C 1.688 177.828 176.094 0.077 0.000 1.080 681 V CA 0.797 63.157 62.300 0.101 0.000 1.102 681 V CB -0.301 31.592 31.823 0.118 0.000 0.705 681 V HN 0.142 nan 8.190 nan 0.000 0.475 682 I N 0.970 121.575 120.570 0.059 0.000 2.202 682 I HA -0.063 4.107 4.170 0.000 0.000 0.242 682 I C 0.062 176.195 176.117 0.027 0.000 1.091 682 I CA 1.425 62.731 61.300 0.010 0.000 1.368 682 I CB -2.839 35.142 38.000 -0.033 0.000 1.058 682 I HN 0.350 nan 8.210 nan 0.000 0.410 683 P HA -0.125 nan 4.420 nan 0.000 0.218 683 P C 2.119 179.469 177.300 0.083 0.000 1.148 683 P CA 1.011 64.152 63.100 0.067 0.000 0.822 683 P CB 0.045 31.782 31.700 0.061 0.000 0.784 684 L N -0.645 120.634 121.223 0.093 0.000 2.109 684 L HA -0.119 4.221 4.340 0.000 0.000 0.207 684 L C 2.308 179.216 176.870 0.063 0.000 1.086 684 L CA 1.865 56.755 54.840 0.083 0.000 0.760 684 L CB -1.516 40.608 42.059 0.108 0.000 0.910 684 L HN 0.128 nan 8.230 nan 0.000 0.437 685 Q N -0.512 119.314 119.800 0.044 0.000 2.050 685 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 685 Q C 2.362 178.417 176.000 0.092 0.000 0.980 685 Q CA 1.228 57.051 55.803 0.033 0.000 0.840 685 Q CB -0.087 28.648 28.738 -0.005 0.000 0.898 685 Q HN 0.439 nan 8.270 nan 0.000 0.424 686 L N 0.121 121.415 121.223 0.119 0.000 2.056 686 L HA -0.181 4.159 4.340 0.000 0.000 0.207 686 L C 2.297 179.382 176.870 0.359 0.000 1.078 686 L CA 0.823 55.820 54.840 0.262 0.000 0.749 686 L CB -0.309 41.907 42.059 0.262 0.000 0.901 686 L HN 0.245 nan 8.230 nan 0.000 0.433 687 I N -0.294 120.416 120.570 0.234 0.000 2.127 687 I HA -0.343 3.827 4.170 0.000 0.000 0.241 687 I C 2.817 179.041 176.117 0.178 0.000 1.075 687 I CA 1.786 63.210 61.300 0.207 0.000 1.334 687 I CB -0.345 37.726 38.000 0.117 0.000 1.040 687 I HN 0.354 nan 8.210 nan 0.000 0.405 688 S N 0.237 116.010 115.700 0.122 0.000 2.382 688 S HA -0.300 4.170 4.470 0.000 0.000 0.228 688 S C 2.117 176.759 174.600 0.069 0.000 1.027 688 S CA 1.290 59.537 58.200 0.078 0.000 0.991 688 S CB -1.054 62.172 63.200 0.044 0.000 0.823 688 S HN 0.544 nan 8.310 nan 0.000 0.469 689 Y N 1.051 121.320 120.300 -0.052 0.000 2.145 689 Y HA -0.085 4.466 4.550 0.000 0.000 0.286 689 Y C 1.952 177.699 175.900 -0.254 0.000 1.145 689 Y CA 1.352 59.331 58.100 -0.202 0.000 1.148 689 Y CB -0.777 37.508 38.460 -0.291 0.000 0.981 689 Y HN 0.293 nan 8.280 nan 0.000 0.507 690 W N 0.189 121.458 121.300 -0.051 0.000 2.402 690 W HA -0.108 4.552 4.660 0.000 0.000 0.286 690 W C 2.246 178.692 176.519 -0.121 0.000 1.221 690 W CA 1.049 58.310 57.345 -0.139 0.000 1.257 690 W CB -0.334 29.148 29.460 0.036 0.000 1.120 690 W HN 0.076 nan 8.180 nan 0.000 0.551 691 L N -0.196 121.098 121.223 0.118 0.000 2.017 691 L HA -0.218 4.122 4.340 0.000 0.000 0.208 691 L C 2.677 179.549 176.870 0.003 0.000 1.073 691 L CA 1.373 56.256 54.840 0.071 0.000 0.745 691 L CB -1.250 40.851 42.059 0.070 0.000 0.894 691 L HN -0.007 nan 8.230 nan 0.000 0.432 692 A N 0.109 122.887 122.820 -0.071 0.000 1.877 692 A HA -0.184 4.136 4.320 0.000 0.000 0.216 692 A C 2.322 179.808 177.584 -0.162 0.000 1.186 692 A CA 2.151 54.131 52.037 -0.095 0.000 0.620 692 A CB -0.990 17.938 19.000 -0.119 0.000 0.822 692 A HN 0.329 nan 8.150 nan 0.000 0.443 693 V N -1.680 118.035 119.914 -0.332 0.000 2.427 693 V HA -0.174 3.946 4.120 0.000 0.000 0.248 693 V C 1.610 177.672 176.094 -0.054 0.000 1.051 693 V CA 2.150 64.281 62.300 -0.282 0.000 1.048 693 V CB -1.258 30.230 31.823 -0.558 0.000 0.666 693 V HN 0.441 nan 8.190 nan 0.000 0.456 694 N N 1.253 119.966 118.700 0.023 0.000 2.585 694 N HA -0.070 4.670 4.740 0.000 0.000 0.188 694 N C 1.490 177.020 175.510 0.035 0.000 1.102 694 N CA 1.141 54.235 53.050 0.074 0.000 0.920 694 N CB -0.412 38.141 38.487 0.110 0.000 0.963 694 N HN 0.645 nan 8.380 nan 0.000 0.447 695 R N -0.902 119.602 120.500 0.007 0.000 2.577 695 R HA 0.244 4.584 4.340 0.000 0.000 0.344 695 R C 0.791 177.081 176.300 -0.016 0.000 1.037 695 R CA 0.165 56.266 56.100 0.001 0.000 1.102 695 R CB 0.402 30.705 30.300 0.005 0.000 1.313 695 R HN 0.017 nan 8.270 nan 0.000 0.561 696 G N 1.728 110.521 108.800 -0.012 0.000 2.187 696 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 696 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 696 G C 0.190 175.075 174.900 -0.025 0.000 1.000 696 G CA 0.178 45.273 45.100 -0.007 0.000 0.718 696 G HN 0.303 nan 8.290 nan 0.000 0.519 697 I N 0.803 121.344 120.570 -0.049 0.000 2.441 697 I HA 0.201 4.371 4.170 0.000 0.000 0.287 697 I C 0.569 176.655 176.117 -0.052 0.000 1.049 697 I CA -0.615 60.653 61.300 -0.054 0.000 1.381 697 I CB 0.808 38.793 38.000 -0.026 0.000 1.409 697 I HN 0.012 nan 8.210 nan 0.000 0.523 698 D N 5.060 125.457 120.400 -0.005 0.000 2.382 698 D HA 0.108 4.748 4.640 0.000 0.000 0.245 698 D C 0.662 176.960 176.300 -0.004 0.000 1.120 698 D CA -0.124 53.894 54.000 0.030 0.000 0.890 698 D CB 1.643 42.496 40.800 0.088 0.000 1.201 698 D HN 0.321 nan 8.370 nan 0.000 0.433 699 V N -0.520 119.358 119.914 -0.061 0.000 3.528 699 V HA 0.329 4.449 4.120 0.000 0.000 0.294 699 V C 0.153 176.295 176.094 0.081 0.000 1.404 699 V CA -0.151 62.139 62.300 -0.017 0.000 1.065 699 V CB 0.265 32.041 31.823 -0.078 0.000 0.904 699 V HN 0.234 nan 8.190 nan 0.000 0.435 700 D N 0.000 120.488 120.400 0.147 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.102 54.000 0.169 0.000 0.868 700 D CB 0.000 40.985 40.800 0.309 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683