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_B DATA FIRST_RESID 344 DATA SEQUENCE SDCNFISNFY SHSRLHHISM WKCELTEFVN TLQRQSNGIF PGREKLKKMX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQSCIMHVD MDCFFVSVGI RNRPDLKGKP DATA SEQUENCE VAVTSNRGTG RAPLRPGANP QLEWQYYQNK XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXANGIDSVL SRAEIASCSY EARQLGIKNG MFFGHAKQLC PNLQAVPYDF DATA SEQUENCE HAYKEVAQTL YETLASYTHN IEAVSCDEAL VDITEILAET KLTPDEFANA DATA SEQUENCE VRMEIKDQTK CAASVGIGSN ILLARMATRK AKPDGQYHLK PEEVDDFIRG DATA SEQUENCE QLVTNLPGVG HSMESKLASL GIKTCGDLQY MTMAKLQKEF GPKTGQMLYR DATA SEQUENCE FCRGLDDRPV RTEKERKSVS AEINYGIRFT QPKEAEAFLL SLSEEIQRRL DATA SEQUENCE EATGMKGKRL TLKIMVRKPG APVETAKFGG HGICDNIART VTLDQATDNA DATA SEQUENCE KIIGKAMLNM FHTMKLNISD MRGVGIHVNQ LVPTN 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 344 S HA 0.000 nan 4.470 nan 0.000 0.327 344 S C 0.000 174.701 174.600 0.169 0.000 1.055 344 S CA 0.000 58.268 58.200 0.114 0.000 1.107 344 S CB 0.000 63.264 63.200 0.106 0.000 0.593 345 D N -0.308 120.196 120.400 0.173 0.000 2.333 345 D HA 0.347 4.989 4.640 0.003 0.000 0.208 345 D C 1.970 178.441 176.300 0.284 0.000 0.984 345 D CA 2.075 56.239 54.000 0.272 0.000 0.873 345 D CB -0.870 40.094 40.800 0.273 0.000 0.935 345 D HN 1.397 nan 8.370 nan 0.000 0.521 346 C N 0.819 120.221 119.300 0.170 0.000 2.475 346 C HA 0.297 4.759 4.460 0.003 0.000 0.279 346 C C 2.839 177.919 174.990 0.149 0.000 1.322 346 C CA 2.247 61.341 59.018 0.126 0.000 1.734 346 C CB -1.110 26.674 27.740 0.072 0.000 2.005 346 C HN 0.602 nan 8.230 nan 0.000 0.495 347 N N -0.114 118.684 118.700 0.163 0.000 2.270 347 N HA -0.064 4.677 4.740 0.003 0.000 0.181 347 N C 1.730 177.358 175.510 0.197 0.000 1.016 347 N CA 1.264 54.407 53.050 0.155 0.000 0.870 347 N CB -0.810 37.758 38.487 0.135 0.000 0.979 347 N HN 0.708 nan 8.380 nan 0.000 0.431 348 F N 0.847 120.870 119.950 0.122 0.000 2.134 348 F HA 0.018 4.547 4.527 0.003 0.000 0.299 348 F C 2.042 177.932 175.800 0.150 0.000 1.097 348 F CA 1.298 59.378 58.000 0.133 0.000 1.264 348 F CB -0.115 38.963 39.000 0.130 0.000 1.001 348 F HN 0.235 nan 8.300 nan 0.000 0.479 349 I N -0.521 120.156 120.570 0.179 0.000 2.179 349 I HA -0.314 3.858 4.170 0.003 0.000 0.242 349 I C 2.548 178.669 176.117 0.008 0.000 1.088 349 I CA 1.480 62.806 61.300 0.043 0.000 1.357 349 I CB -0.739 37.359 38.000 0.164 0.000 1.051 349 I HN 0.082 nan 8.210 nan 0.000 0.409 350 S N 0.611 116.361 115.700 0.084 0.000 2.359 350 S HA -0.243 4.228 4.470 0.003 0.000 0.224 350 S C 1.809 176.440 174.600 0.050 0.000 1.035 350 S CA 2.024 60.275 58.200 0.084 0.000 1.018 350 S CB -0.513 62.736 63.200 0.080 0.000 0.876 350 S HN 0.442 nan 8.310 nan 0.000 0.448 351 N N 0.615 119.342 118.700 0.046 0.000 2.104 351 N HA -0.113 4.629 4.740 0.003 0.000 0.190 351 N C 1.480 177.050 175.510 0.100 0.000 1.024 351 N CA 1.345 54.456 53.050 0.102 0.000 0.853 351 N CB -0.379 38.166 38.487 0.096 0.000 1.008 351 N HN 0.379 nan 8.380 nan 0.000 0.424 352 F N 0.032 119.808 119.950 -0.289 0.000 2.075 352 F HA -0.142 4.387 4.527 0.003 0.000 0.297 352 F C 1.670 177.333 175.800 -0.228 0.000 1.113 352 F CA 1.379 59.157 58.000 -0.370 0.000 1.218 352 F CB -0.834 37.727 39.000 -0.732 0.000 0.984 352 F HN 0.042 nan 8.300 nan 0.000 0.472 353 Y N 1.058 121.128 120.300 -0.384 0.000 2.165 353 Y HA -0.225 4.326 4.550 0.003 0.000 0.286 353 Y C 3.107 178.736 175.900 -0.452 0.000 1.155 353 Y CA 1.503 59.208 58.100 -0.658 0.000 1.164 353 Y CB -1.550 36.473 38.460 -0.729 0.000 0.978 353 Y HN 0.282 nan 8.280 nan 0.000 0.513 354 S N -1.386 114.272 115.700 -0.069 0.000 2.474 354 S HA -0.174 4.298 4.470 0.003 0.000 0.235 354 S C 1.319 175.857 174.600 -0.102 0.000 0.997 354 S CA 1.440 59.646 58.200 0.010 0.000 0.949 354 S CB -0.653 62.529 63.200 -0.030 0.000 0.766 354 S HN 0.593 nan 8.310 nan 0.000 0.517 355 H N 0.528 119.547 119.070 -0.084 0.000 2.592 355 H HA 0.408 4.966 4.556 0.003 0.000 0.265 355 H C 0.612 175.804 175.328 -0.226 0.000 0.955 355 H CA 0.467 56.483 56.048 -0.053 0.000 1.175 355 H CB 0.331 30.042 29.762 -0.084 0.000 1.433 355 H HN 0.358 nan 8.280 nan 0.000 0.537 356 S N 1.585 117.067 115.700 -0.363 0.000 2.416 356 S HA 0.045 4.517 4.470 0.003 0.000 0.287 356 S C 1.639 176.043 174.600 -0.325 0.000 1.139 356 S CA -0.738 57.200 58.200 -0.435 0.000 1.058 356 S CB 0.307 63.065 63.200 -0.737 0.000 0.967 356 S HN 0.557 nan 8.310 nan 0.000 0.495 357 R N 5.109 125.468 120.500 -0.235 0.000 2.081 357 R HA -0.057 4.285 4.340 0.003 0.000 0.235 357 R C 1.455 177.721 176.300 -0.057 0.000 1.131 357 R CA 1.367 57.412 56.100 -0.092 0.000 0.960 357 R CB -0.669 29.790 30.300 0.265 0.000 0.856 357 R HN 0.634 nan 8.270 nan 0.000 0.436 358 L N 0.537 121.745 121.223 -0.025 0.000 2.017 358 L HA -0.182 4.160 4.340 0.003 0.000 0.208 358 L C 2.908 179.732 176.870 -0.076 0.000 1.073 358 L CA 1.977 56.813 54.840 -0.006 0.000 0.745 358 L CB -0.892 41.203 42.059 0.060 0.000 0.894 358 L HN 0.358 nan 8.230 nan 0.000 0.432 359 H N -0.498 118.475 119.070 -0.161 0.000 2.319 359 H HA -0.247 4.311 4.556 0.003 0.000 0.297 359 H C 2.248 177.286 175.328 -0.484 0.000 1.097 359 H CA 2.364 58.263 56.048 -0.250 0.000 1.285 359 H CB -0.119 29.520 29.762 -0.205 0.000 1.368 359 H HN 0.340 nan 8.280 nan 0.000 0.495 360 H N -0.423 118.205 119.070 -0.737 0.000 2.326 360 H HA -0.061 4.497 4.556 0.003 0.000 0.301 360 H C 2.508 177.016 175.328 -1.366 0.000 1.081 360 H CA 1.909 57.217 56.048 -1.233 0.000 1.334 360 H CB -0.266 28.651 29.762 -1.408 0.000 1.385 360 H HN 0.641 nan 8.280 nan 0.000 0.504 361 I N -1.972 118.235 120.570 -0.605 0.000 2.493 361 I HA -0.151 4.020 4.170 0.003 0.000 0.254 361 I C 1.781 177.783 176.117 -0.193 0.000 1.160 361 I CA 1.386 62.538 61.300 -0.247 0.000 1.445 361 I CB -0.185 37.861 38.000 0.077 0.000 1.086 361 I HN 0.006 nan 8.210 nan 0.000 0.433 362 S N 1.281 116.813 115.700 -0.278 0.000 2.387 362 S HA 0.006 4.478 4.470 0.003 0.000 0.226 362 S C 2.012 176.461 174.600 -0.252 0.000 1.026 362 S CA 1.358 59.435 58.200 -0.205 0.000 0.972 362 S CB -0.198 62.892 63.200 -0.184 0.000 0.814 362 S HN 0.392 nan 8.310 nan 0.000 0.477 363 M N 0.191 119.505 119.600 -0.477 0.000 2.117 363 M HA -0.074 4.408 4.480 0.003 0.000 0.262 363 M C 1.756 177.998 176.300 -0.096 0.000 1.065 363 M CA 1.231 56.301 55.300 -0.383 0.000 1.114 363 M CB -1.241 30.996 32.600 -0.606 0.000 1.361 363 M HN 0.447 nan 8.290 nan 0.000 0.408 364 W N 0.746 121.980 121.300 -0.110 0.000 2.409 364 W HA -0.051 4.610 4.660 0.002 0.000 0.299 364 W C 2.401 178.867 176.519 -0.088 0.000 1.203 364 W CA 0.681 57.986 57.345 -0.067 0.000 1.298 364 W CB -1.340 28.127 29.460 0.011 0.000 1.127 364 W HN 0.328 nan 8.180 nan 0.000 0.528 365 K N 0.478 120.962 120.400 0.140 0.000 2.097 365 K HA -0.215 4.107 4.320 0.003 0.000 0.206 365 K C 2.313 178.926 176.600 0.022 0.000 1.049 365 K CA 1.855 58.179 56.287 0.062 0.000 0.933 365 K CB -0.555 31.978 32.500 0.056 0.000 0.717 365 K HN 0.129 nan 8.250 nan 0.000 0.442 366 C N 1.335 120.638 119.300 0.005 0.000 2.462 366 C HA -0.049 4.413 4.460 0.003 0.000 0.278 366 C C 2.214 177.210 174.990 0.009 0.000 1.253 366 C CA 1.310 60.325 59.018 -0.004 0.000 1.713 366 C CB -0.766 26.953 27.740 -0.035 0.000 2.049 366 C HN 0.549 nan 8.230 nan 0.000 0.477 367 E N 0.332 120.546 120.200 0.024 0.000 2.085 367 E HA -0.209 4.143 4.350 0.003 0.000 0.194 367 E C 2.071 178.679 176.600 0.013 0.000 0.994 367 E CA 1.744 58.161 56.400 0.029 0.000 0.801 367 E CB -0.236 29.496 29.700 0.053 0.000 0.743 367 E HN 0.705 nan 8.360 nan 0.000 0.453 368 L N 0.195 121.384 121.223 -0.056 0.000 2.240 368 L HA -0.089 4.253 4.340 0.003 0.000 0.211 368 L C 2.408 179.256 176.870 -0.037 0.000 1.106 368 L CA 0.805 55.542 54.840 -0.172 0.000 0.793 368 L CB -0.197 41.489 42.059 -0.621 0.000 0.927 368 L HN 0.125 nan 8.230 nan 0.000 0.446 369 T N -0.915 113.639 114.554 0.000 0.000 2.737 369 T HA -0.201 4.150 4.350 0.003 0.000 0.265 369 T C 1.787 176.513 174.700 0.044 0.000 1.038 369 T CA 1.475 63.599 62.100 0.042 0.000 1.144 369 T CB -0.079 68.811 68.868 0.037 0.000 0.866 369 T HN 0.195 nan 8.240 nan 0.000 0.434 370 E N 0.792 121.019 120.200 0.045 0.000 2.204 370 E HA -0.084 4.268 4.350 0.003 0.000 0.195 370 E C 1.675 178.320 176.600 0.074 0.000 0.990 370 E CA 0.759 57.186 56.400 0.045 0.000 0.821 370 E CB -0.529 29.195 29.700 0.040 0.000 0.750 370 E HN 0.503 nan 8.360 nan 0.000 0.477 371 F N -0.121 119.804 119.950 -0.041 0.000 2.146 371 F HA -0.117 4.411 4.527 0.002 0.000 0.298 371 F C 1.922 177.718 175.800 -0.006 0.000 1.096 371 F CA 1.266 59.246 58.000 -0.033 0.000 1.275 371 F CB -0.491 38.476 39.000 -0.055 0.000 1.008 371 F HN -0.053 nan 8.300 nan 0.000 0.480 372 V N 1.056 120.887 119.914 -0.138 0.000 2.427 372 V HA -0.292 3.830 4.120 0.003 0.000 0.248 372 V C 2.218 178.212 176.094 -0.167 0.000 1.051 372 V CA 1.895 64.083 62.300 -0.187 0.000 1.048 372 V CB -0.914 30.940 31.823 0.051 0.000 0.666 372 V HN 0.345 nan 8.190 nan 0.000 0.456 373 N N 0.836 119.481 118.700 -0.091 0.000 2.061 373 N HA -0.193 4.549 4.740 0.003 0.000 0.193 373 N C 2.139 177.575 175.510 -0.123 0.000 1.030 373 N CA 2.322 55.326 53.050 -0.076 0.000 0.856 373 N CB -0.834 37.633 38.487 -0.033 0.000 1.023 373 N HN 0.704 nan 8.380 nan 0.000 0.424 374 T N -0.526 113.930 114.554 -0.163 0.000 2.833 374 T HA -0.020 4.331 4.350 0.003 0.000 0.269 374 T C 2.074 176.619 174.700 -0.258 0.000 1.054 374 T CA 0.654 62.654 62.100 -0.167 0.000 1.135 374 T CB -0.544 68.255 68.868 -0.114 0.000 0.869 374 T HN 0.144 nan 8.240 nan 0.000 0.466 375 L N 0.488 121.456 121.223 -0.426 0.000 2.187 375 L HA -0.107 4.235 4.340 0.003 0.000 0.213 375 L C 3.051 179.691 176.870 -0.384 0.000 1.100 375 L CA 1.089 55.563 54.840 -0.609 0.000 0.765 375 L CB -0.588 41.026 42.059 -0.741 0.000 0.904 375 L HN 0.317 nan 8.230 nan 0.000 0.437 376 Q N -0.155 119.532 119.800 -0.188 0.000 2.269 376 Q HA -0.066 4.276 4.340 0.003 0.000 0.201 376 Q C 2.542 178.516 176.000 -0.044 0.000 0.946 376 Q CA 1.320 57.084 55.803 -0.065 0.000 0.877 376 Q CB -0.448 28.270 28.738 -0.033 0.000 0.963 376 Q HN 0.572 nan 8.270 nan 0.000 0.472 377 R N 1.126 121.584 120.500 -0.070 0.000 2.323 377 R HA 0.052 4.394 4.340 0.003 0.000 0.198 377 R C 0.706 176.983 176.300 -0.040 0.000 0.988 377 R CA 0.507 56.580 56.100 -0.045 0.000 1.041 377 R CB -0.713 29.560 30.300 -0.046 0.000 0.926 377 R HN 0.395 nan 8.270 nan 0.000 0.476 378 Q N -0.898 118.870 119.800 -0.054 0.000 2.230 378 Q HA 0.528 4.869 4.340 0.003 0.000 0.253 378 Q C -0.402 175.622 176.000 0.039 0.000 0.919 378 Q CA -0.325 55.465 55.803 -0.023 0.000 0.908 378 Q CB 2.007 30.710 28.738 -0.057 0.000 1.245 378 Q HN 0.213 nan 8.270 nan 0.000 0.437 379 S N 0.773 116.489 115.700 0.026 0.000 3.041 379 S HA 0.028 4.500 4.470 0.003 0.000 0.250 379 S C 0.311 174.910 174.600 -0.002 0.000 0.898 379 S CA -0.345 57.876 58.200 0.035 0.000 1.100 379 S CB -0.095 63.123 63.200 0.031 0.000 1.149 379 S HN 0.755 nan 8.310 nan 0.000 0.540 380 N N 1.440 120.119 118.700 -0.036 0.000 2.459 380 N HA 0.133 4.874 4.740 0.003 0.000 0.181 380 N C 1.371 176.804 175.510 -0.127 0.000 1.046 380 N CA 1.046 54.052 53.050 -0.073 0.000 0.904 380 N CB -0.274 38.166 38.487 -0.079 0.000 0.964 380 N HN 0.338 nan 8.380 nan 0.000 0.444 381 G N -0.306 108.376 108.800 -0.196 0.000 2.162 381 G HA2 -0.290 3.671 3.960 0.003 0.000 0.260 381 G HA3 -0.290 3.671 3.960 0.003 0.000 0.260 381 G C -0.141 174.463 174.900 -0.492 0.000 0.976 381 G CA 0.366 45.331 45.100 -0.225 0.000 0.655 381 G HN 0.404 nan 8.290 nan 0.000 0.533 382 I N 0.321 120.498 120.570 -0.655 0.000 2.325 382 I HA 0.514 4.686 4.170 0.003 0.000 0.291 382 I C -0.235 175.400 176.117 -0.804 0.000 1.019 382 I CA -0.441 60.555 61.300 -0.507 0.000 1.302 382 I CB 0.628 38.471 38.000 -0.263 0.000 1.401 382 I HN 0.014 nan 8.210 nan 0.000 0.485 383 F N 7.532 127.440 119.950 -0.069 0.000 2.824 383 F HA 0.316 4.846 4.527 0.004 0.000 0.375 383 F C -1.815 173.926 175.800 -0.100 0.000 1.190 383 F CA -1.436 56.505 58.000 -0.098 0.000 1.180 383 F CB 1.065 40.004 39.000 -0.101 0.000 1.477 383 F HN 0.318 nan 8.300 nan 0.000 0.542 384 P HA -0.169 nan 4.420 nan 0.000 0.215 384 P C 1.887 179.128 177.300 -0.098 0.000 1.157 384 P CA 1.711 64.787 63.100 -0.040 0.000 0.874 384 P CB 0.249 31.916 31.700 -0.055 0.000 0.790 385 G N -0.573 108.059 108.800 -0.280 0.000 2.422 385 G HA2 -0.270 3.691 3.960 0.003 0.000 0.218 385 G HA3 -0.270 3.691 3.960 0.003 0.000 0.218 385 G C 1.791 176.589 174.900 -0.169 0.000 1.146 385 G CA 0.792 45.514 45.100 -0.631 0.000 0.769 385 G HN 0.211 nan 8.290 nan 0.000 0.547 386 R N 0.373 120.883 120.500 0.015 0.000 2.062 386 R HA 0.061 4.402 4.340 0.003 0.000 0.229 386 R C 2.882 179.261 176.300 0.132 0.000 1.128 386 R CA 1.908 58.122 56.100 0.190 0.000 0.960 386 R CB -0.390 29.997 30.300 0.144 0.000 0.855 386 R HN 0.373 nan 8.270 nan 0.000 0.432 387 E N 0.487 120.742 120.200 0.093 0.000 2.150 387 E HA -0.162 4.190 4.350 0.003 0.000 0.193 387 E C 2.039 178.674 176.600 0.058 0.000 0.985 387 E CA 1.797 58.237 56.400 0.066 0.000 0.814 387 E CB -0.845 28.882 29.700 0.046 0.000 0.752 387 E HN 0.646 nan 8.360 nan 0.000 0.466 388 K N -0.113 120.320 120.400 0.054 0.000 2.217 388 K HA 0.400 4.722 4.320 0.003 0.000 0.202 388 K C 2.643 179.295 176.600 0.086 0.000 1.051 388 K CA 1.631 57.950 56.287 0.054 0.000 0.952 388 K CB -1.487 31.033 32.500 0.034 0.000 0.736 388 K HN 1.004 nan 8.250 nan 0.000 0.453 389 L N 0.610 121.916 121.223 0.138 0.000 2.093 389 L HA 0.156 4.497 4.340 0.003 0.000 0.208 389 L C 2.975 179.906 176.870 0.101 0.000 1.085 389 L CA 2.742 57.677 54.840 0.158 0.000 0.755 389 L CB -2.138 40.081 42.059 0.265 0.000 0.904 389 L HN 0.658 nan 8.230 nan 0.000 0.435 390 K N 0.412 120.863 120.400 0.084 0.000 2.280 390 K HA -0.022 4.299 4.320 0.003 0.000 0.202 390 K C 2.465 179.090 176.600 0.042 0.000 1.047 390 K CA 2.123 58.443 56.287 0.054 0.000 0.942 390 K CB -1.387 31.140 32.500 0.046 0.000 0.739 390 K HN 0.882 nan 8.250 nan 0.000 0.457 391 K N -0.728 119.699 120.400 0.045 0.000 2.116 391 K HA 0.524 4.846 4.320 0.003 0.000 0.203 391 K C 2.048 178.667 176.600 0.032 0.000 1.052 391 K CA 1.407 57.714 56.287 0.033 0.000 0.952 391 K CB -0.946 31.572 32.500 0.030 0.000 0.729 391 K HN 0.798 nan 8.250 nan 0.000 0.446 417 S N 0.360 116.040 115.700 -0.033 0.000 2.573 417 S HA 0.371 4.843 4.470 0.003 0.000 0.297 417 S C 0.137 174.706 174.600 -0.051 0.000 1.280 417 S CA 0.356 58.531 58.200 -0.042 0.000 1.061 417 S CB 0.141 63.323 63.200 -0.031 0.000 0.812 417 S HN 1.286 nan 8.310 nan 0.000 0.500 418 C N 6.440 125.696 119.300 -0.073 0.000 2.432 418 C HA 0.574 5.036 4.460 0.003 0.000 0.334 418 C C -0.888 174.043 174.990 -0.099 0.000 1.155 418 C CA -0.831 58.130 59.018 -0.095 0.000 1.335 418 C CB -0.698 26.967 27.740 -0.126 0.000 1.964 418 C HN 0.713 nan 8.230 nan 0.000 0.444 419 I N 6.167 126.686 120.570 -0.085 0.000 2.441 419 I HA 0.497 4.669 4.170 0.003 0.000 0.295 419 I C -0.005 176.077 176.117 -0.058 0.000 0.994 419 I CA -0.582 60.682 61.300 -0.061 0.000 1.144 419 I CB 1.531 39.506 38.000 -0.042 0.000 1.314 419 I HN 0.733 nan 8.210 nan 0.000 0.445 420 M N 6.493 126.076 119.600 -0.028 0.000 2.253 420 M HA 0.352 4.834 4.480 0.003 0.000 0.314 420 M C -1.234 175.092 176.300 0.044 0.000 1.019 420 M CA -0.445 54.849 55.300 -0.009 0.000 0.932 420 M CB 1.629 34.230 32.600 0.003 0.000 1.606 420 M HN 0.648 nan 8.290 nan 0.000 0.430 421 H N 5.102 124.141 119.070 -0.053 0.000 2.556 421 H HA 0.535 5.091 4.556 0.000 0.000 0.310 421 H C -1.848 173.450 175.328 -0.050 0.000 1.057 421 H CA -0.627 55.395 56.048 -0.044 0.000 1.264 421 H CB 1.126 30.870 29.762 -0.031 0.000 1.404 421 H HN 0.572 nan 8.280 nan 0.000 0.462 422 V N 5.762 125.446 119.914 -0.383 0.000 2.398 422 V HA 0.148 4.270 4.120 0.003 0.000 0.286 422 V C -0.118 175.686 176.094 -0.483 0.000 1.026 422 V CA -0.522 61.554 62.300 -0.374 0.000 0.868 422 V CB 1.498 33.181 31.823 -0.234 0.000 0.982 422 V HN 0.772 nan 8.190 nan 0.000 0.443 423 D N 4.492 124.663 120.400 -0.383 0.000 2.736 423 D HA 0.386 5.028 4.640 0.003 0.000 0.243 423 D C -0.583 175.648 176.300 -0.115 0.000 1.304 423 D CA -0.628 53.209 54.000 -0.272 0.000 0.934 423 D CB 1.779 42.407 40.800 -0.286 0.000 1.382 423 D HN 0.356 nan 8.370 nan 0.000 0.571 424 M N 2.469 122.022 119.600 -0.078 0.000 2.239 424 M HA 0.172 4.654 4.480 0.003 0.000 0.348 424 M C -0.442 175.933 176.300 0.124 0.000 1.239 424 M CA 0.091 55.413 55.300 0.036 0.000 1.114 424 M CB 0.451 33.082 32.600 0.052 0.000 1.641 424 M HN 0.181 nan 8.290 nan 0.000 0.453 425 D N 3.299 123.793 120.400 0.155 0.000 2.351 425 D HA 0.143 4.785 4.640 0.003 0.000 0.251 425 D C 0.247 176.712 176.300 0.274 0.000 1.137 425 D CA 0.082 54.213 54.000 0.217 0.000 0.879 425 D CB 0.238 41.128 40.800 0.150 0.000 1.181 425 D HN 0.954 nan 8.370 nan 0.000 0.448 426 C N 2.792 122.260 119.300 0.280 0.000 2.532 426 C HA -0.229 4.232 4.460 0.003 0.000 0.197 426 C C 1.729 176.822 174.990 0.172 0.000 1.372 426 C CA -0.836 58.273 59.018 0.152 0.000 2.504 426 C CB -2.778 25.018 27.740 0.094 0.000 1.577 426 C HN 0.649 nan 8.230 nan 0.000 0.329 427 F N 2.345 122.310 119.950 0.025 0.000 2.051 427 F HA 0.047 4.575 4.527 0.002 0.000 0.296 427 F C 1.904 177.803 175.800 0.165 0.000 1.122 427 F CA 1.919 59.972 58.000 0.089 0.000 1.201 427 F CB -0.562 38.493 39.000 0.093 0.000 0.978 427 F HN 0.405 nan 8.300 nan 0.000 0.472 428 F N 0.475 120.185 119.950 -0.401 0.000 2.126 428 F HA -0.181 4.348 4.527 0.004 0.000 0.299 428 F C 2.571 178.212 175.800 -0.265 0.000 1.096 428 F CA 1.241 58.825 58.000 -0.693 0.000 1.255 428 F CB -1.680 36.965 39.000 -0.591 0.000 0.997 428 F HN -0.123 nan 8.300 nan 0.000 0.479 429 V N -0.395 119.552 119.914 0.055 0.000 2.255 429 V HA -0.310 3.812 4.120 0.003 0.000 0.247 429 V C 2.388 178.498 176.094 0.026 0.000 1.051 429 V CA 2.138 64.461 62.300 0.038 0.000 1.018 429 V CB -1.163 30.682 31.823 0.037 0.000 0.641 429 V HN 0.292 nan 8.190 nan 0.000 0.445 430 S N -0.017 115.701 115.700 0.030 0.000 2.365 430 S HA -0.209 4.263 4.470 0.003 0.000 0.225 430 S C 1.989 176.583 174.600 -0.010 0.000 1.039 430 S CA 1.737 59.955 58.200 0.029 0.000 1.033 430 S CB -0.433 62.809 63.200 0.070 0.000 0.887 430 S HN 0.385 nan 8.310 nan 0.000 0.447 431 V N 1.635 121.505 119.914 -0.073 0.000 2.295 431 V HA -0.122 4.000 4.120 0.003 0.000 0.246 431 V C 2.666 178.749 176.094 -0.018 0.000 1.049 431 V CA 1.938 64.199 62.300 -0.065 0.000 1.024 431 V CB -1.525 30.242 31.823 -0.093 0.000 0.648 431 V HN 0.602 nan 8.190 nan 0.000 0.447 432 G N 0.564 109.381 108.800 0.028 0.000 2.448 432 G HA2 -0.187 3.775 3.960 0.003 0.000 0.219 432 G HA3 -0.187 3.775 3.960 0.003 0.000 0.219 432 G C 1.348 176.236 174.900 -0.020 0.000 1.127 432 G CA 1.178 46.279 45.100 0.001 0.000 0.766 432 G HN 0.737 nan 8.290 nan 0.000 0.552 433 I N -3.585 116.980 120.570 -0.008 0.000 4.018 433 I HA 0.438 4.610 4.170 0.003 0.000 0.337 433 I C 2.022 178.135 176.117 -0.007 0.000 1.327 433 I CA -0.402 60.894 61.300 -0.007 0.000 1.100 433 I CB 0.302 38.305 38.000 0.005 0.000 1.025 433 I HN -0.090 nan 8.210 nan 0.000 0.396 434 R N 2.181 122.674 120.500 -0.012 0.000 2.112 434 R HA -0.176 4.166 4.340 0.003 0.000 0.242 434 R C 0.910 177.203 176.300 -0.013 0.000 1.137 434 R CA 2.597 58.691 56.100 -0.011 0.000 0.944 434 R CB -0.276 30.011 30.300 -0.020 0.000 0.857 434 R HN 0.550 nan 8.270 nan 0.000 0.435 435 N N -1.451 117.237 118.700 -0.020 0.000 2.235 435 N HA 0.063 4.805 4.740 0.003 0.000 0.209 435 N C -0.279 175.221 175.510 -0.017 0.000 1.122 435 N CA -0.054 52.985 53.050 -0.018 0.000 0.845 435 N CB 1.178 39.651 38.487 -0.023 0.000 1.004 435 N HN 0.093 nan 8.380 nan 0.000 0.499 436 R N 1.689 122.180 120.500 -0.015 0.000 2.664 436 R HA 0.260 4.602 4.340 0.003 0.000 0.281 436 R C -2.136 174.160 176.300 -0.007 0.000 1.383 436 R CA -1.531 54.561 56.100 -0.013 0.000 1.563 436 R CB -0.610 29.680 30.300 -0.018 0.000 1.131 436 R HN 0.072 nan 8.270 nan 0.000 0.599 437 P HA -0.106 nan 4.420 nan 0.000 0.226 437 P C 0.986 178.287 177.300 0.001 0.000 1.153 437 P CA 1.607 64.707 63.100 -0.001 0.000 0.777 437 P CB 0.080 31.779 31.700 -0.002 0.000 0.794 438 D N 0.112 120.511 120.400 -0.001 0.000 2.309 438 D HA -0.103 4.538 4.640 0.003 0.000 0.212 438 D C 1.849 178.151 176.300 0.003 0.000 0.968 438 D CA 0.835 54.835 54.000 0.000 0.000 0.882 438 D CB -0.647 40.152 40.800 -0.002 0.000 0.918 438 D HN 0.057 nan 8.370 nan 0.000 0.503 439 L N -0.579 120.646 121.223 0.004 0.000 2.556 439 L HA 0.293 4.635 4.340 0.003 0.000 0.226 439 L C 2.067 178.945 176.870 0.013 0.000 1.089 439 L CA 0.425 55.270 54.840 0.008 0.000 0.864 439 L CB -0.296 41.766 42.059 0.004 0.000 1.067 439 L HN 0.340 nan 8.230 nan 0.000 0.477 440 K N 0.414 120.822 120.400 0.012 0.000 2.524 440 K HA 0.387 4.709 4.320 0.003 0.000 0.279 440 K C 1.377 177.989 176.600 0.020 0.000 0.993 440 K CA 0.469 56.766 56.287 0.017 0.000 1.030 440 K CB -1.230 31.278 32.500 0.013 0.000 0.891 440 K HN 0.598 nan 8.250 nan 0.000 0.488 441 G N 0.763 109.580 108.800 0.029 0.000 2.155 441 G HA2 -0.228 3.734 3.960 0.003 0.000 0.257 441 G HA3 -0.228 3.734 3.960 0.003 0.000 0.257 441 G C 0.204 175.122 174.900 0.029 0.000 0.983 441 G CA 0.775 45.893 45.100 0.030 0.000 0.676 441 G HN 0.758 nan 8.290 nan 0.000 0.528 442 K N 0.415 120.833 120.400 0.029 0.000 2.281 442 K HA 0.474 4.796 4.320 0.003 0.000 0.242 442 K C -2.686 173.932 176.600 0.029 0.000 0.971 442 K CA -2.082 54.220 56.287 0.025 0.000 0.834 442 K CB 2.582 35.094 32.500 0.020 0.000 1.181 442 K HN -0.064 nan 8.250 nan 0.000 0.435 443 P HA 0.010 nan 4.420 nan 0.000 0.268 443 P C -0.397 176.924 177.300 0.035 0.000 1.282 443 P CA -0.125 62.990 63.100 0.025 0.000 0.880 443 P CB 0.122 31.831 31.700 0.014 0.000 0.971 444 V N 1.116 121.052 119.914 0.036 0.000 2.960 444 V HA 0.998 5.119 4.120 0.003 0.000 0.315 444 V C -0.692 175.429 176.094 0.045 0.000 1.087 444 V CA -1.454 60.871 62.300 0.042 0.000 0.982 444 V CB 1.998 33.835 31.823 0.024 0.000 1.039 444 V HN 0.542 nan 8.190 nan 0.000 0.437 445 A N 2.303 125.157 122.820 0.056 0.000 2.486 445 A HA 0.816 5.138 4.320 0.003 0.000 0.300 445 A C -0.931 176.619 177.584 -0.057 0.000 1.048 445 A CA -0.648 51.413 52.037 0.040 0.000 0.696 445 A CB 1.995 21.085 19.000 0.150 0.000 1.278 445 A HN 1.380 nan 8.150 nan 0.000 0.405 446 V N 1.706 121.566 119.914 -0.090 0.000 2.406 446 V HA 0.705 4.826 4.120 0.003 0.000 0.272 446 V C 0.455 176.347 176.094 -0.337 0.000 1.043 446 V CA 0.291 62.451 62.300 -0.233 0.000 0.915 446 V CB 0.747 32.478 31.823 -0.153 0.000 0.988 446 V HN 1.061 nan 8.190 nan 0.000 0.466 447 T N 2.119 116.388 114.554 -0.475 0.000 2.830 447 T HA 0.259 4.611 4.350 0.003 0.000 0.322 447 T C 0.908 175.449 174.700 -0.265 0.000 1.501 447 T CA 0.202 62.102 62.100 -0.334 0.000 1.036 447 T CB 1.892 70.532 68.868 -0.379 0.000 1.379 447 T HN 0.737 nan 8.240 nan 0.000 0.493 448 S N 2.392 118.104 115.700 0.020 0.000 2.436 448 S HA 0.046 4.518 4.470 0.003 0.000 0.228 448 S C 0.894 175.478 174.600 -0.026 0.000 1.014 448 S CA 0.201 58.470 58.200 0.115 0.000 0.950 448 S CB -0.466 62.870 63.200 0.226 0.000 0.784 448 S HN 0.728 nan 8.310 nan 0.000 0.504 449 N N 1.535 120.160 118.700 -0.124 0.000 2.407 449 N HA 0.041 4.782 4.740 0.003 0.000 0.250 449 N C 0.650 176.024 175.510 -0.227 0.000 1.236 449 N CA 0.069 53.023 53.050 -0.160 0.000 0.879 449 N CB 0.415 38.787 38.487 -0.192 0.000 1.088 449 N HN 0.351 nan 8.380 nan 0.000 0.450 450 R N 1.827 122.269 120.500 -0.097 0.000 2.307 450 R HA 0.039 4.381 4.340 0.003 0.000 0.199 450 R C 1.087 177.359 176.300 -0.047 0.000 1.000 450 R CA 0.761 56.819 56.100 -0.070 0.000 1.023 450 R CB 0.215 30.502 30.300 -0.023 0.000 0.908 450 R HN 0.864 nan 8.270 nan 0.000 0.473 451 G N -0.582 108.222 108.800 0.006 0.000 2.551 451 G HA2 -0.253 3.708 3.960 0.003 0.000 0.186 451 G HA3 -0.253 3.708 3.960 0.003 0.000 0.186 451 G C 0.998 176.084 174.900 0.309 0.000 1.002 451 G CA 0.215 45.415 45.100 0.167 0.000 0.723 451 G HN 0.345 nan 8.290 nan 0.000 0.481 452 T N -1.355 113.332 114.554 0.222 0.000 2.812 452 T HA 0.359 4.711 4.350 0.003 0.000 0.264 452 T C 2.520 177.311 174.700 0.151 0.000 1.042 452 T CA 2.227 64.416 62.100 0.148 0.000 1.140 452 T CB -0.228 68.689 68.868 0.081 0.000 0.870 452 T HN 2.148 nan 8.240 nan 0.000 0.445 453 G N 1.685 110.650 108.800 0.275 0.000 2.175 453 G HA2 -0.219 3.743 3.960 0.003 0.000 0.244 453 G HA3 -0.219 3.743 3.960 0.003 0.000 0.244 453 G C 0.183 175.131 174.900 0.079 0.000 0.982 453 G CA -0.028 45.151 45.100 0.132 0.000 0.641 453 G HN 0.737 nan 8.290 nan 0.000 0.527 454 R N 0.183 120.730 120.500 0.077 0.000 2.643 454 R HA 0.831 5.173 4.340 0.003 0.000 0.272 454 R C 0.057 176.376 176.300 0.031 0.000 0.995 454 R CA 0.082 56.201 56.100 0.033 0.000 1.032 454 R CB 1.663 31.972 30.300 0.016 0.000 1.126 454 R HN 0.715 nan 8.270 nan 0.000 0.505 455 A N 1.827 124.648 122.820 0.002 0.000 2.556 455 A HA 0.614 4.936 4.320 0.003 0.000 0.294 455 A C -2.647 174.914 177.584 -0.039 0.000 1.091 455 A CA -1.812 50.212 52.037 -0.022 0.000 0.704 455 A CB 1.399 20.387 19.000 -0.020 0.000 1.300 455 A HN 0.412 nan 8.150 nan 0.000 0.406 456 P HA 0.235 nan 4.420 nan 0.000 0.266 456 P C -0.313 176.961 177.300 -0.043 0.000 1.195 456 P CA -0.142 62.920 63.100 -0.063 0.000 0.768 456 P CB 0.257 31.895 31.700 -0.104 0.000 0.838 457 L N 4.386 125.591 121.223 -0.029 0.000 2.513 457 L HA 0.046 4.388 4.340 0.003 0.000 0.272 457 L C 0.159 177.025 176.870 -0.008 0.000 1.187 457 L CA 0.760 55.591 54.840 -0.016 0.000 0.895 457 L CB -0.266 41.785 42.059 -0.013 0.000 1.147 457 L HN 0.274 nan 8.230 nan 0.000 0.483 458 R N 5.866 126.370 120.500 0.005 0.000 2.423 458 R HA 0.378 4.719 4.340 0.003 0.000 0.293 458 R C -2.265 174.045 176.300 0.017 0.000 1.196 458 R CA -1.673 54.441 56.100 0.024 0.000 1.262 458 R CB 0.274 30.607 30.300 0.054 0.000 1.116 458 R HN 0.522 nan 8.270 nan 0.000 0.566 459 P HA 0.013 nan 4.420 nan 0.000 0.264 459 P C 0.856 178.162 177.300 0.009 0.000 1.193 459 P CA 0.779 63.883 63.100 0.008 0.000 0.763 459 P CB 0.939 32.642 31.700 0.005 0.000 0.810 460 G N 1.555 110.360 108.800 0.007 0.000 2.234 460 G HA2 -0.167 3.794 3.960 0.003 0.000 0.235 460 G HA3 -0.167 3.794 3.960 0.003 0.000 0.235 460 G C 0.438 175.343 174.900 0.009 0.000 0.997 460 G CA -0.018 45.086 45.100 0.006 0.000 0.623 460 G HN 0.863 nan 8.290 nan 0.000 0.514 461 A N 0.043 122.871 122.820 0.014 0.000 2.407 461 A HA 0.606 4.928 4.320 0.003 0.000 0.248 461 A C 0.433 178.029 177.584 0.020 0.000 1.082 461 A CA 0.606 52.655 52.037 0.019 0.000 0.785 461 A CB 0.428 19.443 19.000 0.025 0.000 1.020 461 A HN 0.672 nan 8.150 nan 0.000 0.489 462 N N 2.288 121.006 118.700 0.030 0.000 2.750 462 N HA 0.302 5.044 4.740 0.003 0.000 0.253 462 N C -2.453 173.098 175.510 0.068 0.000 1.408 462 N CA -1.684 51.389 53.050 0.039 0.000 0.780 462 N CB 1.298 39.805 38.487 0.034 0.000 1.191 462 N HN 0.143 nan 8.380 nan 0.000 0.511 463 P HA -0.128 nan 4.420 nan 0.000 0.215 463 P C 1.423 178.823 177.300 0.167 0.000 1.157 463 P CA 1.049 64.209 63.100 0.100 0.000 0.868 463 P CB 0.548 32.263 31.700 0.025 0.000 0.788 464 Q N -0.573 119.295 119.800 0.114 0.000 2.112 464 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 464 Q C 2.229 178.349 176.000 0.199 0.000 0.987 464 Q CA 1.317 57.210 55.803 0.151 0.000 0.858 464 Q CB -1.245 27.543 28.738 0.083 0.000 0.905 464 Q HN 0.291 nan 8.270 nan 0.000 0.420 465 L N 0.806 122.115 121.223 0.143 0.000 2.042 465 L HA -0.219 4.122 4.340 0.003 0.000 0.210 465 L C 2.116 179.091 176.870 0.175 0.000 1.076 465 L CA 1.531 56.449 54.840 0.130 0.000 0.749 465 L CB -0.080 42.023 42.059 0.073 0.000 0.893 465 L HN 0.235 nan 8.230 nan 0.000 0.432 466 E N -0.950 119.376 120.200 0.210 0.000 2.076 466 E HA -0.245 4.107 4.350 0.003 0.000 0.190 466 E C 1.847 178.699 176.600 0.419 0.000 0.979 466 E CA 1.210 57.771 56.400 0.268 0.000 0.807 466 E CB -0.361 29.513 29.700 0.291 0.000 0.761 466 E HN 0.676 nan 8.360 nan 0.000 0.454 467 W N 2.082 123.515 121.300 0.222 0.000 2.338 467 W HA -0.216 4.444 4.660 0.001 0.000 0.304 467 W C 1.664 178.281 176.519 0.163 0.000 1.212 467 W CA 1.465 58.934 57.345 0.208 0.000 1.264 467 W CB 0.092 29.634 29.460 0.137 0.000 1.142 467 W HN 0.147 nan 8.180 nan 0.000 0.512 468 Q N -1.428 118.546 119.800 0.290 0.000 2.311 468 Q HA -0.207 4.135 4.340 0.003 0.000 0.203 468 Q C 1.926 177.969 176.000 0.071 0.000 0.954 468 Q CA 1.290 57.181 55.803 0.147 0.000 0.885 468 Q CB -0.420 28.414 28.738 0.161 0.000 0.963 468 Q HN 0.343 nan 8.270 nan 0.000 0.471 469 Y N -0.359 119.925 120.300 -0.026 0.000 2.153 469 Y HA -0.267 4.285 4.550 0.003 0.000 0.289 469 Y C 1.506 177.305 175.900 -0.168 0.000 1.127 469 Y CA 1.524 59.544 58.100 -0.133 0.000 1.131 469 Y CB -0.215 38.103 38.460 -0.237 0.000 0.995 469 Y HN 0.026 nan 8.280 nan 0.000 0.505 470 Y N 0.552 120.827 120.300 -0.041 0.000 2.145 470 Y HA -0.224 4.328 4.550 0.003 0.000 0.286 470 Y C 2.509 178.229 175.900 -0.300 0.000 1.145 470 Y CA 1.981 59.971 58.100 -0.184 0.000 1.148 470 Y CB -0.880 37.521 38.460 -0.098 0.000 0.981 470 Y HN 0.183 nan 8.280 nan 0.000 0.507 471 Q N 0.998 120.693 119.800 -0.176 0.000 2.518 471 Q HA -0.107 4.235 4.340 0.003 0.000 0.217 471 Q C -0.178 175.719 176.000 -0.171 0.000 0.974 471 Q CA 0.768 56.423 55.803 -0.247 0.000 0.971 471 Q CB -0.442 28.087 28.738 -0.349 0.000 0.988 471 Q HN 0.637 nan 8.270 nan 0.000 0.536 472 N N -2.253 116.331 118.700 -0.193 0.000 2.301 472 N HA 0.125 4.867 4.740 0.003 0.000 0.247 472 N C -0.679 174.696 175.510 -0.224 0.000 1.347 472 N CA 0.073 53.020 53.050 -0.172 0.000 0.844 472 N CB 0.108 38.520 38.487 -0.125 0.000 1.332 472 N HN -0.001 nan 8.380 nan 0.000 0.494 497 N N 0.812 119.503 118.700 -0.014 0.000 2.376 497 N HA 0.266 5.008 4.740 0.003 0.000 0.249 497 N C 1.202 176.701 175.510 -0.018 0.000 1.140 497 N CA 0.452 53.489 53.050 -0.022 0.000 0.870 497 N CB 0.553 39.034 38.487 -0.010 0.000 1.124 497 N HN 0.320 nan 8.380 nan 0.000 0.505 498 G N 2.319 111.108 108.800 -0.017 0.000 2.484 498 G HA2 -0.236 3.725 3.960 0.003 0.000 0.215 498 G HA3 -0.236 3.725 3.960 0.003 0.000 0.215 498 G C 1.432 176.320 174.900 -0.021 0.000 1.219 498 G CA 0.931 46.022 45.100 -0.015 0.000 0.791 498 G HN 0.512 nan 8.290 nan 0.000 0.550 499 I N -1.532 119.023 120.570 -0.026 0.000 2.676 499 I HA 0.037 4.209 4.170 0.003 0.000 0.259 499 I C 1.692 177.787 176.117 -0.037 0.000 1.194 499 I CA 1.551 62.834 61.300 -0.029 0.000 1.473 499 I CB -0.180 37.803 38.000 -0.029 0.000 1.096 499 I HN -0.105 nan 8.210 nan 0.000 0.443 500 D N 1.890 122.262 120.400 -0.046 0.000 2.123 500 D HA -0.183 4.458 4.640 0.003 0.000 0.196 500 D C 2.584 178.854 176.300 -0.049 0.000 0.992 500 D CA 2.080 56.043 54.000 -0.061 0.000 0.833 500 D CB -0.200 40.558 40.800 -0.071 0.000 0.954 500 D HN 0.612 nan 8.370 nan 0.000 0.455 501 S N -0.124 115.557 115.700 -0.032 0.000 2.440 501 S HA -0.135 4.337 4.470 0.003 0.000 0.238 501 S C 1.725 176.311 174.600 -0.023 0.000 1.010 501 S CA 1.239 59.426 58.200 -0.022 0.000 0.972 501 S CB -0.345 62.846 63.200 -0.014 0.000 0.774 501 S HN 0.214 nan 8.310 nan 0.000 0.501 502 V N -2.462 117.436 119.914 -0.026 0.000 3.159 502 V HA 0.574 4.696 4.120 0.003 0.000 0.333 502 V C -0.130 175.950 176.094 -0.022 0.000 1.424 502 V CA -0.767 61.519 62.300 -0.023 0.000 1.125 502 V CB -0.293 31.519 31.823 -0.019 0.000 1.075 502 V HN 0.247 nan 8.190 nan 0.000 0.482 503 L N 1.514 122.718 121.223 -0.031 0.000 2.325 503 L HA 0.639 4.981 4.340 0.003 0.000 0.279 503 L C 0.665 177.521 176.870 -0.023 0.000 1.054 503 L CA 0.187 55.011 54.840 -0.027 0.000 0.804 503 L CB 1.732 43.767 42.059 -0.039 0.000 1.200 503 L HN 0.336 nan 8.230 nan 0.000 0.436 504 S N 3.219 118.936 115.700 0.029 0.000 2.531 504 S HA 0.255 4.727 4.470 0.003 0.000 0.279 504 S C 0.680 175.296 174.600 0.026 0.000 1.305 504 S CA -0.146 58.101 58.200 0.078 0.000 1.058 504 S CB 0.125 63.467 63.200 0.236 0.000 0.899 504 S HN 0.611 nan 8.310 nan 0.000 0.493 505 R N 2.843 123.301 120.500 -0.071 0.000 2.696 505 R HA 0.318 4.659 4.340 0.003 0.000 0.355 505 R C 0.125 176.480 176.300 0.091 0.000 1.138 505 R CA -0.244 55.648 56.100 -0.346 0.000 1.059 505 R CB 0.452 30.326 30.300 -0.709 0.000 1.380 505 R HN 0.653 nan 8.270 nan 0.000 0.578 506 A N 1.137 124.106 122.820 0.250 0.000 2.401 506 A HA 0.139 4.461 4.320 0.003 0.000 0.259 506 A C 0.145 177.988 177.584 0.431 0.000 1.103 506 A CA -0.212 52.008 52.037 0.304 0.000 0.789 506 A CB 0.369 19.490 19.000 0.203 0.000 1.035 506 A HN 0.256 nan 8.150 nan 0.000 0.491 507 E N 1.203 121.633 120.200 0.382 0.000 2.383 507 E HA 0.179 4.531 4.350 0.003 0.000 0.264 507 E C -0.515 176.236 176.600 0.251 0.000 1.050 507 E CA -0.007 56.585 56.400 0.320 0.000 0.896 507 E CB 0.742 30.581 29.700 0.230 0.000 0.982 507 E HN 0.562 nan 8.360 nan 0.000 0.424 508 I N 2.742 123.434 120.570 0.203 0.000 2.379 508 I HA 0.008 4.180 4.170 0.003 0.000 0.290 508 I C 1.143 177.319 176.117 0.099 0.000 1.063 508 I CA -0.046 61.342 61.300 0.146 0.000 1.351 508 I CB 1.177 39.266 38.000 0.147 0.000 1.410 508 I HN 0.628 nan 8.210 nan 0.000 0.505 509 A N 4.725 127.607 122.820 0.104 0.000 1.897 509 A HA 0.013 4.334 4.320 0.003 0.000 0.215 509 A C 1.077 178.620 177.584 -0.069 0.000 1.181 509 A CA 0.921 53.007 52.037 0.081 0.000 0.620 509 A CB 0.136 19.319 19.000 0.306 0.000 0.821 509 A HN 0.614 nan 8.150 nan 0.000 0.443 510 S N -2.408 113.264 115.700 -0.046 0.000 2.543 510 S HA 0.490 4.962 4.470 0.003 0.000 0.273 510 S C -1.010 173.568 174.600 -0.036 0.000 1.152 510 S CA -0.245 57.910 58.200 -0.075 0.000 0.910 510 S CB 0.982 64.120 63.200 -0.102 0.000 1.105 510 S HN 1.091 nan 8.310 nan 0.000 0.465 511 C N 2.480 121.745 119.300 -0.059 0.000 2.802 511 C HA 0.950 5.412 4.460 0.003 0.000 0.307 511 C C 0.623 175.558 174.990 -0.091 0.000 1.222 511 C CA -0.716 58.273 59.018 -0.048 0.000 1.580 511 C CB 0.562 28.281 27.740 -0.035 0.000 2.119 511 C HN 0.985 nan 8.230 nan 0.000 0.479 512 S N 0.651 116.329 115.700 -0.036 0.000 2.589 512 S HA 0.226 4.698 4.470 0.003 0.000 0.265 512 S C 0.418 174.987 174.600 -0.052 0.000 1.342 512 S CA -0.023 58.181 58.200 0.007 0.000 1.005 512 S CB 0.107 63.338 63.200 0.052 0.000 0.909 512 S HN 0.776 nan 8.310 nan 0.000 0.555 513 Y N 1.077 121.389 120.300 0.019 0.000 2.274 513 Y HA -0.078 4.474 4.550 0.003 0.000 0.290 513 Y C 2.465 178.373 175.900 0.013 0.000 1.145 513 Y CA 1.852 59.962 58.100 0.016 0.000 1.203 513 Y CB -0.466 38.003 38.460 0.015 0.000 0.984 513 Y HN 0.715 nan 8.280 nan 0.000 0.533 514 E N 0.037 120.316 120.200 0.131 0.000 2.085 514 E HA -0.226 4.126 4.350 0.003 0.000 0.194 514 E C 2.314 178.935 176.600 0.034 0.000 0.994 514 E CA 1.312 57.757 56.400 0.074 0.000 0.801 514 E CB -0.558 29.176 29.700 0.057 0.000 0.743 514 E HN 0.442 nan 8.360 nan 0.000 0.453 515 A N 0.965 123.792 122.820 0.013 0.000 1.898 515 A HA -0.137 4.184 4.320 0.003 0.000 0.216 515 A C 2.077 179.643 177.584 -0.030 0.000 1.181 515 A CA 1.386 53.417 52.037 -0.010 0.000 0.620 515 A CB -0.317 18.678 19.000 -0.009 0.000 0.819 515 A HN 0.073 nan 8.150 nan 0.000 0.442 516 R N -0.758 119.702 120.500 -0.066 0.000 2.092 516 R HA -0.132 4.210 4.340 0.003 0.000 0.231 516 R C 2.412 178.701 176.300 -0.017 0.000 1.119 516 R CA 1.190 57.240 56.100 -0.083 0.000 0.970 516 R CB -0.294 29.877 30.300 -0.215 0.000 0.864 516 R HN 0.650 nan 8.270 nan 0.000 0.440 517 Q N 1.187 121.000 119.800 0.022 0.000 2.308 517 Q HA -0.161 4.181 4.340 0.003 0.000 0.209 517 Q C 1.376 177.388 176.000 0.019 0.000 0.985 517 Q CA 1.397 57.225 55.803 0.042 0.000 0.881 517 Q CB 0.124 28.899 28.738 0.061 0.000 0.917 517 Q HN 0.427 nan 8.270 nan 0.000 0.443 518 L N -1.643 119.583 121.223 0.004 0.000 2.640 518 L HA 0.232 4.574 4.340 0.003 0.000 0.230 518 L C 1.286 178.149 176.870 -0.012 0.000 1.123 518 L CA 0.509 55.345 54.840 -0.006 0.000 0.900 518 L CB 0.511 42.561 42.059 -0.015 0.000 1.146 518 L HN 0.398 nan 8.230 nan 0.000 0.484 519 G N 0.359 109.155 108.800 -0.008 0.000 2.278 519 G HA2 -0.211 3.750 3.960 0.003 0.000 0.210 519 G HA3 -0.211 3.750 3.960 0.003 0.000 0.210 519 G C 0.318 175.217 174.900 -0.002 0.000 1.000 519 G CA -0.522 44.577 45.100 -0.001 0.000 0.635 519 G HN 0.148 nan 8.290 nan 0.000 0.495 520 I N 1.992 122.550 120.570 -0.020 0.000 2.692 520 I HA 0.494 4.666 4.170 0.003 0.000 0.284 520 I C 0.779 176.886 176.117 -0.016 0.000 1.159 520 I CA 1.010 62.301 61.300 -0.015 0.000 1.423 520 I CB 0.870 38.855 38.000 -0.024 0.000 1.380 520 I HN 0.468 nan 8.210 nan 0.000 0.580 521 K N 4.405 124.809 120.400 0.006 0.000 2.469 521 K HA 0.472 4.794 4.320 0.003 0.000 0.254 521 K C -0.575 176.023 176.600 -0.004 0.000 0.939 521 K CA -0.941 55.340 56.287 -0.010 0.000 0.812 521 K CB 0.831 33.335 32.500 0.007 0.000 1.301 521 K HN 0.571 nan 8.250 nan 0.000 0.433 522 N N 0.553 119.236 118.700 -0.028 0.000 2.294 522 N HA 0.246 4.988 4.740 0.003 0.000 0.248 522 N C 1.419 176.925 175.510 -0.006 0.000 1.242 522 N CA 2.064 55.101 53.050 -0.021 0.000 0.848 522 N CB 0.712 39.172 38.487 -0.044 0.000 1.084 522 N HN 1.413 nan 8.380 nan 0.000 0.457 523 G N 0.597 109.399 108.800 0.004 0.000 2.205 523 G HA2 -0.342 3.619 3.960 0.003 0.000 0.261 523 G HA3 -0.342 3.619 3.960 0.003 0.000 0.261 523 G C 0.336 175.189 174.900 -0.078 0.000 0.980 523 G CA 0.411 45.496 45.100 -0.024 0.000 0.632 523 G HN 0.598 nan 8.290 nan 0.000 0.533 524 M N 0.486 120.083 119.600 -0.006 0.000 2.245 524 M HA 0.560 5.041 4.480 0.003 0.000 0.330 524 M C 0.078 176.430 176.300 0.085 0.000 1.098 524 M CA -0.315 55.003 55.300 0.030 0.000 1.172 524 M CB 0.156 32.829 32.600 0.121 0.000 1.467 524 M HN 0.018 nan 8.290 nan 0.000 0.454 525 F N 3.210 123.292 119.950 0.219 0.000 2.456 525 F HA 0.104 4.633 4.527 0.004 0.000 0.358 525 F C 0.696 176.627 175.800 0.219 0.000 1.095 525 F CA -0.095 58.032 58.000 0.211 0.000 1.216 525 F CB 0.007 39.107 39.000 0.167 0.000 1.125 525 F HN 0.570 nan 8.300 nan 0.000 0.549 526 F N 2.249 122.377 119.950 0.297 0.000 2.120 526 F HA -0.149 4.379 4.527 0.002 0.000 0.300 526 F C 2.179 178.050 175.800 0.119 0.000 1.095 526 F CA 1.954 60.048 58.000 0.158 0.000 1.249 526 F CB -0.320 38.750 39.000 0.116 0.000 0.995 526 F HN 0.577 nan 8.300 nan 0.000 0.480 527 G N -0.755 108.111 108.800 0.109 0.000 2.491 527 G HA2 -0.369 3.593 3.960 0.003 0.000 0.218 527 G HA3 -0.369 3.593 3.960 0.003 0.000 0.218 527 G C 1.728 176.590 174.900 -0.064 0.000 1.180 527 G CA 1.216 46.298 45.100 -0.030 0.000 0.774 527 G HN 0.566 nan 8.290 nan 0.000 0.562 528 H N 1.195 120.248 119.070 -0.028 0.000 2.357 528 H HA 0.035 4.592 4.556 0.002 0.000 0.301 528 H C 2.757 178.036 175.328 -0.082 0.000 1.082 528 H CA 1.413 57.432 56.048 -0.048 0.000 1.342 528 H CB -0.140 29.620 29.762 -0.003 0.000 1.389 528 H HN 0.299 nan 8.280 nan 0.000 0.511 529 A N 1.198 123.888 122.820 -0.217 0.000 1.940 529 A HA -0.197 4.124 4.320 0.003 0.000 0.219 529 A C 2.409 179.784 177.584 -0.348 0.000 1.176 529 A CA 1.867 53.736 52.037 -0.279 0.000 0.631 529 A CB -0.503 18.429 19.000 -0.114 0.000 0.814 529 A HN 0.391 nan 8.150 nan 0.000 0.446 530 K N -0.444 119.686 120.400 -0.450 0.000 2.280 530 K HA -0.104 4.218 4.320 0.003 0.000 0.202 530 K C 2.152 178.595 176.600 -0.262 0.000 1.047 530 K CA 1.195 57.231 56.287 -0.418 0.000 0.942 530 K CB -0.047 32.126 32.500 -0.545 0.000 0.739 530 K HN 0.529 nan 8.250 nan 0.000 0.457 531 Q N -0.165 119.483 119.800 -0.254 0.000 2.137 531 Q HA -0.060 4.282 4.340 0.003 0.000 0.198 531 Q C 2.025 177.911 176.000 -0.191 0.000 0.960 531 Q CA 0.973 56.661 55.803 -0.192 0.000 0.847 531 Q CB 0.048 28.685 28.738 -0.168 0.000 0.915 531 Q HN 0.362 nan 8.270 nan 0.000 0.448 532 L N -0.746 120.319 121.223 -0.264 0.000 2.217 532 L HA -0.025 4.317 4.340 0.003 0.000 0.211 532 L C 1.134 177.923 176.870 -0.135 0.000 1.107 532 L CA 0.343 55.063 54.840 -0.200 0.000 0.783 532 L CB 0.300 42.215 42.059 -0.241 0.000 0.919 532 L HN 0.142 nan 8.230 nan 0.000 0.442 533 C N -0.054 119.158 119.300 -0.146 0.000 3.027 533 C HA 0.348 4.810 4.460 0.003 0.000 0.350 533 C C -1.822 173.100 174.990 -0.113 0.000 1.042 533 C CA -1.209 57.746 59.018 -0.104 0.000 1.350 533 C CB 0.695 28.385 27.740 -0.083 0.000 1.809 533 C HN 0.023 nan 8.230 nan 0.000 0.513 534 P HA 0.001 nan 4.420 nan 0.000 0.226 534 P C 0.585 177.851 177.300 -0.056 0.000 1.153 534 P CA 1.345 64.394 63.100 -0.085 0.000 0.777 534 P CB -0.053 31.610 31.700 -0.063 0.000 0.794 535 N N -0.931 117.746 118.700 -0.039 0.000 2.314 535 N HA 0.082 4.824 4.740 0.003 0.000 0.200 535 N C 0.146 175.657 175.510 0.002 0.000 1.135 535 N CA -0.261 52.781 53.050 -0.014 0.000 0.835 535 N CB -0.148 38.333 38.487 -0.009 0.000 0.989 535 N HN 0.133 nan 8.380 nan 0.000 0.478 536 L N 1.870 123.087 121.223 -0.010 0.000 2.513 536 L HA 0.009 4.351 4.340 0.003 0.000 0.272 536 L C 0.057 176.997 176.870 0.116 0.000 1.187 536 L CA 0.272 55.133 54.840 0.036 0.000 0.895 536 L CB 0.419 42.472 42.059 -0.010 0.000 1.147 536 L HN 0.197 nan 8.230 nan 0.000 0.483 537 Q N 3.941 123.806 119.800 0.109 0.000 2.267 537 Q HA 0.397 4.739 4.340 0.003 0.000 0.255 537 Q C -0.246 175.829 176.000 0.125 0.000 0.923 537 Q CA -0.409 55.456 55.803 0.104 0.000 0.925 537 Q CB 1.859 30.626 28.738 0.049 0.000 1.195 537 Q HN 0.705 nan 8.270 nan 0.000 0.417 538 A N 2.532 125.407 122.820 0.092 0.000 2.304 538 A HA 0.605 4.926 4.320 0.003 0.000 0.301 538 A C -0.460 177.060 177.584 -0.106 0.000 1.132 538 A CA -0.467 51.512 52.037 -0.096 0.000 0.819 538 A CB 1.007 19.806 19.000 -0.333 0.000 1.094 538 A HN 0.497 nan 8.150 nan 0.000 0.492 539 V N 4.050 123.871 119.914 -0.155 0.000 2.709 539 V HA 0.496 4.617 4.120 0.003 0.000 0.308 539 V C -2.237 173.730 176.094 -0.212 0.000 1.062 539 V CA -1.428 60.789 62.300 -0.138 0.000 0.901 539 V CB 2.354 34.121 31.823 -0.094 0.000 1.003 539 V HN 0.908 nan 8.190 nan 0.000 0.425 540 P HA 0.249 nan 4.420 nan 0.000 0.276 540 P C -1.044 176.089 177.300 -0.277 0.000 1.252 540 P CA -0.340 62.636 63.100 -0.208 0.000 0.802 540 P CB 0.516 32.143 31.700 -0.121 0.000 1.035 541 Y N -0.153 120.001 120.300 -0.243 0.000 2.511 541 Y HA 0.107 4.659 4.550 0.003 0.000 0.332 541 Y C 1.289 176.781 175.900 -0.679 0.000 1.177 541 Y CA 0.783 58.594 58.100 -0.481 0.000 1.422 541 Y CB 0.137 38.048 38.460 -0.915 0.000 1.271 541 Y HN 0.261 nan 8.280 nan 0.000 0.550 542 D N 3.773 123.727 120.400 -0.744 0.000 2.441 542 D HA 0.163 4.805 4.640 0.003 0.000 0.287 542 D C 0.153 175.692 176.300 -1.269 0.000 1.198 542 D CA -0.253 53.233 54.000 -0.856 0.000 0.894 542 D CB -0.288 40.146 40.800 -0.611 0.000 1.070 542 D HN 0.477 nan 8.370 nan 0.000 0.499 543 F N 0.357 119.957 119.950 -0.583 0.000 2.126 543 F HA -0.197 4.331 4.527 0.002 0.000 0.299 543 F C 2.285 177.989 175.800 -0.159 0.000 1.096 543 F CA 0.939 58.752 58.000 -0.312 0.000 1.255 543 F CB -0.134 38.653 39.000 -0.355 0.000 0.997 543 F HN 0.436 nan 8.300 nan 0.000 0.479 544 H N 0.430 119.455 119.070 -0.077 0.000 2.290 544 H HA -0.173 4.385 4.556 0.003 0.000 0.298 544 H C 2.130 177.337 175.328 -0.202 0.000 1.087 544 H CA 1.700 57.697 56.048 -0.084 0.000 1.291 544 H CB -0.478 29.234 29.762 -0.082 0.000 1.369 544 H HN 0.142 nan 8.280 nan 0.000 0.492 545 A N 0.020 122.593 122.820 -0.411 0.000 1.877 545 A HA -0.196 4.126 4.320 0.003 0.000 0.216 545 A C 2.187 179.562 177.584 -0.349 0.000 1.186 545 A CA 1.708 53.488 52.037 -0.427 0.000 0.620 545 A CB -1.230 17.549 19.000 -0.367 0.000 0.822 545 A HN 0.601 nan 8.150 nan 0.000 0.443 546 Y N 0.145 120.254 120.300 -0.319 0.000 2.193 546 Y HA -0.208 4.344 4.550 0.004 0.000 0.285 546 Y C 2.268 177.913 175.900 -0.423 0.000 1.166 546 Y CA 1.179 59.084 58.100 -0.324 0.000 1.181 546 Y CB -0.847 37.475 38.460 -0.229 0.000 0.976 546 Y HN 0.322 nan 8.280 nan 0.000 0.520 547 K N 0.341 120.361 120.400 -0.634 0.000 2.057 547 K HA -0.232 4.090 4.320 0.003 0.000 0.207 547 K C 1.912 178.229 176.600 -0.471 0.000 1.049 547 K CA 1.705 57.463 56.287 -0.880 0.000 0.931 547 K CB -0.035 32.039 32.500 -0.711 0.000 0.714 547 K HN 0.234 nan 8.250 nan 0.000 0.440 548 E N -0.024 119.942 120.200 -0.390 0.000 2.031 548 E HA -0.153 4.199 4.350 0.003 0.000 0.193 548 E C 1.860 178.379 176.600 -0.136 0.000 0.994 548 E CA 1.428 57.664 56.400 -0.272 0.000 0.800 548 E CB -0.035 29.488 29.700 -0.295 0.000 0.752 548 E HN 0.049 nan 8.360 nan 0.000 0.447 549 V N 0.937 120.819 119.914 -0.055 0.000 2.392 549 V HA -0.300 3.822 4.120 0.003 0.000 0.249 549 V C 2.202 178.383 176.094 0.144 0.000 1.059 549 V CA 1.792 64.146 62.300 0.089 0.000 1.051 549 V CB -0.956 30.983 31.823 0.192 0.000 0.658 549 V HN 0.369 nan 8.190 nan 0.000 0.455 550 A N -0.567 122.334 122.820 0.135 0.000 1.858 550 A HA -0.308 4.013 4.320 0.003 0.000 0.216 550 A C 2.205 179.812 177.584 0.039 0.000 1.190 550 A CA 2.122 54.196 52.037 0.062 0.000 0.617 550 A CB -0.598 18.365 19.000 -0.061 0.000 0.827 550 A HN 0.597 nan 8.150 nan 0.000 0.443 551 Q N -0.986 118.752 119.800 -0.103 0.000 2.045 551 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 551 Q C 2.282 178.235 176.000 -0.077 0.000 0.991 551 Q CA 2.198 57.904 55.803 -0.162 0.000 0.851 551 Q CB -0.586 28.016 28.738 -0.227 0.000 0.911 551 Q HN 0.690 nan 8.270 nan 0.000 0.418 552 T N 1.660 116.191 114.554 -0.038 0.000 2.635 552 T HA -0.203 4.149 4.350 0.003 0.000 0.267 552 T C 1.772 176.505 174.700 0.055 0.000 1.040 552 T CA 1.460 63.562 62.100 0.003 0.000 1.156 552 T CB -0.467 68.405 68.868 0.007 0.000 0.863 552 T HN 0.201 nan 8.240 nan 0.000 0.430 553 L N 0.152 121.423 121.223 0.081 0.000 1.997 553 L HA -0.184 4.158 4.340 0.003 0.000 0.216 553 L C 2.144 179.064 176.870 0.085 0.000 1.074 553 L CA 1.938 56.820 54.840 0.069 0.000 0.763 553 L CB -0.902 41.187 42.059 0.050 0.000 0.890 553 L HN 0.288 nan 8.230 nan 0.000 0.434 554 Y N 0.230 120.551 120.300 0.034 0.000 2.293 554 Y HA -0.114 4.438 4.550 0.004 0.000 0.291 554 Y C 2.809 178.844 175.900 0.225 0.000 1.137 554 Y CA 1.823 60.006 58.100 0.138 0.000 1.202 554 Y CB -0.973 37.574 38.460 0.144 0.000 0.990 554 Y HN 0.444 nan 8.280 nan 0.000 0.537 555 E N -0.221 120.111 120.200 0.219 0.000 2.072 555 E HA -0.170 4.182 4.350 0.003 0.000 0.191 555 E C 2.092 178.807 176.600 0.192 0.000 0.985 555 E CA 1.890 58.410 56.400 0.200 0.000 0.801 555 E CB -1.415 28.315 29.700 0.051 0.000 0.750 555 E HN 0.467 nan 8.360 nan 0.000 0.452 556 T N 1.029 115.668 114.554 0.142 0.000 2.684 556 T HA -0.077 4.274 4.350 0.003 0.000 0.267 556 T C 2.159 177.001 174.700 0.236 0.000 1.036 556 T CA 1.397 63.581 62.100 0.140 0.000 1.148 556 T CB -0.319 68.626 68.868 0.129 0.000 0.863 556 T HN 0.350 nan 8.240 nan 0.000 0.436 557 L N 0.783 122.145 121.223 0.232 0.000 2.083 557 L HA -0.041 4.301 4.340 0.003 0.000 0.209 557 L C 2.977 180.038 176.870 0.319 0.000 1.083 557 L CA 1.101 56.104 54.840 0.272 0.000 0.752 557 L CB -0.655 41.452 42.059 0.079 0.000 0.899 557 L HN 0.242 nan 8.230 nan 0.000 0.433 558 A N -0.094 122.925 122.820 0.332 0.000 2.121 558 A HA -0.147 4.175 4.320 0.003 0.000 0.218 558 A C 2.436 180.229 177.584 0.348 0.000 1.154 558 A CA 1.464 53.744 52.037 0.404 0.000 0.679 558 A CB -0.483 18.818 19.000 0.502 0.000 0.795 558 A HN 0.517 nan 8.150 nan 0.000 0.458 559 S N -1.852 113.968 115.700 0.200 0.000 2.522 559 S HA -0.039 4.433 4.470 0.003 0.000 0.227 559 S C 1.477 176.049 174.600 -0.046 0.000 0.986 559 S CA 0.867 59.091 58.200 0.039 0.000 0.929 559 S CB -0.613 62.490 63.200 -0.161 0.000 0.769 559 S HN 0.615 nan 8.310 nan 0.000 0.529 560 Y N 1.157 121.545 120.300 0.145 0.000 2.522 560 Y HA 0.416 4.970 4.550 0.005 0.000 0.277 560 Y C 1.286 176.928 175.900 -0.431 0.000 1.104 560 Y CA 0.364 58.465 58.100 0.002 0.000 1.260 560 Y CB 0.530 39.077 38.460 0.144 0.000 1.151 560 Y HN 0.377 nan 8.280 nan 0.000 0.539 561 T N -2.050 112.352 114.554 -0.254 0.000 2.907 561 T HA 0.189 4.541 4.350 0.003 0.000 0.344 561 T C -0.870 173.776 174.700 -0.090 0.000 1.675 561 T CA -0.568 61.175 62.100 -0.594 0.000 1.076 561 T CB 0.328 68.977 68.868 -0.365 0.000 1.483 561 T HN 0.295 nan 8.240 nan 0.000 0.487 562 H N 1.496 120.609 119.070 0.072 0.000 2.551 562 H HA 0.313 4.871 4.556 0.003 0.000 0.271 562 H C 0.810 176.159 175.328 0.036 0.000 0.984 562 H CA -0.384 55.729 56.048 0.109 0.000 1.164 562 H CB 0.405 30.259 29.762 0.153 0.000 1.437 562 H HN 0.204 nan 8.280 nan 0.000 0.550 563 N N 1.898 120.646 118.700 0.080 0.000 2.895 563 N HA 0.122 4.864 4.740 0.003 0.000 0.277 563 N C -1.113 174.421 175.510 0.040 0.000 1.185 563 N CA 0.225 53.298 53.050 0.038 0.000 1.106 563 N CB -0.295 38.178 38.487 -0.023 0.000 1.422 563 N HN 0.324 nan 8.380 nan 0.000 0.521 564 I N 0.320 120.933 120.570 0.072 0.000 2.686 564 I HA 0.284 4.456 4.170 0.003 0.000 0.295 564 I C -0.174 176.002 176.117 0.097 0.000 1.114 564 I CA -0.798 60.552 61.300 0.083 0.000 1.038 564 I CB 2.680 40.756 38.000 0.126 0.000 1.238 564 I HN 0.118 nan 8.210 nan 0.000 0.420 565 E N 4.037 124.297 120.200 0.100 0.000 2.191 565 E HA 0.627 4.979 4.350 0.003 0.000 0.263 565 E C -0.864 175.847 176.600 0.184 0.000 0.881 565 E CA -0.810 55.662 56.400 0.121 0.000 0.757 565 E CB 1.821 31.573 29.700 0.086 0.000 1.147 565 E HN 0.716 nan 8.360 nan 0.000 0.414 566 A N 3.834 126.808 122.820 0.256 0.000 2.491 566 A HA 0.203 4.524 4.320 0.003 0.000 0.261 566 A C 0.598 178.322 177.584 0.234 0.000 1.101 566 A CA -0.208 52.050 52.037 0.368 0.000 0.772 566 A CB 0.587 19.745 19.000 0.264 0.000 1.043 566 A HN 0.546 nan 8.150 nan 0.000 0.501 567 V N 2.290 122.354 119.914 0.249 0.000 2.627 567 V HA 0.144 4.266 4.120 0.003 0.000 0.239 567 V C 1.150 177.339 176.094 0.158 0.000 1.077 567 V CA 1.685 64.087 62.300 0.169 0.000 1.103 567 V CB -0.385 31.534 31.823 0.159 0.000 0.802 567 V HN 1.139 nan 8.190 nan 0.000 0.482 568 S N -1.346 114.472 115.700 0.195 0.000 2.755 568 S HA 0.091 4.563 4.470 0.003 0.000 0.286 568 S C 0.924 175.649 174.600 0.208 0.000 1.207 568 S CA 0.030 58.328 58.200 0.163 0.000 0.892 568 S CB 0.762 64.031 63.200 0.115 0.000 1.240 568 S HN 0.463 nan 8.310 nan 0.000 0.525 569 C N 0.210 119.615 119.300 0.175 0.000 2.419 569 C HA 0.133 4.595 4.460 0.003 0.000 0.281 569 C C 1.310 176.278 174.990 -0.036 0.000 1.336 569 C CA 1.325 60.437 59.018 0.156 0.000 1.770 569 C CB -1.518 26.439 27.740 0.362 0.000 1.929 569 C HN 0.908 nan 8.230 nan 0.000 0.509 570 D N 0.024 120.297 120.400 -0.210 0.000 2.623 570 D HA 0.203 4.845 4.640 0.003 0.000 0.252 570 D C -0.119 176.058 176.300 -0.205 0.000 1.294 570 D CA 0.112 53.830 54.000 -0.470 0.000 0.824 570 D CB -0.399 39.811 40.800 -0.983 0.000 1.070 570 D HN 0.783 nan 8.370 nan 0.000 0.487 571 E N 0.027 120.189 120.200 -0.063 0.000 2.343 571 E HA 0.565 4.917 4.350 0.003 0.000 0.288 571 E C -1.974 174.624 176.600 -0.003 0.000 0.907 571 E CA -0.628 55.742 56.400 -0.050 0.000 0.792 571 E CB 1.802 31.532 29.700 0.050 0.000 1.275 571 E HN 0.195 nan 8.360 nan 0.000 0.402 572 A N 3.447 126.210 122.820 -0.094 0.000 2.515 572 A HA 0.742 5.064 4.320 0.003 0.000 0.296 572 A C -1.946 175.665 177.584 0.045 0.000 1.094 572 A CA -0.667 51.331 52.037 -0.066 0.000 0.718 572 A CB 1.348 20.153 19.000 -0.324 0.000 1.307 572 A HN 0.407 nan 8.150 nan 0.000 0.408 573 L N 1.070 122.338 121.223 0.075 0.000 2.317 573 L HA 0.706 5.048 4.340 0.003 0.000 0.281 573 L C -0.608 176.281 176.870 0.032 0.000 1.024 573 L CA -0.531 54.355 54.840 0.078 0.000 0.810 573 L CB 1.489 43.593 42.059 0.074 0.000 1.240 573 L HN 0.455 nan 8.230 nan 0.000 0.427 574 V N 2.576 122.501 119.914 0.018 0.000 2.623 574 V HA 0.323 4.445 4.120 0.003 0.000 0.304 574 V C -0.599 175.483 176.094 -0.020 0.000 1.054 574 V CA -1.020 61.282 62.300 0.003 0.000 0.882 574 V CB 2.035 33.863 31.823 0.009 0.000 1.002 574 V HN 0.624 nan 8.190 nan 0.000 0.424 575 D N 4.634 125.013 120.400 -0.034 0.000 2.352 575 D HA 0.245 4.887 4.640 0.003 0.000 0.245 575 D C 0.829 177.060 176.300 -0.115 0.000 1.224 575 D CA -0.198 53.764 54.000 -0.062 0.000 0.879 575 D CB 1.190 41.962 40.800 -0.048 0.000 1.057 575 D HN 0.678 nan 8.370 nan 0.000 0.491 576 I N 0.654 121.134 120.570 -0.151 0.000 3.904 576 I HA 0.082 4.254 4.170 0.003 0.000 0.333 576 I C 1.283 177.249 176.117 -0.251 0.000 1.361 576 I CA -0.458 60.684 61.300 -0.263 0.000 1.116 576 I CB 0.094 37.870 38.000 -0.374 0.000 1.028 576 I HN 0.005 nan 8.210 nan 0.000 0.398 577 T N 1.626 116.079 114.554 -0.168 0.000 2.653 577 T HA -0.253 4.099 4.350 0.003 0.000 0.268 577 T C 2.169 176.780 174.700 -0.148 0.000 1.035 577 T CA 2.610 64.628 62.100 -0.136 0.000 1.154 577 T CB -0.359 68.453 68.868 -0.093 0.000 0.862 577 T HN 0.765 nan 8.240 nan 0.000 0.441 578 E N 0.977 121.083 120.200 -0.156 0.000 2.051 578 E HA 0.035 4.387 4.350 0.003 0.000 0.189 578 E C 2.041 178.528 176.600 -0.188 0.000 0.979 578 E CA 1.138 57.450 56.400 -0.147 0.000 0.803 578 E CB -0.882 28.739 29.700 -0.132 0.000 0.761 578 E HN 0.680 nan 8.360 nan 0.000 0.451 579 I N -0.573 119.834 120.570 -0.272 0.000 2.286 579 I HA -0.158 4.014 4.170 0.003 0.000 0.248 579 I C 2.183 178.108 176.117 -0.319 0.000 1.115 579 I CA 1.215 62.316 61.300 -0.332 0.000 1.392 579 I CB -0.047 37.664 38.000 -0.483 0.000 1.065 579 I HN 0.225 nan 8.210 nan 0.000 0.418 580 L N 1.271 122.295 121.223 -0.332 0.000 2.042 580 L HA -0.108 4.234 4.340 0.003 0.000 0.210 580 L C 2.684 179.468 176.870 -0.142 0.000 1.076 580 L CA 2.123 56.820 54.840 -0.239 0.000 0.749 580 L CB -1.730 40.204 42.059 -0.210 0.000 0.893 580 L HN 0.459 nan 8.230 nan 0.000 0.432 581 A N -1.283 121.461 122.820 -0.127 0.000 1.897 581 A HA -0.151 4.171 4.320 0.003 0.000 0.215 581 A C 2.082 179.624 177.584 -0.070 0.000 1.181 581 A CA 1.143 53.129 52.037 -0.084 0.000 0.620 581 A CB -0.405 18.550 19.000 -0.075 0.000 0.821 581 A HN 0.435 nan 8.150 nan 0.000 0.443 582 E N -1.301 118.850 120.200 -0.082 0.000 2.494 582 E HA 0.168 4.520 4.350 0.003 0.000 0.193 582 E C 1.191 177.765 176.600 -0.044 0.000 1.074 582 E CA 0.821 57.187 56.400 -0.056 0.000 0.867 582 E CB -0.003 29.663 29.700 -0.058 0.000 0.924 582 E HN 0.727 nan 8.360 nan 0.000 0.502 583 T N -1.593 112.929 114.554 -0.053 0.000 3.092 583 T HA 0.262 4.614 4.350 0.003 0.000 0.273 583 T C 0.949 175.637 174.700 -0.020 0.000 0.898 583 T CA 0.422 62.506 62.100 -0.026 0.000 0.868 583 T CB 0.065 68.922 68.868 -0.019 0.000 1.228 583 T HN -0.014 nan 8.240 nan 0.000 0.555 584 K N 0.171 120.549 120.400 -0.037 0.000 3.117 584 K HA 0.039 4.361 4.320 0.003 0.000 0.269 584 K C 0.097 176.687 176.600 -0.016 0.000 1.098 584 K CA 1.270 57.541 56.287 -0.027 0.000 0.785 584 K CB -2.989 29.502 32.500 -0.016 0.000 1.242 584 K HN 0.647 nan 8.250 nan 0.000 0.491 585 L N 1.085 122.296 121.223 -0.020 0.000 2.334 585 L HA 0.656 4.998 4.340 0.003 0.000 0.275 585 L C 1.443 178.309 176.870 -0.006 0.000 1.036 585 L CA 0.128 54.970 54.840 0.004 0.000 0.807 585 L CB 1.892 43.978 42.059 0.045 0.000 1.231 585 L HN 0.457 nan 8.230 nan 0.000 0.438 586 T N -1.045 113.515 114.554 0.010 0.000 2.926 586 T HA 0.178 4.530 4.350 0.003 0.000 0.307 586 T C -1.792 172.917 174.700 0.016 0.000 1.059 586 T CA -1.201 60.907 62.100 0.014 0.000 1.122 586 T CB 0.829 69.711 68.868 0.023 0.000 0.972 586 T HN 0.421 nan 8.240 nan 0.000 0.545 587 P HA -0.164 nan 4.420 nan 0.000 0.218 587 P C 1.227 178.508 177.300 -0.032 0.000 1.154 587 P CA 1.350 64.401 63.100 -0.082 0.000 0.872 587 P CB 0.024 31.535 31.700 -0.316 0.000 0.790 588 D N -0.712 119.691 120.400 0.005 0.000 2.144 588 D HA -0.141 4.501 4.640 0.003 0.000 0.200 588 D C 1.873 178.168 176.300 -0.009 0.000 0.978 588 D CA 1.018 55.017 54.000 -0.002 0.000 0.833 588 D CB -0.263 40.548 40.800 0.017 0.000 0.961 588 D HN 0.381 nan 8.370 nan 0.000 0.470 589 E N 0.103 120.312 120.200 0.014 0.000 2.051 589 E HA -0.160 4.192 4.350 0.003 0.000 0.192 589 E C 1.954 178.561 176.600 0.012 0.000 0.991 589 E CA 0.575 56.983 56.400 0.014 0.000 0.799 589 E CB -0.226 29.493 29.700 0.031 0.000 0.748 589 E HN 0.218 nan 8.360 nan 0.000 0.449 590 F N 1.474 121.362 119.950 -0.103 0.000 2.186 590 F HA -0.101 4.427 4.527 0.002 0.000 0.299 590 F C 2.149 177.840 175.800 -0.182 0.000 1.090 590 F CA 1.219 59.130 58.000 -0.148 0.000 1.307 590 F CB -0.202 38.697 39.000 -0.168 0.000 1.019 590 F HN -0.063 nan 8.300 nan 0.000 0.489 591 A N 0.209 122.914 122.820 -0.190 0.000 1.898 591 A HA -0.219 4.103 4.320 0.003 0.000 0.216 591 A C 2.035 179.455 177.584 -0.273 0.000 1.181 591 A CA 1.862 53.737 52.037 -0.270 0.000 0.620 591 A CB -1.183 17.738 19.000 -0.130 0.000 0.819 591 A HN 0.514 nan 8.150 nan 0.000 0.442 592 N N 0.223 118.815 118.700 -0.179 0.000 2.069 592 N HA -0.118 4.623 4.740 0.003 0.000 0.191 592 N C 1.788 177.185 175.510 -0.189 0.000 1.031 592 N CA 1.990 54.954 53.050 -0.143 0.000 0.852 592 N CB -0.379 38.058 38.487 -0.083 0.000 1.018 592 N HN 0.373 nan 8.380 nan 0.000 0.423 593 A N 0.187 122.864 122.820 -0.238 0.000 1.892 593 A HA -0.179 4.142 4.320 0.003 0.000 0.218 593 A C 2.439 179.820 177.584 -0.338 0.000 1.188 593 A CA 2.455 54.342 52.037 -0.250 0.000 0.631 593 A CB -1.319 17.534 19.000 -0.244 0.000 0.822 593 A HN 0.349 nan 8.150 nan 0.000 0.447 594 V N -2.323 117.232 119.914 -0.598 0.000 2.453 594 V HA -0.170 3.952 4.120 0.003 0.000 0.247 594 V C 2.208 178.144 176.094 -0.264 0.000 1.048 594 V CA 1.966 63.940 62.300 -0.544 0.000 1.049 594 V CB -0.955 30.394 31.823 -0.789 0.000 0.672 594 V HN 0.498 nan 8.190 nan 0.000 0.457 595 R N -0.514 119.848 120.500 -0.229 0.000 2.096 595 R HA 0.002 4.344 4.340 0.003 0.000 0.235 595 R C 2.412 178.658 176.300 -0.089 0.000 1.127 595 R CA 2.225 58.243 56.100 -0.137 0.000 0.968 595 R CB -0.426 29.802 30.300 -0.120 0.000 0.861 595 R HN 0.492 nan 8.270 nan 0.000 0.440 596 M N -0.271 119.276 119.600 -0.088 0.000 2.077 596 M HA -0.150 4.332 4.480 0.003 0.000 0.261 596 M C 2.183 178.469 176.300 -0.025 0.000 1.070 596 M CA 1.444 56.715 55.300 -0.049 0.000 1.125 596 M CB -0.126 32.448 32.600 -0.044 0.000 1.339 596 M HN -0.046 nan 8.290 nan 0.000 0.409 597 E N 1.097 121.288 120.200 -0.015 0.000 2.070 597 E HA -0.187 4.165 4.350 0.003 0.000 0.197 597 E C 1.602 178.216 176.600 0.023 0.000 1.004 597 E CA 1.688 58.106 56.400 0.030 0.000 0.805 597 E CB -0.417 29.350 29.700 0.111 0.000 0.744 597 E HN 0.458 nan 8.360 nan 0.000 0.451 598 I N 0.195 120.767 120.570 0.004 0.000 2.151 598 I HA -0.363 3.809 4.170 0.003 0.000 0.243 598 I C 2.709 178.832 176.117 0.010 0.000 1.080 598 I CA 2.211 63.514 61.300 0.006 0.000 1.339 598 I CB -0.578 37.408 38.000 -0.023 0.000 1.039 598 I HN 0.210 nan 8.210 nan 0.000 0.409 599 K N 0.255 120.654 120.400 -0.002 0.000 2.026 599 K HA -0.267 4.055 4.320 0.003 0.000 0.208 599 K C 1.676 178.280 176.600 0.007 0.000 1.048 599 K CA 2.269 58.558 56.287 0.003 0.000 0.929 599 K CB -1.390 31.105 32.500 -0.007 0.000 0.713 599 K HN 0.359 nan 8.250 nan 0.000 0.439 600 D N -0.121 120.282 120.400 0.005 0.000 2.154 600 D HA -0.187 4.455 4.640 0.003 0.000 0.190 600 D C 2.378 178.684 176.300 0.010 0.000 1.003 600 D CA 1.751 55.755 54.000 0.007 0.000 0.849 600 D CB 0.192 40.998 40.800 0.009 0.000 0.942 600 D HN 0.446 nan 8.370 nan 0.000 0.446 601 Q N -0.735 119.074 119.800 0.015 0.000 1.994 601 Q HA -0.061 4.281 4.340 0.003 0.000 0.198 601 Q C 2.550 178.559 176.000 0.016 0.000 0.976 601 Q CA 1.920 57.732 55.803 0.015 0.000 0.828 601 Q CB -1.109 27.642 28.738 0.023 0.000 0.894 601 Q HN 0.519 nan 8.270 nan 0.000 0.432 602 T N -2.565 112.005 114.554 0.027 0.000 3.043 602 T HA 0.102 4.454 4.350 0.003 0.000 0.263 602 T C 1.232 175.948 174.700 0.027 0.000 1.094 602 T CA 2.072 64.194 62.100 0.037 0.000 1.127 602 T CB -0.120 68.793 68.868 0.074 0.000 0.905 602 T HN 0.420 nan 8.240 nan 0.000 0.490 603 K N -1.106 119.307 120.400 0.021 0.000 3.407 603 K HA -0.154 4.168 4.320 0.003 0.000 0.312 603 K C 0.356 176.971 176.600 0.025 0.000 1.302 603 K CA 1.075 57.371 56.287 0.016 0.000 0.931 603 K CB -2.975 29.529 32.500 0.006 0.000 1.257 603 K HN 0.787 nan 8.250 nan 0.000 0.454 604 C N -0.249 119.077 119.300 0.043 0.000 2.493 604 C HA 0.930 5.391 4.460 0.003 0.000 0.326 604 C C 1.184 176.206 174.990 0.053 0.000 1.200 604 C CA -0.705 58.350 59.018 0.062 0.000 1.739 604 C CB 1.649 29.456 27.740 0.111 0.000 2.300 604 C HN 1.148 nan 8.230 nan 0.000 0.500 605 A N 1.594 124.443 122.820 0.047 0.000 2.327 605 A HA 0.789 5.110 4.320 0.003 0.000 0.283 605 A C -0.031 177.567 177.584 0.023 0.000 1.127 605 A CA -0.076 51.972 52.037 0.018 0.000 0.810 605 A CB 0.338 19.336 19.000 -0.004 0.000 1.066 605 A HN 1.417 nan 8.150 nan 0.000 0.492 606 A N 1.437 124.248 122.820 -0.014 0.000 2.401 606 A HA 0.771 5.092 4.320 0.003 0.000 0.310 606 A C -0.101 177.445 177.584 -0.063 0.000 1.075 606 A CA -0.455 51.561 52.037 -0.035 0.000 0.746 606 A CB 1.351 20.317 19.000 -0.057 0.000 1.277 606 A HN 0.896 nan 8.150 nan 0.000 0.425 607 S N -0.224 115.433 115.700 -0.071 0.000 2.537 607 S HA 0.717 5.189 4.470 0.003 0.000 0.301 607 S C -0.305 174.237 174.600 -0.095 0.000 1.092 607 S CA -0.399 57.760 58.200 -0.069 0.000 1.048 607 S CB 1.559 64.732 63.200 -0.046 0.000 1.053 607 S HN 1.742 nan 8.310 nan 0.000 0.501 608 V N -0.035 119.836 119.914 -0.071 0.000 2.823 608 V HA 1.025 5.147 4.120 0.003 0.000 0.312 608 V C -0.098 175.995 176.094 -0.001 0.000 1.072 608 V CA -0.612 61.641 62.300 -0.077 0.000 0.937 608 V CB 1.467 33.223 31.823 -0.112 0.000 1.013 608 V HN 0.904 nan 8.190 nan 0.000 0.430 609 G N 4.743 113.563 108.800 0.033 0.000 2.416 609 G HA2 0.700 4.662 3.960 0.003 0.000 0.324 609 G HA3 0.700 4.662 3.960 0.003 0.000 0.324 609 G C -0.926 173.977 174.900 0.006 0.000 1.194 609 G CA -0.710 44.436 45.100 0.076 0.000 0.922 609 G HN 0.738 nan 8.290 nan 0.000 0.467 610 I N 1.853 122.386 120.570 -0.062 0.000 2.406 610 I HA 0.665 4.837 4.170 0.003 0.000 0.290 610 I C 0.512 176.551 176.117 -0.129 0.000 0.999 610 I CA -0.494 60.698 61.300 -0.180 0.000 1.124 610 I CB 1.093 38.819 38.000 -0.456 0.000 1.289 610 I HN 0.622 nan 8.210 nan 0.000 0.441 611 G N 2.506 111.243 108.800 -0.105 0.000 2.708 611 G HA2 0.343 4.305 3.960 0.003 0.000 0.289 611 G HA3 0.343 4.305 3.960 0.003 0.000 0.289 611 G C 0.226 175.096 174.900 -0.050 0.000 1.416 611 G CA 0.040 45.106 45.100 -0.057 0.000 0.829 611 G HN 0.488 nan 8.290 nan 0.000 0.480 612 S N -0.749 114.932 115.700 -0.031 0.000 2.428 612 S HA 0.000 4.472 4.470 0.003 0.000 0.230 612 S C 0.929 175.509 174.600 -0.033 0.000 1.014 612 S CA 1.666 59.851 58.200 -0.025 0.000 0.957 612 S CB -0.480 62.709 63.200 -0.018 0.000 0.784 612 S HN 0.891 nan 8.310 nan 0.000 0.499 613 N N -1.113 117.561 118.700 -0.043 0.000 2.831 613 N HA 0.408 5.150 4.740 0.003 0.000 0.276 613 N C 0.410 175.880 175.510 -0.067 0.000 1.416 613 N CA -0.710 52.313 53.050 -0.044 0.000 0.799 613 N CB -0.060 38.407 38.487 -0.034 0.000 1.554 613 N HN 0.022 nan 8.380 nan 0.000 0.541 614 I N -0.394 120.134 120.570 -0.070 0.000 2.226 614 I HA -0.166 4.005 4.170 0.003 0.000 0.245 614 I C 2.034 178.055 176.117 -0.160 0.000 1.100 614 I CA 0.950 62.196 61.300 -0.091 0.000 1.374 614 I CB -0.269 37.693 38.000 -0.064 0.000 1.057 614 I HN 0.523 nan 8.210 nan 0.000 0.413 615 L N 0.801 121.885 121.223 -0.232 0.000 2.012 615 L HA -0.217 4.124 4.340 0.003 0.000 0.210 615 L C 2.284 179.033 176.870 -0.202 0.000 1.073 615 L CA 1.967 56.599 54.840 -0.346 0.000 0.748 615 L CB -0.480 41.208 42.059 -0.617 0.000 0.891 615 L HN 0.134 nan 8.230 nan 0.000 0.431 616 L N -0.730 120.408 121.223 -0.141 0.000 2.093 616 L HA -0.125 4.216 4.340 0.003 0.000 0.208 616 L C 2.705 179.527 176.870 -0.079 0.000 1.085 616 L CA 0.978 55.764 54.840 -0.090 0.000 0.755 616 L CB -0.955 41.053 42.059 -0.085 0.000 0.904 616 L HN 0.413 nan 8.230 nan 0.000 0.435 617 A N 0.312 123.087 122.820 -0.075 0.000 1.858 617 A HA -0.236 4.085 4.320 0.003 0.000 0.216 617 A C 2.389 179.967 177.584 -0.010 0.000 1.190 617 A CA 1.685 53.702 52.037 -0.033 0.000 0.617 617 A CB -0.535 18.452 19.000 -0.021 0.000 0.827 617 A HN 0.269 nan 8.150 nan 0.000 0.443 618 R N -1.910 118.502 120.500 -0.146 0.000 2.094 618 R HA -0.182 4.160 4.340 0.003 0.000 0.239 618 R C 2.278 178.546 176.300 -0.053 0.000 1.137 618 R CA 1.988 57.905 56.100 -0.305 0.000 0.943 618 R CB -0.400 29.657 30.300 -0.404 0.000 0.850 618 R HN 0.514 nan 8.270 nan 0.000 0.433 619 M N 0.084 119.678 119.600 -0.010 0.000 2.106 619 M HA -0.169 4.313 4.480 0.003 0.000 0.259 619 M C 2.075 178.519 176.300 0.239 0.000 1.068 619 M CA 1.974 57.355 55.300 0.136 0.000 1.100 619 M CB -0.225 32.516 32.600 0.235 0.000 1.351 619 M HN 0.245 nan 8.290 nan 0.000 0.404 620 A N -1.622 121.279 122.820 0.135 0.000 2.070 620 A HA -0.130 4.192 4.320 0.003 0.000 0.220 620 A C 2.083 179.787 177.584 0.200 0.000 1.159 620 A CA 1.998 54.131 52.037 0.159 0.000 0.656 620 A CB -1.144 17.917 19.000 0.102 0.000 0.800 620 A HN 0.570 nan 8.150 nan 0.000 0.453 621 T N -0.150 114.520 114.554 0.192 0.000 2.821 621 T HA -0.120 4.232 4.350 0.003 0.000 0.267 621 T C 1.977 176.761 174.700 0.140 0.000 1.046 621 T CA 1.227 63.439 62.100 0.187 0.000 1.139 621 T CB -0.240 68.818 68.868 0.317 0.000 0.871 621 T HN 0.563 nan 8.240 nan 0.000 0.454 622 R N 1.246 121.831 120.500 0.141 0.000 2.113 622 R HA -0.120 4.221 4.340 0.003 0.000 0.244 622 R C 2.447 178.788 176.300 0.068 0.000 1.142 622 R CA 1.470 57.632 56.100 0.104 0.000 0.953 622 R CB -0.272 30.082 30.300 0.090 0.000 0.860 622 R HN 0.312 nan 8.270 nan 0.000 0.438 623 K N 0.064 120.501 120.400 0.062 0.000 2.365 623 K HA -0.002 4.320 4.320 0.003 0.000 0.199 623 K C 1.803 178.370 176.600 -0.056 0.000 1.045 623 K CA 0.775 57.028 56.287 -0.056 0.000 0.962 623 K CB 0.162 32.526 32.500 -0.226 0.000 0.759 623 K HN 0.185 nan 8.250 nan 0.000 0.469 624 A N 0.851 123.691 122.820 0.033 0.000 1.984 624 A HA 0.034 4.356 4.320 0.003 0.000 0.214 624 A C 0.393 177.972 177.584 -0.009 0.000 1.173 624 A CA 0.429 52.492 52.037 0.044 0.000 0.673 624 A CB 0.049 19.097 19.000 0.080 0.000 0.830 624 A HN 0.101 nan 8.150 nan 0.000 0.453 625 K N 1.213 121.610 120.400 -0.005 0.000 2.401 625 K HA 0.289 4.611 4.320 0.003 0.000 0.278 625 K C -2.518 174.002 176.600 -0.134 0.000 1.018 625 K CA -1.257 54.993 56.287 -0.060 0.000 0.981 625 K CB 0.349 32.877 32.500 0.048 0.000 0.933 625 K HN 0.260 nan 8.250 nan 0.000 0.477 626 P HA 0.125 nan 4.420 nan 0.000 0.285 626 P C -0.895 176.259 177.300 -0.243 0.000 1.269 626 P CA -0.433 62.383 63.100 -0.473 0.000 0.844 626 P CB 0.655 31.789 31.700 -0.943 0.000 1.094 627 D N -0.735 119.552 120.400 -0.188 0.000 2.704 627 D HA -0.126 4.516 4.640 0.003 0.000 0.232 627 D C 0.061 176.313 176.300 -0.079 0.000 1.183 627 D CA 1.805 55.739 54.000 -0.111 0.000 0.647 627 D CB -1.241 39.498 40.800 -0.102 0.000 1.013 627 D HN 0.766 nan 8.370 nan 0.000 0.415 628 G N -0.262 108.499 108.800 -0.064 0.000 2.634 628 G HA2 0.663 4.625 3.960 0.003 0.000 0.309 628 G HA3 0.663 4.625 3.960 0.003 0.000 0.309 628 G C -1.439 173.452 174.900 -0.014 0.000 1.299 628 G CA -0.174 44.906 45.100 -0.034 0.000 0.798 628 G HN 0.430 nan 8.290 nan 0.000 0.490 629 Q N -1.630 118.183 119.800 0.022 0.000 2.456 629 Q HA 0.711 5.053 4.340 0.003 0.000 0.284 629 Q C -2.315 173.778 176.000 0.155 0.000 1.061 629 Q CA -1.087 54.743 55.803 0.046 0.000 0.799 629 Q CB 3.038 31.771 28.738 -0.009 0.000 1.445 629 Q HN 0.622 nan 8.270 nan 0.000 0.411 630 Y N 1.004 121.298 120.300 -0.009 0.000 2.362 630 Y HA 0.291 4.853 4.550 0.020 0.000 0.326 630 Y C -1.802 174.115 175.900 0.029 0.000 1.083 630 Y CA -0.766 57.339 58.100 0.008 0.000 1.073 630 Y CB 1.657 40.119 38.460 0.004 0.000 1.211 630 Y HN 0.905 nan 8.280 nan 0.000 0.433 631 H N 6.948 125.616 119.070 -0.670 0.000 2.640 631 H HA 0.315 4.872 4.556 0.002 0.000 0.297 631 H C -1.336 173.528 175.328 -0.774 0.000 1.073 631 H CA -0.727 55.005 56.048 -0.527 0.000 1.305 631 H CB 0.956 30.513 29.762 -0.341 0.000 1.404 631 H HN 0.683 nan 8.280 nan 0.000 0.459 632 L N 6.390 127.490 121.223 -0.206 0.000 2.385 632 L HA 0.200 4.541 4.340 0.003 0.000 0.285 632 L C -0.106 176.635 176.870 -0.215 0.000 1.125 632 L CA -0.054 54.613 54.840 -0.288 0.000 0.890 632 L CB -0.435 41.444 42.059 -0.301 0.000 1.251 632 L HN 0.518 nan 8.230 nan 0.000 0.445 633 K N 5.953 126.134 120.400 -0.365 0.000 2.202 633 K HA 0.248 4.569 4.320 0.003 0.000 0.264 633 K C -1.620 174.877 176.600 -0.171 0.000 1.010 633 K CA -1.443 54.633 56.287 -0.351 0.000 0.940 633 K CB 0.388 32.640 32.500 -0.414 0.000 0.983 633 K HN 0.290 nan 8.250 nan 0.000 0.475 634 P HA -0.251 nan 4.420 nan 0.000 0.216 634 P C 1.010 178.281 177.300 -0.049 0.000 1.153 634 P CA 1.340 64.400 63.100 -0.067 0.000 0.858 634 P CB 0.148 31.817 31.700 -0.052 0.000 0.789 635 E N 0.001 120.167 120.200 -0.056 0.000 2.338 635 E HA -0.155 4.197 4.350 0.003 0.000 0.197 635 E C 1.570 178.161 176.600 -0.013 0.000 1.007 635 E CA 1.669 58.049 56.400 -0.032 0.000 0.849 635 E CB -1.073 28.605 29.700 -0.036 0.000 0.774 635 E HN 0.326 nan 8.360 nan 0.000 0.506 636 E N 1.271 121.458 120.200 -0.021 0.000 2.447 636 E HA 0.167 4.519 4.350 0.003 0.000 0.195 636 E C 2.160 178.805 176.600 0.075 0.000 1.028 636 E CA 0.658 57.074 56.400 0.027 0.000 0.876 636 E CB -0.620 29.092 29.700 0.020 0.000 0.885 636 E HN 0.157 nan 8.360 nan 0.000 0.500 637 V N 1.950 121.885 119.914 0.035 0.000 2.223 637 V HA -0.255 3.867 4.120 0.003 0.000 0.244 637 V C 2.086 178.252 176.094 0.121 0.000 1.045 637 V CA 2.201 64.543 62.300 0.070 0.000 1.000 637 V CB -0.494 31.338 31.823 0.015 0.000 0.635 637 V HN 0.466 nan 8.190 nan 0.000 0.445 638 D N 0.080 120.518 120.400 0.064 0.000 2.149 638 D HA -0.189 4.453 4.640 0.003 0.000 0.194 638 D C 1.895 178.229 176.300 0.057 0.000 1.001 638 D CA 1.626 55.653 54.000 0.044 0.000 0.849 638 D CB -0.337 40.471 40.800 0.014 0.000 0.939 638 D HN 0.451 nan 8.370 nan 0.000 0.449 639 D N -0.920 119.526 120.400 0.077 0.000 2.162 639 D HA -0.072 4.570 4.640 0.003 0.000 0.203 639 D C 1.836 178.193 176.300 0.095 0.000 0.967 639 D CA 0.131 54.173 54.000 0.069 0.000 0.840 639 D CB -0.426 40.412 40.800 0.062 0.000 0.972 639 D HN 0.207 nan 8.370 nan 0.000 0.482 640 F N 1.218 121.174 119.950 0.009 0.000 2.126 640 F HA -0.194 4.321 4.527 -0.019 0.000 0.299 640 F C 2.101 177.900 175.800 -0.001 0.000 1.096 640 F CA 1.020 59.028 58.000 0.013 0.000 1.255 640 F CB -0.071 38.955 39.000 0.042 0.000 0.997 640 F HN -0.149 nan 8.300 nan 0.000 0.479 641 I N 0.304 120.968 120.570 0.157 0.000 2.500 641 I HA -0.117 4.054 4.170 0.003 0.000 0.252 641 I C 2.552 178.637 176.117 -0.053 0.000 1.142 641 I CA 1.017 62.345 61.300 0.047 0.000 1.451 641 I CB -0.521 37.549 38.000 0.117 0.000 1.093 641 I HN 0.057 nan 8.210 nan 0.000 0.430 642 R N 0.012 120.492 120.500 -0.033 0.000 2.120 642 R HA -0.111 4.230 4.340 0.003 0.000 0.234 642 R C 2.137 178.403 176.300 -0.057 0.000 1.123 642 R CA 1.395 57.473 56.100 -0.036 0.000 0.975 642 R CB -0.509 29.781 30.300 -0.016 0.000 0.866 642 R HN 0.490 nan 8.270 nan 0.000 0.446 643 G N -0.091 108.645 108.800 -0.105 0.000 2.494 643 G HA2 -0.111 3.851 3.960 0.003 0.000 0.216 643 G HA3 -0.111 3.851 3.960 0.003 0.000 0.216 643 G C 0.173 174.988 174.900 -0.143 0.000 1.140 643 G CA -0.257 44.772 45.100 -0.119 0.000 0.801 643 G HN 0.222 nan 8.290 nan 0.000 0.536 644 Q N 0.322 120.002 119.800 -0.199 0.000 2.304 644 Q HA 0.094 4.436 4.340 0.003 0.000 0.301 644 Q C 0.248 176.190 176.000 -0.097 0.000 1.063 644 Q CA 0.163 55.856 55.803 -0.184 0.000 0.947 644 Q CB 0.949 29.576 28.738 -0.185 0.000 1.201 644 Q HN 0.268 nan 8.270 nan 0.000 0.389 645 L N 2.013 123.188 121.223 -0.080 0.000 2.453 645 L HA -0.070 4.272 4.340 0.003 0.000 0.272 645 L C 1.791 178.641 176.870 -0.033 0.000 1.182 645 L CA -0.128 54.685 54.840 -0.044 0.000 0.858 645 L CB 0.475 42.514 42.059 -0.033 0.000 1.120 645 L HN 0.501 nan 8.230 nan 0.000 0.474 646 V N 2.029 121.932 119.914 -0.018 0.000 2.568 646 V HA -0.270 3.852 4.120 0.003 0.000 0.253 646 V C 2.264 178.351 176.094 -0.012 0.000 1.072 646 V CA 2.338 64.630 62.300 -0.013 0.000 1.084 646 V CB -0.181 31.637 31.823 -0.009 0.000 0.676 646 V HN 1.054 nan 8.190 nan 0.000 0.469 647 T N -0.827 113.721 114.554 -0.010 0.000 3.035 647 T HA -0.098 4.253 4.350 0.003 0.000 0.268 647 T C 1.407 176.095 174.700 -0.020 0.000 1.109 647 T CA 1.617 63.708 62.100 -0.014 0.000 1.119 647 T CB -0.519 68.348 68.868 -0.003 0.000 0.900 647 T HN 0.661 nan 8.240 nan 0.000 0.503 648 N N 0.123 118.811 118.700 -0.020 0.000 2.515 648 N HA 0.183 4.925 4.740 0.003 0.000 0.185 648 N C -0.254 175.245 175.510 -0.018 0.000 1.109 648 N CA -0.059 52.978 53.050 -0.021 0.000 0.903 648 N CB -0.032 38.438 38.487 -0.029 0.000 0.969 648 N HN 0.396 nan 8.380 nan 0.000 0.450 649 L N 2.589 123.810 121.223 -0.003 0.000 2.410 649 L HA 0.198 4.540 4.340 0.003 0.000 0.273 649 L C -1.941 174.956 176.870 0.044 0.000 1.144 649 L CA -1.842 53.015 54.840 0.027 0.000 0.863 649 L CB 0.008 42.123 42.059 0.093 0.000 1.140 649 L HN -0.140 nan 8.230 nan 0.000 0.463 650 P HA -0.088 nan 4.420 nan 0.000 0.259 650 P C 0.891 178.274 177.300 0.137 0.000 1.163 650 P CA 1.008 64.147 63.100 0.065 0.000 0.760 650 P CB 0.585 32.316 31.700 0.052 0.000 0.762 651 G N 1.568 110.408 108.800 0.067 0.000 2.195 651 G HA2 -0.199 3.763 3.960 0.003 0.000 0.246 651 G HA3 -0.199 3.763 3.960 0.003 0.000 0.246 651 G C -0.110 174.796 174.900 0.010 0.000 0.984 651 G CA -0.141 44.986 45.100 0.045 0.000 0.633 651 G HN 0.546 nan 8.290 nan 0.000 0.525 652 V N 1.551 121.467 119.914 0.003 0.000 2.311 652 V HA 0.739 4.860 4.120 0.003 0.000 0.275 652 V C 0.982 177.045 176.094 -0.051 0.000 1.022 652 V CA 0.223 62.509 62.300 -0.023 0.000 0.830 652 V CB 0.884 32.694 31.823 -0.022 0.000 1.012 652 V HN 0.710 nan 8.190 nan 0.000 0.452 653 G N 1.927 110.688 108.800 -0.065 0.000 2.971 653 G HA2 0.351 4.313 3.960 0.003 0.000 0.235 653 G HA3 0.351 4.313 3.960 0.003 0.000 0.235 653 G C 0.649 175.487 174.900 -0.103 0.000 1.351 653 G CA -0.299 44.702 45.100 -0.165 0.000 1.039 653 G HN 0.611 nan 8.290 nan 0.000 0.563 654 H N -0.385 118.692 119.070 0.010 0.000 2.353 654 H HA -0.122 4.436 4.556 0.002 0.000 0.298 654 H C 2.729 178.067 175.328 0.017 0.000 1.103 654 H CA 1.913 57.963 56.048 0.004 0.000 1.293 654 H CB -0.451 29.304 29.762 -0.011 0.000 1.372 654 H HN 0.368 nan 8.280 nan 0.000 0.501 655 S N -0.217 115.566 115.700 0.139 0.000 2.395 655 S HA -0.057 4.415 4.470 0.003 0.000 0.225 655 S C 2.193 176.858 174.600 0.108 0.000 1.027 655 S CA 0.651 58.913 58.200 0.105 0.000 0.965 655 S CB -0.064 63.189 63.200 0.089 0.000 0.812 655 S HN 0.272 nan 8.310 nan 0.000 0.482 656 M N 0.995 120.658 119.600 0.105 0.000 2.156 656 M HA -0.044 4.438 4.480 0.003 0.000 0.264 656 M C 2.139 178.515 176.300 0.128 0.000 1.067 656 M CA 1.922 57.308 55.300 0.143 0.000 1.131 656 M CB -0.298 32.346 32.600 0.074 0.000 1.368 656 M HN 0.531 nan 8.290 nan 0.000 0.416 657 E N -0.573 119.673 120.200 0.077 0.000 2.097 657 E HA -0.256 4.096 4.350 0.003 0.000 0.196 657 E C 1.830 178.481 176.600 0.085 0.000 1.000 657 E CA 2.075 58.517 56.400 0.069 0.000 0.804 657 E CB -0.267 29.471 29.700 0.062 0.000 0.740 657 E HN 0.443 nan 8.360 nan 0.000 0.454 658 S N -0.201 115.552 115.700 0.088 0.000 2.348 658 S HA -0.215 4.257 4.470 0.003 0.000 0.221 658 S C 2.325 176.970 174.600 0.075 0.000 1.033 658 S CA 2.465 60.706 58.200 0.068 0.000 1.010 658 S CB -0.559 62.673 63.200 0.054 0.000 0.891 658 S HN 0.471 nan 8.310 nan 0.000 0.442 659 K N 1.049 121.512 120.400 0.105 0.000 2.147 659 K HA 0.138 4.460 4.320 0.003 0.000 0.205 659 K C 2.165 178.866 176.600 0.167 0.000 1.049 659 K CA 1.517 57.867 56.287 0.106 0.000 0.936 659 K CB -1.199 31.360 32.500 0.098 0.000 0.722 659 K HN 0.584 nan 8.250 nan 0.000 0.446 660 L N -0.268 121.087 121.223 0.219 0.000 2.056 660 L HA -0.043 4.299 4.340 0.003 0.000 0.207 660 L C 3.109 180.046 176.870 0.112 0.000 1.078 660 L CA 1.058 56.017 54.840 0.200 0.000 0.749 660 L CB -0.340 41.797 42.059 0.130 0.000 0.901 660 L HN 0.441 nan 8.230 nan 0.000 0.433 661 A N -0.410 122.458 122.820 0.079 0.000 2.019 661 A HA -0.202 4.119 4.320 0.003 0.000 0.219 661 A C 2.467 180.075 177.584 0.041 0.000 1.164 661 A CA 1.761 53.828 52.037 0.050 0.000 0.644 661 A CB -0.564 18.459 19.000 0.038 0.000 0.805 661 A HN 0.504 nan 8.150 nan 0.000 0.449 662 S N -0.914 114.814 115.700 0.046 0.000 2.489 662 S HA 0.096 4.567 4.470 0.003 0.000 0.228 662 S C 1.453 176.069 174.600 0.027 0.000 0.995 662 S CA 0.949 59.166 58.200 0.027 0.000 0.934 662 S CB -0.338 62.872 63.200 0.017 0.000 0.771 662 S HN 0.424 nan 8.310 nan 0.000 0.522 663 L N 0.249 121.501 121.223 0.048 0.000 2.616 663 L HA 0.444 4.786 4.340 0.003 0.000 0.229 663 L C 1.783 178.677 176.870 0.040 0.000 1.110 663 L CA 0.494 55.362 54.840 0.047 0.000 0.884 663 L CB 0.320 42.426 42.059 0.079 0.000 1.115 663 L HN 0.572 nan 8.230 nan 0.000 0.481 664 G N 0.181 109.003 108.800 0.036 0.000 2.205 664 G HA2 -0.185 3.776 3.960 0.003 0.000 0.180 664 G HA3 -0.185 3.776 3.960 0.003 0.000 0.180 664 G C -0.080 174.835 174.900 0.025 0.000 1.004 664 G CA -0.623 44.489 45.100 0.019 0.000 0.670 664 G HN 0.089 nan 8.290 nan 0.000 0.496 665 I N 0.889 121.487 120.570 0.046 0.000 2.353 665 I HA 0.687 4.859 4.170 0.003 0.000 0.293 665 I C 1.001 177.140 176.117 0.036 0.000 0.992 665 I CA 0.921 62.250 61.300 0.048 0.000 1.268 665 I CB 1.607 39.648 38.000 0.069 0.000 1.387 665 I HN 0.249 nan 8.210 nan 0.000 0.478 666 K N 3.114 123.529 120.400 0.025 0.000 2.603 666 K HA 0.296 4.617 4.320 0.003 0.000 0.205 666 K C 0.657 177.260 176.600 0.006 0.000 1.500 666 K CA 0.822 57.118 56.287 0.016 0.000 1.059 666 K CB 0.079 32.585 32.500 0.010 0.000 1.416 666 K HN 0.678 nan 8.250 nan 0.000 0.562 667 T N -3.017 111.542 114.554 0.009 0.000 2.950 667 T HA 0.363 4.715 4.350 0.003 0.000 0.288 667 T C 1.192 175.896 174.700 0.007 0.000 1.035 667 T CA 0.041 62.140 62.100 -0.002 0.000 1.028 667 T CB 1.256 70.120 68.868 -0.006 0.000 1.109 667 T HN 0.193 nan 8.240 nan 0.000 0.514 668 C N 1.027 120.320 119.300 -0.012 0.000 2.419 668 C HA 0.110 4.572 4.460 0.003 0.000 0.281 668 C C 3.005 177.992 174.990 -0.005 0.000 1.336 668 C CA 0.910 59.920 59.018 -0.014 0.000 1.770 668 C CB -1.816 25.909 27.740 -0.026 0.000 1.929 668 C HN 1.083 nan 8.230 nan 0.000 0.509 669 G N 1.202 110.011 108.800 0.016 0.000 2.446 669 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 669 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 669 G C 1.184 176.196 174.900 0.188 0.000 1.168 669 G CA 1.333 46.470 45.100 0.061 0.000 0.771 669 G HN 0.524 nan 8.290 nan 0.000 0.551 670 D N 0.263 120.769 120.400 0.177 0.000 2.117 670 D HA -0.074 4.568 4.640 0.003 0.000 0.198 670 D C 2.397 178.841 176.300 0.240 0.000 0.982 670 D CA 0.408 54.546 54.000 0.229 0.000 0.828 670 D CB -0.403 40.449 40.800 0.087 0.000 0.967 670 D HN 0.193 nan 8.370 nan 0.000 0.464 671 L N 1.359 122.650 121.223 0.113 0.000 2.079 671 L HA -0.185 4.157 4.340 0.003 0.000 0.210 671 L C 2.143 179.031 176.870 0.030 0.000 1.081 671 L CA 1.593 56.471 54.840 0.063 0.000 0.752 671 L CB -0.706 41.354 42.059 0.002 0.000 0.896 671 L HN -0.001 nan 8.230 nan 0.000 0.433 672 Q N -1.814 117.963 119.800 -0.038 0.000 2.234 672 Q HA -0.240 4.102 4.340 0.003 0.000 0.206 672 Q C 1.753 177.632 176.000 -0.201 0.000 0.980 672 Q CA 1.842 57.518 55.803 -0.211 0.000 0.869 672 Q CB -0.267 28.282 28.738 -0.316 0.000 0.912 672 Q HN 0.599 nan 8.270 nan 0.000 0.436 673 Y N -0.569 119.718 120.300 -0.022 0.000 2.578 673 Y HA 0.015 4.566 4.550 0.001 0.000 0.297 673 Y C 0.803 176.727 175.900 0.041 0.000 1.176 673 Y CA -0.076 58.030 58.100 0.010 0.000 1.315 673 Y CB 0.280 38.748 38.460 0.012 0.000 1.031 673 Y HN 0.069 nan 8.280 nan 0.000 0.524 674 M N 0.292 119.997 119.600 0.174 0.000 2.216 674 M HA 0.150 4.632 4.480 0.003 0.000 0.356 674 M C 0.294 176.721 176.300 0.212 0.000 1.205 674 M CA 0.064 55.469 55.300 0.175 0.000 1.122 674 M CB 0.765 33.468 32.600 0.172 0.000 1.571 674 M HN -0.078 nan 8.290 nan 0.000 0.464 675 T N 3.026 117.692 114.554 0.186 0.000 2.930 675 T HA 0.035 4.387 4.350 0.003 0.000 0.306 675 T C 1.358 176.163 174.700 0.175 0.000 1.045 675 T CA -0.209 61.999 62.100 0.180 0.000 1.134 675 T CB 0.557 69.486 68.868 0.101 0.000 0.961 675 T HN 0.676 nan 8.240 nan 0.000 0.545 676 M N 4.560 124.202 119.600 0.069 0.000 2.088 676 M HA -0.179 4.302 4.480 0.003 0.000 0.256 676 M C 2.217 178.500 176.300 -0.028 0.000 1.071 676 M CA 2.516 57.738 55.300 -0.130 0.000 1.097 676 M CB -0.996 31.292 32.600 -0.521 0.000 1.315 676 M HN 0.740 nan 8.290 nan 0.000 0.406 677 A N -0.150 122.656 122.820 -0.025 0.000 1.865 677 A HA -0.143 4.178 4.320 0.003 0.000 0.217 677 A C 2.424 180.030 177.584 0.037 0.000 1.191 677 A CA 3.385 55.422 52.037 -0.001 0.000 0.623 677 A CB -1.594 17.403 19.000 -0.005 0.000 0.826 677 A HN 0.651 nan 8.150 nan 0.000 0.444 678 K N -0.892 119.544 120.400 0.060 0.000 2.063 678 K HA -0.044 4.278 4.320 0.003 0.000 0.208 678 K C 1.891 178.564 176.600 0.122 0.000 1.048 678 K CA 1.802 58.135 56.287 0.076 0.000 0.928 678 K CB -1.172 31.380 32.500 0.086 0.000 0.713 678 K HN 0.292 nan 8.250 nan 0.000 0.442 679 L N 1.504 122.834 121.223 0.178 0.000 2.083 679 L HA -0.124 4.217 4.340 0.003 0.000 0.209 679 L C 2.669 179.710 176.870 0.285 0.000 1.083 679 L CA 1.814 56.834 54.840 0.300 0.000 0.752 679 L CB -0.752 41.449 42.059 0.237 0.000 0.899 679 L HN 0.545 nan 8.230 nan 0.000 0.433 680 Q N -0.770 119.113 119.800 0.139 0.000 2.172 680 Q HA -0.152 4.190 4.340 0.003 0.000 0.200 680 Q C 2.208 178.245 176.000 0.062 0.000 0.964 680 Q CA 1.684 57.541 55.803 0.091 0.000 0.855 680 Q CB -0.043 28.713 28.738 0.031 0.000 0.918 680 Q HN 0.576 nan 8.270 nan 0.000 0.444 681 K N 0.484 120.905 120.400 0.036 0.000 2.432 681 K HA 0.021 4.342 4.320 0.003 0.000 0.196 681 K C 1.432 177.996 176.600 -0.059 0.000 1.038 681 K CA 1.401 57.684 56.287 -0.006 0.000 0.986 681 K CB -0.540 31.955 32.500 -0.009 0.000 0.782 681 K HN 0.442 nan 8.250 nan 0.000 0.485 682 E N -1.205 118.935 120.200 -0.099 0.000 2.562 682 E HA 0.465 4.817 4.350 0.003 0.000 0.214 682 E C 1.028 177.215 176.600 -0.689 0.000 0.979 682 E CA 0.277 56.457 56.400 -0.368 0.000 1.002 682 E CB -0.129 29.303 29.700 -0.446 0.000 1.048 682 E HN 0.600 nan 8.360 nan 0.000 0.488 683 F N -1.011 118.941 119.950 0.003 0.000 2.925 683 F HA 0.507 5.037 4.527 0.004 0.000 0.359 683 F C 1.122 176.918 175.800 -0.007 0.000 1.038 683 F CA 0.281 58.281 58.000 -0.001 0.000 1.130 683 F CB 1.955 40.955 39.000 0.001 0.000 1.093 683 F HN 0.417 nan 8.300 nan 0.000 0.561 684 G N 1.387 110.263 108.800 0.127 0.000 2.629 684 G HA2 -0.088 3.873 3.960 0.003 0.000 0.686 684 G HA3 -0.088 3.873 3.960 0.003 0.000 0.686 684 G C -2.192 172.745 174.900 0.061 0.000 1.232 684 G CA -0.655 44.487 45.100 0.070 0.000 0.803 684 G HN -0.127 nan 8.290 nan 0.000 0.638 685 P HA -0.163 nan 4.420 nan 0.000 0.215 685 P C 1.639 178.937 177.300 -0.003 0.000 1.157 685 P CA 1.687 64.792 63.100 0.009 0.000 0.874 685 P CB 0.081 31.779 31.700 -0.002 0.000 0.790 686 K N -0.829 119.569 120.400 -0.005 0.000 2.044 686 K HA 0.007 4.329 4.320 0.003 0.000 0.204 686 K C 2.259 178.828 176.600 -0.052 0.000 1.049 686 K CA 1.408 57.677 56.287 -0.030 0.000 0.945 686 K CB -1.165 31.320 32.500 -0.025 0.000 0.724 686 K HN 0.164 nan 8.250 nan 0.000 0.440 687 T N 0.559 115.101 114.554 -0.022 0.000 2.708 687 T HA -0.110 4.242 4.350 0.003 0.000 0.266 687 T C 1.992 176.648 174.700 -0.074 0.000 1.037 687 T CA 1.592 63.664 62.100 -0.047 0.000 1.146 687 T CB -0.623 68.265 68.868 0.032 0.000 0.865 687 T HN 0.421 nan 8.240 nan 0.000 0.435 688 G N 0.770 109.585 108.800 0.024 0.000 2.442 688 G HA2 -0.293 3.669 3.960 0.003 0.000 0.219 688 G HA3 -0.293 3.669 3.960 0.003 0.000 0.219 688 G C 1.458 176.359 174.900 0.002 0.000 1.141 688 G CA 1.051 46.179 45.100 0.048 0.000 0.763 688 G HN 0.546 nan 8.290 nan 0.000 0.554 689 Q N -0.707 119.073 119.800 -0.033 0.000 2.079 689 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 689 Q C 2.407 178.357 176.000 -0.083 0.000 0.974 689 Q CA 1.136 56.908 55.803 -0.051 0.000 0.840 689 Q CB -0.230 28.467 28.738 -0.069 0.000 0.898 689 Q HN 0.462 nan 8.270 nan 0.000 0.430 690 M N 0.298 119.779 119.600 -0.198 0.000 2.175 690 M HA -0.132 4.349 4.480 0.003 0.000 0.264 690 M C 1.766 177.838 176.300 -0.380 0.000 1.063 690 M CA 1.271 56.302 55.300 -0.449 0.000 1.119 690 M CB -0.237 32.033 32.600 -0.550 0.000 1.377 690 M HN 0.361 nan 8.290 nan 0.000 0.415 691 L N -1.118 119.982 121.223 -0.205 0.000 2.072 691 L HA -0.229 4.113 4.340 0.003 0.000 0.205 691 L C 2.508 179.368 176.870 -0.016 0.000 1.079 691 L CA 1.261 56.019 54.840 -0.138 0.000 0.752 691 L CB -0.930 40.977 42.059 -0.252 0.000 0.906 691 L HN 0.261 nan 8.230 nan 0.000 0.436 692 Y N 0.837 121.086 120.300 -0.085 0.000 2.165 692 Y HA -0.281 4.272 4.550 0.005 0.000 0.286 692 Y C 2.732 178.630 175.900 -0.003 0.000 1.155 692 Y CA 1.653 59.733 58.100 -0.034 0.000 1.164 692 Y CB 0.011 38.455 38.460 -0.028 0.000 0.978 692 Y HN -0.007 nan 8.280 nan 0.000 0.513 693 R N -1.468 119.147 120.500 0.193 0.000 2.062 693 R HA -0.080 4.262 4.340 0.003 0.000 0.226 693 R C 2.038 178.488 176.300 0.250 0.000 1.125 693 R CA 1.230 57.445 56.100 0.192 0.000 0.966 693 R CB -0.434 29.966 30.300 0.168 0.000 0.861 693 R HN 0.248 nan 8.270 nan 0.000 0.433 694 F N 0.929 120.875 119.950 -0.006 0.000 2.134 694 F HA -0.189 4.341 4.527 0.006 0.000 0.299 694 F C 2.496 178.273 175.800 -0.039 0.000 1.097 694 F CA 0.587 58.575 58.000 -0.020 0.000 1.264 694 F CB -1.198 37.786 39.000 -0.026 0.000 1.001 694 F HN 0.204 nan 8.300 nan 0.000 0.479 695 C N 0.113 119.486 119.300 0.121 0.000 2.485 695 C HA 0.047 4.509 4.460 0.003 0.000 0.283 695 C C 2.013 176.983 174.990 -0.034 0.000 1.478 695 C CA 0.081 59.106 59.018 0.013 0.000 1.741 695 C CB -1.768 25.947 27.740 -0.043 0.000 1.675 695 C HN 0.360 nan 8.230 nan 0.000 0.573 696 R N 0.145 120.632 120.500 -0.021 0.000 2.508 696 R HA 0.309 4.651 4.340 0.003 0.000 0.300 696 R C 1.606 177.913 176.300 0.012 0.000 0.970 696 R CA 0.521 56.597 56.100 -0.040 0.000 1.102 696 R CB 0.298 30.545 30.300 -0.089 0.000 1.246 696 R HN 0.571 nan 8.270 nan 0.000 0.539 697 G N 1.555 110.377 108.800 0.036 0.000 2.153 697 G HA2 -0.285 3.676 3.960 0.003 0.000 0.252 697 G HA3 -0.285 3.676 3.960 0.003 0.000 0.252 697 G C 0.002 174.919 174.900 0.029 0.000 0.994 697 G CA -0.001 45.112 45.100 0.022 0.000 0.698 697 G HN 0.183 nan 8.290 nan 0.000 0.521 698 L N 0.770 122.047 121.223 0.089 0.000 2.265 698 L HA 0.644 4.986 4.340 0.003 0.000 0.288 698 L C -0.229 176.765 176.870 0.206 0.000 1.058 698 L CA -0.601 54.311 54.840 0.120 0.000 0.809 698 L CB 1.399 43.535 42.059 0.128 0.000 1.179 698 L HN 0.140 nan 8.230 nan 0.000 0.429 699 D N 1.991 122.472 120.400 0.134 0.000 2.891 699 D HA 0.129 4.771 4.640 0.003 0.000 0.224 699 D C -0.374 175.988 176.300 0.104 0.000 1.321 699 D CA -0.426 53.683 54.000 0.181 0.000 0.929 699 D CB 1.768 42.584 40.800 0.027 0.000 1.551 699 D HN 0.582 nan 8.370 nan 0.000 0.574 700 D N 2.232 122.700 120.400 0.113 0.000 2.441 700 D HA 0.040 4.682 4.640 0.003 0.000 0.210 700 D C 0.042 176.375 176.300 0.056 0.000 1.102 700 D CA -0.210 53.829 54.000 0.066 0.000 0.840 700 D CB 0.093 40.926 40.800 0.055 0.000 0.990 700 D HN 0.200 nan 8.370 nan 0.000 0.505 701 R N 2.499 123.044 120.500 0.075 0.000 2.486 701 R HA 0.166 4.508 4.340 0.003 0.000 0.303 701 R C -1.895 174.428 176.300 0.037 0.000 0.958 701 R CA -0.645 55.491 56.100 0.060 0.000 1.077 701 R CB -0.160 30.189 30.300 0.082 0.000 0.921 701 R HN 0.243 nan 8.270 nan 0.000 0.406 702 P HA 0.001 nan 4.420 nan 0.000 0.274 702 P C -0.279 177.035 177.300 0.022 0.000 1.246 702 P CA -0.479 62.632 63.100 0.018 0.000 0.795 702 P CB 0.636 32.346 31.700 0.016 0.000 1.006 703 V N 0.252 120.176 119.914 0.017 0.000 2.521 703 V HA 0.245 4.366 4.120 0.003 0.000 0.286 703 V C 0.409 176.522 176.094 0.032 0.000 1.034 703 V CA -0.416 61.899 62.300 0.026 0.000 1.045 703 V CB -0.222 31.615 31.823 0.024 0.000 0.974 703 V HN 0.302 nan 8.190 nan 0.000 0.480 704 R N 4.473 124.997 120.500 0.039 0.000 2.242 704 R HA 0.242 4.584 4.340 0.003 0.000 0.334 704 R C 1.349 177.676 176.300 0.044 0.000 1.071 704 R CA 0.626 56.749 56.100 0.039 0.000 0.922 704 R CB 1.187 31.510 30.300 0.039 0.000 1.023 704 R HN 1.060 nan 8.270 nan 0.000 0.458 705 T N -1.650 112.926 114.554 0.037 0.000 3.054 705 T HA 0.027 4.379 4.350 0.003 0.000 0.259 705 T C 0.758 175.473 174.700 0.025 0.000 1.092 705 T CA 0.563 62.685 62.100 0.038 0.000 1.121 705 T CB 0.291 69.180 68.868 0.034 0.000 0.912 705 T HN 0.530 nan 8.240 nan 0.000 0.489 706 E N 1.260 121.473 120.200 0.022 0.000 2.185 706 E HA 0.603 4.955 4.350 0.003 0.000 0.261 706 E C -0.886 175.726 176.600 0.019 0.000 0.879 706 E CA -1.062 55.347 56.400 0.014 0.000 0.756 706 E CB 0.863 30.568 29.700 0.008 0.000 1.152 706 E HN 0.499 nan 8.360 nan 0.000 0.416 707 K N 1.336 121.748 120.400 0.020 0.000 2.463 707 K HA 0.640 4.962 4.320 0.003 0.000 0.255 707 K C -0.383 176.228 176.600 0.018 0.000 0.942 707 K CA -0.621 55.680 56.287 0.023 0.000 0.814 707 K CB 1.869 34.387 32.500 0.031 0.000 1.122 707 K HN 0.699 nan 8.250 nan 0.000 0.425 708 E N 2.559 122.768 120.200 0.016 0.000 2.216 708 E HA 0.238 4.590 4.350 0.003 0.000 0.279 708 E C -0.341 176.268 176.600 0.015 0.000 0.997 708 E CA -0.901 55.507 56.400 0.013 0.000 0.817 708 E CB 1.130 30.837 29.700 0.011 0.000 1.096 708 E HN 0.435 nan 8.360 nan 0.000 0.393 709 R N 1.455 121.963 120.500 0.013 0.000 2.570 709 R HA 0.125 4.467 4.340 0.003 0.000 0.277 709 R C 0.572 176.882 176.300 0.016 0.000 1.039 709 R CA 0.421 56.529 56.100 0.013 0.000 1.065 709 R CB 0.530 30.835 30.300 0.008 0.000 0.964 709 R HN 0.579 nan 8.270 nan 0.000 0.428 710 K N 0.869 121.281 120.400 0.020 0.000 2.436 710 K HA 0.146 4.468 4.320 0.003 0.000 0.198 710 K C -0.089 176.528 176.600 0.028 0.000 1.174 710 K CA 0.530 56.831 56.287 0.023 0.000 0.951 710 K CB 0.621 33.136 32.500 0.025 0.000 1.040 710 K HN 0.683 nan 8.250 nan 0.000 0.536 711 S N -0.129 115.590 115.700 0.032 0.000 2.569 711 S HA 0.639 5.111 4.470 0.003 0.000 0.280 711 S C -0.655 173.960 174.600 0.025 0.000 1.111 711 S CA -0.710 57.514 58.200 0.041 0.000 0.887 711 S CB 2.418 65.660 63.200 0.070 0.000 1.095 711 S HN -0.178 nan 8.310 nan 0.000 0.476 712 V N 2.456 122.380 119.914 0.017 0.000 2.588 712 V HA 0.879 5.001 4.120 0.003 0.000 0.304 712 V C -0.174 175.900 176.094 -0.034 0.000 1.042 712 V CA -0.111 62.182 62.300 -0.011 0.000 0.877 712 V CB 1.489 33.302 31.823 -0.017 0.000 0.996 712 V HN 1.287 nan 8.190 nan 0.000 0.425 713 S N 3.130 118.783 115.700 -0.078 0.000 2.671 713 S HA 0.997 5.469 4.470 0.003 0.000 0.277 713 S C -0.888 173.619 174.600 -0.156 0.000 1.165 713 S CA -0.293 57.792 58.200 -0.191 0.000 0.822 713 S CB 2.409 65.376 63.200 -0.388 0.000 1.150 713 S HN 1.917 nan 8.310 nan 0.000 0.479 714 A N 0.978 123.687 122.820 -0.184 0.000 2.500 714 A HA 0.720 5.042 4.320 0.003 0.000 0.291 714 A C -1.136 176.476 177.584 0.047 0.000 1.048 714 A CA -0.618 51.416 52.037 -0.006 0.000 0.791 714 A CB 0.971 19.992 19.000 0.034 0.000 1.309 714 A HN 1.087 nan 8.150 nan 0.000 0.397 715 E N 2.176 122.490 120.200 0.189 0.000 2.331 715 E HA 0.736 5.088 4.350 0.003 0.000 0.275 715 E C -1.556 175.182 176.600 0.231 0.000 0.895 715 E CA -0.810 55.707 56.400 0.195 0.000 0.753 715 E CB 2.083 31.884 29.700 0.168 0.000 1.216 715 E HN 0.448 nan 8.360 nan 0.000 0.434 716 I N 2.605 123.251 120.570 0.127 0.000 2.439 716 I HA 0.275 4.447 4.170 0.003 0.000 0.283 716 I C -0.280 175.799 176.117 -0.063 0.000 1.023 716 I CA -0.837 60.389 61.300 -0.123 0.000 1.100 716 I CB 1.382 39.204 38.000 -0.297 0.000 1.238 716 I HN 0.516 nan 8.210 nan 0.000 0.445 717 N N 5.464 124.157 118.700 -0.011 0.000 2.338 717 N HA 0.136 4.878 4.740 0.003 0.000 0.251 717 N C -1.085 174.516 175.510 0.152 0.000 1.199 717 N CA -0.067 53.046 53.050 0.104 0.000 0.879 717 N CB 1.023 39.641 38.487 0.220 0.000 1.159 717 N HN 0.528 nan 8.380 nan 0.000 0.514 718 Y N -0.539 119.645 120.300 -0.194 0.000 2.504 718 Y HA 0.446 4.998 4.550 0.003 0.000 0.344 718 Y C 0.872 176.644 175.900 -0.213 0.000 1.023 718 Y CA -0.387 57.615 58.100 -0.163 0.000 1.020 718 Y CB 1.544 39.980 38.460 -0.040 0.000 1.282 718 Y HN 0.172 nan 8.280 nan 0.000 0.454 719 G N 4.581 112.831 108.800 -0.916 0.000 2.203 719 G HA2 -0.253 3.709 3.960 0.003 0.000 0.263 719 G HA3 -0.253 3.709 3.960 0.003 0.000 0.263 719 G C -0.478 174.150 174.900 -0.453 0.000 1.012 719 G CA 0.373 45.108 45.100 -0.608 0.000 0.749 719 G HN 0.466 nan 8.290 nan 0.000 0.512 720 I N 0.980 121.231 120.570 -0.531 0.000 2.301 720 I HA 0.462 4.634 4.170 0.003 0.000 0.292 720 I C 0.223 175.877 176.117 -0.772 0.000 1.046 720 I CA -0.354 60.485 61.300 -0.768 0.000 1.282 720 I CB 0.960 38.593 38.000 -0.611 0.000 1.409 720 I HN 0.014 nan 8.210 nan 0.000 0.484 721 R N 7.090 126.999 120.500 -0.985 0.000 2.518 721 R HA 0.506 4.847 4.340 0.003 0.000 0.296 721 R C -1.251 174.599 176.300 -0.750 0.000 1.080 721 R CA -0.529 55.162 56.100 -0.682 0.000 0.922 721 R CB 1.698 31.733 30.300 -0.442 0.000 1.184 721 R HN 0.306 nan 8.270 nan 0.000 0.445 722 F N -0.380 119.449 119.950 -0.201 0.000 2.556 722 F HA 0.441 4.970 4.527 0.003 0.000 0.327 722 F C 1.388 177.132 175.800 -0.092 0.000 1.059 722 F CA -0.704 57.203 58.000 -0.155 0.000 0.953 722 F CB 2.355 41.271 39.000 -0.140 0.000 1.227 722 F HN 0.296 nan 8.300 nan 0.000 0.478 723 T N -1.579 113.062 114.554 0.146 0.000 3.071 723 T HA 0.055 4.407 4.350 0.003 0.000 0.239 723 T C -0.033 174.709 174.700 0.070 0.000 0.997 723 T CA -0.016 62.127 62.100 0.071 0.000 1.134 723 T CB 0.120 69.010 68.868 0.037 0.000 0.928 723 T HN 0.581 nan 8.240 nan 0.000 0.453 724 Q N 0.899 120.737 119.800 0.064 0.000 2.377 724 Q HA 0.414 4.756 4.340 0.003 0.000 0.271 724 Q C -2.706 173.306 176.000 0.020 0.000 1.077 724 Q CA -2.341 53.485 55.803 0.037 0.000 0.820 724 Q CB 2.077 30.827 28.738 0.021 0.000 1.347 724 Q HN -0.126 nan 8.270 nan 0.000 0.444 725 P HA -0.304 nan 4.420 nan 0.000 0.218 725 P C 0.937 178.254 177.300 0.028 0.000 1.154 725 P CA 2.236 65.394 63.100 0.098 0.000 0.872 725 P CB 0.077 31.843 31.700 0.111 0.000 0.790 726 K N 0.222 120.622 120.400 -0.000 0.000 2.211 726 K HA -0.143 4.179 4.320 0.003 0.000 0.203 726 K C 1.907 178.450 176.600 -0.096 0.000 1.050 726 K CA 1.415 57.687 56.287 -0.024 0.000 0.945 726 K CB -0.636 31.861 32.500 -0.003 0.000 0.732 726 K HN 0.292 nan 8.250 nan 0.000 0.451 727 E N 1.270 121.381 120.200 -0.149 0.000 2.112 727 E HA -0.055 4.297 4.350 0.003 0.000 0.190 727 E C 2.144 178.399 176.600 -0.576 0.000 0.979 727 E CA 0.729 56.997 56.400 -0.219 0.000 0.814 727 E CB -0.201 29.450 29.700 -0.081 0.000 0.762 727 E HN 0.325 nan 8.360 nan 0.000 0.460 728 A N 2.044 124.338 122.820 -0.876 0.000 1.883 728 A HA -0.239 4.082 4.320 0.003 0.000 0.217 728 A C 2.076 179.294 177.584 -0.610 0.000 1.186 728 A CA 1.769 53.113 52.037 -1.155 0.000 0.624 728 A CB -0.575 17.971 19.000 -0.757 0.000 0.822 728 A HN 0.305 nan 8.150 nan 0.000 0.444 729 E N -0.506 119.482 120.200 -0.353 0.000 2.077 729 E HA -0.121 4.231 4.350 0.003 0.000 0.193 729 E C 2.316 178.816 176.600 -0.168 0.000 0.989 729 E CA 0.951 57.221 56.400 -0.217 0.000 0.800 729 E CB -0.267 29.415 29.700 -0.029 0.000 0.746 729 E HN 0.623 nan 8.360 nan 0.000 0.452 730 A N 0.710 123.447 122.820 -0.137 0.000 1.902 730 A HA -0.187 4.134 4.320 0.003 0.000 0.217 730 A C 1.956 179.496 177.584 -0.073 0.000 1.181 730 A CA 1.057 53.045 52.037 -0.082 0.000 0.623 730 A CB -0.680 18.292 19.000 -0.047 0.000 0.818 730 A HN 0.359 nan 8.150 nan 0.000 0.443 731 F N 0.117 119.926 119.950 -0.236 0.000 2.146 731 F HA -0.120 4.409 4.527 0.003 0.000 0.298 731 F C 1.782 177.506 175.800 -0.127 0.000 1.096 731 F CA 1.280 59.191 58.000 -0.150 0.000 1.275 731 F CB -0.185 38.731 39.000 -0.141 0.000 1.008 731 F HN 0.135 nan 8.300 nan 0.000 0.480 732 L N -0.071 121.043 121.223 -0.182 0.000 2.012 732 L HA -0.239 4.103 4.340 0.003 0.000 0.210 732 L C 2.326 179.058 176.870 -0.230 0.000 1.073 732 L CA 1.437 56.138 54.840 -0.232 0.000 0.748 732 L CB -1.515 40.393 42.059 -0.252 0.000 0.891 732 L HN 0.180 nan 8.230 nan 0.000 0.431 733 L N -1.232 119.883 121.223 -0.181 0.000 2.042 733 L HA -0.192 4.149 4.340 0.003 0.000 0.210 733 L C 2.773 179.553 176.870 -0.150 0.000 1.076 733 L CA 1.844 56.604 54.840 -0.134 0.000 0.749 733 L CB -1.142 40.862 42.059 -0.091 0.000 0.893 733 L HN 0.310 nan 8.230 nan 0.000 0.432 734 S N -1.291 114.287 115.700 -0.202 0.000 2.402 734 S HA -0.117 4.355 4.470 0.003 0.000 0.229 734 S C 1.885 176.338 174.600 -0.244 0.000 1.021 734 S CA 0.715 58.799 58.200 -0.194 0.000 0.974 734 S CB -0.200 62.895 63.200 -0.175 0.000 0.800 734 S HN 0.285 nan 8.310 nan 0.000 0.484 735 L N 1.295 122.286 121.223 -0.388 0.000 2.313 735 L HA 0.208 4.550 4.340 0.003 0.000 0.214 735 L C 2.225 179.005 176.870 -0.150 0.000 1.119 735 L CA 1.190 55.848 54.840 -0.303 0.000 0.809 735 L CB -0.647 41.164 42.059 -0.412 0.000 0.933 735 L HN 0.205 nan 8.230 nan 0.000 0.449 736 S N -0.607 115.010 115.700 -0.138 0.000 2.368 736 S HA -0.157 4.315 4.470 0.003 0.000 0.224 736 S C 1.756 176.318 174.600 -0.063 0.000 1.029 736 S CA 1.177 59.327 58.200 -0.084 0.000 0.988 736 S CB -0.177 62.978 63.200 -0.076 0.000 0.838 736 S HN 0.512 nan 8.310 nan 0.000 0.462 737 E N 0.730 120.890 120.200 -0.067 0.000 2.058 737 E HA -0.236 4.116 4.350 0.003 0.000 0.194 737 E C 2.162 178.740 176.600 -0.036 0.000 0.997 737 E CA 1.305 57.679 56.400 -0.044 0.000 0.801 737 E CB -0.134 29.542 29.700 -0.039 0.000 0.746 737 E HN 0.343 nan 8.360 nan 0.000 0.450 738 E N 0.845 121.022 120.200 -0.039 0.000 2.085 738 E HA -0.181 4.171 4.350 0.003 0.000 0.194 738 E C 1.872 178.451 176.600 -0.035 0.000 0.994 738 E CA 0.910 57.297 56.400 -0.023 0.000 0.801 738 E CB -0.113 29.597 29.700 0.016 0.000 0.743 738 E HN 0.144 nan 8.360 nan 0.000 0.453 739 I N 0.959 121.506 120.570 -0.039 0.000 2.179 739 I HA -0.255 3.916 4.170 0.003 0.000 0.242 739 I C 2.502 178.599 176.117 -0.032 0.000 1.088 739 I CA 1.508 62.785 61.300 -0.039 0.000 1.357 739 I CB -1.274 36.704 38.000 -0.037 0.000 1.051 739 I HN 0.399 nan 8.210 nan 0.000 0.409 740 Q N 0.950 120.733 119.800 -0.029 0.000 2.077 740 Q HA -0.248 4.094 4.340 0.003 0.000 0.206 740 Q C 2.400 178.387 176.000 -0.022 0.000 0.989 740 Q CA 1.917 57.706 55.803 -0.023 0.000 0.853 740 Q CB -0.035 28.691 28.738 -0.021 0.000 0.907 740 Q HN 0.410 nan 8.270 nan 0.000 0.418 741 R N -0.290 120.195 120.500 -0.025 0.000 2.091 741 R HA -0.138 4.204 4.340 0.003 0.000 0.238 741 R C 2.352 178.633 176.300 -0.032 0.000 1.136 741 R CA 1.693 57.777 56.100 -0.026 0.000 0.959 741 R CB -0.184 30.100 30.300 -0.026 0.000 0.856 741 R HN 0.242 nan 8.270 nan 0.000 0.437 742 R N 0.135 120.611 120.500 -0.040 0.000 2.193 742 R HA 0.024 4.366 4.340 0.003 0.000 0.213 742 R C 2.089 178.369 176.300 -0.033 0.000 1.055 742 R CA 0.626 56.699 56.100 -0.046 0.000 0.995 742 R CB 0.031 30.294 30.300 -0.062 0.000 0.893 742 R HN 0.198 nan 8.270 nan 0.000 0.459 743 L N -0.196 121.012 121.223 -0.025 0.000 2.127 743 L HA -0.036 4.306 4.340 0.003 0.000 0.203 743 L C 2.024 178.886 176.870 -0.013 0.000 1.080 743 L CA 1.042 55.872 54.840 -0.017 0.000 0.768 743 L CB -0.209 41.842 42.059 -0.013 0.000 0.924 743 L HN 0.128 nan 8.230 nan 0.000 0.444 744 E N 0.444 120.636 120.200 -0.014 0.000 2.070 744 E HA -0.273 4.079 4.350 0.003 0.000 0.197 744 E C 2.261 178.854 176.600 -0.011 0.000 1.004 744 E CA 1.382 57.776 56.400 -0.010 0.000 0.805 744 E CB -0.181 29.513 29.700 -0.010 0.000 0.744 744 E HN 0.482 nan 8.360 nan 0.000 0.451 745 A N 0.638 123.449 122.820 -0.015 0.000 1.978 745 A HA -0.195 4.126 4.320 0.003 0.000 0.220 745 A C 2.311 179.888 177.584 -0.012 0.000 1.170 745 A CA 2.162 54.190 52.037 -0.015 0.000 0.636 745 A CB -0.709 18.276 19.000 -0.025 0.000 0.810 745 A HN 0.418 nan 8.150 nan 0.000 0.448 746 T N -5.077 109.469 114.554 -0.013 0.000 3.040 746 T HA 0.423 4.775 4.350 0.003 0.000 0.250 746 T C 1.264 175.962 174.700 -0.005 0.000 1.058 746 T CA 1.010 63.105 62.100 -0.009 0.000 0.988 746 T CB 0.165 69.026 68.868 -0.011 0.000 0.993 746 T HN 1.725 nan 8.240 nan 0.000 0.519 747 G N 1.995 110.792 108.800 -0.005 0.000 2.198 747 G HA2 -0.194 3.767 3.960 0.003 0.000 0.257 747 G HA3 -0.194 3.767 3.960 0.003 0.000 0.257 747 G C -0.073 174.826 174.900 -0.002 0.000 1.042 747 G CA 0.282 45.381 45.100 -0.002 0.000 0.791 747 G HN 0.488 nan 8.290 nan 0.000 0.502 748 M N -0.882 118.717 119.600 -0.003 0.000 2.578 748 M HA 0.569 5.050 4.480 0.003 0.000 0.321 748 M C 0.338 176.637 176.300 -0.001 0.000 1.182 748 M CA -0.461 54.838 55.300 -0.001 0.000 0.965 748 M CB 2.093 34.693 32.600 -0.000 0.000 1.694 748 M HN 0.127 nan 8.290 nan 0.000 0.461 749 K N -0.133 120.268 120.400 0.001 0.000 2.281 749 K HA 0.805 5.127 4.320 0.003 0.000 0.242 749 K C -0.261 176.342 176.600 0.005 0.000 0.971 749 K CA -0.636 55.653 56.287 0.002 0.000 0.834 749 K CB 2.464 34.965 32.500 0.002 0.000 1.181 749 K HN 0.896 nan 8.250 nan 0.000 0.435 750 G N 0.788 109.592 108.800 0.006 0.000 2.524 750 G HA2 0.300 4.262 3.960 0.003 0.000 0.310 750 G HA3 0.300 4.262 3.960 0.003 0.000 0.310 750 G C -0.349 174.559 174.900 0.012 0.000 1.279 750 G CA -0.372 44.735 45.100 0.011 0.000 0.974 750 G HN 0.530 nan 8.290 nan 0.000 0.484 751 K N -0.320 120.089 120.400 0.015 0.000 2.262 751 K HA 0.151 4.473 4.320 0.003 0.000 0.200 751 K C 1.023 177.635 176.600 0.018 0.000 1.058 751 K CA 0.054 56.350 56.287 0.015 0.000 0.974 751 K CB 0.438 32.946 32.500 0.014 0.000 0.910 751 K HN 0.365 nan 8.250 nan 0.000 0.484 752 R N 1.567 122.081 120.500 0.023 0.000 2.295 752 R HA 0.244 4.586 4.340 0.003 0.000 0.324 752 R C -1.430 174.894 176.300 0.039 0.000 0.968 752 R CA -0.480 55.637 56.100 0.029 0.000 0.837 752 R CB 0.605 30.922 30.300 0.028 0.000 1.133 752 R HN -0.097 nan 8.270 nan 0.000 0.450 753 L N 3.165 124.412 121.223 0.040 0.000 2.346 753 L HA 0.500 4.842 4.340 0.003 0.000 0.276 753 L C -0.293 176.614 176.870 0.062 0.000 1.006 753 L CA -0.353 54.518 54.840 0.051 0.000 0.817 753 L CB 2.055 44.136 42.059 0.037 0.000 1.272 753 L HN 0.649 nan 8.230 nan 0.000 0.421 754 T N 4.051 118.663 114.554 0.095 0.000 2.848 754 T HA 0.517 4.868 4.350 0.003 0.000 0.285 754 T C -0.605 174.177 174.700 0.136 0.000 0.995 754 T CA -0.434 61.723 62.100 0.095 0.000 0.970 754 T CB 1.603 70.511 68.868 0.067 0.000 0.976 754 T HN 0.308 nan 8.240 nan 0.000 0.441 755 L N 3.480 124.766 121.223 0.105 0.000 2.287 755 L HA 0.624 4.965 4.340 0.003 0.000 0.287 755 L C -0.380 176.560 176.870 0.116 0.000 1.022 755 L CA -0.703 54.210 54.840 0.122 0.000 0.814 755 L CB 1.320 43.444 42.059 0.108 0.000 1.217 755 L HN 0.578 nan 8.230 nan 0.000 0.420 756 K N 5.406 125.892 120.400 0.143 0.000 2.413 756 K HA 0.527 4.849 4.320 0.003 0.000 0.257 756 K C -1.278 175.397 176.600 0.124 0.000 0.946 756 K CA -0.567 55.783 56.287 0.106 0.000 0.823 756 K CB 1.287 33.829 32.500 0.070 0.000 1.109 756 K HN 0.408 nan 8.250 nan 0.000 0.427 757 I N 5.089 125.724 120.570 0.109 0.000 2.378 757 I HA 0.307 4.479 4.170 0.003 0.000 0.291 757 I C -0.029 176.131 176.117 0.071 0.000 0.992 757 I CA -0.715 60.653 61.300 0.112 0.000 1.154 757 I CB 1.515 39.612 38.000 0.161 0.000 1.315 757 I HN 0.741 nan 8.210 nan 0.000 0.448 758 M N 5.539 125.166 119.600 0.046 0.000 2.180 758 M HA 0.356 4.838 4.480 0.003 0.000 0.358 758 M C -0.422 175.886 176.300 0.014 0.000 1.233 758 M CA -0.243 55.059 55.300 0.004 0.000 1.114 758 M CB 1.743 34.311 32.600 -0.053 0.000 1.594 758 M HN 0.352 nan 8.290 nan 0.000 0.467 759 V N 4.718 124.637 119.914 0.008 0.000 2.735 759 V HA 0.451 4.573 4.120 0.003 0.000 0.310 759 V C -0.390 175.700 176.094 -0.006 0.000 1.061 759 V CA -0.876 61.431 62.300 0.012 0.000 0.913 759 V CB 2.144 33.983 31.823 0.026 0.000 1.005 759 V HN 0.895 nan 8.190 nan 0.000 0.428 760 R N 4.708 125.202 120.500 -0.011 0.000 2.502 760 R HA 0.097 4.439 4.340 0.003 0.000 0.292 760 R C 0.197 176.473 176.300 -0.039 0.000 0.998 760 R CA 0.059 56.143 56.100 -0.026 0.000 1.056 760 R CB 0.252 30.534 30.300 -0.029 0.000 0.939 760 R HN 0.731 nan 8.270 nan 0.000 0.411 761 K N 5.357 125.717 120.400 -0.067 0.000 2.469 761 K HA 0.065 4.387 4.320 0.003 0.000 0.274 761 K C -2.148 174.408 176.600 -0.073 0.000 0.983 761 K CA -1.261 54.977 56.287 -0.082 0.000 0.974 761 K CB 0.545 32.954 32.500 -0.152 0.000 0.913 761 K HN 0.409 nan 8.250 nan 0.000 0.493 762 P HA 0.016 nan 4.420 nan 0.000 0.267 762 P C 0.204 177.471 177.300 -0.055 0.000 1.209 762 P CA 0.641 63.715 63.100 -0.043 0.000 0.763 762 P CB 0.805 32.489 31.700 -0.028 0.000 0.816 763 G N 2.242 111.012 108.800 -0.050 0.000 2.254 763 G HA2 -0.182 3.780 3.960 0.003 0.000 0.225 763 G HA3 -0.182 3.780 3.960 0.003 0.000 0.225 763 G C 0.439 175.298 174.900 -0.067 0.000 1.003 763 G CA -0.054 45.016 45.100 -0.050 0.000 0.622 763 G HN 0.837 nan 8.290 nan 0.000 0.507 764 A N 2.098 124.860 122.820 -0.096 0.000 2.462 764 A HA 0.603 4.925 4.320 0.003 0.000 0.243 764 A C -1.216 176.328 177.584 -0.067 0.000 1.076 764 A CA -0.204 51.764 52.037 -0.114 0.000 0.773 764 A CB 0.027 18.936 19.000 -0.152 0.000 1.010 764 A HN 0.347 nan 8.150 nan 0.000 0.493 765 P HA 0.098 nan 4.420 nan 0.000 0.271 765 P C 0.966 178.248 177.300 -0.029 0.000 1.220 765 P CA -0.177 62.905 63.100 -0.030 0.000 0.768 765 P CB 0.821 32.512 31.700 -0.014 0.000 0.848 766 V N 1.913 121.810 119.914 -0.028 0.000 2.332 766 V HA -0.216 3.906 4.120 0.003 0.000 0.248 766 V C 1.619 177.692 176.094 -0.035 0.000 1.055 766 V CA 2.519 64.800 62.300 -0.033 0.000 1.038 766 V CB -1.631 30.175 31.823 -0.029 0.000 0.651 766 V HN 0.715 nan 8.190 nan 0.000 0.450 767 E N 1.349 121.535 120.200 -0.022 0.000 2.217 767 E HA 0.382 4.734 4.350 0.003 0.000 0.279 767 E C 0.401 176.996 176.600 -0.009 0.000 1.068 767 E CA 0.158 56.548 56.400 -0.016 0.000 0.882 767 E CB -0.193 29.507 29.700 0.001 0.000 1.039 767 E HN 0.656 nan 8.360 nan 0.000 0.418 768 T N -0.601 113.940 114.554 -0.021 0.000 2.907 768 T HA 0.527 4.878 4.350 0.003 0.000 0.298 768 T C 1.533 176.246 174.700 0.022 0.000 1.017 768 T CA -0.065 62.033 62.100 -0.003 0.000 1.118 768 T CB 1.685 70.532 68.868 -0.034 0.000 0.948 768 T HN 0.802 nan 8.240 nan 0.000 0.531 769 A N 2.091 124.940 122.820 0.048 0.000 1.902 769 A HA 0.011 4.333 4.320 0.003 0.000 0.217 769 A C 1.311 178.909 177.584 0.023 0.000 1.181 769 A CA 1.052 53.116 52.037 0.045 0.000 0.623 769 A CB -0.427 18.620 19.000 0.080 0.000 0.818 769 A HN 0.854 nan 8.150 nan 0.000 0.443 770 K N -0.222 120.200 120.400 0.036 0.000 2.258 770 K HA 0.279 4.601 4.320 0.003 0.000 0.284 770 K C -0.910 175.750 176.600 0.100 0.000 1.051 770 K CA -0.727 55.594 56.287 0.056 0.000 0.923 770 K CB 0.233 32.791 32.500 0.097 0.000 1.046 770 K HN 0.155 nan 8.250 nan 0.000 0.474 771 F N 3.782 123.747 119.950 0.026 0.000 2.602 771 F HA 0.141 4.670 4.527 0.002 0.000 0.385 771 F C 1.262 177.064 175.800 0.003 0.000 1.063 771 F CA 1.760 59.770 58.000 0.017 0.000 1.233 771 F CB 0.260 39.285 39.000 0.042 0.000 1.067 771 F HN 0.923 nan 8.300 nan 0.000 0.564 772 G N 3.554 111.787 108.800 -0.944 0.000 2.212 772 G HA2 -0.249 3.713 3.960 0.003 0.000 0.266 772 G HA3 -0.249 3.713 3.960 0.003 0.000 0.266 772 G C 0.664 175.014 174.900 -0.917 0.000 0.978 772 G CA 0.146 44.555 45.100 -1.152 0.000 0.632 772 G HN 1.299 nan 8.290 nan 0.000 0.537 773 G N -0.687 107.891 108.800 -0.370 0.000 2.606 773 G HA2 0.491 4.452 3.960 0.003 0.000 0.252 773 G HA3 0.491 4.452 3.960 0.003 0.000 0.252 773 G C 0.689 175.480 174.900 -0.181 0.000 1.206 773 G CA 0.602 45.596 45.100 -0.176 0.000 0.861 773 G HN 1.020 nan 8.290 nan 0.000 0.561 774 H N -0.726 118.349 119.070 0.008 0.000 2.495 774 H HA 0.303 4.860 4.556 0.003 0.000 0.287 774 H C 1.551 176.889 175.328 0.015 0.000 1.033 774 H CA 0.315 56.355 56.048 -0.013 0.000 1.307 774 H CB -0.590 29.192 29.762 0.033 0.000 1.401 774 H HN 1.209 nan 8.280 nan 0.000 0.555 775 G N 0.815 109.713 108.800 0.163 0.000 2.598 775 G HA2 -0.290 3.671 3.960 0.003 0.000 0.244 775 G HA3 -0.290 3.671 3.960 0.003 0.000 0.244 775 G C -0.265 174.853 174.900 0.363 0.000 1.302 775 G CA -0.127 45.100 45.100 0.211 0.000 0.903 775 G HN 0.477 nan 8.290 nan 0.000 0.575 776 I N 0.559 121.195 120.570 0.110 0.000 2.416 776 I HA 0.440 4.612 4.170 0.003 0.000 0.288 776 I C 0.673 176.756 176.117 -0.056 0.000 1.051 776 I CA -0.276 60.980 61.300 -0.073 0.000 1.375 776 I CB 0.480 38.204 38.000 -0.460 0.000 1.407 776 I HN 0.608 nan 8.210 nan 0.000 0.516 777 C N 4.180 123.466 119.300 -0.022 0.000 3.171 777 C HA 0.452 4.913 4.460 0.003 0.000 0.308 777 C C -0.602 174.377 174.990 -0.018 0.000 1.334 777 C CA -0.763 58.239 59.018 -0.025 0.000 1.473 777 C CB 2.292 30.009 27.740 -0.039 0.000 1.866 777 C HN 0.634 nan 8.230 nan 0.000 0.465 778 D N 1.239 121.630 120.400 -0.015 0.000 2.272 778 D HA 0.416 5.058 4.640 0.003 0.000 0.247 778 D C -0.834 175.467 176.300 0.002 0.000 0.990 778 D CA -0.156 53.845 54.000 0.001 0.000 0.931 778 D CB 1.141 41.942 40.800 0.002 0.000 1.195 778 D HN 0.442 nan 8.370 nan 0.000 0.477 779 N N 0.425 119.131 118.700 0.010 0.000 2.405 779 N HA 0.542 5.284 4.740 0.003 0.000 0.299 779 N C -0.693 174.830 175.510 0.021 0.000 1.075 779 N CA -0.542 52.516 53.050 0.013 0.000 0.884 779 N CB 1.872 40.365 38.487 0.010 0.000 1.194 779 N HN 0.382 nan 8.380 nan 0.000 0.491 780 I N 0.176 120.766 120.570 0.032 0.000 2.533 780 I HA 0.788 4.960 4.170 0.003 0.000 0.290 780 I C -1.284 174.859 176.117 0.044 0.000 1.056 780 I CA -0.567 60.754 61.300 0.036 0.000 1.057 780 I CB 1.460 39.484 38.000 0.041 0.000 1.240 780 I HN 0.557 nan 8.210 nan 0.000 0.423 781 A N 7.063 129.902 122.820 0.032 0.000 2.401 781 A HA 0.979 5.301 4.320 0.003 0.000 0.310 781 A C -0.931 176.673 177.584 0.034 0.000 1.075 781 A CA -0.779 51.276 52.037 0.030 0.000 0.746 781 A CB 1.447 20.448 19.000 0.003 0.000 1.277 781 A HN 0.637 nan 8.150 nan 0.000 0.425 782 R N 0.129 120.655 120.500 0.044 0.000 2.771 782 R HA 0.789 5.131 4.340 0.003 0.000 0.274 782 R C -1.266 175.058 176.300 0.039 0.000 0.987 782 R CA -0.451 55.673 56.100 0.041 0.000 0.908 782 R CB 1.879 32.212 30.300 0.053 0.000 1.213 782 R HN 0.827 nan 8.270 nan 0.000 0.468 783 T N 0.196 114.769 114.554 0.031 0.000 3.032 783 T HA 0.570 4.921 4.350 0.003 0.000 0.312 783 T C -1.026 173.690 174.700 0.027 0.000 1.078 783 T CA -0.568 61.550 62.100 0.030 0.000 1.028 783 T CB 1.029 69.911 68.868 0.022 0.000 1.091 783 T HN 0.398 nan 8.240 nan 0.000 0.457 784 V N 1.915 121.846 119.914 0.028 0.000 3.001 784 V HA 0.948 5.070 4.120 0.003 0.000 0.314 784 V C -0.415 175.693 176.094 0.022 0.000 1.099 784 V CA -0.737 61.577 62.300 0.024 0.000 0.989 784 V CB 1.898 33.735 31.823 0.023 0.000 1.040 784 V HN 0.902 nan 8.190 nan 0.000 0.434 785 T N 3.906 118.471 114.554 0.018 0.000 2.829 785 T HA 0.726 5.078 4.350 0.003 0.000 0.280 785 T C -0.356 174.353 174.700 0.014 0.000 0.999 785 T CA -0.370 61.740 62.100 0.017 0.000 0.983 785 T CB 1.386 70.263 68.868 0.015 0.000 0.968 785 T HN 0.687 nan 8.240 nan 0.000 0.446 786 L N 1.616 122.847 121.223 0.013 0.000 2.387 786 L HA 0.439 4.780 4.340 0.003 0.000 0.266 786 L C 1.515 178.391 176.870 0.010 0.000 1.059 786 L CA -0.667 54.180 54.840 0.011 0.000 0.801 786 L CB 0.807 42.872 42.059 0.010 0.000 1.223 786 L HN 0.638 nan 8.230 nan 0.000 0.456 787 D N -0.642 119.763 120.400 0.009 0.000 2.144 787 D HA -0.100 4.541 4.640 0.003 0.000 0.200 787 D C 0.216 176.521 176.300 0.007 0.000 0.978 787 D CA 1.343 55.348 54.000 0.008 0.000 0.833 787 D CB 0.505 41.309 40.800 0.007 0.000 0.961 787 D HN 0.271 nan 8.370 nan 0.000 0.470 788 Q N -0.144 119.660 119.800 0.007 0.000 2.356 788 Q HA 0.564 4.906 4.340 0.003 0.000 0.270 788 Q C -0.985 175.018 176.000 0.006 0.000 1.058 788 Q CA -0.807 55.000 55.803 0.006 0.000 0.802 788 Q CB 2.037 30.778 28.738 0.005 0.000 1.303 788 Q HN 0.193 nan 8.270 nan 0.000 0.444 789 A N 1.770 124.594 122.820 0.006 0.000 2.498 789 A HA 0.413 4.735 4.320 0.003 0.000 0.239 789 A C 0.225 177.812 177.584 0.004 0.000 1.068 789 A CA 0.527 52.568 52.037 0.006 0.000 0.766 789 A CB 0.401 19.405 19.000 0.006 0.000 1.003 789 A HN 0.590 nan 8.150 nan 0.000 0.497 790 T N -0.792 113.764 114.554 0.004 0.000 2.865 790 T HA 0.552 4.904 4.350 0.003 0.000 0.294 790 T C -0.626 174.074 174.700 -0.000 0.000 1.119 790 T CA 0.128 62.229 62.100 0.002 0.000 1.007 790 T CB 1.399 70.268 68.868 0.001 0.000 1.225 790 T HN 0.752 nan 8.240 nan 0.000 0.515 791 D N 0.397 120.795 120.400 -0.003 0.000 2.516 791 D HA 0.068 4.709 4.640 0.003 0.000 0.241 791 D C 0.261 176.556 176.300 -0.008 0.000 1.246 791 D CA -0.340 53.657 54.000 -0.006 0.000 0.808 791 D CB -0.421 40.375 40.800 -0.006 0.000 1.147 791 D HN 0.490 nan 8.370 nan 0.000 0.527 792 N N 0.928 119.624 118.700 -0.007 0.000 2.452 792 N HA 0.176 4.918 4.740 0.003 0.000 0.266 792 N C 1.090 176.593 175.510 -0.012 0.000 1.175 792 N CA 0.298 53.343 53.050 -0.008 0.000 0.945 792 N CB 1.523 40.007 38.487 -0.006 0.000 1.063 792 N HN 0.085 nan 8.380 nan 0.000 0.472 793 A N 4.465 127.275 122.820 -0.017 0.000 1.933 793 A HA -0.188 4.134 4.320 0.003 0.000 0.218 793 A C 2.308 179.877 177.584 -0.024 0.000 1.175 793 A CA 2.220 54.243 52.037 -0.024 0.000 0.628 793 A CB -0.779 18.204 19.000 -0.028 0.000 0.814 793 A HN 0.843 nan 8.150 nan 0.000 0.444 794 K N 0.026 120.416 120.400 -0.018 0.000 2.097 794 K HA 0.019 4.341 4.320 0.003 0.000 0.206 794 K C 1.860 178.453 176.600 -0.012 0.000 1.049 794 K CA 1.579 57.857 56.287 -0.015 0.000 0.933 794 K CB -0.945 31.549 32.500 -0.010 0.000 0.717 794 K HN 0.573 nan 8.250 nan 0.000 0.442 795 I N 0.023 120.587 120.570 -0.009 0.000 2.163 795 I HA -0.174 3.998 4.170 0.003 0.000 0.240 795 I C 2.520 178.632 176.117 -0.008 0.000 1.081 795 I CA 1.247 62.544 61.300 -0.005 0.000 1.353 795 I CB -0.161 37.838 38.000 -0.002 0.000 1.054 795 I HN 0.232 nan 8.210 nan 0.000 0.407 796 I N 0.691 121.254 120.570 -0.011 0.000 2.163 796 I HA -0.259 3.913 4.170 0.003 0.000 0.243 796 I C 2.646 178.750 176.117 -0.022 0.000 1.085 796 I CA 1.775 63.067 61.300 -0.013 0.000 1.347 796 I CB -0.908 37.082 38.000 -0.016 0.000 1.044 796 I HN 0.289 nan 8.210 nan 0.000 0.408 797 G N 0.496 109.276 108.800 -0.033 0.000 2.442 797 G HA2 -0.309 3.653 3.960 0.003 0.000 0.219 797 G HA3 -0.309 3.653 3.960 0.003 0.000 0.219 797 G C 1.676 176.553 174.900 -0.039 0.000 1.141 797 G CA 0.932 46.004 45.100 -0.046 0.000 0.763 797 G HN 0.199 nan 8.290 nan 0.000 0.554 798 K N 0.925 121.311 120.400 -0.023 0.000 2.025 798 K HA 0.171 4.493 4.320 0.003 0.000 0.207 798 K C 2.779 179.372 176.600 -0.013 0.000 1.049 798 K CA 1.369 57.648 56.287 -0.014 0.000 0.933 798 K CB -0.653 31.847 32.500 -0.001 0.000 0.714 798 K HN 0.165 nan 8.250 nan 0.000 0.438 799 A N 0.670 123.487 122.820 -0.006 0.000 1.892 799 A HA -0.223 4.099 4.320 0.003 0.000 0.218 799 A C 2.080 179.664 177.584 -0.001 0.000 1.188 799 A CA 2.096 54.134 52.037 0.002 0.000 0.631 799 A CB -0.556 18.449 19.000 0.008 0.000 0.822 799 A HN 0.280 nan 8.150 nan 0.000 0.447 800 M N -1.275 118.318 119.600 -0.012 0.000 2.108 800 M HA -0.124 4.358 4.480 0.003 0.000 0.261 800 M C 2.098 178.385 176.300 -0.021 0.000 1.066 800 M CA 1.277 56.569 55.300 -0.013 0.000 1.107 800 M CB -1.485 31.087 32.600 -0.045 0.000 1.356 800 M HN 0.335 nan 8.290 nan 0.000 0.406 801 L N 0.940 122.118 121.223 -0.074 0.000 2.017 801 L HA -0.190 4.152 4.340 0.003 0.000 0.208 801 L C 2.230 178.930 176.870 -0.284 0.000 1.073 801 L CA 1.651 56.383 54.840 -0.181 0.000 0.745 801 L CB -1.270 40.698 42.059 -0.151 0.000 0.894 801 L HN 0.313 nan 8.230 nan 0.000 0.432 802 N N -0.691 117.951 118.700 -0.097 0.000 2.043 802 N HA -0.204 4.538 4.740 0.003 0.000 0.193 802 N C 1.892 177.410 175.510 0.015 0.000 1.037 802 N CA 1.651 54.695 53.050 -0.010 0.000 0.851 802 N CB -0.339 38.164 38.487 0.027 0.000 1.027 802 N HN 0.321 nan 8.380 nan 0.000 0.422 803 M N -0.538 119.079 119.600 0.030 0.000 2.149 803 M HA -0.159 4.323 4.480 0.003 0.000 0.261 803 M C 1.867 178.223 176.300 0.094 0.000 1.064 803 M CA 1.212 56.548 55.300 0.060 0.000 1.102 803 M CB -0.347 32.294 32.600 0.067 0.000 1.369 803 M HN 0.050 nan 8.290 nan 0.000 0.408 804 F N 0.264 120.163 119.950 -0.084 0.000 2.269 804 F HA -0.179 4.350 4.527 0.003 0.000 0.301 804 F C 1.998 177.796 175.800 -0.002 0.000 1.082 804 F CA 1.644 59.600 58.000 -0.073 0.000 1.360 804 F CB -0.461 38.454 39.000 -0.142 0.000 1.041 804 F HN 0.213 nan 8.300 nan 0.000 0.512 805 H N -1.693 117.320 119.070 -0.095 0.000 2.529 805 H HA -0.032 4.526 4.556 0.003 0.000 0.277 805 H C 1.966 177.201 175.328 -0.154 0.000 0.999 805 H CA 1.157 57.092 56.048 -0.189 0.000 1.256 805 H CB 0.066 29.788 29.762 -0.066 0.000 1.402 805 H HN 0.302 nan 8.280 nan 0.000 0.566 806 T N -1.637 112.927 114.554 0.018 0.000 3.129 806 T HA 0.113 4.465 4.350 0.003 0.000 0.251 806 T C 0.672 175.351 174.700 -0.034 0.000 1.117 806 T CA -0.075 62.023 62.100 -0.003 0.000 1.034 806 T CB -0.004 68.874 68.868 0.017 0.000 0.968 806 T HN 0.069 nan 8.240 nan 0.000 0.526 807 M N 2.082 121.635 119.600 -0.078 0.000 2.216 807 M HA 0.486 4.968 4.480 0.003 0.000 0.356 807 M C 0.247 176.480 176.300 -0.112 0.000 1.205 807 M CA -0.436 54.819 55.300 -0.076 0.000 1.122 807 M CB 1.065 33.631 32.600 -0.056 0.000 1.571 807 M HN 0.158 nan 8.290 nan 0.000 0.464 808 K N 4.703 125.065 120.400 -0.063 0.000 2.292 808 K HA 0.646 4.967 4.320 0.003 0.000 0.270 808 K C -1.266 175.308 176.600 -0.043 0.000 1.062 808 K CA -0.590 55.660 56.287 -0.061 0.000 0.916 808 K CB 0.144 32.620 32.500 -0.039 0.000 1.166 808 K HN 0.653 nan 8.250 nan 0.000 0.458 809 L N -1.577 119.615 121.223 -0.053 0.000 2.556 809 L HA 0.576 4.917 4.340 0.003 0.000 0.257 809 L C -0.888 175.978 176.870 -0.007 0.000 0.955 809 L CA -1.154 53.677 54.840 -0.015 0.000 0.850 809 L CB 1.844 43.916 42.059 0.021 0.000 1.398 809 L HN 0.368 nan 8.230 nan 0.000 0.412 810 N N 1.031 119.737 118.700 0.010 0.000 2.488 810 N HA 0.310 5.052 4.740 0.003 0.000 0.274 810 N C 0.671 176.213 175.510 0.053 0.000 1.111 810 N CA -0.140 52.922 53.050 0.020 0.000 0.974 810 N CB 1.416 39.909 38.487 0.010 0.000 1.089 810 N HN 0.835 nan 8.380 nan 0.000 0.465 811 I N 2.004 122.617 120.570 0.073 0.000 2.394 811 I HA -0.243 3.929 4.170 0.003 0.000 0.251 811 I C 2.253 178.434 176.117 0.107 0.000 1.136 811 I CA 1.039 62.415 61.300 0.128 0.000 1.425 811 I CB -0.275 37.807 38.000 0.138 0.000 1.079 811 I HN 0.660 nan 8.210 nan 0.000 0.425 812 S N -0.710 115.024 115.700 0.056 0.000 2.507 812 S HA -0.110 4.362 4.470 0.003 0.000 0.235 812 S C 1.466 176.065 174.600 -0.002 0.000 0.988 812 S CA 0.903 59.115 58.200 0.020 0.000 0.944 812 S CB -0.364 62.838 63.200 0.004 0.000 0.762 812 S HN 0.384 nan 8.310 nan 0.000 0.526 813 D N 1.043 121.452 120.400 0.015 0.000 2.349 813 D HA 0.217 4.859 4.640 0.003 0.000 0.215 813 D C 0.392 176.696 176.300 0.006 0.000 1.016 813 D CA 0.224 54.225 54.000 0.002 0.000 0.870 813 D CB -0.122 40.681 40.800 0.006 0.000 0.917 813 D HN 0.483 nan 8.370 nan 0.000 0.524 814 M N 0.323 119.942 119.600 0.032 0.000 2.239 814 M HA 0.091 4.572 4.480 0.003 0.000 0.348 814 M C 1.213 177.476 176.300 -0.062 0.000 1.239 814 M CA 0.582 55.903 55.300 0.036 0.000 1.114 814 M CB 1.083 33.768 32.600 0.140 0.000 1.641 814 M HN -0.311 nan 8.290 nan 0.000 0.453 815 R N 1.142 121.610 120.500 -0.054 0.000 2.555 815 R HA 0.343 4.684 4.340 0.003 0.000 0.312 815 R C -0.177 176.084 176.300 -0.066 0.000 0.938 815 R CA -0.047 56.003 56.100 -0.084 0.000 1.112 815 R CB 1.391 31.687 30.300 -0.006 0.000 1.535 815 R HN 0.922 nan 8.270 nan 0.000 0.525 816 G N 0.181 108.957 108.800 -0.040 0.000 2.733 816 G HA2 0.439 4.401 3.960 0.003 0.000 0.297 816 G HA3 0.439 4.401 3.960 0.003 0.000 0.297 816 G C -1.674 173.256 174.900 0.051 0.000 1.452 816 G CA -0.305 44.791 45.100 -0.006 0.000 0.940 816 G HN -0.105 nan 8.290 nan 0.000 0.547 817 V N 0.456 120.429 119.914 0.098 0.000 2.588 817 V HA 0.919 5.041 4.120 0.003 0.000 0.304 817 V C 0.494 176.709 176.094 0.202 0.000 1.042 817 V CA -0.069 62.340 62.300 0.182 0.000 0.877 817 V CB 1.845 33.860 31.823 0.321 0.000 0.996 817 V HN 1.302 nan 8.190 nan 0.000 0.425 818 G N 4.277 113.197 108.800 0.200 0.000 2.591 818 G HA2 0.801 4.763 3.960 0.003 0.000 0.306 818 G HA3 0.801 4.763 3.960 0.003 0.000 0.306 818 G C -1.314 173.710 174.900 0.207 0.000 1.334 818 G CA -0.547 44.681 45.100 0.214 0.000 0.981 818 G HN 0.583 nan 8.290 nan 0.000 0.491 819 I N 1.141 121.737 120.570 0.045 0.000 2.433 819 I HA 0.419 4.591 4.170 0.003 0.000 0.292 819 I C -1.007 175.031 176.117 -0.132 0.000 1.001 819 I CA -0.933 60.399 61.300 0.053 0.000 1.119 819 I CB 2.383 40.385 38.000 0.004 0.000 1.289 819 I HN 0.440 nan 8.210 nan 0.000 0.438 820 H N 3.981 123.074 119.070 0.038 0.000 2.782 820 H HA 0.488 5.045 4.556 0.003 0.000 0.347 820 H C -1.061 174.282 175.328 0.024 0.000 1.038 820 H CA -0.550 55.519 56.048 0.034 0.000 1.255 820 H CB 2.174 31.959 29.762 0.038 0.000 1.623 820 H HN 0.187 nan 8.280 nan 0.000 0.525 821 V N 3.827 123.800 119.914 0.099 0.000 2.357 821 V HA 0.335 4.457 4.120 0.003 0.000 0.284 821 V C -0.036 176.094 176.094 0.061 0.000 1.018 821 V CA -0.686 61.652 62.300 0.062 0.000 0.841 821 V CB 0.903 32.742 31.823 0.026 0.000 0.991 821 V HN 0.746 nan 8.190 nan 0.000 0.437 822 N N 1.640 120.374 118.700 0.056 0.000 2.741 822 N HA 0.486 5.228 4.740 0.003 0.000 0.310 822 N C -0.529 174.999 175.510 0.030 0.000 1.295 822 N CA -0.795 52.281 53.050 0.044 0.000 0.893 822 N CB 0.503 39.016 38.487 0.043 0.000 1.247 822 N HN 0.638 nan 8.380 nan 0.000 0.596 823 Q N -0.179 119.636 119.800 0.025 0.000 2.447 823 Q HA -0.202 4.140 4.340 0.003 0.000 0.348 823 Q C -0.958 175.051 176.000 0.016 0.000 1.421 823 Q CA 0.278 56.093 55.803 0.019 0.000 0.978 823 Q CB -1.734 27.015 28.738 0.017 0.000 1.191 823 Q HN 0.409 nan 8.270 nan 0.000 0.371 824 L N 0.144 121.377 121.223 0.016 0.000 2.436 824 L HA 0.459 4.800 4.340 0.003 0.000 0.265 824 L C 0.536 177.412 176.870 0.010 0.000 1.168 824 L CA -0.535 54.312 54.840 0.012 0.000 0.815 824 L CB 0.835 42.901 42.059 0.012 0.000 1.109 824 L HN 0.024 nan 8.230 nan 0.000 0.462 825 V N 2.354 122.273 119.914 0.008 0.000 2.577 825 V HA 0.333 4.455 4.120 0.003 0.000 0.303 825 V C -2.231 173.865 176.094 0.004 0.000 1.042 825 V CA -1.569 60.735 62.300 0.006 0.000 0.872 825 V CB 1.990 33.816 31.823 0.006 0.000 0.998 825 V HN 0.618 nan 8.190 nan 0.000 0.423 826 P HA 0.150 nan 4.420 nan 0.000 0.271 826 P C -0.055 177.246 177.300 0.002 0.000 1.216 826 P CA 0.006 63.107 63.100 0.003 0.000 0.776 826 P CB 0.422 32.124 31.700 0.003 0.000 0.881 827 T N -0.830 113.724 114.554 0.001 0.000 2.743 827 T HA 0.380 4.732 4.350 0.003 0.000 0.290 827 T C 0.937 175.638 174.700 0.001 0.000 0.908 827 T CA 0.279 62.380 62.100 0.001 0.000 1.092 827 T CB -1.607 67.261 68.868 0.000 0.000 0.882 827 T HN 0.849 nan 8.240 nan 0.000 0.531 828 N N 0.000 118.701 118.700 0.001 0.000 1.763 828 N HA 0.000 4.742 4.740 0.003 0.000 0.220 828 N CA 0.000 53.051 53.050 0.001 0.000 0.885 828 N CB 0.000 38.488 38.487 0.001 0.000 1.341 828 N HN 0.000 nan 8.380 nan 0.000 0.667