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 3gqc_1_D DATA FIRST_RESID 346 DATA SEQUENCE CNFISNFYSH SRLHHISMWK CELTEFVNTL QRQSNGIFPG REKLXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX QSCIMHVDMD CFFVSVGIRN RPDLKGKPVA DATA SEQUENCE VTSNRGTGRA PLRPGANPQL EWQYYQNXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ANGIDSVLSR AEIASCSYEA RQLGIKNGMF FGHAKQLCPN LQAVPYDFHA DATA SEQUENCE YKEVAQTLYE TLASYTHNIE AVSCDEALVD ITEILAETKL TPDEFANAVR DATA SEQUENCE MEIKDQTKCA ASVGIGSNIL LARMATRKAK PDGQYHLKPE EVDDFIRGQL DATA SEQUENCE VTNLPGVGHS MESKLASLGI KTCGDLQYMT MAKLQKEFGP KTGQMLYRFC DATA SEQUENCE RGLDDRPVRT EKERKSVSAE INYGIRFTQP KEAEAFLLSL SEEIQRRLEA DATA SEQUENCE TGMKGKRLTL KIMVRKPGAP VETAKFGGHG ICDNIARTVT LDQATDNAKI DATA SEQUENCE IGKAMLNMFH TMKLNISDMR GVGIHVNQLV PT 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 346 C HA 0.000 nan 4.460 nan 0.000 0.325 346 C C 0.000 175.072 174.990 0.137 0.000 1.270 346 C CA 0.000 59.087 59.018 0.115 0.000 1.963 346 C CB 0.000 27.783 27.740 0.071 0.000 2.134 347 N N 0.182 118.974 118.700 0.153 0.000 2.188 347 N HA -0.046 4.690 4.740 -0.006 0.000 0.184 347 N C 1.738 177.359 175.510 0.184 0.000 1.018 347 N CA 1.907 55.044 53.050 0.144 0.000 0.858 347 N CB -0.809 37.758 38.487 0.133 0.000 0.989 347 N HN 1.006 nan 8.380 nan 0.000 0.426 348 F N 0.897 120.910 119.950 0.104 0.000 2.126 348 F HA -0.059 4.465 4.527 -0.005 0.000 0.299 348 F C 2.114 177.983 175.800 0.115 0.000 1.096 348 F CA 1.446 59.518 58.000 0.119 0.000 1.255 348 F CB -0.140 38.946 39.000 0.144 0.000 0.997 348 F HN 0.274 nan 8.300 nan 0.000 0.479 349 I N -0.056 120.612 120.570 0.163 0.000 2.142 349 I HA -0.323 3.844 4.170 -0.006 0.000 0.240 349 I C 2.754 178.822 176.117 -0.082 0.000 1.078 349 I CA 1.627 62.922 61.300 -0.009 0.000 1.343 349 I CB -0.776 37.280 38.000 0.092 0.000 1.046 349 I HN 0.342 nan 8.210 nan 0.000 0.405 350 S N 1.163 116.881 115.700 0.030 0.000 2.383 350 S HA -0.202 4.264 4.470 -0.006 0.000 0.227 350 S C 2.033 176.639 174.600 0.009 0.000 1.026 350 S CA 1.437 59.668 58.200 0.052 0.000 0.981 350 S CB -1.452 61.782 63.200 0.056 0.000 0.818 350 S HN 0.528 nan 8.310 nan 0.000 0.472 351 N N 1.119 119.820 118.700 0.003 0.000 2.120 351 N HA -0.044 4.693 4.740 -0.006 0.000 0.188 351 N C 1.686 177.209 175.510 0.022 0.000 1.024 351 N CA 1.505 54.583 53.050 0.046 0.000 0.852 351 N CB -1.218 37.317 38.487 0.079 0.000 1.003 351 N HN 0.627 nan 8.380 nan 0.000 0.424 352 F N 0.205 119.963 119.950 -0.320 0.000 2.069 352 F HA -0.128 4.396 4.527 -0.005 0.000 0.298 352 F C 2.138 177.771 175.800 -0.278 0.000 1.113 352 F CA 1.652 59.415 58.000 -0.395 0.000 1.214 352 F CB -0.261 38.304 39.000 -0.726 0.000 0.978 352 F HN 0.296 nan 8.300 nan 0.000 0.474 353 Y N 1.029 121.135 120.300 -0.322 0.000 2.224 353 Y HA -0.199 4.348 4.550 -0.006 0.000 0.289 353 Y C 3.083 178.689 175.900 -0.489 0.000 1.146 353 Y CA 1.203 58.927 58.100 -0.627 0.000 1.182 353 Y CB -1.488 36.526 38.460 -0.743 0.000 0.983 353 Y HN 0.270 nan 8.280 nan 0.000 0.524 354 S N -1.220 114.410 115.700 -0.117 0.000 2.419 354 S HA -0.215 4.252 4.470 -0.006 0.000 0.233 354 S C 1.377 175.883 174.600 -0.157 0.000 1.016 354 S CA 1.674 59.837 58.200 -0.062 0.000 0.974 354 S CB -0.751 62.382 63.200 -0.111 0.000 0.786 354 S HN 0.609 nan 8.310 nan 0.000 0.492 355 H N 0.501 119.487 119.070 -0.140 0.000 2.539 355 H HA 0.423 4.976 4.556 -0.006 0.000 0.269 355 H C 0.440 175.586 175.328 -0.302 0.000 0.980 355 H CA 0.398 56.374 56.048 -0.120 0.000 1.152 355 H CB 0.346 30.032 29.762 -0.126 0.000 1.407 355 H HN 0.357 nan 8.280 nan 0.000 0.564 356 S N 1.229 116.686 115.700 -0.405 0.000 2.411 356 S HA 0.075 4.542 4.470 -0.006 0.000 0.294 356 S C 1.566 175.966 174.600 -0.335 0.000 1.115 356 S CA -0.857 57.064 58.200 -0.465 0.000 1.071 356 S CB 0.418 63.190 63.200 -0.713 0.000 0.967 356 S HN 0.585 nan 8.310 nan 0.000 0.488 357 R N 4.964 125.332 120.500 -0.219 0.000 2.115 357 R HA 0.008 4.344 4.340 -0.006 0.000 0.230 357 R C 1.298 177.580 176.300 -0.030 0.000 1.111 357 R CA 1.114 57.193 56.100 -0.036 0.000 0.976 357 R CB -0.508 29.994 30.300 0.335 0.000 0.870 357 R HN 0.627 nan 8.270 nan 0.000 0.445 358 L N 0.467 121.679 121.223 -0.018 0.000 2.056 358 L HA -0.120 4.216 4.340 -0.006 0.000 0.207 358 L C 2.812 179.649 176.870 -0.055 0.000 1.078 358 L CA 1.771 56.619 54.840 0.013 0.000 0.749 358 L CB -0.758 41.347 42.059 0.078 0.000 0.901 358 L HN 0.347 nan 8.230 nan 0.000 0.433 359 H N -0.510 118.457 119.070 -0.173 0.000 2.387 359 H HA -0.214 4.339 4.556 -0.006 0.000 0.299 359 H C 2.211 177.232 175.328 -0.512 0.000 1.099 359 H CA 2.144 58.026 56.048 -0.276 0.000 1.315 359 H CB -0.046 29.569 29.762 -0.245 0.000 1.380 359 H HN 0.325 nan 8.280 nan 0.000 0.513 360 H N -0.725 117.904 119.070 -0.734 0.000 2.357 360 H HA -0.025 4.528 4.556 -0.006 0.000 0.301 360 H C 2.333 176.799 175.328 -1.436 0.000 1.082 360 H CA 1.807 57.105 56.048 -1.251 0.000 1.342 360 H CB -0.085 28.802 29.762 -1.458 0.000 1.389 360 H HN 0.624 nan 8.280 nan 0.000 0.511 361 I N -2.302 117.912 120.570 -0.592 0.000 2.353 361 I HA -0.103 4.063 4.170 -0.006 0.000 0.248 361 I C 2.090 178.155 176.117 -0.087 0.000 1.119 361 I CA 1.177 62.397 61.300 -0.134 0.000 1.417 361 I CB -0.247 37.851 38.000 0.163 0.000 1.078 361 I HN -0.048 nan 8.210 nan 0.000 0.421 362 S N 1.153 116.741 115.700 -0.187 0.000 2.368 362 S HA -0.163 4.304 4.470 -0.006 0.000 0.225 362 S C 2.018 176.513 174.600 -0.175 0.000 1.030 362 S CA 2.120 60.239 58.200 -0.135 0.000 0.999 362 S CB -0.446 62.674 63.200 -0.133 0.000 0.844 362 S HN 0.582 nan 8.310 nan 0.000 0.459 363 M N -0.051 119.322 119.600 -0.379 0.000 2.159 363 M HA -0.121 4.355 4.480 -0.006 0.000 0.263 363 M C 1.507 177.778 176.300 -0.049 0.000 1.063 363 M CA 1.509 56.610 55.300 -0.331 0.000 1.110 363 M CB -0.142 32.079 32.600 -0.632 0.000 1.374 363 M HN 0.357 nan 8.290 nan 0.000 0.411 364 W N 0.859 122.109 121.300 -0.084 0.000 2.409 364 W HA -0.062 4.595 4.660 -0.005 0.000 0.299 364 W C 2.379 178.860 176.519 -0.063 0.000 1.203 364 W CA 0.869 58.191 57.345 -0.039 0.000 1.298 364 W CB -1.266 28.222 29.460 0.046 0.000 1.127 364 W HN 0.294 nan 8.180 nan 0.000 0.528 365 K N 0.162 120.668 120.400 0.177 0.000 2.034 365 K HA -0.233 4.083 4.320 -0.006 0.000 0.214 365 K C 1.963 178.587 176.600 0.041 0.000 1.051 365 K CA 2.375 58.713 56.287 0.086 0.000 0.931 365 K CB -0.460 32.085 32.500 0.074 0.000 0.715 365 K HN 0.068 nan 8.250 nan 0.000 0.446 366 C N 0.744 120.063 119.300 0.032 0.000 2.425 366 C HA -0.044 4.413 4.460 -0.006 0.000 0.277 366 C C 2.359 177.364 174.990 0.025 0.000 1.280 366 C CA 0.642 59.671 59.018 0.019 0.000 1.744 366 C CB -0.743 26.994 27.740 -0.004 0.000 1.989 366 C HN 0.565 nan 8.230 nan 0.000 0.491 367 E N 0.584 120.808 120.200 0.040 0.000 2.110 367 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 367 E C 1.975 178.581 176.600 0.010 0.000 0.988 367 E CA 1.044 57.466 56.400 0.037 0.000 0.804 367 E CB -0.118 29.619 29.700 0.062 0.000 0.745 367 E HN 0.633 nan 8.360 nan 0.000 0.458 368 L N 0.154 121.333 121.223 -0.073 0.000 2.240 368 L HA -0.069 4.268 4.340 -0.006 0.000 0.211 368 L C 2.361 179.205 176.870 -0.043 0.000 1.106 368 L CA 0.787 55.500 54.840 -0.211 0.000 0.793 368 L CB -0.143 41.508 42.059 -0.679 0.000 0.927 368 L HN 0.116 nan 8.230 nan 0.000 0.446 369 T N -0.518 114.036 114.554 -0.000 0.000 2.812 369 T HA -0.156 4.190 4.350 -0.006 0.000 0.264 369 T C 2.229 176.961 174.700 0.054 0.000 1.042 369 T CA 1.576 63.705 62.100 0.049 0.000 1.140 369 T CB -0.238 68.658 68.868 0.046 0.000 0.870 369 T HN 0.541 nan 8.240 nan 0.000 0.445 370 E N 1.045 121.277 120.200 0.053 0.000 2.153 370 E HA -0.117 4.230 4.350 -0.006 0.000 0.194 370 E C 1.674 178.316 176.600 0.070 0.000 0.988 370 E CA 1.173 57.602 56.400 0.049 0.000 0.811 370 E CB -1.125 28.603 29.700 0.047 0.000 0.746 370 E HN 0.628 nan 8.360 nan 0.000 0.466 371 F N 0.887 120.811 119.950 -0.042 0.000 2.113 371 F HA -0.113 4.410 4.527 -0.006 0.000 0.297 371 F C 2.382 178.178 175.800 -0.006 0.000 1.103 371 F CA 1.779 59.758 58.000 -0.033 0.000 1.248 371 F CB -0.234 38.729 39.000 -0.062 0.000 0.999 371 F HN 0.092 nan 8.300 nan 0.000 0.475 372 V N 1.024 120.910 119.914 -0.046 0.000 2.343 372 V HA -0.330 3.787 4.120 -0.006 0.000 0.247 372 V C 2.185 178.182 176.094 -0.161 0.000 1.051 372 V CA 2.054 64.291 62.300 -0.104 0.000 1.036 372 V CB -1.061 30.821 31.823 0.099 0.000 0.654 372 V HN 0.330 nan 8.190 nan 0.000 0.451 373 N N 0.359 119.006 118.700 -0.088 0.000 2.036 373 N HA -0.188 4.548 4.740 -0.006 0.000 0.195 373 N C 1.942 177.369 175.510 -0.140 0.000 1.037 373 N CA 2.149 55.150 53.050 -0.081 0.000 0.855 373 N CB -1.041 37.424 38.487 -0.036 0.000 1.033 373 N HN 0.423 nan 8.380 nan 0.000 0.423 374 T N 1.814 116.261 114.554 -0.178 0.000 2.685 374 T HA -0.120 4.227 4.350 -0.006 0.000 0.268 374 T C 1.982 176.508 174.700 -0.289 0.000 1.034 374 T CA 0.996 62.973 62.100 -0.205 0.000 1.149 374 T CB -0.356 68.391 68.868 -0.201 0.000 0.860 374 T HN 0.172 nan 8.240 nan 0.000 0.449 375 L N 0.717 121.669 121.223 -0.452 0.000 2.083 375 L HA -0.134 4.203 4.340 -0.006 0.000 0.209 375 L C 2.948 179.528 176.870 -0.483 0.000 1.083 375 L CA 1.003 55.454 54.840 -0.648 0.000 0.752 375 L CB -0.595 40.960 42.059 -0.840 0.000 0.899 375 L HN 0.197 nan 8.230 nan 0.000 0.433 376 Q N 0.252 119.901 119.800 -0.252 0.000 2.181 376 Q HA -0.210 4.127 4.340 -0.006 0.000 0.205 376 Q C 2.619 178.580 176.000 -0.064 0.000 0.980 376 Q CA 2.091 57.835 55.803 -0.098 0.000 0.862 376 Q CB -0.687 28.020 28.738 -0.052 0.000 0.905 376 Q HN 0.608 nan 8.270 nan 0.000 0.429 377 R N 1.208 121.654 120.500 -0.090 0.000 2.235 377 R HA -0.010 4.326 4.340 -0.006 0.000 0.213 377 R C 1.242 177.515 176.300 -0.044 0.000 1.059 377 R CA 0.724 56.791 56.100 -0.056 0.000 0.997 377 R CB -0.790 29.476 30.300 -0.057 0.000 0.884 377 R HN 0.463 nan 8.270 nan 0.000 0.462 378 Q N -0.856 118.904 119.800 -0.067 0.000 2.368 378 Q HA 0.363 4.699 4.340 -0.006 0.000 0.237 378 Q C 0.004 176.035 176.000 0.052 0.000 0.987 378 Q CA 0.316 56.109 55.803 -0.016 0.000 0.896 378 Q CB 1.486 30.211 28.738 -0.021 0.000 1.241 378 Q HN 0.322 nan 8.270 nan 0.000 0.485 379 S N -0.760 114.969 115.700 0.049 0.000 2.617 379 S HA 0.066 4.532 4.470 -0.006 0.000 0.278 379 S C 0.347 174.962 174.600 0.026 0.000 1.082 379 S CA 0.281 58.513 58.200 0.052 0.000 1.228 379 S CB 0.189 63.407 63.200 0.029 0.000 1.130 379 S HN 0.780 nan 8.310 nan 0.000 0.621 380 N N 0.873 119.566 118.700 -0.011 0.000 2.305 380 N HA 0.361 5.098 4.740 -0.006 0.000 0.232 380 N C 0.739 176.169 175.510 -0.133 0.000 1.274 380 N CA 0.627 53.637 53.050 -0.067 0.000 0.870 380 N CB -0.129 38.301 38.487 -0.095 0.000 1.105 380 N HN 0.372 nan 8.380 nan 0.000 0.436 381 G N -0.298 108.411 108.800 -0.152 0.000 4.291 381 G HA2 0.451 4.408 3.960 -0.006 0.000 0.304 381 G HA3 0.451 4.408 3.960 -0.006 0.000 0.304 381 G C -0.142 174.533 174.900 -0.374 0.000 1.264 381 G CA -0.235 44.759 45.100 -0.176 0.000 1.039 381 G HN 0.710 nan 8.290 nan 0.000 0.578 382 I N 1.015 121.217 120.570 -0.613 0.000 2.301 382 I HA 0.342 4.509 4.170 -0.006 0.000 0.292 382 I C -0.857 174.770 176.117 -0.817 0.000 1.046 382 I CA -0.419 60.584 61.300 -0.495 0.000 1.282 382 I CB 0.693 38.525 38.000 -0.280 0.000 1.409 382 I HN -0.001 nan 8.210 nan 0.000 0.484 383 F N 7.672 127.578 119.950 -0.074 0.000 2.691 383 F HA 0.352 4.875 4.527 -0.006 0.000 0.371 383 F C -1.804 173.929 175.800 -0.113 0.000 1.159 383 F CA -1.925 56.014 58.000 -0.101 0.000 1.174 383 F CB 0.884 39.825 39.000 -0.099 0.000 1.419 383 F HN 0.282 nan 8.300 nan 0.000 0.514 384 P HA -0.137 nan 4.420 nan 0.000 0.216 384 P C 1.833 179.065 177.300 -0.113 0.000 1.150 384 P CA 1.560 64.628 63.100 -0.053 0.000 0.843 384 P CB 0.338 31.999 31.700 -0.066 0.000 0.787 385 G N -0.268 108.356 108.800 -0.294 0.000 2.404 385 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.215 385 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.215 385 G C 1.901 176.707 174.900 -0.157 0.000 1.174 385 G CA 1.344 46.063 45.100 -0.635 0.000 0.780 385 G HN 0.320 nan 8.290 nan 0.000 0.537 386 R N 0.142 120.650 120.500 0.014 0.000 2.148 386 R HA 0.174 4.511 4.340 -0.006 0.000 0.227 386 R C 2.468 178.834 176.300 0.110 0.000 1.103 386 R CA 2.260 58.465 56.100 0.175 0.000 0.983 386 R CB -1.577 28.811 30.300 0.146 0.000 0.874 386 R HN 0.605 nan 8.270 nan 0.000 0.451 387 E N 0.497 120.737 120.200 0.066 0.000 2.031 387 E HA -0.134 4.213 4.350 -0.006 0.000 0.193 387 E C 2.564 179.189 176.600 0.041 0.000 0.994 387 E CA 2.396 58.823 56.400 0.045 0.000 0.800 387 E CB -1.065 28.648 29.700 0.022 0.000 0.752 387 E HN 0.815 nan 8.360 nan 0.000 0.447 388 K N -0.002 120.417 120.400 0.032 0.000 1.969 388 K HA 0.394 4.710 4.320 -0.006 0.000 0.216 388 K C 2.063 178.707 176.600 0.073 0.000 1.048 388 K CA 2.122 58.433 56.287 0.041 0.000 0.948 388 K CB -1.845 30.672 32.500 0.029 0.000 0.726 388 K HN 1.226 nan 8.250 nan 0.000 0.442 417 S N 0.228 115.908 115.700 -0.032 0.000 2.563 417 S HA 0.426 4.893 4.470 -0.006 0.000 0.294 417 S C 0.046 174.621 174.600 -0.041 0.000 1.279 417 S CA 0.739 58.917 58.200 -0.036 0.000 1.069 417 S CB -0.384 62.802 63.200 -0.024 0.000 0.828 417 S HN 1.777 nan 8.310 nan 0.000 0.497 418 C N 7.109 126.372 119.300 -0.061 0.000 2.620 418 C HA 0.657 5.114 4.460 -0.006 0.000 0.356 418 C C -1.095 173.847 174.990 -0.079 0.000 1.082 418 C CA -0.769 58.205 59.018 -0.074 0.000 1.293 418 C CB -0.663 27.008 27.740 -0.115 0.000 1.836 418 C HN 0.853 nan 8.230 nan 0.000 0.453 419 I N 6.018 126.557 120.570 -0.052 0.000 2.441 419 I HA 0.588 4.754 4.170 -0.006 0.000 0.295 419 I C 0.032 176.138 176.117 -0.018 0.000 0.994 419 I CA -0.242 61.038 61.300 -0.034 0.000 1.144 419 I CB 1.770 39.761 38.000 -0.015 0.000 1.314 419 I HN 0.717 nan 8.210 nan 0.000 0.445 420 M N 6.141 125.741 119.600 -0.000 0.000 2.243 420 M HA 0.399 4.876 4.480 -0.006 0.000 0.324 420 M C -1.473 174.868 176.300 0.068 0.000 1.031 420 M CA -0.424 54.892 55.300 0.026 0.000 0.949 420 M CB 1.089 33.705 32.600 0.028 0.000 1.615 420 M HN 0.637 nan 8.290 nan 0.000 0.430 421 H N 5.112 124.168 119.070 -0.023 0.000 2.541 421 H HA 0.518 5.070 4.556 -0.006 0.000 0.316 421 H C -1.880 173.430 175.328 -0.030 0.000 1.043 421 H CA -0.541 55.493 56.048 -0.022 0.000 1.232 421 H CB 1.173 30.928 29.762 -0.012 0.000 1.406 421 H HN 0.586 nan 8.280 nan 0.000 0.469 422 V N 5.971 125.633 119.914 -0.418 0.000 2.370 422 V HA 0.133 4.250 4.120 -0.006 0.000 0.283 422 V C -0.088 175.720 176.094 -0.477 0.000 1.023 422 V CA -0.562 61.526 62.300 -0.354 0.000 0.857 422 V CB 1.423 33.104 31.823 -0.237 0.000 0.985 422 V HN 0.740 nan 8.190 nan 0.000 0.443 423 D N 4.483 124.681 120.400 -0.338 0.000 2.620 423 D HA 0.430 5.067 4.640 -0.006 0.000 0.252 423 D C -0.494 175.749 176.300 -0.095 0.000 1.207 423 D CA -0.619 53.240 54.000 -0.234 0.000 0.884 423 D CB 1.891 42.612 40.800 -0.131 0.000 1.262 423 D HN 0.403 nan 8.370 nan 0.000 0.552 424 M N 2.589 122.138 119.600 -0.086 0.000 2.238 424 M HA 0.150 4.626 4.480 -0.006 0.000 0.350 424 M C -0.410 175.956 176.300 0.110 0.000 1.321 424 M CA 0.001 55.309 55.300 0.014 0.000 1.097 424 M CB 0.501 33.105 32.600 0.007 0.000 1.713 424 M HN 0.182 nan 8.290 nan 0.000 0.455 425 D N 3.865 124.347 120.400 0.136 0.000 2.425 425 D HA 0.069 4.705 4.640 -0.006 0.000 0.247 425 D C 0.423 176.891 176.300 0.280 0.000 1.147 425 D CA 0.142 54.263 54.000 0.202 0.000 0.879 425 D CB 0.142 41.007 40.800 0.108 0.000 1.179 425 D HN 0.984 nan 8.370 nan 0.000 0.456 426 C N 2.875 122.364 119.300 0.315 0.000 2.496 426 C HA -0.235 4.222 4.460 -0.006 0.000 0.183 426 C C 1.822 176.950 174.990 0.230 0.000 1.408 426 C CA -0.922 58.223 59.018 0.210 0.000 2.475 426 C CB -2.733 25.108 27.740 0.168 0.000 1.572 426 C HN 0.619 nan 8.230 nan 0.000 0.307 427 F N 2.309 122.300 119.950 0.068 0.000 2.027 427 F HA -0.055 4.469 4.527 -0.006 0.000 0.297 427 F C 1.918 177.845 175.800 0.213 0.000 1.129 427 F CA 2.292 60.367 58.000 0.125 0.000 1.195 427 F CB -0.684 38.386 39.000 0.117 0.000 0.960 427 F HN 0.440 nan 8.300 nan 0.000 0.485 428 F N 0.191 119.956 119.950 -0.309 0.000 2.102 428 F HA -0.173 4.350 4.527 -0.006 0.000 0.298 428 F C 2.574 178.258 175.800 -0.192 0.000 1.105 428 F CA 1.300 58.958 58.000 -0.570 0.000 1.239 428 F CB -1.629 37.070 39.000 -0.503 0.000 0.991 428 F HN -0.148 nan 8.300 nan 0.000 0.474 429 V N -0.573 119.410 119.914 0.115 0.000 2.233 429 V HA -0.328 3.789 4.120 -0.006 0.000 0.247 429 V C 2.467 178.598 176.094 0.062 0.000 1.050 429 V CA 2.176 64.522 62.300 0.077 0.000 1.010 429 V CB -1.182 30.686 31.823 0.075 0.000 0.637 429 V HN 0.288 nan 8.190 nan 0.000 0.444 430 S N -0.255 115.491 115.700 0.077 0.000 2.372 430 S HA -0.215 4.252 4.470 -0.006 0.000 0.227 430 S C 1.960 176.575 174.600 0.026 0.000 1.044 430 S CA 1.790 60.031 58.200 0.068 0.000 1.050 430 S CB -0.370 62.898 63.200 0.114 0.000 0.901 430 S HN 0.383 nan 8.310 nan 0.000 0.447 431 V N 1.159 121.061 119.914 -0.021 0.000 2.427 431 V HA -0.108 4.008 4.120 -0.006 0.000 0.248 431 V C 2.546 178.626 176.094 -0.023 0.000 1.051 431 V CA 1.876 64.151 62.300 -0.042 0.000 1.048 431 V CB -1.331 30.427 31.823 -0.109 0.000 0.666 431 V HN 0.597 nan 8.190 nan 0.000 0.456 432 G N 0.563 109.370 108.800 0.013 0.000 2.421 432 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.217 432 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.217 432 G C 1.361 176.245 174.900 -0.027 0.000 1.143 432 G CA 0.955 46.042 45.100 -0.022 0.000 0.784 432 G HN 0.701 nan 8.290 nan 0.000 0.541 433 I N -2.231 118.335 120.570 -0.006 0.000 3.861 433 I HA 0.422 4.589 4.170 -0.006 0.000 0.329 433 I C 1.966 178.081 176.117 -0.003 0.000 1.321 433 I CA -0.258 61.040 61.300 -0.003 0.000 1.126 433 I CB 0.264 38.271 38.000 0.011 0.000 1.018 433 I HN 0.000 nan 8.210 nan 0.000 0.407 434 R N 1.590 122.085 120.500 -0.008 0.000 2.120 434 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 434 R C 0.600 176.893 176.300 -0.011 0.000 1.123 434 R CA 1.524 57.620 56.100 -0.006 0.000 0.975 434 R CB 0.022 30.314 30.300 -0.013 0.000 0.866 434 R HN 0.415 nan 8.270 nan 0.000 0.446 435 N N 0.259 118.948 118.700 -0.019 0.000 2.282 435 N HA 0.106 4.842 4.740 -0.006 0.000 0.240 435 N C -0.951 174.548 175.510 -0.017 0.000 1.182 435 N CA 0.044 53.083 53.050 -0.019 0.000 0.874 435 N CB 0.998 39.470 38.487 -0.025 0.000 1.126 435 N HN 0.087 nan 8.380 nan 0.000 0.516 436 R N 0.698 121.191 120.500 -0.013 0.000 2.415 436 R HA 0.282 4.618 4.340 -0.006 0.000 0.292 436 R C -1.893 174.404 176.300 -0.004 0.000 1.295 436 R CA -1.316 54.777 56.100 -0.011 0.000 1.137 436 R CB 1.544 31.836 30.300 -0.014 0.000 1.135 436 R HN -0.070 nan 8.270 nan 0.000 0.560 437 P HA -0.091 nan 4.420 nan 0.000 0.223 437 P C 1.055 178.356 177.300 0.002 0.000 1.151 437 P CA 1.383 64.483 63.100 0.000 0.000 0.787 437 P CB 0.185 31.884 31.700 -0.001 0.000 0.788 438 D N -0.214 120.186 120.400 -0.000 0.000 2.271 438 D HA -0.130 4.507 4.640 -0.006 0.000 0.207 438 D C 1.727 178.030 176.300 0.005 0.000 0.983 438 D CA 1.111 55.111 54.000 0.001 0.000 0.878 438 D CB -0.841 39.958 40.800 -0.002 0.000 0.920 438 D HN 0.206 nan 8.370 nan 0.000 0.479 439 L N -1.947 119.280 121.223 0.006 0.000 2.803 439 L HA 0.293 4.629 4.340 -0.006 0.000 0.246 439 L C 1.920 178.801 176.870 0.018 0.000 1.100 439 L CA 0.266 55.113 54.840 0.012 0.000 0.919 439 L CB 0.332 42.396 42.059 0.009 0.000 1.285 439 L HN 0.237 nan 8.230 nan 0.000 0.522 440 K N 1.296 121.706 120.400 0.016 0.000 2.466 440 K HA 0.365 4.682 4.320 -0.006 0.000 0.278 440 K C 1.174 177.788 176.600 0.023 0.000 1.048 440 K CA 0.632 56.932 56.287 0.021 0.000 1.088 440 K CB -0.891 31.619 32.500 0.016 0.000 0.884 440 K HN 0.520 nan 8.250 nan 0.000 0.478 441 G N 1.065 109.884 108.800 0.032 0.000 2.175 441 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.244 441 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.244 441 G C 0.190 175.110 174.900 0.033 0.000 0.982 441 G CA 0.503 45.623 45.100 0.032 0.000 0.641 441 G HN 0.764 nan 8.290 nan 0.000 0.527 442 K N 1.018 121.438 120.400 0.033 0.000 2.208 442 K HA 0.553 4.869 4.320 -0.006 0.000 0.247 442 K C -2.521 174.100 176.600 0.035 0.000 0.953 442 K CA -2.210 54.094 56.287 0.029 0.000 0.837 442 K CB 2.176 34.690 32.500 0.023 0.000 1.131 442 K HN -0.053 nan 8.250 nan 0.000 0.431 443 P HA 0.025 nan 4.420 nan 0.000 0.264 443 P C -0.895 176.430 177.300 0.041 0.000 1.229 443 P CA 0.033 63.151 63.100 0.030 0.000 0.780 443 P CB 0.445 32.156 31.700 0.018 0.000 0.808 444 V N 3.034 122.976 119.914 0.046 0.000 2.925 444 V HA 0.810 4.926 4.120 -0.006 0.000 0.311 444 V C -0.255 175.874 176.094 0.058 0.000 1.104 444 V CA -0.873 61.459 62.300 0.053 0.000 0.954 444 V CB 2.287 34.132 31.823 0.037 0.000 1.022 444 V HN 0.690 nan 8.190 nan 0.000 0.427 445 A N 2.577 125.437 122.820 0.068 0.000 2.486 445 A HA 0.848 5.164 4.320 -0.006 0.000 0.300 445 A C -1.204 176.357 177.584 -0.039 0.000 1.048 445 A CA -0.566 51.505 52.037 0.056 0.000 0.696 445 A CB 1.951 21.049 19.000 0.163 0.000 1.278 445 A HN 0.730 nan 8.150 nan 0.000 0.405 446 V N 1.797 121.670 119.914 -0.069 0.000 2.432 446 V HA 0.697 4.813 4.120 -0.006 0.000 0.271 446 V C 0.524 176.422 176.094 -0.327 0.000 1.046 446 V CA 0.384 62.555 62.300 -0.215 0.000 0.945 446 V CB 0.739 32.486 31.823 -0.128 0.000 0.992 446 V HN 1.093 nan 8.190 nan 0.000 0.471 447 T N 1.950 116.214 114.554 -0.483 0.000 2.840 447 T HA 0.262 4.609 4.350 -0.006 0.000 0.317 447 T C 0.926 175.422 174.700 -0.340 0.000 1.401 447 T CA 0.182 62.053 62.100 -0.382 0.000 1.028 447 T CB 1.880 70.523 68.868 -0.375 0.000 1.317 447 T HN 0.724 nan 8.240 nan 0.000 0.495 448 S N 2.110 117.787 115.700 -0.039 0.000 2.453 448 S HA 0.039 4.506 4.470 -0.006 0.000 0.231 448 S C 0.850 175.405 174.600 -0.075 0.000 1.005 448 S CA 0.124 58.357 58.200 0.054 0.000 0.949 448 S CB -0.484 62.827 63.200 0.185 0.000 0.774 448 S HN 0.716 nan 8.310 nan 0.000 0.510 449 N N 1.725 120.313 118.700 -0.187 0.000 2.468 449 N HA 0.092 4.828 4.740 -0.006 0.000 0.265 449 N C 1.446 176.810 175.510 -0.244 0.000 1.199 449 N CA 0.582 53.507 53.050 -0.207 0.000 0.928 449 N CB 0.779 39.112 38.487 -0.257 0.000 1.059 449 N HN 0.491 nan 8.380 nan 0.000 0.467 450 R N 2.994 123.425 120.500 -0.115 0.000 2.249 450 R HA -0.091 4.246 4.340 -0.006 0.000 0.230 450 R C 1.645 177.901 176.300 -0.073 0.000 1.121 450 R CA 1.818 57.868 56.100 -0.083 0.000 0.997 450 R CB -1.053 29.224 30.300 -0.037 0.000 0.867 450 R HN 0.880 nan 8.270 nan 0.000 0.465 451 G N -4.132 104.638 108.800 -0.049 0.000 2.425 451 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.177 451 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.177 451 G C 1.269 176.328 174.900 0.265 0.000 0.999 451 G CA 0.540 45.687 45.100 0.078 0.000 0.723 451 G HN 0.403 nan 8.290 nan 0.000 0.491 452 T N 0.160 114.837 114.554 0.204 0.000 2.851 452 T HA 0.348 4.694 4.350 -0.006 0.000 0.262 452 T C 2.232 177.050 174.700 0.197 0.000 1.043 452 T CA 2.609 64.806 62.100 0.161 0.000 1.140 452 T CB -0.310 68.611 68.868 0.087 0.000 0.872 452 T HN 1.872 nan 8.240 nan 0.000 0.446 453 G N 0.797 109.800 108.800 0.338 0.000 2.195 453 G HA2 -0.148 3.809 3.960 -0.006 0.000 0.246 453 G HA3 -0.148 3.809 3.960 -0.006 0.000 0.246 453 G C 0.295 175.265 174.900 0.117 0.000 0.984 453 G CA 0.454 45.683 45.100 0.215 0.000 0.633 453 G HN 0.882 nan 8.290 nan 0.000 0.525 454 R N -0.215 120.342 120.500 0.095 0.000 2.573 454 R HA 1.023 5.360 4.340 -0.006 0.000 0.272 454 R C 0.171 176.496 176.300 0.041 0.000 1.009 454 R CA 0.845 56.975 56.100 0.050 0.000 1.059 454 R CB 1.166 31.482 30.300 0.028 0.000 1.112 454 R HN 2.129 nan 8.270 nan 0.000 0.517 455 A N 1.692 124.519 122.820 0.010 0.000 2.556 455 A HA 0.856 5.172 4.320 -0.006 0.000 0.294 455 A C -2.784 174.777 177.584 -0.038 0.000 1.091 455 A CA -1.681 50.343 52.037 -0.023 0.000 0.704 455 A CB 1.705 20.690 19.000 -0.025 0.000 1.300 455 A HN 0.687 nan 8.150 nan 0.000 0.406 456 P HA 0.287 nan 4.420 nan 0.000 0.268 456 P C -0.271 177.004 177.300 -0.042 0.000 1.205 456 P CA -0.213 62.850 63.100 -0.061 0.000 0.771 456 P CB 0.370 32.014 31.700 -0.092 0.000 0.858 457 L N 4.138 125.347 121.223 -0.024 0.000 2.540 457 L HA 0.045 4.382 4.340 -0.006 0.000 0.276 457 L C 0.226 177.091 176.870 -0.007 0.000 1.212 457 L CA 0.826 55.658 54.840 -0.012 0.000 0.893 457 L CB -0.232 41.823 42.059 -0.007 0.000 1.138 457 L HN 0.294 nan 8.230 nan 0.000 0.491 458 R N 5.839 126.342 120.500 0.004 0.000 2.352 458 R HA 0.312 4.649 4.340 -0.006 0.000 0.304 458 R C -1.745 174.562 176.300 0.012 0.000 1.104 458 R CA -1.363 54.747 56.100 0.017 0.000 0.991 458 R CB 0.781 31.107 30.300 0.044 0.000 1.140 458 R HN 0.518 nan 8.270 nan 0.000 0.540 459 P HA -0.218 nan 4.420 nan 0.000 0.217 459 P C 1.269 178.570 177.300 0.002 0.000 1.158 459 P CA 1.435 64.538 63.100 0.004 0.000 0.887 459 P CB 0.264 31.965 31.700 0.003 0.000 0.792 460 G N -1.160 107.641 108.800 0.002 0.000 2.679 460 G HA2 0.122 4.079 3.960 -0.006 0.000 0.212 460 G HA3 0.122 4.079 3.960 -0.006 0.000 0.212 460 G C 0.554 175.452 174.900 -0.005 0.000 1.137 460 G CA 0.374 45.472 45.100 -0.003 0.000 0.787 460 G HN 0.517 nan 8.290 nan 0.000 0.534 461 A N 0.327 123.146 122.820 -0.001 0.000 2.354 461 A HA 0.547 4.864 4.320 -0.006 0.000 0.269 461 A C -0.022 177.562 177.584 0.000 0.000 1.109 461 A CA -0.488 51.548 52.037 -0.002 0.000 0.800 461 A CB 0.470 19.471 19.000 0.002 0.000 1.045 461 A HN 0.127 nan 8.150 nan 0.000 0.489 462 N N 2.646 121.346 118.700 0.000 0.000 2.851 462 N HA 0.339 5.076 4.740 -0.006 0.000 0.248 462 N C -2.338 173.181 175.510 0.016 0.000 1.221 462 N CA -2.048 51.006 53.050 0.008 0.000 0.847 462 N CB 1.237 39.728 38.487 0.007 0.000 1.150 462 N HN 0.169 nan 8.380 nan 0.000 0.507 463 P HA -0.113 nan 4.420 nan 0.000 0.217 463 P C 1.432 178.759 177.300 0.045 0.000 1.150 463 P CA 1.543 64.660 63.100 0.029 0.000 0.832 463 P CB 0.337 32.049 31.700 0.020 0.000 0.787 464 Q N 0.159 119.981 119.800 0.036 0.000 2.084 464 Q HA -0.154 4.182 4.340 -0.006 0.000 0.202 464 Q C 2.170 178.199 176.000 0.049 0.000 0.978 464 Q CA 1.848 57.673 55.803 0.038 0.000 0.844 464 Q CB -1.858 26.897 28.738 0.028 0.000 0.898 464 Q HN 0.299 nan 8.270 nan 0.000 0.426 465 L N -0.169 121.082 121.223 0.047 0.000 1.994 465 L HA -0.215 4.122 4.340 -0.006 0.000 0.208 465 L C 2.592 179.517 176.870 0.092 0.000 1.071 465 L CA 2.262 57.138 54.840 0.060 0.000 0.745 465 L CB -0.179 41.903 42.059 0.037 0.000 0.892 465 L HN 0.577 nan 8.230 nan 0.000 0.431 466 E N -0.776 119.470 120.200 0.077 0.000 2.051 466 E HA -0.314 4.033 4.350 -0.006 0.000 0.192 466 E C 2.322 179.012 176.600 0.150 0.000 0.991 466 E CA 1.932 58.395 56.400 0.105 0.000 0.799 466 E CB -0.578 29.168 29.700 0.076 0.000 0.748 466 E HN 0.790 nan 8.360 nan 0.000 0.449 467 W N 1.182 122.551 121.300 0.116 0.000 2.350 467 W HA -0.225 4.432 4.660 -0.006 0.000 0.289 467 W C 2.610 179.174 176.519 0.076 0.000 1.215 467 W CA 1.890 59.293 57.345 0.096 0.000 1.236 467 W CB -1.311 28.192 29.460 0.071 0.000 1.130 467 W HN 0.297 nan 8.180 nan 0.000 0.541 468 Q N -1.251 118.599 119.800 0.083 0.000 2.187 468 Q HA -0.074 4.263 4.340 -0.006 0.000 0.199 468 Q C 1.986 178.035 176.000 0.081 0.000 0.957 468 Q CA 1.654 57.496 55.803 0.065 0.000 0.857 468 Q CB -1.255 27.519 28.738 0.059 0.000 0.929 468 Q HN 0.920 nan 8.270 nan 0.000 0.453 469 Y N -0.416 119.894 120.300 0.017 0.000 2.200 469 Y HA -0.135 4.412 4.550 -0.006 0.000 0.290 469 Y C 2.636 178.546 175.900 0.016 0.000 1.137 469 Y CA 2.547 60.658 58.100 0.018 0.000 1.163 469 Y CB -0.656 37.819 38.460 0.025 0.000 0.988 469 Y HN 0.528 nan 8.280 nan 0.000 0.518 470 Y N -0.826 119.543 120.300 0.115 0.000 2.097 470 Y HA -0.100 4.446 4.550 -0.006 0.000 0.282 470 Y C 2.158 178.009 175.900 -0.082 0.000 1.152 470 Y CA 1.843 59.960 58.100 0.028 0.000 1.136 470 Y CB -1.632 36.870 38.460 0.071 0.000 0.975 470 Y HN 0.368 nan 8.280 nan 0.000 0.498 471 Q N 1.730 121.493 119.800 -0.062 0.000 2.903 471 Q HA 0.484 4.821 4.340 -0.006 0.000 0.295 471 Q C -0.012 175.931 176.000 -0.096 0.000 1.157 471 Q CA 0.837 56.596 55.803 -0.073 0.000 0.930 471 Q CB -1.977 26.734 28.738 -0.045 0.000 1.571 471 Q HN 1.655 nan 8.270 nan 0.000 0.440 497 N N 1.666 120.376 118.700 0.017 0.000 2.461 497 N HA 0.085 4.822 4.740 -0.006 0.000 0.188 497 N C 1.447 176.966 175.510 0.015 0.000 1.134 497 N CA 1.149 54.209 53.050 0.017 0.000 0.878 497 N CB 0.118 38.616 38.487 0.018 0.000 0.972 497 N HN 0.543 nan 8.380 nan 0.000 0.456 498 G N 2.050 110.859 108.800 0.014 0.000 2.514 498 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.217 498 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.217 498 G C 1.314 176.222 174.900 0.013 0.000 1.198 498 G CA 0.346 45.453 45.100 0.012 0.000 0.780 498 G HN 0.339 nan 8.290 nan 0.000 0.565 499 I N 0.678 121.258 120.570 0.017 0.000 2.546 499 I HA -0.058 4.109 4.170 -0.006 0.000 0.255 499 I C 1.701 177.832 176.117 0.024 0.000 1.163 499 I CA 1.175 62.487 61.300 0.020 0.000 1.457 499 I CB -0.321 37.694 38.000 0.025 0.000 1.092 499 I HN 0.095 nan 8.210 nan 0.000 0.434 500 D N 0.590 121.005 120.400 0.025 0.000 2.178 500 D HA -0.140 4.497 4.640 -0.006 0.000 0.201 500 D C 2.287 178.594 176.300 0.013 0.000 0.980 500 D CA 1.509 55.524 54.000 0.025 0.000 0.842 500 D CB 0.106 40.920 40.800 0.024 0.000 0.948 500 D HN 0.415 nan 8.370 nan 0.000 0.472 501 S N 0.135 115.841 115.700 0.010 0.000 2.465 501 S HA -0.136 4.330 4.470 -0.006 0.000 0.241 501 S C 1.837 176.438 174.600 0.001 0.000 1.000 501 S CA 1.284 59.487 58.200 0.005 0.000 0.964 501 S CB -0.296 62.907 63.200 0.005 0.000 0.763 501 S HN 0.212 nan 8.310 nan 0.000 0.512 502 V N -2.491 117.426 119.914 0.004 0.000 3.346 502 V HA 0.510 4.627 4.120 -0.006 0.000 0.309 502 V C 0.091 176.189 176.094 0.008 0.000 1.457 502 V CA -0.640 61.662 62.300 0.002 0.000 1.069 502 V CB -0.565 31.260 31.823 0.003 0.000 0.944 502 V HN 0.337 nan 8.190 nan 0.000 0.449 503 L N 1.679 122.909 121.223 0.013 0.000 2.326 503 L HA 0.483 4.820 4.340 -0.006 0.000 0.278 503 L C 0.899 177.780 176.870 0.019 0.000 1.092 503 L CA -0.036 54.819 54.840 0.026 0.000 0.810 503 L CB 1.563 43.648 42.059 0.043 0.000 1.153 503 L HN 0.246 nan 8.230 nan 0.000 0.439 504 S N 2.126 117.862 115.700 0.060 0.000 2.558 504 S HA 0.030 4.497 4.470 -0.006 0.000 0.293 504 S C 0.722 175.324 174.600 0.003 0.000 1.292 504 S CA 0.113 58.358 58.200 0.076 0.000 1.063 504 S CB 0.168 63.500 63.200 0.219 0.000 0.831 504 S HN 0.601 nan 8.310 nan 0.000 0.499 505 R N 2.429 122.853 120.500 -0.125 0.000 2.700 505 R HA 0.319 4.655 4.340 -0.006 0.000 0.377 505 R C 0.023 176.211 176.300 -0.186 0.000 1.130 505 R CA -0.236 55.552 56.100 -0.521 0.000 1.055 505 R CB 0.507 30.267 30.300 -0.900 0.000 1.387 505 R HN 0.632 nan 8.270 nan 0.000 0.580 506 A N 1.230 124.115 122.820 0.108 0.000 2.440 506 A HA 0.090 4.406 4.320 -0.006 0.000 0.251 506 A C -0.083 177.725 177.584 0.375 0.000 1.089 506 A CA -0.159 52.005 52.037 0.212 0.000 0.779 506 A CB 0.301 19.391 19.000 0.149 0.000 1.022 506 A HN 0.353 nan 8.150 nan 0.000 0.492 507 E N 1.882 122.307 120.200 0.376 0.000 2.338 507 E HA 0.327 4.673 4.350 -0.006 0.000 0.272 507 E C -0.578 176.188 176.600 0.277 0.000 1.029 507 E CA -0.212 56.414 56.400 0.377 0.000 0.872 507 E CB 0.436 30.322 29.700 0.309 0.000 1.015 507 E HN 0.569 nan 8.360 nan 0.000 0.417 508 I N 4.344 125.059 120.570 0.242 0.000 2.452 508 I HA 0.026 4.193 4.170 -0.006 0.000 0.287 508 I C 0.965 177.161 176.117 0.131 0.000 1.079 508 I CA 0.000 61.402 61.300 0.170 0.000 1.387 508 I CB 1.250 39.354 38.000 0.174 0.000 1.404 508 I HN 0.723 nan 8.210 nan 0.000 0.522 509 A N 4.600 127.497 122.820 0.128 0.000 1.935 509 A HA 0.095 4.411 4.320 -0.006 0.000 0.214 509 A C 0.998 178.565 177.584 -0.029 0.000 1.178 509 A CA 0.655 52.766 52.037 0.122 0.000 0.640 509 A CB 0.219 19.444 19.000 0.375 0.000 0.825 509 A HN 0.616 nan 8.150 nan 0.000 0.447 510 S N -2.237 113.460 115.700 -0.004 0.000 2.537 510 S HA 0.500 4.967 4.470 -0.006 0.000 0.271 510 S C -1.150 173.449 174.600 -0.000 0.000 1.148 510 S CA -0.149 58.031 58.200 -0.034 0.000 0.868 510 S CB 1.156 64.324 63.200 -0.053 0.000 1.115 510 S HN 1.138 nan 8.310 nan 0.000 0.461 511 C N 2.410 121.694 119.300 -0.026 0.000 2.698 511 C HA 0.930 5.387 4.460 -0.006 0.000 0.309 511 C C 0.538 175.496 174.990 -0.054 0.000 1.186 511 C CA -0.549 58.457 59.018 -0.021 0.000 1.474 511 C CB 0.488 28.217 27.740 -0.019 0.000 2.020 511 C HN 1.046 nan 8.230 nan 0.000 0.474 512 S N 1.291 116.991 115.700 -0.001 0.000 2.596 512 S HA 0.223 4.690 4.470 -0.006 0.000 0.260 512 S C 0.426 175.027 174.600 0.001 0.000 1.336 512 S CA 0.084 58.314 58.200 0.050 0.000 0.993 512 S CB 0.148 63.395 63.200 0.077 0.000 0.923 512 S HN 0.806 nan 8.310 nan 0.000 0.567 513 Y N 0.864 121.180 120.300 0.026 0.000 2.263 513 Y HA -0.007 4.540 4.550 -0.006 0.000 0.292 513 Y C 2.488 178.397 175.900 0.016 0.000 1.130 513 Y CA 1.595 59.708 58.100 0.021 0.000 1.179 513 Y CB -0.383 38.089 38.460 0.021 0.000 0.998 513 Y HN 0.688 nan 8.280 nan 0.000 0.532 514 E N 0.141 120.430 120.200 0.147 0.000 2.171 514 E HA -0.236 4.110 4.350 -0.006 0.000 0.197 514 E C 2.207 178.831 176.600 0.040 0.000 0.997 514 E CA 1.270 57.718 56.400 0.080 0.000 0.810 514 E CB -0.448 29.291 29.700 0.064 0.000 0.738 514 E HN 0.473 nan 8.360 nan 0.000 0.467 515 A N 0.744 123.577 122.820 0.022 0.000 1.898 515 A HA -0.082 4.234 4.320 -0.006 0.000 0.214 515 A C 2.054 179.619 177.584 -0.032 0.000 1.183 515 A CA 1.158 53.191 52.037 -0.006 0.000 0.622 515 A CB -0.207 18.790 19.000 -0.006 0.000 0.824 515 A HN 0.066 nan 8.150 nan 0.000 0.444 516 R N -0.543 119.916 120.500 -0.069 0.000 2.075 516 R HA -0.139 4.197 4.340 -0.006 0.000 0.232 516 R C 2.422 178.702 176.300 -0.033 0.000 1.126 516 R CA 1.242 57.283 56.100 -0.097 0.000 0.963 516 R CB -0.376 29.778 30.300 -0.244 0.000 0.858 516 R HN 0.683 nan 8.270 nan 0.000 0.435 517 Q N 0.832 120.639 119.800 0.013 0.000 2.389 517 Q HA -0.184 4.153 4.340 -0.006 0.000 0.213 517 Q C 1.179 177.184 176.000 0.010 0.000 0.989 517 Q CA 1.231 57.054 55.803 0.032 0.000 0.891 517 Q CB 0.134 28.905 28.738 0.055 0.000 0.923 517 Q HN 0.305 nan 8.270 nan 0.000 0.455 518 L N -1.063 120.157 121.223 -0.005 0.000 2.808 518 L HA 0.204 4.540 4.340 -0.006 0.000 0.246 518 L C 1.052 177.907 176.870 -0.026 0.000 1.153 518 L CA 1.168 55.999 54.840 -0.014 0.000 0.956 518 L CB 0.104 42.152 42.059 -0.017 0.000 1.270 518 L HN 0.476 nan 8.230 nan 0.000 0.528 519 G N 0.248 109.033 108.800 -0.025 0.000 2.232 519 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.226 519 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.226 519 G C 0.486 175.366 174.900 -0.034 0.000 0.996 519 G CA -0.105 44.979 45.100 -0.027 0.000 0.626 519 G HN 0.134 nan 8.290 nan 0.000 0.509 520 I N 1.798 122.342 120.570 -0.043 0.000 2.692 520 I HA 0.555 4.722 4.170 -0.006 0.000 0.284 520 I C 0.762 176.854 176.117 -0.042 0.000 1.159 520 I CA 0.827 62.103 61.300 -0.040 0.000 1.423 520 I CB 0.218 38.196 38.000 -0.037 0.000 1.380 520 I HN 0.601 nan 8.210 nan 0.000 0.580 521 K N 4.418 124.804 120.400 -0.022 0.000 2.469 521 K HA 0.507 4.824 4.320 -0.006 0.000 0.254 521 K C -0.373 176.218 176.600 -0.016 0.000 0.939 521 K CA -0.882 55.387 56.287 -0.030 0.000 0.812 521 K CB 0.837 33.327 32.500 -0.017 0.000 1.301 521 K HN 0.579 nan 8.250 nan 0.000 0.433 522 N N 0.596 119.278 118.700 -0.030 0.000 2.412 522 N HA 0.311 5.048 4.740 -0.006 0.000 0.254 522 N C 1.402 176.912 175.510 0.000 0.000 1.232 522 N CA 1.945 54.986 53.050 -0.014 0.000 0.880 522 N CB 0.965 39.433 38.487 -0.032 0.000 1.076 522 N HN 1.332 nan 8.380 nan 0.000 0.458 523 G N 1.061 109.873 108.800 0.021 0.000 2.253 523 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.251 523 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.251 523 G C 0.337 175.193 174.900 -0.073 0.000 0.998 523 G CA 0.255 45.356 45.100 0.001 0.000 0.621 523 G HN 0.610 nan 8.290 nan 0.000 0.524 524 M N 1.146 120.724 119.600 -0.038 0.000 2.252 524 M HA 0.511 4.987 4.480 -0.006 0.000 0.333 524 M C -0.084 176.266 176.300 0.083 0.000 1.111 524 M CA -0.215 55.060 55.300 -0.042 0.000 1.140 524 M CB 0.078 32.709 32.600 0.051 0.000 1.538 524 M HN 0.028 nan 8.290 nan 0.000 0.448 525 F N 4.473 124.518 119.950 0.157 0.000 2.504 525 F HA 0.078 4.601 4.527 -0.006 0.000 0.369 525 F C 0.707 176.629 175.800 0.203 0.000 1.082 525 F CA -0.164 57.944 58.000 0.179 0.000 1.216 525 F CB -0.285 38.803 39.000 0.147 0.000 1.108 525 F HN 0.602 nan 8.300 nan 0.000 0.554 526 F N 2.583 122.707 119.950 0.289 0.000 2.120 526 F HA -0.163 4.361 4.527 -0.006 0.000 0.300 526 F C 2.172 178.051 175.800 0.131 0.000 1.095 526 F CA 1.981 60.075 58.000 0.157 0.000 1.249 526 F CB -0.321 38.745 39.000 0.110 0.000 0.995 526 F HN 0.565 nan 8.300 nan 0.000 0.480 527 G N -1.173 107.716 108.800 0.148 0.000 2.476 527 G HA2 -0.410 3.547 3.960 -0.006 0.000 0.218 527 G HA3 -0.410 3.547 3.960 -0.006 0.000 0.218 527 G C 1.381 176.284 174.900 0.006 0.000 1.164 527 G CA 1.405 46.524 45.100 0.032 0.000 0.768 527 G HN 0.530 nan 8.290 nan 0.000 0.560 528 H N 1.064 120.152 119.070 0.030 0.000 2.389 528 H HA 0.234 4.786 4.556 -0.006 0.000 0.299 528 H C 2.594 177.891 175.328 -0.052 0.000 1.081 528 H CA 1.553 57.612 56.048 0.018 0.000 1.345 528 H CB -0.293 29.526 29.762 0.096 0.000 1.393 528 H HN 0.287 nan 8.280 nan 0.000 0.520 529 A N 0.053 122.766 122.820 -0.178 0.000 2.067 529 A HA -0.067 4.250 4.320 -0.006 0.000 0.219 529 A C 2.180 179.565 177.584 -0.332 0.000 1.158 529 A CA 1.436 53.317 52.037 -0.260 0.000 0.661 529 A CB -0.286 18.641 19.000 -0.122 0.000 0.801 529 A HN 0.325 nan 8.150 nan 0.000 0.452 530 K N -0.386 119.757 120.400 -0.429 0.000 2.296 530 K HA -0.006 4.310 4.320 -0.006 0.000 0.200 530 K C 2.087 178.547 176.600 -0.234 0.000 1.048 530 K CA 0.815 56.867 56.287 -0.393 0.000 0.966 530 K CB -0.024 32.172 32.500 -0.507 0.000 0.754 530 K HN 0.432 nan 8.250 nan 0.000 0.466 531 Q N -0.102 119.564 119.800 -0.223 0.000 2.083 531 Q HA -0.024 4.313 4.340 -0.006 0.000 0.198 531 Q C 2.011 177.906 176.000 -0.174 0.000 0.969 531 Q CA 1.097 56.802 55.803 -0.162 0.000 0.838 531 Q CB -0.010 28.654 28.738 -0.123 0.000 0.900 531 Q HN 0.334 nan 8.270 nan 0.000 0.436 532 L N -0.897 120.174 121.223 -0.254 0.000 2.109 532 L HA -0.014 4.323 4.340 -0.006 0.000 0.207 532 L C 1.218 178.008 176.870 -0.133 0.000 1.086 532 L CA 0.376 55.099 54.840 -0.194 0.000 0.760 532 L CB 0.185 42.102 42.059 -0.235 0.000 0.910 532 L HN 0.113 nan 8.230 nan 0.000 0.437 533 C N 0.591 119.803 119.300 -0.145 0.000 2.653 533 C HA 0.381 4.838 4.460 -0.006 0.000 0.291 533 C C -1.466 173.458 174.990 -0.109 0.000 1.064 533 C CA -1.493 57.463 59.018 -0.104 0.000 1.469 533 C CB 0.398 28.086 27.740 -0.086 0.000 1.861 533 C HN 0.056 nan 8.230 nan 0.000 0.434 534 P HA -0.047 nan 4.420 nan 0.000 0.220 534 P C 0.978 178.249 177.300 -0.048 0.000 1.148 534 P CA 1.332 64.387 63.100 -0.074 0.000 0.803 534 P CB 0.109 31.779 31.700 -0.051 0.000 0.782 535 N N -0.957 117.724 118.700 -0.032 0.000 2.398 535 N HA 0.024 4.761 4.740 -0.006 0.000 0.188 535 N C 0.536 176.052 175.510 0.009 0.000 1.122 535 N CA 0.022 53.068 53.050 -0.008 0.000 0.866 535 N CB -0.411 38.074 38.487 -0.004 0.000 0.970 535 N HN 0.216 nan 8.380 nan 0.000 0.462 536 L N 2.009 123.229 121.223 -0.005 0.000 2.628 536 L HA -0.084 4.253 4.340 -0.006 0.000 0.274 536 L C 0.184 177.125 176.870 0.118 0.000 1.209 536 L CA 0.563 55.425 54.840 0.037 0.000 0.930 536 L CB 0.334 42.383 42.059 -0.017 0.000 1.183 536 L HN 0.047 nan 8.230 nan 0.000 0.492 537 Q N 3.817 123.684 119.800 0.111 0.000 2.243 537 Q HA 0.489 4.826 4.340 -0.006 0.000 0.252 537 Q C -0.407 175.665 176.000 0.121 0.000 0.909 537 Q CA -0.473 55.394 55.803 0.106 0.000 0.922 537 Q CB 2.022 30.791 28.738 0.052 0.000 1.215 537 Q HN 0.722 nan 8.270 nan 0.000 0.427 538 A N 2.251 125.115 122.820 0.073 0.000 2.305 538 A HA 0.643 4.960 4.320 -0.006 0.000 0.322 538 A C -0.639 176.880 177.584 -0.109 0.000 1.187 538 A CA -0.528 51.461 52.037 -0.079 0.000 0.825 538 A CB 1.110 19.929 19.000 -0.302 0.000 1.164 538 A HN 0.468 nan 8.150 nan 0.000 0.498 539 V N 4.661 124.486 119.914 -0.148 0.000 2.656 539 V HA 0.501 4.617 4.120 -0.006 0.000 0.307 539 V C -2.183 173.776 176.094 -0.225 0.000 1.051 539 V CA -1.527 60.688 62.300 -0.142 0.000 0.893 539 V CB 2.245 34.013 31.823 -0.093 0.000 0.999 539 V HN 0.896 nan 8.190 nan 0.000 0.426 540 P HA 0.215 nan 4.420 nan 0.000 0.274 540 P C -0.983 176.145 177.300 -0.287 0.000 1.246 540 P CA -0.329 62.632 63.100 -0.231 0.000 0.795 540 P CB 0.534 32.159 31.700 -0.126 0.000 1.006 541 Y N -0.095 120.057 120.300 -0.248 0.000 2.610 541 Y HA 0.092 4.639 4.550 -0.006 0.000 0.332 541 Y C 1.347 176.836 175.900 -0.684 0.000 1.201 541 Y CA 0.733 58.529 58.100 -0.508 0.000 1.465 541 Y CB 0.103 38.007 38.460 -0.928 0.000 1.283 541 Y HN 0.274 nan 8.280 nan 0.000 0.563 542 D N 3.552 123.450 120.400 -0.837 0.000 2.412 542 D HA 0.163 4.799 4.640 -0.006 0.000 0.276 542 D C 0.029 175.570 176.300 -1.265 0.000 1.196 542 D CA -0.290 53.189 54.000 -0.868 0.000 0.905 542 D CB -0.238 40.165 40.800 -0.663 0.000 1.081 542 D HN 0.468 nan 8.370 nan 0.000 0.502 543 F N 0.392 120.012 119.950 -0.550 0.000 2.171 543 F HA -0.147 4.377 4.527 -0.006 0.000 0.300 543 F C 2.400 178.157 175.800 -0.071 0.000 1.090 543 F CA 0.878 58.724 58.000 -0.257 0.000 1.293 543 F CB -0.045 38.722 39.000 -0.388 0.000 1.013 543 F HN 0.515 nan 8.300 nan 0.000 0.486 544 H N 0.118 119.159 119.070 -0.048 0.000 2.423 544 H HA -0.073 4.479 4.556 -0.006 0.000 0.297 544 H C 2.187 177.413 175.328 -0.170 0.000 1.075 544 H CA 1.032 57.051 56.048 -0.047 0.000 1.342 544 H CB 0.154 29.887 29.762 -0.048 0.000 1.395 544 H HN 0.280 nan 8.280 nan 0.000 0.530 545 A N 0.619 123.230 122.820 -0.348 0.000 1.898 545 A HA -0.164 4.153 4.320 -0.006 0.000 0.216 545 A C 1.998 179.380 177.584 -0.338 0.000 1.181 545 A CA 1.074 52.879 52.037 -0.387 0.000 0.620 545 A CB -0.888 17.875 19.000 -0.395 0.000 0.819 545 A HN 0.423 nan 8.150 nan 0.000 0.442 546 Y N 0.275 120.384 120.300 -0.319 0.000 2.181 546 Y HA -0.183 4.363 4.550 -0.006 0.000 0.288 546 Y C 2.315 177.948 175.900 -0.445 0.000 1.146 546 Y CA 1.241 59.106 58.100 -0.392 0.000 1.164 546 Y CB -0.823 37.457 38.460 -0.300 0.000 0.982 546 Y HN 0.363 nan 8.280 nan 0.000 0.515 547 K N 0.647 120.669 120.400 -0.630 0.000 2.026 547 K HA -0.227 4.089 4.320 -0.006 0.000 0.208 547 K C 1.893 178.226 176.600 -0.445 0.000 1.048 547 K CA 1.863 57.632 56.287 -0.863 0.000 0.929 547 K CB -0.152 31.920 32.500 -0.712 0.000 0.713 547 K HN 0.371 nan 8.250 nan 0.000 0.439 548 E N -0.062 119.914 120.200 -0.374 0.000 2.058 548 E HA -0.194 4.153 4.350 -0.006 0.000 0.194 548 E C 1.955 178.469 176.600 -0.143 0.000 0.997 548 E CA 1.718 57.956 56.400 -0.271 0.000 0.801 548 E CB 0.021 29.539 29.700 -0.304 0.000 0.746 548 E HN 0.123 nan 8.360 nan 0.000 0.450 549 V N 1.170 121.046 119.914 -0.062 0.000 2.343 549 V HA -0.270 3.846 4.120 -0.006 0.000 0.247 549 V C 2.308 178.480 176.094 0.129 0.000 1.051 549 V CA 1.718 64.069 62.300 0.085 0.000 1.036 549 V CB -0.813 31.130 31.823 0.200 0.000 0.654 549 V HN 0.334 nan 8.190 nan 0.000 0.451 550 A N -0.574 122.322 122.820 0.127 0.000 1.892 550 A HA -0.339 3.978 4.320 -0.006 0.000 0.218 550 A C 2.202 179.772 177.584 -0.023 0.000 1.188 550 A CA 2.267 54.319 52.037 0.025 0.000 0.631 550 A CB -0.563 18.365 19.000 -0.120 0.000 0.822 550 A HN 0.627 nan 8.150 nan 0.000 0.447 551 Q N -1.137 118.578 119.800 -0.142 0.000 2.096 551 Q HA -0.141 4.195 4.340 -0.006 0.000 0.204 551 Q C 2.232 178.167 176.000 -0.109 0.000 0.982 551 Q CA 2.022 57.708 55.803 -0.197 0.000 0.850 551 Q CB -0.412 28.190 28.738 -0.227 0.000 0.901 551 Q HN 0.698 nan 8.270 nan 0.000 0.422 552 T N 1.406 115.929 114.554 -0.051 0.000 2.746 552 T HA -0.147 4.199 4.350 -0.006 0.000 0.267 552 T C 1.737 176.452 174.700 0.025 0.000 1.039 552 T CA 1.070 63.161 62.100 -0.014 0.000 1.142 552 T CB -0.259 68.608 68.868 -0.002 0.000 0.866 552 T HN 0.157 nan 8.240 nan 0.000 0.444 553 L N 0.109 121.360 121.223 0.047 0.000 1.994 553 L HA -0.064 4.272 4.340 -0.006 0.000 0.208 553 L C 2.112 178.997 176.870 0.023 0.000 1.071 553 L CA 1.811 56.667 54.840 0.027 0.000 0.745 553 L CB -0.826 41.236 42.059 0.004 0.000 0.892 553 L HN 0.215 nan 8.230 nan 0.000 0.431 554 Y N 0.488 120.769 120.300 -0.031 0.000 2.242 554 Y HA -0.135 4.412 4.550 -0.006 0.000 0.291 554 Y C 2.845 178.825 175.900 0.134 0.000 1.137 554 Y CA 1.941 60.071 58.100 0.050 0.000 1.181 554 Y CB -1.003 37.446 38.460 -0.019 0.000 0.989 554 Y HN 0.413 nan 8.280 nan 0.000 0.527 555 E N -0.253 120.031 120.200 0.140 0.000 2.110 555 E HA -0.182 4.165 4.350 -0.006 0.000 0.193 555 E C 2.069 178.766 176.600 0.160 0.000 0.988 555 E CA 1.964 58.459 56.400 0.159 0.000 0.804 555 E CB -1.413 28.309 29.700 0.038 0.000 0.745 555 E HN 0.496 nan 8.360 nan 0.000 0.458 556 T N 0.800 115.423 114.554 0.114 0.000 2.737 556 T HA 0.006 4.353 4.350 -0.006 0.000 0.265 556 T C 2.182 177.006 174.700 0.206 0.000 1.038 556 T CA 1.214 63.383 62.100 0.115 0.000 1.144 556 T CB -0.252 68.674 68.868 0.096 0.000 0.866 556 T HN 0.345 nan 8.240 nan 0.000 0.434 557 L N 0.952 122.293 121.223 0.195 0.000 2.083 557 L HA -0.023 4.314 4.340 -0.006 0.000 0.209 557 L C 2.999 180.057 176.870 0.313 0.000 1.083 557 L CA 1.080 56.071 54.840 0.252 0.000 0.752 557 L CB -0.679 41.409 42.059 0.048 0.000 0.899 557 L HN 0.233 nan 8.230 nan 0.000 0.433 558 A N -0.111 122.898 122.820 0.315 0.000 2.125 558 A HA -0.169 4.147 4.320 -0.006 0.000 0.219 558 A C 2.405 180.209 177.584 0.367 0.000 1.156 558 A CA 1.614 53.886 52.037 0.392 0.000 0.671 558 A CB -0.525 18.764 19.000 0.481 0.000 0.794 558 A HN 0.522 nan 8.150 nan 0.000 0.459 559 S N -2.127 113.695 115.700 0.205 0.000 2.562 559 S HA 0.050 4.516 4.470 -0.006 0.000 0.221 559 S C 1.360 175.907 174.600 -0.088 0.000 0.975 559 S CA 0.543 58.772 58.200 0.049 0.000 0.918 559 S CB -0.568 62.544 63.200 -0.147 0.000 0.772 559 S HN 0.597 nan 8.310 nan 0.000 0.531 560 Y N 1.165 121.561 120.300 0.160 0.000 2.522 560 Y HA 0.421 4.968 4.550 -0.006 0.000 0.277 560 Y C 1.285 176.941 175.900 -0.408 0.000 1.104 560 Y CA 0.333 58.438 58.100 0.009 0.000 1.260 560 Y CB 0.518 39.054 38.460 0.127 0.000 1.151 560 Y HN 0.385 nan 8.280 nan 0.000 0.539 561 T N -2.051 112.384 114.554 -0.198 0.000 2.831 561 T HA 0.207 4.554 4.350 -0.006 0.000 0.333 561 T C -0.833 173.874 174.700 0.013 0.000 1.684 561 T CA -0.599 61.220 62.100 -0.468 0.000 1.049 561 T CB 0.560 69.277 68.868 -0.252 0.000 1.518 561 T HN 0.082 nan 8.240 nan 0.000 0.491 562 H N 1.770 120.857 119.070 0.028 0.000 2.539 562 H HA 0.335 4.888 4.556 -0.006 0.000 0.269 562 H C 0.986 176.339 175.328 0.043 0.000 0.980 562 H CA -0.021 56.090 56.048 0.105 0.000 1.152 562 H CB 0.173 30.024 29.762 0.148 0.000 1.407 562 H HN 0.319 nan 8.280 nan 0.000 0.564 563 N N 1.475 120.237 118.700 0.104 0.000 3.178 563 N HA 0.098 4.834 4.740 -0.006 0.000 0.300 563 N C -0.777 174.766 175.510 0.055 0.000 1.242 563 N CA 0.117 53.199 53.050 0.054 0.000 1.192 563 N CB -0.609 37.873 38.487 -0.008 0.000 1.463 563 N HN 0.231 nan 8.380 nan 0.000 0.539 564 I N 0.132 120.755 120.570 0.088 0.000 2.608 564 I HA 0.293 4.459 4.170 -0.006 0.000 0.295 564 I C 0.044 176.227 176.117 0.111 0.000 1.049 564 I CA -0.859 60.498 61.300 0.095 0.000 1.063 564 I CB 2.508 40.590 38.000 0.136 0.000 1.248 564 I HN 0.097 nan 8.210 nan 0.000 0.424 565 E N 4.240 124.506 120.200 0.110 0.000 2.165 565 E HA 0.647 4.994 4.350 -0.006 0.000 0.266 565 E C -0.852 175.866 176.600 0.198 0.000 0.889 565 E CA -0.837 55.644 56.400 0.135 0.000 0.756 565 E CB 1.648 31.410 29.700 0.104 0.000 1.131 565 E HN 0.717 nan 8.360 nan 0.000 0.411 566 A N 3.885 126.867 122.820 0.268 0.000 2.451 566 A HA 0.211 4.528 4.320 -0.006 0.000 0.266 566 A C 0.517 178.244 177.584 0.238 0.000 1.119 566 A CA -0.275 51.985 52.037 0.371 0.000 0.786 566 A CB 0.658 19.814 19.000 0.260 0.000 1.061 566 A HN 0.576 nan 8.150 nan 0.000 0.503 567 V N 1.969 122.032 119.914 0.248 0.000 3.048 567 V HA 0.213 4.329 4.120 -0.006 0.000 0.241 567 V C 1.074 177.263 176.094 0.159 0.000 1.129 567 V CA 1.544 63.949 62.300 0.174 0.000 1.128 567 V CB 0.278 32.202 31.823 0.167 0.000 0.849 567 V HN 0.901 nan 8.190 nan 0.000 0.475 568 S N -2.012 113.800 115.700 0.186 0.000 2.683 568 S HA 0.132 4.598 4.470 -0.006 0.000 0.269 568 S C 0.736 175.439 174.600 0.172 0.000 1.165 568 S CA 0.053 58.343 58.200 0.150 0.000 0.840 568 S CB 0.946 64.210 63.200 0.108 0.000 1.169 568 S HN 0.371 nan 8.310 nan 0.000 0.490 569 C N 0.808 120.200 119.300 0.153 0.000 2.432 569 C HA 0.215 4.671 4.460 -0.006 0.000 0.282 569 C C 1.311 176.238 174.990 -0.105 0.000 1.388 569 C CA 1.230 60.320 59.018 0.121 0.000 1.777 569 C CB -1.318 26.628 27.740 0.342 0.000 1.882 569 C HN 0.828 nan 8.230 nan 0.000 0.520 570 D N 0.197 120.436 120.400 -0.268 0.000 2.535 570 D HA 0.139 4.776 4.640 -0.006 0.000 0.229 570 D C 0.059 176.203 176.300 -0.259 0.000 1.238 570 D CA 0.127 53.791 54.000 -0.560 0.000 0.824 570 D CB -0.260 39.891 40.800 -1.082 0.000 1.045 570 D HN 0.781 nan 8.370 nan 0.000 0.500 571 E N 0.221 120.360 120.200 -0.103 0.000 2.304 571 E HA 0.588 4.935 4.350 -0.006 0.000 0.277 571 E C -1.986 174.577 176.600 -0.062 0.000 0.898 571 E CA -0.795 55.533 56.400 -0.120 0.000 0.764 571 E CB 2.095 31.782 29.700 -0.021 0.000 1.216 571 E HN 0.143 nan 8.360 nan 0.000 0.419 572 A N 4.114 126.825 122.820 -0.182 0.000 2.594 572 A HA 0.639 4.956 4.320 -0.006 0.000 0.295 572 A C -1.767 175.781 177.584 -0.060 0.000 1.071 572 A CA -0.697 51.271 52.037 -0.115 0.000 0.685 572 A CB 1.167 19.955 19.000 -0.354 0.000 1.285 572 A HN 0.549 nan 8.150 nan 0.000 0.405 573 L N 1.371 122.617 121.223 0.039 0.000 2.307 573 L HA 0.735 5.071 4.340 -0.006 0.000 0.284 573 L C -0.398 176.489 176.870 0.027 0.000 1.023 573 L CA -0.910 53.970 54.840 0.066 0.000 0.810 573 L CB 1.763 43.882 42.059 0.101 0.000 1.231 573 L HN 0.595 nan 8.230 nan 0.000 0.423 574 V N 2.424 122.347 119.914 0.015 0.000 2.577 574 V HA 0.372 4.488 4.120 -0.006 0.000 0.303 574 V C -0.970 175.116 176.094 -0.013 0.000 1.042 574 V CA -0.574 61.730 62.300 0.007 0.000 0.872 574 V CB 1.961 33.790 31.823 0.011 0.000 0.998 574 V HN 0.731 nan 8.190 nan 0.000 0.423 575 D N 5.582 125.968 120.400 -0.024 0.000 2.338 575 D HA 0.200 4.836 4.640 -0.006 0.000 0.255 575 D C 0.857 177.091 176.300 -0.110 0.000 1.237 575 D CA 0.041 54.009 54.000 -0.054 0.000 0.883 575 D CB 1.034 41.811 40.800 -0.039 0.000 1.087 575 D HN 0.748 nan 8.370 nan 0.000 0.485 576 I N 0.719 121.194 120.570 -0.158 0.000 3.914 576 I HA 0.143 4.309 4.170 -0.006 0.000 0.333 576 I C 0.946 176.889 176.117 -0.290 0.000 1.449 576 I CA -0.510 60.615 61.300 -0.291 0.000 1.135 576 I CB 0.316 38.051 38.000 -0.442 0.000 1.073 576 I HN 0.021 nan 8.210 nan 0.000 0.401 577 T N 0.788 115.228 114.554 -0.189 0.000 2.737 577 T HA -0.102 4.245 4.350 -0.006 0.000 0.265 577 T C 2.169 176.775 174.700 -0.158 0.000 1.038 577 T CA 2.063 64.070 62.100 -0.155 0.000 1.144 577 T CB -0.299 68.507 68.868 -0.102 0.000 0.866 577 T HN 0.684 nan 8.240 nan 0.000 0.434 578 E N 0.904 121.014 120.200 -0.151 0.000 2.208 578 E HA 0.073 4.419 4.350 -0.006 0.000 0.193 578 E C 1.938 178.434 176.600 -0.174 0.000 0.988 578 E CA 0.964 57.281 56.400 -0.138 0.000 0.828 578 E CB -0.751 28.879 29.700 -0.117 0.000 0.763 578 E HN 0.685 nan 8.360 nan 0.000 0.478 579 I N -0.684 119.738 120.570 -0.247 0.000 2.286 579 I HA -0.081 4.086 4.170 -0.006 0.000 0.245 579 I C 2.412 178.354 176.117 -0.291 0.000 1.104 579 I CA 0.810 61.938 61.300 -0.286 0.000 1.397 579 I CB 0.084 37.860 38.000 -0.374 0.000 1.072 579 I HN 0.279 nan 8.210 nan 0.000 0.417 580 L N 0.904 121.917 121.223 -0.350 0.000 2.131 580 L HA -0.157 4.179 4.340 -0.006 0.000 0.210 580 L C 2.673 179.449 176.870 -0.157 0.000 1.092 580 L CA 1.191 55.869 54.840 -0.269 0.000 0.759 580 L CB -0.815 41.082 42.059 -0.270 0.000 0.903 580 L HN 0.353 nan 8.230 nan 0.000 0.435 581 A N -0.587 122.149 122.820 -0.139 0.000 2.119 581 A HA -0.125 4.191 4.320 -0.006 0.000 0.217 581 A C 2.071 179.612 177.584 -0.071 0.000 1.153 581 A CA 1.142 53.124 52.037 -0.092 0.000 0.692 581 A CB -0.138 18.812 19.000 -0.083 0.000 0.799 581 A HN 0.449 nan 8.150 nan 0.000 0.458 582 E N -1.111 119.042 120.200 -0.078 0.000 2.110 582 E HA -0.037 4.309 4.350 -0.006 0.000 0.193 582 E C 1.830 178.408 176.600 -0.036 0.000 0.950 582 E CA 1.057 57.427 56.400 -0.050 0.000 0.840 582 E CB -0.025 29.647 29.700 -0.047 0.000 0.809 582 E HN 0.531 nan 8.360 nan 0.000 0.465 583 T N 0.729 115.256 114.554 -0.044 0.000 2.977 583 T HA -0.090 4.256 4.350 -0.006 0.000 0.271 583 T C 1.127 175.820 174.700 -0.012 0.000 1.105 583 T CA 1.174 63.267 62.100 -0.012 0.000 1.116 583 T CB -0.655 68.216 68.868 0.004 0.000 0.878 583 T HN 0.308 nan 8.240 nan 0.000 0.509 584 K N 0.506 120.887 120.400 -0.032 0.000 3.689 584 K HA -0.118 4.198 4.320 -0.006 0.000 0.276 584 K C -0.089 176.501 176.600 -0.017 0.000 0.932 584 K CA 1.009 57.279 56.287 -0.027 0.000 0.758 584 K CB -2.718 29.771 32.500 -0.017 0.000 1.500 584 K HN 0.631 nan 8.250 nan 0.000 0.448 585 L N 0.391 121.599 121.223 -0.025 0.000 2.354 585 L HA 0.693 5.030 4.340 -0.006 0.000 0.264 585 L C 1.179 178.033 176.870 -0.028 0.000 1.008 585 L CA -0.668 54.169 54.840 -0.004 0.000 0.819 585 L CB 2.473 44.558 42.059 0.044 0.000 1.339 585 L HN 0.588 nan 8.230 nan 0.000 0.420 586 T N -2.137 112.407 114.554 -0.018 0.000 2.899 586 T HA 0.247 4.594 4.350 -0.006 0.000 0.295 586 T C -1.950 172.717 174.700 -0.055 0.000 1.033 586 T CA -1.522 60.554 62.100 -0.041 0.000 1.084 586 T CB 1.350 70.203 68.868 -0.025 0.000 0.979 586 T HN 0.314 nan 8.240 nan 0.000 0.532 587 P HA -0.156 nan 4.420 nan 0.000 0.216 587 P C 1.198 178.437 177.300 -0.101 0.000 1.157 587 P CA 1.389 64.372 63.100 -0.194 0.000 0.880 587 P CB -0.007 31.377 31.700 -0.527 0.000 0.791 588 D N -0.453 119.883 120.400 -0.106 0.000 2.178 588 D HA -0.159 4.478 4.640 -0.006 0.000 0.201 588 D C 1.755 178.035 176.300 -0.034 0.000 0.980 588 D CA 1.023 54.988 54.000 -0.058 0.000 0.842 588 D CB -0.256 40.526 40.800 -0.030 0.000 0.948 588 D HN 0.407 nan 8.370 nan 0.000 0.472 589 E N 0.155 120.348 120.200 -0.012 0.000 2.072 589 E HA -0.115 4.232 4.350 -0.006 0.000 0.190 589 E C 1.910 178.511 176.600 0.001 0.000 0.982 589 E CA 0.325 56.723 56.400 -0.004 0.000 0.803 589 E CB -0.168 29.538 29.700 0.011 0.000 0.755 589 E HN 0.207 nan 8.360 nan 0.000 0.453 590 F N 1.738 121.616 119.950 -0.119 0.000 2.146 590 F HA -0.131 4.392 4.527 -0.006 0.000 0.298 590 F C 2.219 177.910 175.800 -0.182 0.000 1.096 590 F CA 1.411 59.319 58.000 -0.155 0.000 1.275 590 F CB -0.226 38.668 39.000 -0.176 0.000 1.008 590 F HN -0.067 nan 8.300 nan 0.000 0.480 591 A N 0.116 122.849 122.820 -0.144 0.000 1.930 591 A HA -0.223 4.094 4.320 -0.006 0.000 0.217 591 A C 2.006 179.446 177.584 -0.240 0.000 1.175 591 A CA 1.813 53.717 52.037 -0.221 0.000 0.627 591 A CB -1.189 17.758 19.000 -0.089 0.000 0.815 591 A HN 0.540 nan 8.150 nan 0.000 0.443 592 N N 0.384 118.985 118.700 -0.165 0.000 2.104 592 N HA -0.108 4.629 4.740 -0.006 0.000 0.190 592 N C 1.709 177.116 175.510 -0.172 0.000 1.024 592 N CA 1.992 54.963 53.050 -0.132 0.000 0.853 592 N CB -0.362 38.076 38.487 -0.082 0.000 1.008 592 N HN 0.356 nan 8.380 nan 0.000 0.424 593 A N 0.002 122.681 122.820 -0.235 0.000 1.902 593 A HA -0.080 4.236 4.320 -0.006 0.000 0.217 593 A C 2.429 179.840 177.584 -0.289 0.000 1.181 593 A CA 1.763 53.659 52.037 -0.234 0.000 0.623 593 A CB -1.137 17.719 19.000 -0.241 0.000 0.818 593 A HN 0.272 nan 8.150 nan 0.000 0.443 594 V N -0.362 119.244 119.914 -0.512 0.000 2.548 594 V HA -0.157 3.960 4.120 -0.006 0.000 0.249 594 V C 2.340 178.295 176.094 -0.231 0.000 1.055 594 V CA 2.218 64.241 62.300 -0.462 0.000 1.065 594 V CB -0.679 30.693 31.823 -0.752 0.000 0.681 594 V HN 0.588 nan 8.190 nan 0.000 0.462 595 R N -0.934 119.443 120.500 -0.205 0.000 2.096 595 R HA -0.052 4.284 4.340 -0.006 0.000 0.235 595 R C 2.407 178.658 176.300 -0.081 0.000 1.127 595 R CA 2.213 58.239 56.100 -0.123 0.000 0.968 595 R CB -0.322 29.913 30.300 -0.108 0.000 0.861 595 R HN 0.475 nan 8.270 nan 0.000 0.440 596 M N -0.418 119.133 119.600 -0.082 0.000 2.099 596 M HA -0.158 4.318 4.480 -0.006 0.000 0.262 596 M C 2.097 178.381 176.300 -0.027 0.000 1.067 596 M CA 1.482 56.753 55.300 -0.048 0.000 1.124 596 M CB -0.057 32.516 32.600 -0.045 0.000 1.353 596 M HN -0.007 nan 8.290 nan 0.000 0.410 597 E N 0.984 121.172 120.200 -0.020 0.000 2.106 597 E HA -0.123 4.223 4.350 -0.006 0.000 0.192 597 E C 1.593 178.201 176.600 0.013 0.000 0.984 597 E CA 1.272 57.681 56.400 0.015 0.000 0.806 597 E CB -0.303 29.441 29.700 0.072 0.000 0.750 597 E HN 0.478 nan 8.360 nan 0.000 0.458 598 I N 0.397 120.965 120.570 -0.003 0.000 2.163 598 I HA -0.298 3.869 4.170 -0.006 0.000 0.243 598 I C 2.577 178.698 176.117 0.006 0.000 1.085 598 I CA 1.391 62.691 61.300 0.000 0.000 1.347 598 I CB -0.260 37.726 38.000 -0.023 0.000 1.044 598 I HN 0.111 nan 8.210 nan 0.000 0.408 599 K N 0.418 120.817 120.400 -0.003 0.000 2.097 599 K HA -0.184 4.133 4.320 -0.006 0.000 0.205 599 K C 1.584 178.186 176.600 0.004 0.000 1.050 599 K CA 1.381 57.669 56.287 0.002 0.000 0.938 599 K CB 0.003 32.498 32.500 -0.007 0.000 0.718 599 K HN 0.273 nan 8.250 nan 0.000 0.442 600 D N 0.103 120.503 120.400 0.001 0.000 2.312 600 D HA -0.117 4.520 4.640 -0.006 0.000 0.211 600 D C 1.572 177.874 176.300 0.004 0.000 0.964 600 D CA 1.019 55.020 54.000 0.001 0.000 0.877 600 D CB 0.371 41.170 40.800 -0.000 0.000 0.924 600 D HN 0.280 nan 8.370 nan 0.000 0.515 601 Q N -0.614 119.191 119.800 0.008 0.000 2.378 601 Q HA 0.008 4.345 4.340 -0.006 0.000 0.216 601 Q C 1.408 177.415 176.000 0.011 0.000 0.892 601 Q CA 0.606 56.414 55.803 0.009 0.000 0.931 601 Q CB 0.656 29.402 28.738 0.013 0.000 1.086 601 Q HN 0.230 nan 8.270 nan 0.000 0.528 602 T N -5.566 108.999 114.554 0.018 0.000 3.016 602 T HA 0.274 4.621 4.350 -0.006 0.000 0.271 602 T C 0.965 175.679 174.700 0.024 0.000 0.968 602 T CA 0.542 62.658 62.100 0.028 0.000 0.891 602 T CB 0.516 69.419 68.868 0.059 0.000 1.149 602 T HN 0.166 nan 8.240 nan 0.000 0.524 603 K N -0.714 119.697 120.400 0.018 0.000 3.274 603 K HA -0.176 4.140 4.320 -0.006 0.000 0.305 603 K C 0.329 176.945 176.600 0.027 0.000 1.225 603 K CA 1.167 57.463 56.287 0.015 0.000 0.904 603 K CB -3.009 29.495 32.500 0.006 0.000 1.227 603 K HN 0.783 nan 8.250 nan 0.000 0.453 604 C N -0.197 119.129 119.300 0.045 0.000 2.456 604 C HA 0.914 5.371 4.460 -0.006 0.000 0.325 604 C C 1.110 176.134 174.990 0.057 0.000 1.217 604 C CA -0.665 58.394 59.018 0.068 0.000 1.687 604 C CB 1.565 29.378 27.740 0.123 0.000 2.270 604 C HN 1.088 nan 8.230 nan 0.000 0.499 605 A N 1.815 124.666 122.820 0.051 0.000 2.310 605 A HA 0.810 5.126 4.320 -0.006 0.000 0.299 605 A C -0.086 177.513 177.584 0.026 0.000 1.147 605 A CA -0.179 51.871 52.037 0.021 0.000 0.818 605 A CB 0.461 19.459 19.000 -0.003 0.000 1.096 605 A HN 1.332 nan 8.150 nan 0.000 0.495 606 A N 1.646 124.462 122.820 -0.007 0.000 2.365 606 A HA 0.734 5.051 4.320 -0.006 0.000 0.318 606 A C 0.144 177.702 177.584 -0.043 0.000 1.091 606 A CA -0.422 51.600 52.037 -0.025 0.000 0.763 606 A CB 1.097 20.066 19.000 -0.053 0.000 1.248 606 A HN 0.831 nan 8.150 nan 0.000 0.442 607 S N -0.236 115.441 115.700 -0.038 0.000 2.654 607 S HA 0.672 5.139 4.470 -0.006 0.000 0.283 607 S C -0.493 174.084 174.600 -0.038 0.000 1.180 607 S CA -0.428 57.755 58.200 -0.030 0.000 1.021 607 S CB 1.415 64.612 63.200 -0.005 0.000 1.018 607 S HN 0.676 nan 8.310 nan 0.000 0.532 608 V N 1.465 121.371 119.914 -0.013 0.000 2.577 608 V HA 0.679 4.796 4.120 -0.006 0.000 0.303 608 V C 0.399 176.528 176.094 0.058 0.000 1.042 608 V CA -0.678 61.616 62.300 -0.010 0.000 0.872 608 V CB 1.736 33.529 31.823 -0.049 0.000 0.998 608 V HN 0.953 nan 8.190 nan 0.000 0.423 609 G N 4.130 112.993 108.800 0.104 0.000 2.400 609 G HA2 0.823 4.780 3.960 -0.006 0.000 0.333 609 G HA3 0.823 4.780 3.960 -0.006 0.000 0.333 609 G C -1.072 173.874 174.900 0.076 0.000 1.143 609 G CA -0.536 44.637 45.100 0.122 0.000 0.914 609 G HN 0.592 nan 8.290 nan 0.000 0.480 610 I N 0.817 121.418 120.570 0.052 0.000 2.569 610 I HA 0.682 4.848 4.170 -0.006 0.000 0.290 610 I C 0.376 176.536 176.117 0.072 0.000 1.088 610 I CA -0.594 60.715 61.300 0.016 0.000 1.047 610 I CB 2.532 40.470 38.000 -0.103 0.000 1.237 610 I HN 0.755 nan 8.210 nan 0.000 0.421 611 G N 1.795 110.615 108.800 0.035 0.000 2.645 611 G HA2 0.366 4.322 3.960 -0.006 0.000 0.292 611 G HA3 0.366 4.322 3.960 -0.006 0.000 0.292 611 G C 0.076 174.979 174.900 0.005 0.000 1.415 611 G CA 0.019 45.132 45.100 0.021 0.000 0.785 611 G HN 0.555 nan 8.290 nan 0.000 0.483 612 S N -1.328 114.368 115.700 -0.008 0.000 2.558 612 S HA 0.149 4.616 4.470 -0.006 0.000 0.217 612 S C 0.712 175.301 174.600 -0.018 0.000 0.975 612 S CA 0.862 59.055 58.200 -0.010 0.000 0.912 612 S CB -0.457 62.736 63.200 -0.010 0.000 0.776 612 S HN 1.008 nan 8.310 nan 0.000 0.526 613 N N -0.633 118.051 118.700 -0.027 0.000 2.972 613 N HA 0.460 5.196 4.740 -0.006 0.000 0.262 613 N C 0.277 175.761 175.510 -0.044 0.000 1.478 613 N CA -0.921 52.112 53.050 -0.027 0.000 0.841 613 N CB -0.012 38.463 38.487 -0.021 0.000 1.512 613 N HN -0.058 nan 8.380 nan 0.000 0.548 614 I N -0.465 120.079 120.570 -0.043 0.000 2.252 614 I HA -0.148 4.019 4.170 -0.006 0.000 0.245 614 I C 1.939 177.977 176.117 -0.131 0.000 1.102 614 I CA 0.922 62.189 61.300 -0.055 0.000 1.385 614 I CB -0.276 37.712 38.000 -0.020 0.000 1.064 614 I HN 0.513 nan 8.210 nan 0.000 0.414 615 L N 0.928 122.029 121.223 -0.204 0.000 2.017 615 L HA -0.192 4.145 4.340 -0.006 0.000 0.208 615 L C 2.300 179.042 176.870 -0.214 0.000 1.073 615 L CA 1.889 56.526 54.840 -0.338 0.000 0.745 615 L CB -0.556 41.137 42.059 -0.610 0.000 0.894 615 L HN 0.123 nan 8.230 nan 0.000 0.432 616 L N -0.589 120.545 121.223 -0.148 0.000 2.083 616 L HA -0.192 4.145 4.340 -0.006 0.000 0.209 616 L C 2.671 179.488 176.870 -0.089 0.000 1.083 616 L CA 1.191 55.969 54.840 -0.102 0.000 0.752 616 L CB -0.942 41.066 42.059 -0.086 0.000 0.899 616 L HN 0.434 nan 8.230 nan 0.000 0.433 617 A N 0.096 122.873 122.820 -0.072 0.000 1.898 617 A HA -0.202 4.115 4.320 -0.006 0.000 0.216 617 A C 2.361 179.913 177.584 -0.054 0.000 1.181 617 A CA 1.393 53.414 52.037 -0.026 0.000 0.620 617 A CB -0.441 18.565 19.000 0.010 0.000 0.819 617 A HN 0.284 nan 8.150 nan 0.000 0.442 618 R N -0.844 119.533 120.500 -0.205 0.000 2.091 618 R HA -0.103 4.233 4.340 -0.006 0.000 0.238 618 R C 2.268 178.468 176.300 -0.168 0.000 1.136 618 R CA 1.985 57.828 56.100 -0.429 0.000 0.959 618 R CB -0.386 29.638 30.300 -0.459 0.000 0.856 618 R HN 0.587 nan 8.270 nan 0.000 0.437 619 M N -0.497 119.065 119.600 -0.062 0.000 2.254 619 M HA -0.010 4.466 4.480 -0.006 0.000 0.265 619 M C 2.432 178.826 176.300 0.155 0.000 1.066 619 M CA 1.326 56.682 55.300 0.093 0.000 1.123 619 M CB -0.205 32.534 32.600 0.233 0.000 1.388 619 M HN 0.192 nan 8.290 nan 0.000 0.425 620 A N 0.474 123.314 122.820 0.034 0.000 2.019 620 A HA -0.125 4.191 4.320 -0.006 0.000 0.219 620 A C 2.194 179.860 177.584 0.137 0.000 1.164 620 A CA 2.065 54.146 52.037 0.073 0.000 0.644 620 A CB -1.052 18.002 19.000 0.090 0.000 0.805 620 A HN 0.476 nan 8.150 nan 0.000 0.449 621 T N -0.872 113.761 114.554 0.132 0.000 2.777 621 T HA -0.113 4.234 4.350 -0.006 0.000 0.266 621 T C 2.015 176.789 174.700 0.124 0.000 1.040 621 T CA 1.253 63.452 62.100 0.165 0.000 1.141 621 T CB -0.212 68.847 68.868 0.317 0.000 0.868 621 T HN 0.529 nan 8.240 nan 0.000 0.444 622 R N 0.907 121.473 120.500 0.110 0.000 2.117 622 R HA -0.136 4.200 4.340 -0.006 0.000 0.243 622 R C 2.396 178.735 176.300 0.065 0.000 1.143 622 R CA 1.574 57.728 56.100 0.091 0.000 0.968 622 R CB -0.091 30.258 30.300 0.081 0.000 0.863 622 R HN 0.183 nan 8.270 nan 0.000 0.444 623 K N -0.562 119.866 120.400 0.047 0.000 2.217 623 K HA 0.017 4.333 4.320 -0.006 0.000 0.202 623 K C 1.602 178.166 176.600 -0.060 0.000 1.051 623 K CA 1.186 57.430 56.287 -0.073 0.000 0.952 623 K CB 0.096 32.410 32.500 -0.310 0.000 0.736 623 K HN 0.223 nan 8.250 nan 0.000 0.453 624 A N 0.593 123.430 122.820 0.028 0.000 2.016 624 A HA 0.021 4.338 4.320 -0.006 0.000 0.217 624 A C 0.349 177.939 177.584 0.010 0.000 1.162 624 A CA 0.566 52.637 52.037 0.057 0.000 0.662 624 A CB -0.134 18.926 19.000 0.100 0.000 0.812 624 A HN 0.129 nan 8.150 nan 0.000 0.450 625 K N 1.215 121.623 120.400 0.013 0.000 2.368 625 K HA 0.325 4.642 4.320 -0.006 0.000 0.282 625 K C -2.602 173.943 176.600 -0.093 0.000 1.035 625 K CA -1.368 54.899 56.287 -0.033 0.000 0.973 625 K CB 0.519 33.065 32.500 0.077 0.000 0.957 625 K HN 0.242 nan 8.250 nan 0.000 0.474 626 P HA 0.158 nan 4.420 nan 0.000 0.290 626 P C -0.818 176.340 177.300 -0.236 0.000 1.283 626 P CA -0.416 62.412 63.100 -0.453 0.000 0.869 626 P CB 0.869 31.990 31.700 -0.964 0.000 1.100 627 D N -0.552 119.738 120.400 -0.183 0.000 2.701 627 D HA -0.133 4.504 4.640 -0.006 0.000 0.235 627 D C 0.082 176.340 176.300 -0.070 0.000 1.155 627 D CA 1.778 55.714 54.000 -0.106 0.000 0.649 627 D CB -1.232 39.505 40.800 -0.104 0.000 1.050 627 D HN 0.737 nan 8.370 nan 0.000 0.425 628 G N -0.629 108.139 108.800 -0.052 0.000 2.870 628 G HA2 0.730 4.686 3.960 -0.006 0.000 0.299 628 G HA3 0.730 4.686 3.960 -0.006 0.000 0.299 628 G C -1.280 173.623 174.900 0.005 0.000 1.324 628 G CA -0.136 44.953 45.100 -0.019 0.000 0.808 628 G HN 0.440 nan 8.290 nan 0.000 0.535 629 Q N -1.738 118.087 119.800 0.041 0.000 2.377 629 Q HA 0.650 4.986 4.340 -0.006 0.000 0.279 629 Q C -2.419 173.676 176.000 0.157 0.000 1.049 629 Q CA -1.044 54.798 55.803 0.065 0.000 0.825 629 Q CB 2.788 31.533 28.738 0.012 0.000 1.401 629 Q HN 0.608 nan 8.270 nan 0.000 0.404 630 Y N 1.100 121.402 120.300 0.004 0.000 2.361 630 Y HA 0.304 4.850 4.550 -0.006 0.000 0.328 630 Y C -1.760 174.162 175.900 0.037 0.000 1.044 630 Y CA -0.642 57.462 58.100 0.007 0.000 1.085 630 Y CB 1.825 40.276 38.460 -0.014 0.000 1.194 630 Y HN 0.911 nan 8.280 nan 0.000 0.438 631 H N 7.356 126.085 119.070 -0.568 0.000 2.690 631 H HA 0.335 4.887 4.556 -0.006 0.000 0.289 631 H C -1.197 173.694 175.328 -0.729 0.000 1.089 631 H CA -0.904 54.862 56.048 -0.470 0.000 1.299 631 H CB 1.027 30.607 29.762 -0.303 0.000 1.405 631 H HN 0.663 nan 8.280 nan 0.000 0.463 632 L N 6.803 127.758 121.223 -0.447 0.000 2.385 632 L HA 0.184 4.520 4.340 -0.006 0.000 0.285 632 L C -0.484 176.116 176.870 -0.450 0.000 1.125 632 L CA -0.057 54.517 54.840 -0.444 0.000 0.890 632 L CB -0.113 41.755 42.059 -0.319 0.000 1.251 632 L HN 0.558 nan 8.230 nan 0.000 0.445 633 K N 5.688 125.750 120.400 -0.562 0.000 2.126 633 K HA 0.325 4.641 4.320 -0.006 0.000 0.257 633 K C -1.612 174.849 176.600 -0.231 0.000 1.007 633 K CA -1.418 54.582 56.287 -0.479 0.000 0.928 633 K CB 0.302 32.513 32.500 -0.483 0.000 1.013 633 K HN 0.299 nan 8.250 nan 0.000 0.473 634 P HA -0.209 nan 4.420 nan 0.000 0.216 634 P C 1.175 178.434 177.300 -0.068 0.000 1.150 634 P CA 1.549 64.596 63.100 -0.087 0.000 0.837 634 P CB 0.120 31.783 31.700 -0.062 0.000 0.786 635 E N -0.122 120.033 120.200 -0.076 0.000 2.204 635 E HA -0.163 4.184 4.350 -0.006 0.000 0.195 635 E C 1.855 178.435 176.600 -0.032 0.000 0.990 635 E CA 1.789 58.159 56.400 -0.050 0.000 0.821 635 E CB -1.596 28.073 29.700 -0.052 0.000 0.750 635 E HN 0.485 nan 8.360 nan 0.000 0.477 636 E N -0.319 119.854 120.200 -0.045 0.000 2.476 636 E HA 0.384 4.730 4.350 -0.006 0.000 0.199 636 E C 2.168 178.795 176.600 0.045 0.000 1.021 636 E CA 0.561 56.964 56.400 0.004 0.000 0.907 636 E CB -0.335 29.365 29.700 -0.001 0.000 0.974 636 E HN 0.371 nan 8.360 nan 0.000 0.489 637 V N 1.706 121.622 119.914 0.003 0.000 2.287 637 V HA -0.274 3.842 4.120 -0.006 0.000 0.248 637 V C 2.376 178.523 176.094 0.089 0.000 1.053 637 V CA 2.275 64.596 62.300 0.035 0.000 1.027 637 V CB -0.296 31.520 31.823 -0.010 0.000 0.646 637 V HN 0.544 nan 8.190 nan 0.000 0.447 638 D N 0.377 120.804 120.400 0.045 0.000 2.116 638 D HA -0.191 4.446 4.640 -0.006 0.000 0.193 638 D C 2.062 178.389 176.300 0.045 0.000 0.998 638 D CA 1.972 55.990 54.000 0.030 0.000 0.836 638 D CB -0.273 40.532 40.800 0.008 0.000 0.951 638 D HN 0.605 nan 8.370 nan 0.000 0.449 639 D N -0.699 119.740 120.400 0.065 0.000 2.123 639 D HA -0.130 4.506 4.640 -0.006 0.000 0.200 639 D C 2.031 178.382 176.300 0.085 0.000 0.976 639 D CA 0.771 54.807 54.000 0.060 0.000 0.831 639 D CB -1.000 39.834 40.800 0.058 0.000 0.974 639 D HN 0.256 nan 8.370 nan 0.000 0.469 640 F N 0.285 120.230 119.950 -0.010 0.000 2.065 640 F HA -0.081 4.442 4.527 -0.006 0.000 0.298 640 F C 2.193 177.978 175.800 -0.025 0.000 1.112 640 F CA 1.797 59.790 58.000 -0.012 0.000 1.212 640 F CB -0.161 38.846 39.000 0.010 0.000 0.975 640 F HN 0.162 nan 8.300 nan 0.000 0.476 641 I N -0.253 120.389 120.570 0.120 0.000 2.439 641 I HA -0.199 3.967 4.170 -0.006 0.000 0.251 641 I C 2.633 178.707 176.117 -0.070 0.000 1.139 641 I CA 0.833 62.139 61.300 0.010 0.000 1.438 641 I CB -0.382 37.666 38.000 0.081 0.000 1.085 641 I HN 0.065 nan 8.210 nan 0.000 0.427 642 R N 0.256 120.727 120.500 -0.049 0.000 2.103 642 R HA -0.164 4.173 4.340 -0.006 0.000 0.242 642 R C 1.801 178.059 176.300 -0.070 0.000 1.142 642 R CA 1.606 57.675 56.100 -0.052 0.000 0.960 642 R CB -0.528 29.752 30.300 -0.032 0.000 0.858 642 R HN 0.472 nan 8.270 nan 0.000 0.439 643 G N -0.010 108.723 108.800 -0.111 0.000 3.233 643 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.227 643 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.227 643 G C -0.035 174.757 174.900 -0.181 0.000 1.175 643 G CA -0.309 44.716 45.100 -0.126 0.000 0.781 643 G HN 0.149 nan 8.290 nan 0.000 0.542 644 Q N 0.571 120.243 119.800 -0.214 0.000 2.314 644 Q HA 0.264 4.601 4.340 -0.006 0.000 0.258 644 Q C 0.267 176.193 176.000 -0.123 0.000 0.954 644 Q CA -0.196 55.476 55.803 -0.218 0.000 0.890 644 Q CB 1.948 30.544 28.738 -0.237 0.000 1.210 644 Q HN 0.247 nan 8.270 nan 0.000 0.410 645 L N 1.816 122.976 121.223 -0.106 0.000 2.490 645 L HA -0.048 4.288 4.340 -0.006 0.000 0.274 645 L C 1.799 178.635 176.870 -0.058 0.000 1.201 645 L CA -0.154 54.645 54.840 -0.067 0.000 0.869 645 L CB 0.177 42.202 42.059 -0.058 0.000 1.123 645 L HN 0.476 nan 8.230 nan 0.000 0.484 646 V N 2.400 122.289 119.914 -0.042 0.000 2.594 646 V HA -0.245 3.872 4.120 -0.006 0.000 0.253 646 V C 2.312 178.382 176.094 -0.040 0.000 1.069 646 V CA 2.384 64.662 62.300 -0.038 0.000 1.082 646 V CB 0.043 31.845 31.823 -0.035 0.000 0.680 646 V HN 1.090 nan 8.190 nan 0.000 0.469 647 T N -0.309 114.218 114.554 -0.045 0.000 3.007 647 T HA -0.138 4.208 4.350 -0.006 0.000 0.270 647 T C 1.291 175.956 174.700 -0.058 0.000 1.107 647 T CA 1.984 64.047 62.100 -0.061 0.000 1.118 647 T CB -0.610 68.212 68.868 -0.075 0.000 0.889 647 T HN 0.729 nan 8.240 nan 0.000 0.506 648 N N 0.116 118.787 118.700 -0.049 0.000 2.398 648 N HA 0.260 4.997 4.740 -0.006 0.000 0.188 648 N C -0.335 175.153 175.510 -0.036 0.000 1.122 648 N CA -0.128 52.895 53.050 -0.045 0.000 0.866 648 N CB 0.104 38.561 38.487 -0.050 0.000 0.970 648 N HN 0.390 nan 8.380 nan 0.000 0.462 649 L N 2.310 123.522 121.223 -0.018 0.000 2.380 649 L HA 0.269 4.606 4.340 -0.006 0.000 0.273 649 L C -1.884 175.011 176.870 0.043 0.000 1.138 649 L CA -1.921 52.929 54.840 0.016 0.000 0.832 649 L CB 0.105 42.219 42.059 0.093 0.000 1.124 649 L HN -0.109 nan 8.230 nan 0.000 0.454 650 P HA -0.030 nan 4.420 nan 0.000 0.262 650 P C 0.802 178.195 177.300 0.154 0.000 1.182 650 P CA 0.807 63.961 63.100 0.089 0.000 0.761 650 P CB 0.855 32.613 31.700 0.097 0.000 0.795 651 G N 1.653 110.503 108.800 0.084 0.000 2.213 651 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.236 651 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.236 651 G C -0.091 174.823 174.900 0.023 0.000 0.991 651 G CA -0.114 45.022 45.100 0.060 0.000 0.629 651 G HN 0.543 nan 8.290 nan 0.000 0.517 652 V N 2.023 121.944 119.914 0.011 0.000 2.334 652 V HA 0.691 4.807 4.120 -0.006 0.000 0.267 652 V C 1.086 177.152 176.094 -0.047 0.000 1.040 652 V CA 0.302 62.587 62.300 -0.023 0.000 0.866 652 V CB 0.716 32.517 31.823 -0.037 0.000 1.019 652 V HN 0.706 nan 8.190 nan 0.000 0.468 653 G N 1.937 110.712 108.800 -0.041 0.000 2.828 653 G HA2 0.349 4.306 3.960 -0.006 0.000 0.244 653 G HA3 0.349 4.306 3.960 -0.006 0.000 0.244 653 G C 0.461 175.306 174.900 -0.091 0.000 1.365 653 G CA -0.333 44.705 45.100 -0.102 0.000 1.041 653 G HN 0.701 nan 8.290 nan 0.000 0.560 654 H N -0.958 118.132 119.070 0.034 0.000 2.352 654 H HA -0.082 4.471 4.556 -0.006 0.000 0.299 654 H C 2.790 178.142 175.328 0.040 0.000 1.097 654 H CA 1.992 58.058 56.048 0.031 0.000 1.311 654 H CB 0.249 30.026 29.762 0.025 0.000 1.377 654 H HN 0.363 nan 8.280 nan 0.000 0.504 655 S N -0.380 115.417 115.700 0.162 0.000 2.423 655 S HA -0.121 4.345 4.470 -0.006 0.000 0.231 655 S C 1.952 176.630 174.600 0.129 0.000 1.014 655 S CA 0.972 59.245 58.200 0.122 0.000 0.965 655 S CB -0.073 63.188 63.200 0.103 0.000 0.785 655 S HN 0.323 nan 8.310 nan 0.000 0.495 656 M N 0.408 120.081 119.600 0.122 0.000 2.325 656 M HA 0.054 4.531 4.480 -0.006 0.000 0.265 656 M C 2.221 178.595 176.300 0.124 0.000 1.094 656 M CA 1.023 56.418 55.300 0.157 0.000 1.161 656 M CB -0.441 32.201 32.600 0.071 0.000 1.358 656 M HN 0.410 nan 8.290 nan 0.000 0.446 657 E N 0.254 120.493 120.200 0.065 0.000 2.086 657 E HA -0.290 4.057 4.350 -0.006 0.000 0.205 657 E C 1.959 178.609 176.600 0.084 0.000 1.027 657 E CA 2.158 58.590 56.400 0.053 0.000 0.830 657 E CB -0.064 29.658 29.700 0.037 0.000 0.751 657 E HN 0.347 nan 8.360 nan 0.000 0.456 658 S N -0.337 115.422 115.700 0.098 0.000 2.348 658 S HA -0.228 4.238 4.470 -0.006 0.000 0.221 658 S C 2.287 176.943 174.600 0.093 0.000 1.033 658 S CA 2.580 60.831 58.200 0.084 0.000 1.010 658 S CB -0.442 62.802 63.200 0.073 0.000 0.891 658 S HN 0.419 nan 8.310 nan 0.000 0.442 659 K N 0.944 121.423 120.400 0.132 0.000 2.097 659 K HA 0.083 4.399 4.320 -0.006 0.000 0.206 659 K C 2.166 178.891 176.600 0.208 0.000 1.049 659 K CA 1.653 58.028 56.287 0.146 0.000 0.933 659 K CB -1.248 31.359 32.500 0.179 0.000 0.717 659 K HN 0.575 nan 8.250 nan 0.000 0.442 660 L N -0.262 121.108 121.223 0.245 0.000 2.072 660 L HA -0.016 4.321 4.340 -0.006 0.000 0.205 660 L C 3.142 180.080 176.870 0.113 0.000 1.079 660 L CA 1.050 56.010 54.840 0.201 0.000 0.752 660 L CB -0.332 41.791 42.059 0.106 0.000 0.906 660 L HN 0.438 nan 8.230 nan 0.000 0.436 661 A N -0.230 122.639 122.820 0.082 0.000 1.940 661 A HA -0.236 4.080 4.320 -0.006 0.000 0.219 661 A C 2.451 180.064 177.584 0.048 0.000 1.176 661 A CA 1.968 54.037 52.037 0.054 0.000 0.631 661 A CB -0.749 18.277 19.000 0.044 0.000 0.814 661 A HN 0.494 nan 8.150 nan 0.000 0.446 662 S N -1.518 114.214 115.700 0.053 0.000 2.603 662 S HA 0.069 4.536 4.470 -0.006 0.000 0.229 662 S C 1.196 175.818 174.600 0.036 0.000 0.972 662 S CA 0.941 59.162 58.200 0.035 0.000 0.935 662 S CB -0.152 63.063 63.200 0.026 0.000 0.769 662 S HN 0.190 nan 8.310 nan 0.000 0.536 663 L N 0.591 121.849 121.223 0.057 0.000 2.664 663 L HA 0.488 4.824 4.340 -0.006 0.000 0.233 663 L C 1.800 178.697 176.870 0.045 0.000 1.113 663 L CA 0.865 55.739 54.840 0.056 0.000 0.896 663 L CB -0.266 41.848 42.059 0.093 0.000 1.163 663 L HN 0.570 nan 8.230 nan 0.000 0.497 664 G N -0.114 108.710 108.800 0.040 0.000 2.179 664 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.220 664 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.220 664 G C 0.345 175.263 174.900 0.031 0.000 0.990 664 G CA -0.091 45.024 45.100 0.025 0.000 0.646 664 G HN 0.225 nan 8.290 nan 0.000 0.517 665 I N 0.840 121.440 120.570 0.049 0.000 2.325 665 I HA 0.614 4.781 4.170 -0.006 0.000 0.291 665 I C 1.131 177.267 176.117 0.033 0.000 1.019 665 I CA 0.541 61.870 61.300 0.048 0.000 1.302 665 I CB 1.338 39.377 38.000 0.064 0.000 1.401 665 I HN 0.209 nan 8.210 nan 0.000 0.485 666 K N 3.792 124.204 120.400 0.020 0.000 2.424 666 K HA 0.229 4.545 4.320 -0.006 0.000 0.200 666 K C 0.781 177.376 176.600 -0.007 0.000 1.279 666 K CA 0.860 57.151 56.287 0.007 0.000 0.918 666 K CB 0.138 32.641 32.500 0.004 0.000 1.287 666 K HN 0.673 nan 8.250 nan 0.000 0.502 667 T N -2.856 111.695 114.554 -0.005 0.000 2.944 667 T HA 0.332 4.679 4.350 -0.006 0.000 0.284 667 T C 1.220 175.911 174.700 -0.014 0.000 1.010 667 T CA -0.055 62.032 62.100 -0.020 0.000 1.025 667 T CB 1.235 70.090 68.868 -0.023 0.000 1.079 667 T HN 0.203 nan 8.240 nan 0.000 0.516 668 C N 1.246 120.526 119.300 -0.034 0.000 2.411 668 C HA 0.067 4.523 4.460 -0.006 0.000 0.279 668 C C 3.068 178.040 174.990 -0.030 0.000 1.288 668 C CA 1.200 60.198 59.018 -0.034 0.000 1.764 668 C CB -1.795 25.918 27.740 -0.044 0.000 1.974 668 C HN 1.099 nan 8.230 nan 0.000 0.498 669 G N 0.805 109.594 108.800 -0.019 0.000 2.440 669 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.218 669 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.218 669 G C 1.160 176.120 174.900 0.100 0.000 1.154 669 G CA 1.335 46.439 45.100 0.006 0.000 0.767 669 G HN 0.536 nan 8.290 nan 0.000 0.552 670 D N 0.180 120.651 120.400 0.118 0.000 2.178 670 D HA -0.045 4.591 4.640 -0.006 0.000 0.202 670 D C 2.396 178.805 176.300 0.182 0.000 0.974 670 D CA 0.217 54.328 54.000 0.185 0.000 0.841 670 D CB -0.124 40.728 40.800 0.087 0.000 0.953 670 D HN 0.281 nan 8.370 nan 0.000 0.478 671 L N 0.566 121.835 121.223 0.076 0.000 2.156 671 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 671 L C 2.200 179.068 176.870 -0.004 0.000 1.095 671 L CA 0.893 55.755 54.840 0.037 0.000 0.770 671 L CB -0.113 41.937 42.059 -0.015 0.000 0.914 671 L HN -0.018 nan 8.230 nan 0.000 0.439 672 Q N -1.121 118.628 119.800 -0.084 0.000 2.368 672 Q HA -0.239 4.098 4.340 -0.006 0.000 0.210 672 Q C 1.491 177.352 176.000 -0.232 0.000 0.982 672 Q CA 1.471 57.130 55.803 -0.240 0.000 0.884 672 Q CB -0.061 28.482 28.738 -0.325 0.000 0.933 672 Q HN 0.552 nan 8.270 nan 0.000 0.460 673 Y N -0.641 119.643 120.300 -0.026 0.000 2.544 673 Y HA 0.034 4.580 4.550 -0.006 0.000 0.286 673 Y C 0.713 176.637 175.900 0.040 0.000 1.141 673 Y CA 0.077 58.181 58.100 0.007 0.000 1.299 673 Y CB 0.436 38.901 38.460 0.009 0.000 1.030 673 Y HN 0.067 nan 8.280 nan 0.000 0.543 674 M N 1.121 120.827 119.600 0.176 0.000 2.180 674 M HA 0.162 4.639 4.480 -0.006 0.000 0.358 674 M C 0.578 177.009 176.300 0.219 0.000 1.233 674 M CA -0.258 55.148 55.300 0.176 0.000 1.114 674 M CB 0.297 32.998 32.600 0.169 0.000 1.594 674 M HN 0.144 nan 8.290 nan 0.000 0.467 675 T N 0.032 114.702 114.554 0.194 0.000 2.903 675 T HA 0.123 4.469 4.350 -0.006 0.000 0.314 675 T C 1.109 175.911 174.700 0.171 0.000 1.078 675 T CA -0.534 61.681 62.100 0.191 0.000 1.114 675 T CB 0.867 69.796 68.868 0.102 0.000 0.987 675 T HN 0.671 nan 8.240 nan 0.000 0.548 676 M N 2.257 121.862 119.600 0.008 0.000 2.080 676 M HA -0.016 4.461 4.480 -0.006 0.000 0.260 676 M C 2.357 178.638 176.300 -0.031 0.000 1.068 676 M CA 2.202 57.413 55.300 -0.149 0.000 1.109 676 M CB -1.431 30.918 32.600 -0.419 0.000 1.342 676 M HN 0.915 nan 8.290 nan 0.000 0.405 677 A N 0.013 122.821 122.820 -0.020 0.000 1.859 677 A HA -0.187 4.129 4.320 -0.006 0.000 0.217 677 A C 2.391 179.995 177.584 0.034 0.000 1.198 677 A CA 3.282 55.320 52.037 0.002 0.000 0.629 677 A CB -1.560 17.441 19.000 0.002 0.000 0.830 677 A HN 0.584 nan 8.150 nan 0.000 0.446 678 K N -1.169 119.266 120.400 0.059 0.000 2.211 678 K HA 0.135 4.451 4.320 -0.006 0.000 0.203 678 K C 1.843 178.513 176.600 0.117 0.000 1.050 678 K CA 1.592 57.923 56.287 0.074 0.000 0.945 678 K CB -0.786 31.763 32.500 0.081 0.000 0.732 678 K HN 0.299 nan 8.250 nan 0.000 0.451 679 L N 1.271 122.588 121.223 0.158 0.000 2.095 679 L HA 0.004 4.341 4.340 -0.006 0.000 0.204 679 L C 2.655 179.662 176.870 0.228 0.000 1.080 679 L CA 1.639 56.631 54.840 0.254 0.000 0.759 679 L CB -0.555 41.632 42.059 0.214 0.000 0.914 679 L HN 0.493 nan 8.230 nan 0.000 0.439 680 Q N -0.498 119.371 119.800 0.115 0.000 2.079 680 Q HA -0.211 4.126 4.340 -0.006 0.000 0.200 680 Q C 2.363 178.398 176.000 0.058 0.000 0.974 680 Q CA 2.103 57.951 55.803 0.075 0.000 0.840 680 Q CB -0.154 28.597 28.738 0.022 0.000 0.898 680 Q HN 0.567 nan 8.270 nan 0.000 0.430 681 K N 0.766 121.188 120.400 0.037 0.000 2.148 681 K HA -0.101 4.215 4.320 -0.006 0.000 0.204 681 K C 1.850 178.429 176.600 -0.035 0.000 1.050 681 K CA 1.677 57.966 56.287 0.003 0.000 0.942 681 K CB -1.210 31.288 32.500 -0.003 0.000 0.724 681 K HN 0.490 nan 8.250 nan 0.000 0.446 682 E N -0.713 119.461 120.200 -0.045 0.000 2.230 682 E HA 0.211 4.558 4.350 -0.006 0.000 0.192 682 E C 1.598 177.908 176.600 -0.483 0.000 0.987 682 E CA 1.072 57.318 56.400 -0.257 0.000 0.841 682 E CB -0.294 29.231 29.700 -0.293 0.000 0.783 682 E HN 0.716 nan 8.360 nan 0.000 0.481 683 F N -1.187 118.766 119.950 0.006 0.000 2.767 683 F HA 0.506 5.030 4.527 -0.006 0.000 0.323 683 F C 1.162 176.959 175.800 -0.004 0.000 1.091 683 F CA 0.533 58.535 58.000 0.003 0.000 1.192 683 F CB 1.857 40.860 39.000 0.004 0.000 1.056 683 F HN 0.447 nan 8.300 nan 0.000 0.571 684 G N 0.568 109.444 108.800 0.127 0.000 2.539 684 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.686 684 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.686 684 G C -2.459 172.477 174.900 0.059 0.000 1.258 684 G CA -1.040 44.104 45.100 0.073 0.000 0.846 684 G HN -0.130 nan 8.290 nan 0.000 0.647 685 P HA -0.115 nan 4.420 nan 0.000 0.212 685 P C 1.958 179.258 177.300 -0.001 0.000 1.178 685 P CA 1.977 65.082 63.100 0.009 0.000 0.915 685 P CB 0.052 31.753 31.700 0.000 0.000 0.788 686 K N -1.131 119.266 120.400 -0.005 0.000 2.057 686 K HA -0.056 4.261 4.320 -0.006 0.000 0.206 686 K C 2.122 178.694 176.600 -0.047 0.000 1.050 686 K CA 1.695 57.966 56.287 -0.027 0.000 0.935 686 K CB -0.976 31.511 32.500 -0.022 0.000 0.715 686 K HN 0.185 nan 8.250 nan 0.000 0.439 687 T N 0.364 114.909 114.554 -0.015 0.000 2.777 687 T HA -0.089 4.257 4.350 -0.006 0.000 0.266 687 T C 1.961 176.629 174.700 -0.054 0.000 1.040 687 T CA 1.444 63.525 62.100 -0.032 0.000 1.141 687 T CB -0.481 68.415 68.868 0.047 0.000 0.868 687 T HN 0.442 nan 8.240 nan 0.000 0.444 688 G N 0.871 109.690 108.800 0.031 0.000 2.446 688 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.217 688 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.217 688 G C 1.449 176.354 174.900 0.007 0.000 1.168 688 G CA 1.119 46.251 45.100 0.052 0.000 0.771 688 G HN 0.545 nan 8.290 nan 0.000 0.551 689 Q N -0.635 119.149 119.800 -0.027 0.000 2.096 689 Q HA -0.110 4.227 4.340 -0.006 0.000 0.204 689 Q C 2.416 178.373 176.000 -0.072 0.000 0.982 689 Q CA 1.527 57.304 55.803 -0.045 0.000 0.850 689 Q CB -0.257 28.442 28.738 -0.066 0.000 0.901 689 Q HN 0.461 nan 8.270 nan 0.000 0.422 690 M N 0.153 119.639 119.600 -0.189 0.000 2.159 690 M HA -0.160 4.316 4.480 -0.006 0.000 0.263 690 M C 1.863 177.937 176.300 -0.376 0.000 1.063 690 M CA 1.365 56.399 55.300 -0.444 0.000 1.110 690 M CB -0.226 32.053 32.600 -0.535 0.000 1.374 690 M HN 0.414 nan 8.290 nan 0.000 0.411 691 L N -1.000 120.107 121.223 -0.194 0.000 2.017 691 L HA -0.259 4.077 4.340 -0.006 0.000 0.208 691 L C 2.548 179.421 176.870 0.004 0.000 1.073 691 L CA 1.596 56.368 54.840 -0.114 0.000 0.745 691 L CB -1.002 40.938 42.059 -0.198 0.000 0.894 691 L HN 0.297 nan 8.230 nan 0.000 0.432 692 Y N 0.865 121.122 120.300 -0.072 0.000 2.165 692 Y HA -0.307 4.239 4.550 -0.006 0.000 0.286 692 Y C 2.753 178.654 175.900 0.003 0.000 1.155 692 Y CA 1.711 59.795 58.100 -0.026 0.000 1.164 692 Y CB -0.019 38.428 38.460 -0.022 0.000 0.978 692 Y HN 0.012 nan 8.280 nan 0.000 0.513 693 R N -1.368 119.253 120.500 0.202 0.000 2.062 693 R HA -0.091 4.245 4.340 -0.006 0.000 0.226 693 R C 2.049 178.496 176.300 0.244 0.000 1.125 693 R CA 1.302 57.520 56.100 0.196 0.000 0.966 693 R CB -0.544 29.867 30.300 0.185 0.000 0.861 693 R HN 0.243 nan 8.270 nan 0.000 0.433 694 F N 1.047 120.994 119.950 -0.006 0.000 2.161 694 F HA -0.212 4.311 4.527 -0.006 0.000 0.300 694 F C 2.474 178.248 175.800 -0.043 0.000 1.089 694 F CA 0.686 58.673 58.000 -0.022 0.000 1.282 694 F CB -1.027 37.957 39.000 -0.026 0.000 1.010 694 F HN 0.231 nan 8.300 nan 0.000 0.485 695 C N -0.933 118.433 119.300 0.111 0.000 2.522 695 C HA 0.169 4.625 4.460 -0.006 0.000 0.271 695 C C 2.225 177.185 174.990 -0.050 0.000 1.425 695 C CA -0.144 58.875 59.018 0.002 0.000 1.751 695 C CB -1.590 26.123 27.740 -0.044 0.000 1.775 695 C HN 0.320 nan 8.230 nan 0.000 0.557 696 R N 0.338 120.809 120.500 -0.047 0.000 2.397 696 R HA 0.313 4.650 4.340 -0.006 0.000 0.241 696 R C 1.703 177.999 176.300 -0.006 0.000 0.914 696 R CA 0.659 56.719 56.100 -0.066 0.000 1.071 696 R CB 0.194 30.422 30.300 -0.120 0.000 1.116 696 R HN 0.644 nan 8.270 nan 0.000 0.524 697 G N 0.765 109.578 108.800 0.023 0.000 2.148 697 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.254 697 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.254 697 G C -0.310 174.608 174.900 0.029 0.000 0.981 697 G CA -0.252 44.855 45.100 0.013 0.000 0.670 697 G HN 0.031 nan 8.290 nan 0.000 0.528 698 L N 0.910 122.188 121.223 0.092 0.000 2.305 698 L HA 0.785 5.122 4.340 -0.006 0.000 0.281 698 L C -0.013 176.985 176.870 0.214 0.000 1.085 698 L CA -0.559 54.356 54.840 0.125 0.000 0.813 698 L CB 1.484 43.623 42.059 0.135 0.000 1.157 698 L HN 0.276 nan 8.230 nan 0.000 0.436 699 D N 0.730 121.222 120.400 0.153 0.000 2.726 699 D HA 0.347 4.984 4.640 -0.006 0.000 0.203 699 D C -0.042 176.326 176.300 0.113 0.000 1.297 699 D CA 0.269 54.388 54.000 0.198 0.000 0.863 699 D CB 1.457 42.309 40.800 0.086 0.000 1.669 699 D HN 0.549 nan 8.370 nan 0.000 0.561 700 D N 2.490 122.961 120.400 0.118 0.000 2.433 700 D HA 0.119 4.756 4.640 -0.006 0.000 0.211 700 D C 0.762 177.101 176.300 0.065 0.000 1.114 700 D CA -0.190 53.853 54.000 0.072 0.000 0.837 700 D CB 0.078 40.913 40.800 0.060 0.000 0.984 700 D HN 0.253 nan 8.370 nan 0.000 0.505 701 R N 1.671 122.223 120.500 0.087 0.000 2.504 701 R HA 0.283 4.620 4.340 -0.006 0.000 0.291 701 R C -2.231 174.099 176.300 0.051 0.000 0.974 701 R CA -0.702 55.443 56.100 0.074 0.000 1.077 701 R CB 0.296 30.656 30.300 0.100 0.000 0.926 701 R HN 0.334 nan 8.270 nan 0.000 0.407 702 P HA 0.033 nan 4.420 nan 0.000 0.278 702 P C -0.648 176.674 177.300 0.037 0.000 1.266 702 P CA -0.670 62.449 63.100 0.031 0.000 0.807 702 P CB 0.651 32.366 31.700 0.026 0.000 1.094 703 V N 1.902 121.835 119.914 0.032 0.000 2.446 703 V HA 0.114 4.231 4.120 -0.006 0.000 0.276 703 V C 0.165 176.286 176.094 0.045 0.000 1.030 703 V CA -0.165 62.160 62.300 0.042 0.000 1.033 703 V CB -0.897 30.949 31.823 0.038 0.000 0.993 703 V HN 0.331 nan 8.190 nan 0.000 0.477 704 R N 4.514 125.045 120.500 0.053 0.000 2.210 704 R HA 0.225 4.561 4.340 -0.006 0.000 0.338 704 R C 0.909 177.242 176.300 0.056 0.000 1.062 704 R CA 0.300 56.430 56.100 0.050 0.000 0.902 704 R CB 1.030 31.360 30.300 0.051 0.000 1.050 704 R HN 0.856 nan 8.270 nan 0.000 0.461 705 T N 1.188 115.771 114.554 0.048 0.000 3.040 705 T HA 0.051 4.398 4.350 -0.006 0.000 0.250 705 T C 0.091 174.812 174.700 0.035 0.000 1.058 705 T CA 0.869 62.999 62.100 0.049 0.000 0.988 705 T CB 0.266 69.163 68.868 0.047 0.000 0.993 705 T HN 0.714 nan 8.240 nan 0.000 0.519 706 E N 0.879 121.097 120.200 0.030 0.000 2.241 706 E HA 0.698 5.044 4.350 -0.006 0.000 0.263 706 E C -1.164 175.452 176.600 0.027 0.000 0.882 706 E CA -0.887 55.526 56.400 0.021 0.000 0.769 706 E CB 1.277 30.983 29.700 0.011 0.000 1.185 706 E HN 0.380 nan 8.360 nan 0.000 0.415 707 K N 0.525 120.942 120.400 0.028 0.000 2.316 707 K HA 0.670 4.986 4.320 -0.006 0.000 0.251 707 K C -0.359 176.255 176.600 0.024 0.000 0.934 707 K CA -0.180 56.125 56.287 0.030 0.000 0.802 707 K CB 2.048 34.571 32.500 0.039 0.000 1.171 707 K HN 0.661 nan 8.250 nan 0.000 0.426 708 E N 2.189 122.402 120.200 0.023 0.000 2.133 708 E HA 0.301 4.648 4.350 -0.006 0.000 0.274 708 E C -0.660 175.953 176.600 0.022 0.000 0.930 708 E CA -1.033 55.379 56.400 0.020 0.000 0.770 708 E CB 1.175 30.885 29.700 0.017 0.000 1.104 708 E HN 0.469 nan 8.360 nan 0.000 0.403 709 R N 1.320 121.833 120.500 0.020 0.000 2.486 709 R HA 0.294 4.630 4.340 -0.006 0.000 0.303 709 R C 1.177 177.490 176.300 0.022 0.000 0.958 709 R CA 1.515 57.628 56.100 0.021 0.000 1.077 709 R CB 0.148 30.458 30.300 0.017 0.000 0.921 709 R HN 0.672 nan 8.270 nan 0.000 0.406 710 K N 1.571 121.988 120.400 0.027 0.000 2.370 710 K HA 0.164 4.481 4.320 -0.006 0.000 0.194 710 K C 0.371 176.990 176.600 0.033 0.000 1.070 710 K CA 0.934 57.238 56.287 0.028 0.000 0.998 710 K CB 0.249 32.766 32.500 0.029 0.000 0.911 710 K HN 0.832 nan 8.250 nan 0.000 0.533 711 S N -1.120 114.602 115.700 0.038 0.000 2.564 711 S HA 0.737 5.203 4.470 -0.006 0.000 0.274 711 S C -1.013 173.610 174.600 0.040 0.000 1.124 711 S CA -0.574 57.654 58.200 0.048 0.000 0.869 711 S CB 1.948 65.189 63.200 0.069 0.000 1.105 711 S HN 0.219 nan 8.310 nan 0.000 0.472 712 V N 1.760 121.696 119.914 0.037 0.000 2.577 712 V HA 0.781 4.898 4.120 -0.006 0.000 0.303 712 V C -0.448 175.650 176.094 0.006 0.000 1.042 712 V CA -0.387 61.922 62.300 0.015 0.000 0.872 712 V CB 1.578 33.402 31.823 0.001 0.000 0.998 712 V HN 1.066 nan 8.190 nan 0.000 0.423 713 S N 2.219 117.906 115.700 -0.022 0.000 2.627 713 S HA 0.970 5.437 4.470 -0.006 0.000 0.283 713 S C -0.577 173.963 174.600 -0.100 0.000 1.127 713 S CA -0.548 57.589 58.200 -0.105 0.000 0.863 713 S CB 2.210 65.349 63.200 -0.102 0.000 1.121 713 S HN 1.260 nan 8.310 nan 0.000 0.479 714 A N 1.847 124.580 122.820 -0.146 0.000 2.465 714 A HA 0.720 5.036 4.320 -0.006 0.000 0.292 714 A C -1.223 176.365 177.584 0.006 0.000 1.041 714 A CA -0.767 51.267 52.037 -0.005 0.000 0.718 714 A CB 1.118 20.140 19.000 0.036 0.000 1.266 714 A HN 0.815 nan 8.150 nan 0.000 0.403 715 E N 2.387 122.676 120.200 0.148 0.000 2.321 715 E HA 0.664 5.010 4.350 -0.006 0.000 0.278 715 E C -1.693 175.008 176.600 0.168 0.000 0.902 715 E CA -0.759 55.723 56.400 0.136 0.000 0.758 715 E CB 1.880 31.646 29.700 0.110 0.000 1.213 715 E HN 0.465 nan 8.360 nan 0.000 0.426 716 I N 2.674 123.266 120.570 0.037 0.000 2.411 716 I HA 0.270 4.436 4.170 -0.006 0.000 0.284 716 I C -0.187 175.860 176.117 -0.117 0.000 1.012 716 I CA -0.852 60.288 61.300 -0.266 0.000 1.119 716 I CB 1.245 38.960 38.000 -0.475 0.000 1.261 716 I HN 0.472 nan 8.210 nan 0.000 0.448 717 N N 5.533 124.222 118.700 -0.017 0.000 2.389 717 N HA 0.127 4.864 4.740 -0.006 0.000 0.260 717 N C -1.065 174.532 175.510 0.145 0.000 1.191 717 N CA -0.049 53.060 53.050 0.099 0.000 0.885 717 N CB 0.886 39.507 38.487 0.223 0.000 1.162 717 N HN 0.539 nan 8.380 nan 0.000 0.512 718 Y N -0.464 119.734 120.300 -0.169 0.000 2.421 718 Y HA 0.439 4.986 4.550 -0.005 0.000 0.339 718 Y C 0.819 176.624 175.900 -0.158 0.000 0.996 718 Y CA -0.358 57.669 58.100 -0.121 0.000 1.046 718 Y CB 1.498 40.001 38.460 0.070 0.000 1.226 718 Y HN 0.216 nan 8.280 nan 0.000 0.445 719 G N 5.060 113.454 108.800 -0.677 0.000 2.176 719 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.252 719 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.252 719 G C -0.596 174.076 174.900 -0.379 0.000 1.024 719 G CA 0.162 45.003 45.100 -0.431 0.000 0.755 719 G HN 0.471 nan 8.290 nan 0.000 0.507 720 I N 1.196 121.471 120.570 -0.490 0.000 2.301 720 I HA 0.461 4.628 4.170 -0.006 0.000 0.292 720 I C 0.280 175.933 176.117 -0.773 0.000 1.046 720 I CA -0.388 60.456 61.300 -0.759 0.000 1.282 720 I CB 0.790 38.431 38.000 -0.598 0.000 1.409 720 I HN 0.047 nan 8.210 nan 0.000 0.484 721 R N 7.312 127.210 120.500 -1.004 0.000 2.510 721 R HA 0.540 4.877 4.340 -0.006 0.000 0.294 721 R C -1.334 174.484 176.300 -0.802 0.000 1.056 721 R CA -0.542 55.138 56.100 -0.700 0.000 0.918 721 R CB 1.763 31.800 30.300 -0.439 0.000 1.187 721 R HN 0.307 nan 8.270 nan 0.000 0.437 722 F N -0.521 119.317 119.950 -0.187 0.000 2.576 722 F HA 0.398 4.921 4.527 -0.006 0.000 0.313 722 F C 1.284 177.034 175.800 -0.084 0.000 1.078 722 F CA -0.837 57.079 58.000 -0.141 0.000 0.921 722 F CB 2.613 41.539 39.000 -0.124 0.000 1.232 722 F HN 0.239 nan 8.300 nan 0.000 0.459 723 T N -0.174 114.467 114.554 0.146 0.000 3.015 723 T HA 0.124 4.470 4.350 -0.006 0.000 0.250 723 T C -0.004 174.738 174.700 0.071 0.000 1.057 723 T CA 0.502 62.646 62.100 0.073 0.000 1.066 723 T CB 0.096 68.985 68.868 0.035 0.000 0.959 723 T HN 0.472 nan 8.240 nan 0.000 0.488 724 Q N 0.242 120.087 119.800 0.076 0.000 2.347 724 Q HA 0.311 4.648 4.340 -0.006 0.000 0.271 724 Q C -2.236 173.769 176.000 0.008 0.000 1.064 724 Q CA -2.235 53.588 55.803 0.034 0.000 0.800 724 Q CB 2.698 31.446 28.738 0.016 0.000 1.304 724 Q HN -0.121 nan 8.270 nan 0.000 0.438 725 P HA -0.236 nan 4.420 nan 0.000 0.218 725 P C 0.884 178.203 177.300 0.031 0.000 1.148 725 P CA 1.227 64.381 63.100 0.091 0.000 0.822 725 P CB 0.354 32.116 31.700 0.103 0.000 0.784 726 K N 0.287 120.686 120.400 -0.002 0.000 2.032 726 K HA -0.221 4.096 4.320 -0.006 0.000 0.209 726 K C 1.936 178.472 176.600 -0.106 0.000 1.048 726 K CA 1.733 58.002 56.287 -0.030 0.000 0.927 726 K CB -0.250 32.240 32.500 -0.016 0.000 0.712 726 K HN 0.152 nan 8.250 nan 0.000 0.441 727 E N -0.289 119.820 120.200 -0.153 0.000 2.077 727 E HA -0.179 4.167 4.350 -0.006 0.000 0.193 727 E C 1.939 178.138 176.600 -0.667 0.000 0.989 727 E CA 1.075 57.316 56.400 -0.266 0.000 0.800 727 E CB -0.093 29.525 29.700 -0.137 0.000 0.746 727 E HN 0.392 nan 8.360 nan 0.000 0.452 728 A N 1.340 123.621 122.820 -0.899 0.000 1.877 728 A HA -0.235 4.081 4.320 -0.006 0.000 0.216 728 A C 2.296 179.496 177.584 -0.640 0.000 1.186 728 A CA 2.162 53.466 52.037 -1.222 0.000 0.620 728 A CB -1.109 17.477 19.000 -0.690 0.000 0.822 728 A HN 0.355 nan 8.150 nan 0.000 0.443 729 E N -0.295 119.668 120.200 -0.395 0.000 2.110 729 E HA 0.006 4.353 4.350 -0.006 0.000 0.193 729 E C 2.275 178.759 176.600 -0.194 0.000 0.988 729 E CA 2.045 58.283 56.400 -0.271 0.000 0.804 729 E CB -1.165 28.496 29.700 -0.063 0.000 0.745 729 E HN 1.005 nan 8.360 nan 0.000 0.458 730 A N -0.354 122.370 122.820 -0.161 0.000 1.902 730 A HA 0.070 4.387 4.320 -0.006 0.000 0.217 730 A C 2.217 179.747 177.584 -0.089 0.000 1.181 730 A CA 1.607 53.583 52.037 -0.100 0.000 0.623 730 A CB -0.612 18.346 19.000 -0.070 0.000 0.818 730 A HN 0.607 nan 8.150 nan 0.000 0.443 731 F N 0.672 120.472 119.950 -0.250 0.000 2.134 731 F HA -0.141 4.382 4.527 -0.006 0.000 0.299 731 F C 1.887 177.596 175.800 -0.151 0.000 1.097 731 F CA 1.694 59.592 58.000 -0.170 0.000 1.264 731 F CB -0.219 38.686 39.000 -0.158 0.000 1.001 731 F HN 0.139 nan 8.300 nan 0.000 0.479 732 L N -0.317 120.800 121.223 -0.176 0.000 2.131 732 L HA -0.247 4.090 4.340 -0.006 0.000 0.210 732 L C 2.390 179.118 176.870 -0.238 0.000 1.092 732 L CA 0.936 55.638 54.840 -0.230 0.000 0.759 732 L CB -0.721 41.176 42.059 -0.270 0.000 0.903 732 L HN 0.263 nan 8.230 nan 0.000 0.435 733 L N -1.291 119.810 121.223 -0.204 0.000 2.044 733 L HA -0.138 4.198 4.340 -0.006 0.000 0.205 733 L C 2.721 179.487 176.870 -0.173 0.000 1.075 733 L CA 0.940 55.689 54.840 -0.152 0.000 0.747 733 L CB -0.428 41.567 42.059 -0.105 0.000 0.903 733 L HN 0.168 nan 8.230 nan 0.000 0.435 734 S N 0.234 115.796 115.700 -0.229 0.000 2.368 734 S HA -0.188 4.279 4.470 -0.006 0.000 0.225 734 S C 1.832 176.260 174.600 -0.285 0.000 1.030 734 S CA 1.241 59.301 58.200 -0.232 0.000 0.999 734 S CB -0.327 62.728 63.200 -0.241 0.000 0.844 734 S HN 0.214 nan 8.310 nan 0.000 0.459 735 L N 1.452 122.393 121.223 -0.469 0.000 2.275 735 L HA 0.052 4.388 4.340 -0.006 0.000 0.215 735 L C 2.153 178.915 176.870 -0.180 0.000 1.119 735 L CA 1.232 55.854 54.840 -0.364 0.000 0.790 735 L CB -0.682 41.091 42.059 -0.477 0.000 0.919 735 L HN 0.127 nan 8.230 nan 0.000 0.443 736 S N -0.463 115.137 115.700 -0.167 0.000 2.368 736 S HA -0.165 4.301 4.470 -0.006 0.000 0.224 736 S C 2.119 176.674 174.600 -0.076 0.000 1.029 736 S CA 1.240 59.378 58.200 -0.102 0.000 0.988 736 S CB -0.318 62.826 63.200 -0.093 0.000 0.838 736 S HN 0.711 nan 8.310 nan 0.000 0.462 737 E N 1.327 121.479 120.200 -0.080 0.000 2.153 737 E HA -0.165 4.181 4.350 -0.006 0.000 0.194 737 E C 1.708 178.283 176.600 -0.041 0.000 0.988 737 E CA 1.557 57.925 56.400 -0.053 0.000 0.811 737 E CB -0.770 28.900 29.700 -0.049 0.000 0.746 737 E HN 0.577 nan 8.360 nan 0.000 0.466 738 E N 0.205 120.378 120.200 -0.045 0.000 2.150 738 E HA -0.076 4.270 4.350 -0.006 0.000 0.193 738 E C 1.869 178.452 176.600 -0.028 0.000 0.985 738 E CA 0.877 57.265 56.400 -0.020 0.000 0.814 738 E CB -0.184 29.527 29.700 0.018 0.000 0.752 738 E HN 0.494 nan 8.360 nan 0.000 0.466 739 I N 0.890 121.438 120.570 -0.037 0.000 2.315 739 I HA -0.202 3.964 4.170 -0.006 0.000 0.248 739 I C 2.425 178.525 176.117 -0.029 0.000 1.117 739 I CA 1.260 62.538 61.300 -0.036 0.000 1.404 739 I CB -0.941 37.035 38.000 -0.040 0.000 1.071 739 I HN 0.392 nan 8.210 nan 0.000 0.419 740 Q N 1.239 121.022 119.800 -0.029 0.000 2.030 740 Q HA -0.233 4.103 4.340 -0.006 0.000 0.204 740 Q C 2.365 178.354 176.000 -0.019 0.000 0.986 740 Q CA 1.836 57.626 55.803 -0.022 0.000 0.843 740 Q CB -0.029 28.696 28.738 -0.021 0.000 0.904 740 Q HN 0.344 nan 8.270 nan 0.000 0.420 741 R N -0.240 120.247 120.500 -0.021 0.000 2.103 741 R HA -0.165 4.172 4.340 -0.006 0.000 0.242 741 R C 2.469 178.756 176.300 -0.022 0.000 1.142 741 R CA 1.997 58.086 56.100 -0.019 0.000 0.960 741 R CB -0.183 30.106 30.300 -0.019 0.000 0.858 741 R HN 0.245 nan 8.270 nan 0.000 0.439 742 R N 0.142 120.625 120.500 -0.030 0.000 2.090 742 R HA -0.026 4.310 4.340 -0.006 0.000 0.228 742 R C 2.268 178.554 176.300 -0.023 0.000 1.110 742 R CA 0.945 57.024 56.100 -0.034 0.000 0.973 742 R CB -0.189 30.083 30.300 -0.047 0.000 0.869 742 R HN 0.176 nan 8.270 nan 0.000 0.440 743 L N 0.503 121.716 121.223 -0.018 0.000 2.093 743 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 743 L C 2.084 178.949 176.870 -0.008 0.000 1.085 743 L CA 1.409 56.242 54.840 -0.010 0.000 0.755 743 L CB -0.276 41.778 42.059 -0.008 0.000 0.904 743 L HN 0.208 nan 8.230 nan 0.000 0.435 744 E N 0.047 120.242 120.200 -0.009 0.000 2.110 744 E HA -0.227 4.119 4.350 -0.006 0.000 0.193 744 E C 2.318 178.915 176.600 -0.005 0.000 0.988 744 E CA 1.091 57.487 56.400 -0.006 0.000 0.804 744 E CB -0.187 29.509 29.700 -0.006 0.000 0.745 744 E HN 0.510 nan 8.360 nan 0.000 0.458 745 A N 0.900 123.715 122.820 -0.009 0.000 1.883 745 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 745 A C 2.351 179.933 177.584 -0.004 0.000 1.186 745 A CA 2.062 54.095 52.037 -0.007 0.000 0.624 745 A CB -0.885 18.106 19.000 -0.016 0.000 0.822 745 A HN 0.222 nan 8.150 nan 0.000 0.444 746 T N -0.829 113.722 114.554 -0.006 0.000 3.085 746 T HA 0.340 4.687 4.350 -0.006 0.000 0.263 746 T C 1.250 175.951 174.700 0.001 0.000 1.127 746 T CA 0.919 63.018 62.100 -0.001 0.000 1.103 746 T CB -0.296 68.571 68.868 -0.002 0.000 0.921 746 T HN 1.610 nan 8.240 nan 0.000 0.510 747 G N 2.189 110.989 108.800 0.000 0.000 2.324 747 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.292 747 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.292 747 G C -0.161 174.740 174.900 0.002 0.000 1.079 747 G CA -0.073 45.028 45.100 0.002 0.000 1.026 747 G HN 0.344 nan 8.290 nan 0.000 0.506 748 M N -1.250 118.351 119.600 0.002 0.000 2.658 748 M HA 0.606 5.082 4.480 -0.006 0.000 0.295 748 M C 0.133 176.435 176.300 0.003 0.000 1.248 748 M CA -0.556 54.746 55.300 0.003 0.000 0.843 748 M CB 2.390 34.992 32.600 0.005 0.000 1.749 748 M HN 0.174 nan 8.290 nan 0.000 0.464 749 K N -0.339 120.064 120.400 0.005 0.000 2.443 749 K HA 0.812 5.129 4.320 -0.006 0.000 0.251 749 K C -0.478 176.127 176.600 0.008 0.000 0.972 749 K CA -0.754 55.536 56.287 0.005 0.000 0.833 749 K CB 2.693 35.196 32.500 0.004 0.000 1.317 749 K HN 0.891 nan 8.250 nan 0.000 0.441 750 G N 0.877 109.683 108.800 0.009 0.000 2.617 750 G HA2 0.268 4.224 3.960 -0.006 0.000 0.306 750 G HA3 0.268 4.224 3.960 -0.006 0.000 0.306 750 G C -0.264 174.644 174.900 0.014 0.000 1.360 750 G CA -0.468 44.641 45.100 0.013 0.000 0.983 750 G HN 0.514 nan 8.290 nan 0.000 0.496 751 K N 0.180 120.589 120.400 0.015 0.000 2.262 751 K HA 0.105 4.421 4.320 -0.006 0.000 0.200 751 K C 1.073 177.684 176.600 0.018 0.000 1.049 751 K CA 0.386 56.682 56.287 0.015 0.000 0.979 751 K CB 0.353 32.861 32.500 0.014 0.000 0.773 751 K HN 0.319 nan 8.250 nan 0.000 0.474 752 R N 1.178 121.691 120.500 0.023 0.000 2.445 752 R HA 0.294 4.630 4.340 -0.006 0.000 0.308 752 R C -1.533 174.789 176.300 0.037 0.000 0.961 752 R CA -0.609 55.508 56.100 0.028 0.000 0.862 752 R CB 0.860 31.176 30.300 0.028 0.000 1.144 752 R HN -0.110 nan 8.270 nan 0.000 0.447 753 L N 2.315 123.561 121.223 0.038 0.000 2.365 753 L HA 0.521 4.857 4.340 -0.006 0.000 0.273 753 L C -0.357 176.550 176.870 0.062 0.000 1.000 753 L CA -0.387 54.483 54.840 0.049 0.000 0.819 753 L CB 2.199 44.278 42.059 0.034 0.000 1.284 753 L HN 0.621 nan 8.230 nan 0.000 0.418 754 T N 3.846 118.458 114.554 0.098 0.000 2.881 754 T HA 0.560 4.907 4.350 -0.006 0.000 0.290 754 T C -0.834 173.964 174.700 0.164 0.000 1.000 754 T CA -0.403 61.763 62.100 0.111 0.000 0.978 754 T CB 1.596 70.516 68.868 0.088 0.000 0.997 754 T HN 0.327 nan 8.240 nan 0.000 0.443 755 L N 3.310 124.608 121.223 0.125 0.000 2.296 755 L HA 0.609 4.946 4.340 -0.006 0.000 0.286 755 L C -0.432 176.524 176.870 0.143 0.000 1.023 755 L CA -0.650 54.273 54.840 0.138 0.000 0.812 755 L CB 1.250 43.371 42.059 0.105 0.000 1.223 755 L HN 0.441 nan 8.230 nan 0.000 0.421 756 K N 5.927 126.436 120.400 0.183 0.000 2.502 756 K HA 0.472 4.788 4.320 -0.006 0.000 0.254 756 K C -1.289 175.395 176.600 0.141 0.000 0.947 756 K CA -0.694 55.680 56.287 0.145 0.000 0.834 756 K CB 1.635 34.226 32.500 0.152 0.000 1.112 756 K HN 0.432 nan 8.250 nan 0.000 0.427 757 I N 5.004 125.643 120.570 0.116 0.000 2.378 757 I HA 0.316 4.482 4.170 -0.006 0.000 0.291 757 I C 0.290 176.445 176.117 0.064 0.000 0.992 757 I CA -0.711 60.657 61.300 0.113 0.000 1.154 757 I CB 1.537 39.637 38.000 0.166 0.000 1.315 757 I HN 0.589 nan 8.210 nan 0.000 0.448 758 M N 5.766 125.386 119.600 0.035 0.000 2.185 758 M HA 0.394 4.871 4.480 -0.006 0.000 0.357 758 M C -0.385 175.911 176.300 -0.006 0.000 1.260 758 M CA -0.310 54.980 55.300 -0.016 0.000 1.124 758 M CB 1.828 34.383 32.600 -0.075 0.000 1.600 758 M HN 0.321 nan 8.290 nan 0.000 0.467 759 V N 4.252 124.156 119.914 -0.015 0.000 2.709 759 V HA 0.406 4.522 4.120 -0.006 0.000 0.308 759 V C -0.391 175.686 176.094 -0.028 0.000 1.062 759 V CA -0.859 61.436 62.300 -0.009 0.000 0.901 759 V CB 2.246 34.075 31.823 0.010 0.000 1.003 759 V HN 0.928 nan 8.190 nan 0.000 0.425 760 R N 4.175 124.655 120.500 -0.033 0.000 2.504 760 R HA 0.268 4.604 4.340 -0.006 0.000 0.291 760 R C 0.225 176.496 176.300 -0.049 0.000 0.974 760 R CA 0.658 56.730 56.100 -0.046 0.000 1.077 760 R CB 0.207 30.479 30.300 -0.047 0.000 0.926 760 R HN 0.855 nan 8.270 nan 0.000 0.407 761 K N 5.500 125.859 120.400 -0.070 0.000 2.448 761 K HA 0.150 4.467 4.320 -0.006 0.000 0.278 761 K C -2.376 174.189 176.600 -0.058 0.000 1.009 761 K CA -1.288 54.959 56.287 -0.066 0.000 0.995 761 K CB -0.342 32.096 32.500 -0.104 0.000 0.917 761 K HN 0.538 nan 8.250 nan 0.000 0.481 762 P HA 0.229 nan 4.420 nan 0.000 0.266 762 P C 1.011 178.293 177.300 -0.030 0.000 1.215 762 P CA 1.448 64.531 63.100 -0.027 0.000 0.763 762 P CB 0.884 32.575 31.700 -0.015 0.000 0.806 763 G N 2.309 111.089 108.800 -0.032 0.000 2.284 763 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.216 763 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.216 763 G C 0.467 175.340 174.900 -0.045 0.000 1.009 763 G CA -0.057 45.025 45.100 -0.030 0.000 0.625 763 G HN 0.817 nan 8.290 nan 0.000 0.501 764 A N 1.538 124.314 122.820 -0.073 0.000 2.466 764 A HA 0.604 4.920 4.320 -0.006 0.000 0.238 764 A C -1.606 175.941 177.584 -0.063 0.000 1.074 764 A CA -0.009 51.972 52.037 -0.094 0.000 0.774 764 A CB -0.173 18.744 19.000 -0.140 0.000 1.015 764 A HN 0.267 nan 8.150 nan 0.000 0.498 765 P HA 0.215 nan 4.420 nan 0.000 0.271 765 P C 0.810 178.082 177.300 -0.046 0.000 1.216 765 P CA -0.365 62.711 63.100 -0.041 0.000 0.771 765 P CB 0.725 32.406 31.700 -0.032 0.000 0.864 766 V N 1.159 121.048 119.914 -0.042 0.000 2.515 766 V HA -0.162 3.954 4.120 -0.006 0.000 0.250 766 V C 1.124 177.184 176.094 -0.057 0.000 1.058 766 V CA 1.712 63.983 62.300 -0.049 0.000 1.064 766 V CB -0.890 30.908 31.823 -0.042 0.000 0.675 766 V HN 0.570 nan 8.190 nan 0.000 0.461 767 E N 1.437 121.610 120.200 -0.045 0.000 2.089 767 E HA 0.232 4.578 4.350 -0.006 0.000 0.284 767 E C 0.205 176.780 176.600 -0.043 0.000 1.023 767 E CA -0.238 56.136 56.400 -0.043 0.000 0.819 767 E CB 0.560 30.247 29.700 -0.022 0.000 1.076 767 E HN 0.545 nan 8.360 nan 0.000 0.396 768 T N 1.465 115.981 114.554 -0.064 0.000 2.918 768 T HA 0.382 4.729 4.350 -0.006 0.000 0.302 768 T C 1.300 175.977 174.700 -0.038 0.000 1.045 768 T CA -0.201 61.862 62.100 -0.062 0.000 1.114 768 T CB 1.736 70.541 68.868 -0.104 0.000 0.965 768 T HN 0.414 nan 8.240 nan 0.000 0.540 769 A N 1.932 124.735 122.820 -0.028 0.000 1.902 769 A HA 0.029 4.346 4.320 -0.006 0.000 0.217 769 A C 1.281 178.835 177.584 -0.049 0.000 1.181 769 A CA 1.005 53.027 52.037 -0.025 0.000 0.623 769 A CB -0.385 18.610 19.000 -0.009 0.000 0.818 769 A HN 0.843 nan 8.150 nan 0.000 0.443 770 K N -0.565 119.799 120.400 -0.060 0.000 2.174 770 K HA 0.318 4.634 4.320 -0.006 0.000 0.275 770 K C -1.043 175.567 176.600 0.018 0.000 1.015 770 K CA -0.758 55.501 56.287 -0.047 0.000 0.933 770 K CB 0.408 32.887 32.500 -0.036 0.000 1.025 770 K HN 0.152 nan 8.250 nan 0.000 0.463 771 F N 3.309 123.235 119.950 -0.040 0.000 2.506 771 F HA 0.236 4.760 4.527 -0.005 0.000 0.371 771 F C 1.094 176.835 175.800 -0.099 0.000 1.078 771 F CA 1.254 59.228 58.000 -0.042 0.000 1.195 771 F CB 0.285 39.287 39.000 0.003 0.000 1.099 771 F HN 0.892 nan 8.300 nan 0.000 0.548 772 G N 3.571 111.782 108.800 -0.982 0.000 2.179 772 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.260 772 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.260 772 G C 0.597 174.884 174.900 -1.022 0.000 0.977 772 G CA -0.004 44.374 45.100 -1.203 0.000 0.641 772 G HN 1.262 nan 8.290 nan 0.000 0.533 773 G N -0.718 107.774 108.800 -0.513 0.000 2.606 773 G HA2 0.508 4.464 3.960 -0.006 0.000 0.252 773 G HA3 0.508 4.464 3.960 -0.006 0.000 0.252 773 G C 0.676 175.410 174.900 -0.278 0.000 1.206 773 G CA 0.507 45.414 45.100 -0.320 0.000 0.861 773 G HN 0.985 nan 8.290 nan 0.000 0.561 774 H N -0.686 118.338 119.070 -0.076 0.000 2.529 774 H HA 0.315 4.867 4.556 -0.005 0.000 0.277 774 H C 1.549 176.835 175.328 -0.070 0.000 0.999 774 H CA 0.124 56.120 56.048 -0.086 0.000 1.256 774 H CB -0.590 29.152 29.762 -0.033 0.000 1.402 774 H HN 1.169 nan 8.280 nan 0.000 0.566 775 G N 0.844 109.710 108.800 0.110 0.000 2.601 775 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.252 775 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.252 775 G C -0.245 174.776 174.900 0.201 0.000 1.294 775 G CA -0.076 45.086 45.100 0.103 0.000 0.912 775 G HN 0.466 nan 8.290 nan 0.000 0.574 776 I N 0.720 121.295 120.570 0.008 0.000 2.416 776 I HA 0.436 4.603 4.170 -0.006 0.000 0.288 776 I C 0.677 176.733 176.117 -0.102 0.000 1.051 776 I CA -0.255 60.977 61.300 -0.115 0.000 1.375 776 I CB 0.482 38.230 38.000 -0.420 0.000 1.407 776 I HN 0.617 nan 8.210 nan 0.000 0.516 777 C N 4.246 123.498 119.300 -0.080 0.000 3.080 777 C HA 0.453 4.910 4.460 -0.006 0.000 0.307 777 C C -0.526 174.438 174.990 -0.044 0.000 1.311 777 C CA -0.850 58.124 59.018 -0.073 0.000 1.533 777 C CB 2.216 29.889 27.740 -0.111 0.000 1.970 777 C HN 0.644 nan 8.230 nan 0.000 0.467 778 D N 1.309 121.690 120.400 -0.032 0.000 2.268 778 D HA 0.364 5.000 4.640 -0.006 0.000 0.249 778 D C -0.873 175.417 176.300 -0.016 0.000 1.008 778 D CA -0.186 53.808 54.000 -0.011 0.000 0.939 778 D CB 1.115 41.914 40.800 -0.002 0.000 1.170 778 D HN 0.462 nan 8.370 nan 0.000 0.468 779 N N 0.456 119.153 118.700 -0.005 0.000 2.443 779 N HA 0.499 5.236 4.740 -0.006 0.000 0.295 779 N C -0.432 175.085 175.510 0.013 0.000 1.076 779 N CA -0.334 52.717 53.050 0.002 0.000 0.919 779 N CB 1.782 40.270 38.487 0.001 0.000 1.176 779 N HN 0.287 nan 8.380 nan 0.000 0.487 780 I N 0.460 121.045 120.570 0.025 0.000 2.545 780 I HA 0.709 4.876 4.170 -0.006 0.000 0.292 780 I C -0.420 175.722 176.117 0.042 0.000 1.040 780 I CA -0.989 60.329 61.300 0.030 0.000 1.068 780 I CB 2.018 40.038 38.000 0.034 0.000 1.251 780 I HN 0.419 nan 8.210 nan 0.000 0.424 781 A N 5.682 128.522 122.820 0.033 0.000 2.498 781 A HA 0.954 5.271 4.320 -0.006 0.000 0.298 781 A C -1.052 176.553 177.584 0.035 0.000 1.075 781 A CA -0.747 51.311 52.037 0.035 0.000 0.714 781 A CB 2.098 21.104 19.000 0.010 0.000 1.299 781 A HN 0.609 nan 8.150 nan 0.000 0.407 782 R N 0.128 120.655 120.500 0.045 0.000 2.771 782 R HA 0.815 5.151 4.340 -0.006 0.000 0.274 782 R C -1.382 174.940 176.300 0.037 0.000 0.987 782 R CA -0.457 55.666 56.100 0.039 0.000 0.908 782 R CB 1.974 32.302 30.300 0.046 0.000 1.213 782 R HN 0.751 nan 8.270 nan 0.000 0.468 783 T N 0.812 115.384 114.554 0.029 0.000 2.886 783 T HA 0.526 4.872 4.350 -0.006 0.000 0.292 783 T C -0.375 174.340 174.700 0.026 0.000 1.012 783 T CA -0.719 61.398 62.100 0.029 0.000 0.982 783 T CB 1.878 70.758 68.868 0.020 0.000 1.018 783 T HN 0.426 nan 8.240 nan 0.000 0.451 784 V N 0.149 120.080 119.914 0.028 0.000 3.001 784 V HA 0.934 5.051 4.120 -0.006 0.000 0.314 784 V C -0.471 175.635 176.094 0.021 0.000 1.099 784 V CA -0.782 61.531 62.300 0.023 0.000 0.989 784 V CB 2.052 33.888 31.823 0.022 0.000 1.040 784 V HN 0.822 nan 8.190 nan 0.000 0.434 785 T N 3.884 118.449 114.554 0.018 0.000 2.856 785 T HA 0.743 5.089 4.350 -0.006 0.000 0.283 785 T C -0.414 174.295 174.700 0.014 0.000 1.008 785 T CA -0.373 61.736 62.100 0.016 0.000 0.997 785 T CB 1.453 70.330 68.868 0.014 0.000 0.992 785 T HN 0.667 nan 8.240 nan 0.000 0.454 786 L N 1.486 122.717 121.223 0.013 0.000 2.332 786 L HA 0.446 4.783 4.340 -0.006 0.000 0.269 786 L C 1.459 178.335 176.870 0.010 0.000 1.016 786 L CA -0.773 54.074 54.840 0.011 0.000 0.809 786 L CB 1.102 43.167 42.059 0.010 0.000 1.280 786 L HN 0.599 nan 8.230 nan 0.000 0.447 787 D N -0.381 120.024 120.400 0.009 0.000 2.144 787 D HA -0.089 4.548 4.640 -0.006 0.000 0.200 787 D C 0.125 176.429 176.300 0.007 0.000 0.978 787 D CA 1.506 55.511 54.000 0.008 0.000 0.833 787 D CB 0.503 41.308 40.800 0.007 0.000 0.961 787 D HN 0.352 nan 8.370 nan 0.000 0.470 788 Q N -0.465 119.340 119.800 0.007 0.000 2.372 788 Q HA 0.598 4.934 4.340 -0.006 0.000 0.273 788 Q C -1.032 174.972 176.000 0.007 0.000 1.078 788 Q CA -0.979 54.828 55.803 0.007 0.000 0.806 788 Q CB 2.300 31.042 28.738 0.006 0.000 1.332 788 Q HN 0.146 nan 8.270 nan 0.000 0.435 789 A N 1.500 124.324 122.820 0.007 0.000 2.531 789 A HA 0.346 4.663 4.320 -0.006 0.000 0.236 789 A C 0.080 177.667 177.584 0.005 0.000 1.062 789 A CA 0.689 52.730 52.037 0.007 0.000 0.760 789 A CB 0.502 19.506 19.000 0.007 0.000 0.995 789 A HN 0.579 nan 8.150 nan 0.000 0.501 790 T N -0.653 113.904 114.554 0.005 0.000 2.864 790 T HA 0.545 4.892 4.350 -0.006 0.000 0.299 790 T C -0.579 174.121 174.700 0.000 0.000 1.166 790 T CA 0.089 62.191 62.100 0.002 0.000 1.007 790 T CB 1.414 70.283 68.868 0.002 0.000 1.219 790 T HN 0.764 nan 8.240 nan 0.000 0.506 791 D N 0.913 121.312 120.400 -0.002 0.000 2.516 791 D HA 0.069 4.706 4.640 -0.006 0.000 0.241 791 D C 0.088 176.383 176.300 -0.008 0.000 1.246 791 D CA -0.375 53.622 54.000 -0.005 0.000 0.808 791 D CB -0.098 40.699 40.800 -0.004 0.000 1.147 791 D HN 0.344 nan 8.370 nan 0.000 0.527 792 N N 1.435 120.131 118.700 -0.007 0.000 2.452 792 N HA 0.163 4.900 4.740 -0.006 0.000 0.266 792 N C 1.035 176.537 175.510 -0.014 0.000 1.209 792 N CA 0.409 53.453 53.050 -0.009 0.000 0.929 792 N CB 1.619 40.102 38.487 -0.006 0.000 1.063 792 N HN 0.136 nan 8.380 nan 0.000 0.472 793 A N 4.507 127.316 122.820 -0.018 0.000 1.968 793 A HA -0.094 4.223 4.320 -0.006 0.000 0.217 793 A C 2.241 179.809 177.584 -0.027 0.000 1.169 793 A CA 2.006 54.027 52.037 -0.027 0.000 0.638 793 A CB -0.783 18.198 19.000 -0.032 0.000 0.812 793 A HN 0.775 nan 8.150 nan 0.000 0.446 794 K N 0.281 120.669 120.400 -0.020 0.000 2.032 794 K HA -0.040 4.276 4.320 -0.006 0.000 0.209 794 K C 1.873 178.465 176.600 -0.014 0.000 1.048 794 K CA 1.721 57.997 56.287 -0.017 0.000 0.927 794 K CB -1.040 31.453 32.500 -0.011 0.000 0.712 794 K HN 0.536 nan 8.250 nan 0.000 0.441 795 I N 0.128 120.692 120.570 -0.010 0.000 2.252 795 I HA -0.174 3.992 4.170 -0.006 0.000 0.245 795 I C 2.523 178.635 176.117 -0.009 0.000 1.102 795 I CA 1.272 62.568 61.300 -0.006 0.000 1.385 795 I CB -0.144 37.854 38.000 -0.002 0.000 1.064 795 I HN 0.253 nan 8.210 nan 0.000 0.414 796 I N 0.451 121.012 120.570 -0.014 0.000 2.226 796 I HA -0.199 3.968 4.170 -0.006 0.000 0.245 796 I C 2.662 178.761 176.117 -0.030 0.000 1.100 796 I CA 1.448 62.737 61.300 -0.018 0.000 1.374 796 I CB -0.939 37.048 38.000 -0.020 0.000 1.057 796 I HN 0.251 nan 8.210 nan 0.000 0.413 797 G N 1.105 109.882 108.800 -0.038 0.000 2.514 797 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.217 797 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.217 797 G C 1.660 176.534 174.900 -0.044 0.000 1.198 797 G CA 1.291 46.359 45.100 -0.053 0.000 0.780 797 G HN 0.223 nan 8.290 nan 0.000 0.565 798 K N 0.920 121.306 120.400 -0.024 0.000 2.063 798 K HA 0.095 4.411 4.320 -0.006 0.000 0.208 798 K C 2.679 179.273 176.600 -0.010 0.000 1.048 798 K CA 1.588 57.869 56.287 -0.010 0.000 0.928 798 K CB -0.591 31.911 32.500 0.003 0.000 0.713 798 K HN 0.214 nan 8.250 nan 0.000 0.442 799 A N 0.206 123.020 122.820 -0.009 0.000 1.969 799 A HA -0.123 4.193 4.320 -0.006 0.000 0.218 799 A C 2.021 179.598 177.584 -0.012 0.000 1.169 799 A CA 1.535 53.570 52.037 -0.003 0.000 0.635 799 A CB -0.436 18.566 19.000 0.003 0.000 0.810 799 A HN 0.271 nan 8.150 nan 0.000 0.445 800 M N -0.276 119.307 119.600 -0.029 0.000 2.132 800 M HA -0.041 4.435 4.480 -0.006 0.000 0.263 800 M C 2.129 178.388 176.300 -0.069 0.000 1.065 800 M CA 1.208 56.483 55.300 -0.043 0.000 1.122 800 M CB -1.368 31.188 32.600 -0.073 0.000 1.365 800 M HN 0.395 nan 8.290 nan 0.000 0.411 801 L N -0.002 121.157 121.223 -0.108 0.000 2.079 801 L HA -0.264 4.073 4.340 -0.006 0.000 0.210 801 L C 2.192 178.848 176.870 -0.357 0.000 1.081 801 L CA 1.067 55.778 54.840 -0.215 0.000 0.752 801 L CB -0.966 41.028 42.059 -0.108 0.000 0.896 801 L HN 0.366 nan 8.230 nan 0.000 0.433 802 N N -0.023 118.611 118.700 -0.110 0.000 2.142 802 N HA -0.127 4.609 4.740 -0.006 0.000 0.186 802 N C 1.896 177.405 175.510 -0.002 0.000 1.023 802 N CA 1.318 54.360 53.050 -0.013 0.000 0.852 802 N CB -0.145 38.366 38.487 0.039 0.000 0.998 802 N HN 0.315 nan 8.380 nan 0.000 0.424 803 M N -0.651 118.954 119.600 0.008 0.000 2.229 803 M HA -0.085 4.391 4.480 -0.006 0.000 0.264 803 M C 1.727 178.071 176.300 0.073 0.000 1.063 803 M CA 0.932 56.258 55.300 0.043 0.000 1.114 803 M CB -0.166 32.467 32.600 0.055 0.000 1.387 803 M HN 0.003 nan 8.290 nan 0.000 0.420 804 F N 0.506 120.367 119.950 -0.148 0.000 2.102 804 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 804 F C 2.140 177.899 175.800 -0.069 0.000 1.105 804 F CA 1.891 59.806 58.000 -0.141 0.000 1.239 804 F CB -0.678 38.184 39.000 -0.231 0.000 0.991 804 F HN 0.204 nan 8.300 nan 0.000 0.474 805 H N -1.557 117.506 119.070 -0.012 0.000 2.456 805 H HA -0.105 4.448 4.556 -0.006 0.000 0.296 805 H C 2.123 177.386 175.328 -0.109 0.000 1.079 805 H CA 1.404 57.383 56.048 -0.116 0.000 1.322 805 H CB -0.297 29.451 29.762 -0.022 0.000 1.388 805 H HN 0.344 nan 8.280 nan 0.000 0.538 806 T N -1.543 113.033 114.554 0.038 0.000 3.118 806 T HA 0.023 4.370 4.350 -0.006 0.000 0.260 806 T C 0.746 175.428 174.700 -0.030 0.000 1.139 806 T CA 0.086 62.192 62.100 0.010 0.000 1.085 806 T CB -0.085 68.797 68.868 0.023 0.000 0.934 806 T HN 0.101 nan 8.240 nan 0.000 0.518 807 M N 1.897 121.450 119.600 -0.079 0.000 2.249 807 M HA 0.524 5.001 4.480 -0.006 0.000 0.351 807 M C 0.241 176.460 176.300 -0.135 0.000 1.180 807 M CA -0.453 54.789 55.300 -0.097 0.000 1.127 807 M CB 1.127 33.667 32.600 -0.102 0.000 1.546 807 M HN 0.174 nan 8.290 nan 0.000 0.461 808 K N 4.169 124.518 120.400 -0.086 0.000 2.265 808 K HA 0.766 5.083 4.320 -0.006 0.000 0.267 808 K C -1.243 175.316 176.600 -0.069 0.000 0.994 808 K CA -0.626 55.612 56.287 -0.082 0.000 0.860 808 K CB 0.634 33.104 32.500 -0.051 0.000 1.099 808 K HN 0.679 nan 8.250 nan 0.000 0.448 809 L N -1.776 119.399 121.223 -0.080 0.000 2.789 809 L HA 0.460 4.797 4.340 -0.006 0.000 0.258 809 L C -0.812 176.033 176.870 -0.041 0.000 0.966 809 L CA -1.027 53.785 54.840 -0.047 0.000 0.916 809 L CB 1.549 43.593 42.059 -0.026 0.000 1.475 809 L HN 0.584 nan 8.230 nan 0.000 0.418 810 N N 1.099 119.790 118.700 -0.015 0.000 2.518 810 N HA 0.337 5.074 4.740 -0.006 0.000 0.283 810 N C 0.552 176.080 175.510 0.030 0.000 1.119 810 N CA -0.638 52.411 53.050 -0.002 0.000 0.983 810 N CB 1.170 39.655 38.487 -0.004 0.000 1.139 810 N HN 0.721 nan 8.380 nan 0.000 0.465 811 I N 1.687 122.289 120.570 0.053 0.000 2.361 811 I HA -0.213 3.953 4.170 -0.006 0.000 0.251 811 I C 2.353 178.536 176.117 0.112 0.000 1.133 811 I CA 1.184 62.558 61.300 0.123 0.000 1.413 811 I CB -1.455 36.627 38.000 0.137 0.000 1.073 811 I HN 0.556 nan 8.210 nan 0.000 0.424 812 S N -0.429 115.303 115.700 0.053 0.000 2.607 812 S HA -0.055 4.411 4.470 -0.006 0.000 0.224 812 S C 1.161 175.751 174.600 -0.016 0.000 0.969 812 S CA 0.492 58.700 58.200 0.013 0.000 0.927 812 S CB -0.225 62.974 63.200 -0.001 0.000 0.772 812 S HN 0.334 nan 8.310 nan 0.000 0.533 813 D N 0.922 121.322 120.400 0.000 0.000 2.349 813 D HA 0.268 4.905 4.640 -0.006 0.000 0.214 813 D C 0.192 176.484 176.300 -0.014 0.000 1.063 813 D CA 0.110 54.100 54.000 -0.016 0.000 0.847 813 D CB 0.001 40.794 40.800 -0.011 0.000 0.933 813 D HN 0.472 nan 8.370 nan 0.000 0.513 814 M N 0.495 120.102 119.600 0.013 0.000 2.238 814 M HA 0.091 4.568 4.480 -0.006 0.000 0.350 814 M C 1.219 177.463 176.300 -0.093 0.000 1.321 814 M CA 0.546 55.857 55.300 0.018 0.000 1.097 814 M CB 1.111 33.795 32.600 0.141 0.000 1.713 814 M HN -0.315 nan 8.290 nan 0.000 0.455 815 R N 1.475 121.928 120.500 -0.078 0.000 2.556 815 R HA 0.366 4.703 4.340 -0.006 0.000 0.276 815 R C 0.094 176.346 176.300 -0.081 0.000 0.931 815 R CA 0.006 56.045 56.100 -0.102 0.000 1.061 815 R CB 1.403 31.683 30.300 -0.033 0.000 1.432 815 R HN 0.907 nan 8.270 nan 0.000 0.547 816 G N -0.064 108.703 108.800 -0.056 0.000 2.632 816 G HA2 0.432 4.389 3.960 -0.006 0.000 0.292 816 G HA3 0.432 4.389 3.960 -0.006 0.000 0.292 816 G C -1.933 172.986 174.900 0.031 0.000 1.465 816 G CA -0.312 44.775 45.100 -0.022 0.000 0.824 816 G HN -0.040 nan 8.290 nan 0.000 0.509 817 V N -0.014 119.942 119.914 0.071 0.000 2.817 817 V HA 0.931 5.048 4.120 -0.006 0.000 0.303 817 V C -0.309 175.879 176.094 0.157 0.000 1.151 817 V CA 0.512 62.895 62.300 0.138 0.000 0.929 817 V CB 1.756 33.699 31.823 0.200 0.000 1.030 817 V HN 1.880 nan 8.190 nan 0.000 0.427 818 G N 6.123 115.015 108.800 0.153 0.000 2.638 818 G HA2 0.713 4.670 3.960 -0.006 0.000 0.302 818 G HA3 0.713 4.670 3.960 -0.006 0.000 0.302 818 G C -1.359 173.556 174.900 0.025 0.000 1.365 818 G CA -0.724 44.419 45.100 0.072 0.000 0.987 818 G HN 0.844 nan 8.290 nan 0.000 0.495 819 I N 1.126 121.614 120.570 -0.135 0.000 2.412 819 I HA 0.398 4.565 4.170 -0.006 0.000 0.296 819 I C -0.772 175.165 176.117 -0.299 0.000 0.987 819 I CA -0.891 60.358 61.300 -0.085 0.000 1.180 819 I CB 1.934 39.903 38.000 -0.051 0.000 1.340 819 I HN 0.435 nan 8.210 nan 0.000 0.455 820 H N 3.994 123.085 119.070 0.035 0.000 2.744 820 H HA 0.492 5.044 4.556 -0.006 0.000 0.339 820 H C -0.702 174.640 175.328 0.024 0.000 1.004 820 H CA -0.716 55.352 56.048 0.033 0.000 1.257 820 H CB 2.022 31.806 29.762 0.038 0.000 1.552 820 H HN 0.389 nan 8.280 nan 0.000 0.522 821 V N 1.898 121.874 119.914 0.103 0.000 2.513 821 V HA 0.713 4.830 4.120 -0.006 0.000 0.299 821 V C -0.531 175.602 176.094 0.065 0.000 1.035 821 V CA -0.441 61.900 62.300 0.068 0.000 0.889 821 V CB 1.429 33.272 31.823 0.033 0.000 0.988 821 V HN 1.054 nan 8.190 nan 0.000 0.440 822 N N 2.357 121.089 118.700 0.052 0.000 3.479 822 N HA 0.468 5.204 4.740 -0.006 0.000 0.336 822 N C -1.044 174.484 175.510 0.030 0.000 1.623 822 N CA -1.007 52.067 53.050 0.041 0.000 0.759 822 N CB 0.470 38.983 38.487 0.042 0.000 2.016 822 N HN 0.666 nan 8.380 nan 0.000 0.637 823 Q N -0.108 119.707 119.800 0.025 0.000 2.453 823 Q HA -0.163 4.173 4.340 -0.006 0.000 0.330 823 Q C -1.063 174.948 176.000 0.018 0.000 1.417 823 Q CA 0.294 56.109 55.803 0.020 0.000 0.902 823 Q CB -1.626 27.123 28.738 0.018 0.000 1.154 823 Q HN 0.439 nan 8.270 nan 0.000 0.395 824 L N 0.150 121.384 121.223 0.018 0.000 2.397 824 L HA 0.556 4.893 4.340 -0.006 0.000 0.271 824 L C 0.698 177.576 176.870 0.013 0.000 1.148 824 L CA -0.042 54.808 54.840 0.016 0.000 0.825 824 L CB 0.708 42.777 42.059 0.016 0.000 1.117 824 L HN 0.298 nan 8.230 nan 0.000 0.456 825 V N 4.237 124.157 119.914 0.010 0.000 2.409 825 V HA 0.480 4.596 4.120 -0.006 0.000 0.290 825 V C -2.207 173.892 176.094 0.007 0.000 1.017 825 V CA -2.068 60.237 62.300 0.009 0.000 0.841 825 V CB 1.440 33.268 31.823 0.008 0.000 1.003 825 V HN 0.419 nan 8.190 nan 0.000 0.426 826 P HA 0.095 nan 4.420 nan 0.000 0.264 826 P C 0.104 177.407 177.300 0.005 0.000 1.179 826 P CA 0.667 63.770 63.100 0.006 0.000 0.763 826 P CB 0.855 32.559 31.700 0.006 0.000 0.806 827 T N 0.000 114.556 114.554 0.004 0.000 3.816 827 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 827 T CA 0.000 62.102 62.100 0.003 0.000 1.349 827 T CB 0.000 68.870 68.868 0.003 0.000 0.612 827 T HN 0.000 nan 8.240 nan 0.000 0.658