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 2j1k_1_Q DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ 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 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.578 177.584 -0.009 0.000 1.274 361 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 361 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 362 P HA 0.681 nan 4.420 nan 0.000 0.276 362 P C -0.819 176.466 177.300 -0.025 0.000 1.261 362 P CA -0.289 62.797 63.100 -0.024 0.000 0.800 362 P CB 1.188 32.872 31.700 -0.026 0.000 1.066 363 I N -0.508 120.037 120.570 -0.043 0.000 2.753 363 I HA 0.206 4.376 4.170 0.000 0.000 0.291 363 I C -1.655 174.386 176.117 -0.127 0.000 1.425 363 I CA -0.215 61.047 61.300 -0.062 0.000 1.039 363 I CB 2.328 40.316 38.000 -0.019 0.000 1.349 363 I HN 0.294 nan 8.210 nan 0.000 0.430 364 T N 7.762 122.194 114.554 -0.203 0.000 2.824 364 T HA 0.624 4.974 4.350 0.000 0.000 0.282 364 T C -0.433 174.008 174.700 -0.432 0.000 0.993 364 T CA -0.396 61.523 62.100 -0.302 0.000 0.967 364 T CB 1.564 70.200 68.868 -0.385 0.000 0.960 364 T HN 0.357 nan 8.240 nan 0.000 0.441 365 L N 4.515 125.467 121.223 -0.452 0.000 2.329 365 L HA 0.830 5.170 4.340 0.000 0.000 0.279 365 L C -0.743 175.702 176.870 -0.709 0.000 1.014 365 L CA -0.861 53.540 54.840 -0.732 0.000 0.814 365 L CB 1.422 43.035 42.059 -0.743 0.000 1.257 365 L HN 0.713 nan 8.230 nan 0.000 0.424 366 W N 1.093 121.612 121.300 -1.302 0.000 2.937 366 W HA 0.321 4.981 4.660 0.000 0.000 0.360 366 W C 0.111 176.232 176.519 -0.662 0.000 1.215 366 W CA -0.648 56.153 57.345 -0.907 0.000 1.183 366 W CB 0.495 29.658 29.460 -0.494 0.000 1.458 366 W HN 0.467 nan 8.180 nan 0.000 0.574 367 T N -0.308 114.046 114.554 -0.334 0.000 3.088 367 T HA 0.435 4.785 4.350 0.000 0.000 0.259 367 T C 1.051 175.354 174.700 -0.663 0.000 1.122 367 T CA 1.073 63.022 62.100 -0.252 0.000 1.095 367 T CB -0.654 68.128 68.868 -0.144 0.000 0.930 367 T HN 2.009 nan 8.240 nan 0.000 0.508 368 G N 2.313 110.122 108.800 -1.650 0.000 2.795 368 G HA2 -0.004 3.956 3.960 0.000 0.000 0.664 368 G HA3 -0.004 3.956 3.960 0.000 0.000 0.664 368 G C -3.069 171.235 174.900 -0.993 0.000 1.381 368 G CA -0.634 43.393 45.100 -1.788 0.000 0.853 368 G HN 0.447 nan 8.290 nan 0.000 0.545 369 P HA 0.462 nan 4.420 nan 0.000 0.276 369 P C 0.780 177.988 177.300 -0.154 0.000 1.252 369 P CA 1.235 64.201 63.100 -0.223 0.000 0.802 369 P CB 0.691 32.310 31.700 -0.135 0.000 1.035 370 G N 1.086 109.821 108.800 -0.108 0.000 2.372 370 G HA2 -0.152 3.808 3.960 0.000 0.000 0.290 370 G HA3 -0.152 3.808 3.960 0.000 0.000 0.290 370 G C -1.981 172.879 174.900 -0.067 0.000 0.965 370 G CA -0.533 44.518 45.100 -0.081 0.000 1.263 370 G HN 0.536 nan 8.290 nan 0.000 0.498 371 P HA 0.285 nan 4.420 nan 0.000 0.269 371 P C 0.697 177.979 177.300 -0.031 0.000 1.215 371 P CA 0.066 63.146 63.100 -0.034 0.000 0.780 371 P CB 0.880 32.585 31.700 0.008 0.000 0.898 372 S N 1.605 117.290 115.700 -0.025 0.000 2.634 372 S HA 0.348 4.818 4.470 0.000 0.000 0.261 372 S C 0.759 175.347 174.600 -0.021 0.000 1.271 372 S CA -0.896 57.292 58.200 -0.020 0.000 0.985 372 S CB 0.133 63.328 63.200 -0.008 0.000 0.968 372 S HN 0.341 nan 8.310 nan 0.000 0.568 373 I N 2.764 123.312 120.570 -0.038 0.000 2.406 373 I HA 0.092 4.262 4.170 0.000 0.000 0.293 373 I C 0.414 176.482 176.117 -0.082 0.000 1.101 373 I CA -0.257 61.003 61.300 -0.066 0.000 1.334 373 I CB -0.499 37.443 38.000 -0.098 0.000 1.421 373 I HN 0.693 nan 8.210 nan 0.000 0.513 374 N N 3.830 122.509 118.700 -0.035 0.000 2.118 374 N HA 0.093 4.833 4.740 0.000 0.000 0.226 374 N C 0.240 175.815 175.510 0.108 0.000 1.305 374 N CA -0.260 52.814 53.050 0.041 0.000 0.890 374 N CB 0.688 39.216 38.487 0.069 0.000 1.118 374 N HN 0.452 nan 8.380 nan 0.000 0.511 375 G N 0.451 109.278 108.800 0.044 0.000 2.428 375 G HA2 0.502 4.462 3.960 0.000 0.000 0.320 375 G HA3 0.502 4.462 3.960 0.000 0.000 0.320 375 G C -1.182 173.711 174.900 -0.012 0.000 1.098 375 G CA -0.503 44.667 45.100 0.117 0.000 0.984 375 G HN 0.111 nan 8.290 nan 0.000 0.444 376 F N 1.862 121.795 119.950 -0.028 0.000 2.427 376 F HA 0.482 5.009 4.527 0.000 0.000 0.352 376 F C 0.749 176.478 175.800 -0.119 0.000 1.100 376 F CA -0.106 57.852 58.000 -0.071 0.000 1.191 376 F CB 1.398 40.373 39.000 -0.041 0.000 1.128 376 F HN 0.158 nan 8.300 nan 0.000 0.533 377 I N 3.120 123.643 120.570 -0.078 0.000 2.499 377 I HA 0.210 4.380 4.170 0.000 0.000 0.288 377 I C -0.512 175.573 176.117 -0.053 0.000 1.048 377 I CA -0.954 60.254 61.300 -0.153 0.000 1.062 377 I CB 1.681 39.356 38.000 -0.541 0.000 1.238 377 I HN 0.668 nan 8.210 nan 0.000 0.426 378 N N 4.691 123.398 118.700 0.011 0.000 2.705 378 N HA -0.216 4.524 4.740 0.000 0.000 0.255 378 N C -0.588 174.964 175.510 0.069 0.000 1.008 378 N CA 0.546 53.617 53.050 0.035 0.000 0.742 378 N CB -0.786 37.714 38.487 0.022 0.000 0.906 378 N HN 0.740 nan 8.380 nan 0.000 0.541 379 D N -2.709 117.774 120.400 0.140 0.000 3.076 379 D HA -0.144 4.496 4.640 0.000 0.000 0.218 379 D C -0.640 175.836 176.300 0.294 0.000 1.156 379 D CA 1.812 55.951 54.000 0.232 0.000 0.921 379 D CB -1.276 39.590 40.800 0.111 0.000 1.113 379 D HN 0.517 nan 8.370 nan 0.000 0.418 380 T N 0.962 115.600 114.554 0.139 0.000 2.841 380 T HA 0.455 4.805 4.350 0.000 0.000 0.285 380 T C -2.636 171.811 174.700 -0.422 0.000 0.991 380 T CA -1.279 60.761 62.100 -0.100 0.000 0.966 380 T CB 3.000 71.822 68.868 -0.075 0.000 0.962 380 T HN -0.179 nan 8.240 nan 0.000 0.438 381 P HA 0.187 nan 4.420 nan 0.000 0.275 381 P C 0.666 177.725 177.300 -0.402 0.000 1.276 381 P CA -0.259 62.316 63.100 -0.875 0.000 0.782 381 P CB 0.719 31.802 31.700 -1.028 0.000 0.851 382 V N 1.638 121.358 119.914 -0.323 0.000 3.562 382 V HA 0.296 4.416 4.120 0.000 0.000 0.270 382 V C 0.557 176.572 176.094 -0.132 0.000 1.418 382 V CA 0.283 62.455 62.300 -0.213 0.000 1.033 382 V CB 0.102 31.754 31.823 -0.285 0.000 0.820 382 V HN 0.148 nan 8.190 nan 0.000 0.441 383 I N 2.166 122.661 120.570 -0.126 0.000 2.378 383 I HA 0.525 4.695 4.170 0.000 0.000 0.291 383 I C 0.054 176.192 176.117 0.035 0.000 0.992 383 I CA -0.509 60.802 61.300 0.018 0.000 1.154 383 I CB 1.485 39.549 38.000 0.107 0.000 1.315 383 I HN 0.234 nan 8.210 nan 0.000 0.448 384 R N 5.529 126.053 120.500 0.040 0.000 2.204 384 R HA 0.480 4.820 4.340 0.000 0.000 0.341 384 R C -1.315 174.994 176.300 0.014 0.000 1.035 384 R CA -0.252 55.855 56.100 0.013 0.000 0.887 384 R CB 0.547 30.841 30.300 -0.010 0.000 1.114 384 R HN 0.698 nan 8.270 nan 0.000 0.473 385 C N 5.642 124.943 119.300 0.000 0.000 2.281 385 C HA 0.351 4.811 4.460 0.000 0.000 0.325 385 C C -0.247 174.637 174.990 -0.177 0.000 1.282 385 C CA -1.061 57.860 59.018 -0.162 0.000 1.640 385 C CB -0.195 27.525 27.740 -0.032 0.000 2.288 385 C HN 0.752 nan 8.230 nan 0.000 0.507 386 F N 4.644 124.349 119.950 -0.409 0.000 2.411 386 F HA 0.733 5.260 4.527 0.000 0.000 0.355 386 F C -0.346 175.299 175.800 -0.259 0.000 1.117 386 F CA -0.660 57.179 58.000 -0.267 0.000 1.139 386 F CB 0.167 39.031 39.000 -0.226 0.000 1.120 386 F HN 0.493 nan 8.300 nan 0.000 0.493 387 I N 6.855 127.013 120.570 -0.687 0.000 2.499 387 I HA 0.297 4.467 4.170 0.000 0.000 0.288 387 I C -1.306 174.635 176.117 -0.292 0.000 1.048 387 I CA -0.720 60.392 61.300 -0.312 0.000 1.062 387 I CB 1.896 39.942 38.000 0.077 0.000 1.238 387 I HN 0.610 nan 8.210 nan 0.000 0.426 388 C N 7.880 127.096 119.300 -0.140 0.000 2.397 388 C HA 0.604 5.064 4.460 0.000 0.000 0.325 388 C C -0.664 174.388 174.990 0.103 0.000 1.201 388 C CA -0.487 58.528 59.018 -0.005 0.000 1.377 388 C CB 0.298 28.059 27.740 0.036 0.000 2.038 388 C HN 0.691 nan 8.230 nan 0.000 0.457 389 L N 6.217 127.494 121.223 0.090 0.000 2.295 389 L HA 0.414 4.754 4.340 0.000 0.000 0.281 389 L C 0.150 176.978 176.870 -0.070 0.000 1.018 389 L CA 0.162 55.034 54.840 0.053 0.000 0.841 389 L CB 1.437 43.576 42.059 0.132 0.000 1.218 389 L HN 0.618 nan 8.230 nan 0.000 0.424 390 T N 2.353 116.859 114.554 -0.081 0.000 2.788 390 T HA 0.337 4.687 4.350 0.000 0.000 0.296 390 T C -0.138 174.499 174.700 -0.105 0.000 1.009 390 T CA -0.509 61.528 62.100 -0.104 0.000 0.949 390 T CB 1.160 69.977 68.868 -0.085 0.000 0.946 390 T HN 0.325 nan 8.240 nan 0.000 0.453 391 R N 3.451 123.893 120.500 -0.098 0.000 2.221 391 R HA 0.357 4.697 4.340 0.000 0.000 0.327 391 R C -0.216 176.052 176.300 -0.054 0.000 1.033 391 R CA -0.115 55.938 56.100 -0.078 0.000 0.887 391 R CB 0.126 30.390 30.300 -0.060 0.000 1.057 391 R HN 0.532 nan 8.270 nan 0.000 0.455 392 D N 1.213 121.586 120.400 -0.045 0.000 2.463 392 D HA 0.052 4.692 4.640 0.000 0.000 0.247 392 D C 0.995 177.283 176.300 -0.020 0.000 1.240 392 D CA 0.571 54.553 54.000 -0.029 0.000 1.151 392 D CB 0.283 41.068 40.800 -0.025 0.000 1.180 392 D HN 0.560 nan 8.370 nan 0.000 0.532 393 S N 0.008 115.699 115.700 -0.014 0.000 2.355 393 S HA -0.167 4.303 4.470 0.000 0.000 0.222 393 S C 1.436 176.037 174.600 0.001 0.000 1.031 393 S CA 1.711 59.907 58.200 -0.006 0.000 0.993 393 S CB -0.043 63.153 63.200 -0.005 0.000 0.859 393 S HN 0.358 nan 8.310 nan 0.000 0.453 394 N N -0.619 118.081 118.700 0.000 0.000 2.354 394 N HA 0.316 5.056 4.740 0.000 0.000 0.253 394 N C -0.290 175.229 175.510 0.014 0.000 1.096 394 N CA -0.060 52.997 53.050 0.012 0.000 0.820 394 N CB 0.239 38.735 38.487 0.015 0.000 1.610 394 N HN 0.302 nan 8.380 nan 0.000 0.501 395 L N 1.461 122.679 121.223 -0.007 0.000 2.360 395 L HA 0.532 4.872 4.340 0.000 0.000 0.271 395 L C -0.481 176.325 176.870 -0.106 0.000 1.057 395 L CA -1.078 53.743 54.840 -0.032 0.000 0.803 395 L CB 1.994 44.039 42.059 -0.023 0.000 1.207 395 L HN -0.196 nan 8.230 nan 0.000 0.445 396 V N 0.915 120.679 119.914 -0.250 0.000 2.398 396 V HA 0.284 4.404 4.120 0.000 0.000 0.286 396 V C 0.128 175.968 176.094 -0.424 0.000 1.026 396 V CA -0.495 61.565 62.300 -0.401 0.000 0.868 396 V CB 1.524 32.938 31.823 -0.682 0.000 0.982 396 V HN 0.757 nan 8.190 nan 0.000 0.443 397 T N 4.599 119.020 114.554 -0.221 0.000 2.767 397 T HA 0.445 4.795 4.350 0.000 0.000 0.288 397 T C -0.117 174.549 174.700 -0.057 0.000 0.963 397 T CA -0.308 61.722 62.100 -0.116 0.000 1.019 397 T CB 1.354 70.195 68.868 -0.046 0.000 0.923 397 T HN 0.365 nan 8.240 nan 0.000 0.468 398 V N 5.168 125.111 119.914 0.049 0.000 2.348 398 V HA 0.359 4.479 4.120 0.000 0.000 0.270 398 V C 0.380 176.632 176.094 0.264 0.000 1.037 398 V CA -0.855 61.582 62.300 0.228 0.000 0.872 398 V CB 0.733 32.807 31.823 0.419 0.000 1.002 398 V HN 0.813 nan 8.190 nan 0.000 0.464 399 N N 3.824 122.657 118.700 0.221 0.000 2.443 399 N HA 0.733 5.473 4.740 0.000 0.000 0.269 399 N C -0.904 174.750 175.510 0.239 0.000 0.985 399 N CA -0.066 53.111 53.050 0.212 0.000 0.921 399 N CB 2.139 40.741 38.487 0.190 0.000 1.195 399 N HN 0.784 nan 8.380 nan 0.000 0.492 400 A N 1.949 124.901 122.820 0.220 0.000 2.572 400 A HA 0.712 5.032 4.320 0.000 0.000 0.295 400 A C -1.131 176.439 177.584 -0.023 0.000 1.072 400 A CA -0.577 51.488 52.037 0.046 0.000 0.691 400 A CB 1.330 20.263 19.000 -0.111 0.000 1.291 400 A HN 0.660 nan 8.150 nan 0.000 0.404 401 S N -0.187 115.347 115.700 -0.277 0.000 2.556 401 S HA 0.898 5.368 4.470 0.000 0.000 0.271 401 S C -1.220 173.033 174.600 -0.579 0.000 1.135 401 S CA -0.631 57.432 58.200 -0.228 0.000 0.858 401 S CB 1.096 64.253 63.200 -0.073 0.000 1.114 401 S HN 0.754 nan 8.310 nan 0.000 0.468 402 F N 0.167 120.070 119.950 -0.079 0.000 2.556 402 F HA 0.700 5.227 4.527 0.000 0.000 0.314 402 F C -0.714 174.901 175.800 -0.308 0.000 1.106 402 F CA -0.934 56.956 58.000 -0.183 0.000 0.911 402 F CB 2.503 41.361 39.000 -0.236 0.000 1.190 402 F HN 0.483 nan 8.300 nan 0.000 0.448 403 V N 2.085 121.954 119.914 -0.075 0.000 2.482 403 V HA 0.614 4.734 4.120 0.000 0.000 0.295 403 V C 0.225 176.317 176.094 -0.003 0.000 1.026 403 V CA -0.945 61.298 62.300 -0.094 0.000 0.856 403 V CB 1.498 33.295 31.823 -0.044 0.000 1.001 403 V HN 0.942 nan 8.190 nan 0.000 0.424 404 G N 3.487 112.346 108.800 0.098 0.000 2.483 404 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 404 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 404 G C -0.505 174.502 174.900 0.178 0.000 1.248 404 G CA -0.083 45.211 45.100 0.322 0.000 0.838 404 G HN 0.573 nan 8.290 nan 0.000 0.566 405 E N -0.008 120.275 120.200 0.137 0.000 2.336 405 E HA 0.588 4.938 4.350 0.000 0.000 0.267 405 E C 0.867 177.513 176.600 0.077 0.000 0.906 405 E CA 0.171 56.614 56.400 0.072 0.000 0.781 405 E CB 1.707 31.418 29.700 0.019 0.000 1.261 405 E HN 0.957 nan 8.360 nan 0.000 0.436 406 G N 1.698 110.522 108.800 0.040 0.000 2.634 406 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 406 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 406 G C 0.947 175.858 174.900 0.019 0.000 1.207 406 G CA 0.679 45.794 45.100 0.024 0.000 0.987 406 G HN 0.702 nan 8.290 nan 0.000 0.547 407 G N -1.269 107.540 108.800 0.015 0.000 2.598 407 G HA2 0.211 4.171 3.960 0.000 0.000 0.215 407 G HA3 0.211 4.171 3.960 0.000 0.000 0.215 407 G C 1.218 175.983 174.900 -0.226 0.000 1.131 407 G CA 1.455 46.498 45.100 -0.095 0.000 0.785 407 G HN 0.618 nan 8.290 nan 0.000 0.539 408 Y N -0.831 119.420 120.300 -0.083 0.000 2.524 408 Y HA 0.333 4.883 4.550 0.000 0.000 0.266 408 Y C 2.405 178.333 175.900 0.047 0.000 1.180 408 Y CA -0.520 57.531 58.100 -0.082 0.000 1.244 408 Y CB 0.396 38.782 38.460 -0.124 0.000 1.125 408 Y HN 0.049 nan 8.280 nan 0.000 0.524 409 R N 0.464 121.040 120.500 0.126 0.000 2.092 409 R HA 0.007 4.347 4.340 0.000 0.000 0.231 409 R C -0.053 176.327 176.300 0.132 0.000 1.119 409 R CA 1.105 57.283 56.100 0.130 0.000 0.970 409 R CB 0.118 30.457 30.300 0.066 0.000 0.864 409 R HN 0.199 nan 8.270 nan 0.000 0.440 410 I N 1.206 121.811 120.570 0.059 0.000 2.509 410 I HA 0.230 4.400 4.170 0.000 0.000 0.293 410 I C -0.719 175.383 176.117 -0.024 0.000 1.020 410 I CA -1.216 60.113 61.300 0.049 0.000 1.088 410 I CB 2.224 40.234 38.000 0.016 0.000 1.267 410 I HN -0.170 nan 8.210 nan 0.000 0.430 411 V N 2.164 122.085 119.914 0.012 0.000 2.628 411 V HA 0.789 4.909 4.120 0.000 0.000 0.306 411 V C -0.026 176.058 176.094 -0.018 0.000 1.045 411 V CA -0.503 61.748 62.300 -0.082 0.000 0.905 411 V CB 1.470 33.248 31.823 -0.076 0.000 0.997 411 V HN 0.806 nan 8.190 nan 0.000 0.436 412 S N 2.317 117.966 115.700 -0.085 0.000 2.681 412 S HA 0.679 5.149 4.470 0.000 0.000 0.299 412 S C -2.007 172.604 174.600 0.019 0.000 1.113 412 S CA -1.628 56.555 58.200 -0.028 0.000 1.013 412 S CB 1.662 64.822 63.200 -0.066 0.000 1.076 412 S HN 0.563 nan 8.310 nan 0.000 0.534 413 P HA -0.060 nan 4.420 nan 0.000 0.221 413 P C 1.255 178.593 177.300 0.064 0.000 1.145 413 P CA 1.463 64.618 63.100 0.093 0.000 0.795 413 P CB -0.366 31.372 31.700 0.062 0.000 0.775 414 T N -5.460 109.091 114.554 -0.005 0.000 3.107 414 T HA 0.076 4.426 4.350 0.000 0.000 0.249 414 T C 0.827 175.466 174.700 -0.101 0.000 1.096 414 T CA -0.286 61.795 62.100 -0.032 0.000 1.012 414 T CB -0.623 68.220 68.868 -0.042 0.000 0.977 414 T HN -0.048 nan 8.240 nan 0.000 0.527 415 Q N 3.433 123.109 119.800 -0.205 0.000 2.315 415 Q HA 0.192 4.532 4.340 0.000 0.000 0.289 415 Q C 0.021 175.819 176.000 -0.336 0.000 1.044 415 Q CA -0.055 55.478 55.803 -0.450 0.000 0.920 415 Q CB 0.426 28.569 28.738 -0.990 0.000 1.214 415 Q HN 0.575 nan 8.270 nan 0.000 0.392 416 S N 3.139 118.712 115.700 -0.212 0.000 2.610 416 S HA 0.352 4.822 4.470 0.000 0.000 0.273 416 S C -0.339 174.325 174.600 0.106 0.000 1.274 416 S CA -0.919 57.270 58.200 -0.019 0.000 1.023 416 S CB 0.954 64.167 63.200 0.022 0.000 0.962 416 S HN 0.715 nan 8.310 nan 0.000 0.523 417 Q N 0.890 120.824 119.800 0.224 0.000 2.373 417 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 417 Q C -0.711 175.489 176.000 0.333 0.000 0.980 417 Q CA -0.186 55.803 55.803 0.309 0.000 0.882 417 Q CB 0.453 29.312 28.738 0.201 0.000 1.249 417 Q HN 0.740 nan 8.270 nan 0.000 0.438 418 F N -2.498 117.595 119.950 0.239 0.000 2.654 418 F HA 0.675 5.202 4.527 0.000 0.000 0.308 418 F C -1.071 174.865 175.800 0.228 0.000 1.108 418 F CA -1.065 57.043 58.000 0.179 0.000 0.957 418 F CB 1.363 40.439 39.000 0.127 0.000 1.309 418 F HN 0.258 nan 8.300 nan 0.000 0.446 419 S N 2.054 117.937 115.700 0.305 0.000 2.501 419 S HA 0.736 5.206 4.470 0.000 0.000 0.301 419 S C -0.884 173.921 174.600 0.341 0.000 1.096 419 S CA -0.760 57.559 58.200 0.197 0.000 1.063 419 S CB 1.499 64.750 63.200 0.085 0.000 1.042 419 S HN 0.615 nan 8.310 nan 0.000 0.494 420 L N 3.644 125.070 121.223 0.338 0.000 2.318 420 L HA 0.535 4.875 4.340 0.000 0.000 0.277 420 L C -0.989 176.029 176.870 0.246 0.000 1.008 420 L CA -0.317 54.736 54.840 0.355 0.000 0.846 420 L CB 0.620 42.982 42.059 0.504 0.000 1.220 420 L HN 0.504 nan 8.230 nan 0.000 0.423 421 I N 3.648 124.293 120.570 0.125 0.000 2.336 421 I HA 0.364 4.534 4.170 0.000 0.000 0.292 421 I C 0.011 176.111 176.117 -0.029 0.000 0.991 421 I CA -0.295 61.019 61.300 0.023 0.000 1.227 421 I CB 1.513 39.505 38.000 -0.015 0.000 1.366 421 I HN 0.504 nan 8.210 nan 0.000 0.466 422 M N 5.889 125.444 119.600 -0.075 0.000 2.157 422 M HA 0.395 4.875 4.480 0.000 0.000 0.354 422 M C -0.550 175.558 176.300 -0.320 0.000 1.170 422 M CA -0.267 54.873 55.300 -0.266 0.000 1.060 422 M CB 1.062 33.496 32.600 -0.275 0.000 1.615 422 M HN 0.482 nan 8.290 nan 0.000 0.460 423 E N 2.656 122.589 120.200 -0.446 0.000 2.158 423 E HA 0.550 4.900 4.350 0.000 0.000 0.271 423 E C -1.576 174.763 176.600 -0.435 0.000 0.911 423 E CA -0.366 55.864 56.400 -0.285 0.000 0.767 423 E CB 1.831 31.432 29.700 -0.165 0.000 1.120 423 E HN 0.395 nan 8.360 nan 0.000 0.405 424 F N 1.844 121.825 119.950 0.052 0.000 2.532 424 F HA 0.192 4.719 4.527 0.000 0.000 0.321 424 F C 0.569 176.450 175.800 0.135 0.000 1.089 424 F CA -1.067 57.011 58.000 0.130 0.000 0.926 424 F CB 1.257 40.383 39.000 0.209 0.000 1.168 424 F HN 0.406 nan 8.300 nan 0.000 0.459 425 D N 0.732 121.335 120.400 0.339 0.000 2.414 425 D HA 0.015 4.655 4.640 0.000 0.000 0.259 425 D C 1.016 177.416 176.300 0.165 0.000 1.269 425 D CA -0.385 53.728 54.000 0.189 0.000 1.028 425 D CB 0.320 41.239 40.800 0.198 0.000 1.093 425 D HN 0.583 nan 8.370 nan 0.000 0.545 426 Q N -0.551 119.147 119.800 -0.170 0.000 2.437 426 Q HA -0.104 4.236 4.340 0.000 0.000 0.210 426 Q C 0.619 176.430 176.000 -0.315 0.000 0.972 426 Q CA 1.090 56.681 55.803 -0.353 0.000 0.903 426 Q CB -0.489 27.847 28.738 -0.670 0.000 0.967 426 Q HN 0.538 nan 8.270 nan 0.000 0.486 427 F N 0.195 120.315 119.950 0.283 0.000 2.639 427 F HA 0.479 5.006 4.527 0.000 0.000 0.302 427 F C 1.342 177.325 175.800 0.305 0.000 1.097 427 F CA -0.086 58.062 58.000 0.248 0.000 1.294 427 F CB 0.604 39.707 39.000 0.172 0.000 1.027 427 F HN 0.191 nan 8.300 nan 0.000 0.550 428 G N 0.699 109.762 108.800 0.439 0.000 2.137 428 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 428 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 428 G C 0.014 175.310 174.900 0.659 0.000 1.002 428 G CA -0.420 44.912 45.100 0.388 0.000 0.702 428 G HN 0.403 nan 8.290 nan 0.000 0.515 429 Q N -0.562 119.660 119.800 0.704 0.000 2.278 429 Q HA 0.608 4.948 4.340 0.000 0.000 0.257 429 Q C 0.271 176.624 176.000 0.590 0.000 0.928 429 Q CA -1.036 55.211 55.803 0.740 0.000 0.932 429 Q CB 2.027 31.097 28.738 0.553 0.000 1.221 429 Q HN 0.280 nan 8.270 nan 0.000 0.434 430 L N 3.146 124.658 121.223 0.482 0.000 2.559 430 L HA 0.037 4.377 4.340 0.000 0.000 0.274 430 L C -0.536 176.308 176.870 -0.044 0.000 1.205 430 L CA 1.241 56.014 54.840 -0.112 0.000 0.907 430 L CB 0.170 42.036 42.059 -0.321 0.000 1.153 430 L HN 0.663 nan 8.230 nan 0.000 0.490 431 M N 2.750 122.254 119.600 -0.160 0.000 2.371 431 M HA 0.219 4.699 4.480 0.000 0.000 0.301 431 M C 1.409 177.640 176.300 -0.115 0.000 1.173 431 M CA 0.044 55.299 55.300 -0.075 0.000 1.020 431 M CB 1.453 34.014 32.600 -0.065 0.000 1.490 431 M HN 0.731 nan 8.290 nan 0.000 0.485 432 S N -1.891 113.763 115.700 -0.076 0.000 2.527 432 S HA -0.055 4.415 4.470 0.000 0.000 0.222 432 S C 1.347 175.864 174.600 -0.139 0.000 0.985 432 S CA 0.819 58.961 58.200 -0.096 0.000 0.921 432 S CB -0.817 62.346 63.200 -0.062 0.000 0.772 432 S HN 0.873 nan 8.310 nan 0.000 0.529 433 T N -1.424 113.053 114.554 -0.127 0.000 3.067 433 T HA 0.354 4.704 4.350 0.000 0.000 0.257 433 T C 1.084 175.700 174.700 -0.140 0.000 1.105 433 T CA 0.273 62.299 62.100 -0.123 0.000 1.104 433 T CB -0.337 68.479 68.868 -0.087 0.000 0.925 433 T HN 0.430 nan 8.240 nan 0.000 0.498 434 G N 0.914 109.619 108.800 -0.159 0.000 2.557 434 G HA2 0.366 4.326 3.960 0.000 0.000 0.292 434 G HA3 0.366 4.326 3.960 0.000 0.000 0.292 434 G C 0.339 175.163 174.900 -0.126 0.000 1.237 434 G CA -0.736 44.283 45.100 -0.135 0.000 0.978 434 G HN 0.245 nan 8.290 nan 0.000 0.498 435 N N -1.239 117.440 118.700 -0.036 0.000 2.244 435 N HA -0.001 4.739 4.740 0.000 0.000 0.183 435 N C 0.381 175.971 175.510 0.133 0.000 1.016 435 N CA 0.731 53.820 53.050 0.065 0.000 0.866 435 N CB 0.045 38.623 38.487 0.152 0.000 0.980 435 N HN 0.342 nan 8.380 nan 0.000 0.430 436 I N 0.982 121.582 120.570 0.049 0.000 2.362 436 I HA 0.289 4.459 4.170 0.000 0.000 0.289 436 I C -0.712 175.315 176.117 -0.151 0.000 0.994 436 I CA -0.825 60.483 61.300 0.013 0.000 1.158 436 I CB 1.375 39.388 38.000 0.020 0.000 1.315 436 I HN 0.184 nan 8.210 nan 0.000 0.451 437 N N 1.984 120.606 118.700 -0.131 0.000 3.243 437 N HA 0.245 4.985 4.740 0.000 0.000 0.280 437 N C 0.116 175.562 175.510 -0.107 0.000 1.545 437 N CA -0.669 52.272 53.050 -0.182 0.000 0.854 437 N CB 0.849 39.227 38.487 -0.181 0.000 1.612 437 N HN 0.300 nan 8.380 nan 0.000 0.577 438 S N -2.385 113.272 115.700 -0.072 0.000 2.607 438 S HA -0.054 4.416 4.470 0.000 0.000 0.224 438 S C 1.175 175.812 174.600 0.062 0.000 0.969 438 S CA 0.757 58.975 58.200 0.029 0.000 0.927 438 S CB -1.356 61.880 63.200 0.061 0.000 0.772 438 S HN 0.793 nan 8.310 nan 0.000 0.533 439 T N -0.292 114.285 114.554 0.038 0.000 3.055 439 T HA 0.046 4.396 4.350 0.000 0.000 0.265 439 T C 0.998 175.760 174.700 0.103 0.000 1.111 439 T CA 0.786 62.927 62.100 0.068 0.000 1.118 439 T CB -0.757 68.148 68.868 0.062 0.000 0.909 439 T HN 0.608 nan 8.240 nan 0.000 0.501 440 T N -0.473 114.150 114.554 0.115 0.000 2.948 440 T HA 0.464 4.814 4.350 0.000 0.000 0.285 440 T C -0.172 174.619 174.700 0.151 0.000 1.019 440 T CA -0.713 61.460 62.100 0.122 0.000 1.013 440 T CB 1.154 70.094 68.868 0.120 0.000 1.117 440 T HN 0.012 nan 8.240 nan 0.000 0.533 441 T N 3.138 117.767 114.554 0.125 0.000 2.765 441 T HA 0.218 4.568 4.350 0.000 0.000 0.284 441 T C -0.863 173.969 174.700 0.221 0.000 0.946 441 T CA -0.028 62.148 62.100 0.126 0.000 1.185 441 T CB -0.710 68.181 68.868 0.040 0.000 0.887 441 T HN 0.546 nan 8.240 nan 0.000 0.532 442 W N 2.665 123.972 121.300 0.012 0.000 3.573 442 W HA 0.503 5.163 4.660 -0.000 0.000 0.306 442 W C -0.376 176.167 176.519 0.040 0.000 1.227 442 W CA -0.577 56.773 57.345 0.009 0.000 1.212 442 W CB 1.658 31.133 29.460 0.025 0.000 1.331 442 W HN 0.911 nan 8.180 nan 0.000 0.524 443 G N 2.543 110.917 108.800 -0.709 0.000 2.360 443 G HA2 0.106 4.066 3.960 0.000 0.000 0.276 443 G HA3 0.106 4.066 3.960 0.000 0.000 0.276 443 G C -1.689 172.848 174.900 -0.606 0.000 1.256 443 G CA -0.915 43.818 45.100 -0.612 0.000 0.890 443 G HN 0.469 nan 8.290 nan 0.000 0.486 444 E N 0.354 120.376 120.200 -0.297 0.000 2.313 444 E HA 0.425 4.775 4.350 0.000 0.000 0.276 444 E C -0.304 176.217 176.600 -0.131 0.000 1.031 444 E CA -0.506 55.743 56.400 -0.252 0.000 0.857 444 E CB 0.873 30.612 29.700 0.065 0.000 1.040 444 E HN 0.434 nan 8.360 nan 0.000 0.408 445 K N 5.884 126.063 120.400 -0.368 0.000 2.264 445 K HA 0.304 4.624 4.320 0.000 0.000 0.277 445 K C -2.423 174.020 176.600 -0.262 0.000 1.067 445 K CA -2.084 53.913 56.287 -0.485 0.000 0.900 445 K CB 0.870 32.569 32.500 -1.334 0.000 1.124 445 K HN 0.281 nan 8.250 nan 0.000 0.469 446 P HA -0.024 nan 4.420 nan 0.000 0.271 446 P C -1.130 176.156 177.300 -0.024 0.000 1.218 446 P CA -0.365 62.725 63.100 -0.016 0.000 0.780 446 P CB 0.372 32.092 31.700 0.033 0.000 0.901 447 W N 3.033 124.267 121.300 -0.110 0.000 2.397 447 W HA 0.361 5.021 4.660 0.000 0.000 0.327 447 W C 1.125 177.604 176.519 -0.067 0.000 1.421 447 W CA 2.090 59.374 57.345 -0.101 0.000 1.288 447 W CB -0.157 29.256 29.460 -0.078 0.000 1.312 447 W HN 0.787 nan 8.180 nan 0.000 0.559 448 G N 3.481 111.961 108.800 -0.534 0.000 2.211 448 G HA2 -0.256 3.704 3.960 0.000 0.000 0.201 448 G HA3 -0.256 3.704 3.960 0.000 0.000 0.201 448 G C -0.508 174.250 174.900 -0.237 0.000 0.997 448 G CA 0.012 44.839 45.100 -0.454 0.000 0.652 448 G HN 1.032 nan 8.290 nan 0.000 0.500 449 N N -1.416 117.182 118.700 -0.170 0.000 2.934 449 N HA 0.506 5.246 4.740 0.000 0.000 0.253 449 N C -0.346 175.161 175.510 -0.005 0.000 1.466 449 N CA -0.845 52.163 53.050 -0.070 0.000 0.858 449 N CB 0.177 38.658 38.487 -0.010 0.000 1.459 449 N HN -0.159 nan 8.380 nan 0.000 0.532 450 N N -0.850 117.914 118.700 0.108 0.000 2.279 450 N HA 0.104 4.844 4.740 0.000 0.000 0.226 450 N C -0.475 175.270 175.510 0.391 0.000 1.126 450 N CA 0.093 53.344 53.050 0.334 0.000 0.846 450 N CB -0.066 38.577 38.487 0.259 0.000 1.050 450 N HN 0.810 nan 8.380 nan 0.000 0.502 451 T N -2.069 112.636 114.554 0.250 0.000 2.828 451 T HA 0.383 4.733 4.350 0.000 0.000 0.290 451 T C 0.387 175.290 174.700 0.338 0.000 1.019 451 T CA -0.465 61.760 62.100 0.209 0.000 1.031 451 T CB 1.450 70.392 68.868 0.122 0.000 1.001 451 T HN -0.205 nan 8.240 nan 0.000 0.531 452 V N 2.955 122.998 119.914 0.214 0.000 2.350 452 V HA 0.319 4.439 4.120 0.000 0.000 0.285 452 V C -0.307 175.868 176.094 0.135 0.000 1.014 452 V CA -0.834 61.585 62.300 0.199 0.000 0.831 452 V CB 1.192 33.035 31.823 0.032 0.000 1.000 452 V HN 0.829 nan 8.190 nan 0.000 0.433 453 Q N 7.054 126.940 119.800 0.144 0.000 2.360 453 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 453 Q C -1.810 174.348 176.000 0.263 0.000 0.975 453 Q CA -2.016 53.890 55.803 0.170 0.000 0.912 453 Q CB 2.045 30.883 28.738 0.168 0.000 1.212 453 Q HN 0.453 nan 8.270 nan 0.000 0.452 454 P HA -0.033 nan 4.420 nan 0.000 0.240 454 P C 0.230 177.739 177.300 0.348 0.000 1.190 454 P CA 0.222 63.526 63.100 0.341 0.000 0.781 454 P CB 0.531 32.363 31.700 0.219 0.000 0.931 455 R N 1.984 122.604 120.500 0.200 0.000 2.343 455 R HA 0.226 4.566 4.340 0.000 0.000 0.326 455 R C -2.142 173.973 176.300 -0.308 0.000 1.055 455 R CA -1.577 54.523 56.100 0.001 0.000 0.961 455 R CB -0.159 30.145 30.300 0.007 0.000 0.978 455 R HN 0.026 nan 8.270 nan 0.000 0.443 456 P HA 0.010 nan 4.420 nan 0.000 0.268 456 P C -0.995 175.702 177.300 -1.005 0.000 1.205 456 P CA -0.081 62.167 63.100 -1.421 0.000 0.771 456 P CB 1.418 32.673 31.700 -0.741 0.000 0.858 457 S N 0.118 115.000 115.700 -1.364 0.000 2.600 457 S HA 0.326 4.796 4.470 0.000 0.000 0.300 457 S C 1.143 175.482 174.600 -0.434 0.000 1.087 457 S CA -0.457 57.348 58.200 -0.658 0.000 0.965 457 S CB 0.396 63.315 63.200 -0.468 0.000 1.089 457 S HN 0.648 nan 8.310 nan 0.000 0.496 458 H N 0.767 119.755 119.070 -0.135 0.000 2.422 458 H HA -0.054 4.502 4.556 0.000 0.000 0.298 458 H C 1.799 177.181 175.328 0.090 0.000 1.098 458 H CA 2.155 58.197 56.048 -0.010 0.000 1.315 458 H CB -1.126 28.634 29.762 -0.003 0.000 1.382 458 H HN 0.593 nan 8.280 nan 0.000 0.523 459 T N -3.267 111.122 114.554 -0.275 0.000 2.977 459 T HA -0.179 4.171 4.350 0.000 0.000 0.271 459 T C 1.296 176.135 174.700 0.233 0.000 1.105 459 T CA 0.781 62.877 62.100 -0.006 0.000 1.116 459 T CB -0.481 68.343 68.868 -0.072 0.000 0.878 459 T HN 0.427 nan 8.240 nan 0.000 0.509 460 W N 2.133 123.423 121.300 -0.016 0.000 2.392 460 W HA 0.211 4.871 4.660 0.000 0.000 0.279 460 W C 2.406 178.931 176.519 0.011 0.000 1.225 460 W CA -0.148 57.210 57.345 0.020 0.000 1.233 460 W CB -0.577 28.937 29.460 0.090 0.000 1.122 460 W HN 0.308 nan 8.180 nan 0.000 0.561 461 K N 0.434 120.993 120.400 0.266 0.000 2.147 461 K HA -0.140 4.180 4.320 0.000 0.000 0.205 461 K C 1.871 178.477 176.600 0.009 0.000 1.049 461 K CA 0.997 57.357 56.287 0.123 0.000 0.936 461 K CB -0.412 32.205 32.500 0.196 0.000 0.722 461 K HN 0.118 nan 8.250 nan 0.000 0.446 462 L N 0.229 121.487 121.223 0.059 0.000 2.261 462 L HA -0.227 4.113 4.340 0.000 0.000 0.216 462 L C 2.069 178.928 176.870 -0.019 0.000 1.114 462 L CA 0.591 55.447 54.840 0.026 0.000 0.777 462 L CB -0.385 41.701 42.059 0.044 0.000 0.910 462 L HN 0.339 nan 8.230 nan 0.000 0.440 463 C N -0.700 118.568 119.300 -0.054 0.000 2.618 463 C HA 0.142 4.602 4.460 0.000 0.000 0.264 463 C C 1.335 176.267 174.990 -0.097 0.000 1.334 463 C CA -0.483 58.485 59.018 -0.083 0.000 1.731 463 C CB -0.641 27.028 27.740 -0.119 0.000 1.852 463 C HN 0.282 nan 8.230 nan 0.000 0.566 464 M N 2.502 121.954 119.600 -0.247 0.000 2.274 464 M HA 0.280 4.760 4.480 0.000 0.000 0.344 464 M C -2.408 173.701 176.300 -0.319 0.000 1.161 464 M CA -2.891 52.075 55.300 -0.556 0.000 1.126 464 M CB 0.037 31.867 32.600 -1.283 0.000 1.522 464 M HN -0.138 nan 8.290 nan 0.000 0.461 465 P HA -0.019 nan 4.420 nan 0.000 0.269 465 P C -0.228 177.147 177.300 0.126 0.000 1.252 465 P CA -0.156 62.746 63.100 -0.330 0.000 0.780 465 P CB -0.097 31.052 31.700 -0.918 0.000 0.829 466 N N 4.297 123.172 118.700 0.291 0.000 2.142 466 N HA -0.161 4.579 4.740 0.000 0.000 0.282 466 N C 1.570 177.236 175.510 0.261 0.000 1.342 466 N CA 0.357 53.545 53.050 0.230 0.000 0.831 466 N CB 0.525 39.090 38.487 0.131 0.000 1.083 466 N HN 0.434 nan 8.380 nan 0.000 0.492 467 R N 3.020 123.684 120.500 0.273 0.000 2.237 467 R HA -0.039 4.301 4.340 0.000 0.000 0.219 467 R C 1.166 177.510 176.300 0.074 0.000 1.080 467 R CA 0.925 57.140 56.100 0.192 0.000 0.995 467 R CB 0.022 30.394 30.300 0.120 0.000 0.875 467 R HN 0.586 nan 8.270 nan 0.000 0.462 468 E N 0.842 121.063 120.200 0.036 0.000 2.086 468 E HA -0.049 4.301 4.350 0.000 0.000 0.190 468 E C 1.979 178.526 176.600 -0.088 0.000 0.975 468 E CA 0.902 57.290 56.400 -0.019 0.000 0.813 468 E CB 0.288 29.978 29.700 -0.017 0.000 0.768 468 E HN 0.173 nan 8.360 nan 0.000 0.457 469 V N 0.456 120.260 119.914 -0.183 0.000 2.427 469 V HA -0.210 3.910 4.120 0.000 0.000 0.248 469 V C 0.692 176.461 176.094 -0.542 0.000 1.051 469 V CA 1.437 63.477 62.300 -0.434 0.000 1.048 469 V CB -0.350 31.065 31.823 -0.678 0.000 0.666 469 V HN 0.255 nan 8.190 nan 0.000 0.456 470 Y N -0.131 120.172 120.300 0.006 0.000 2.602 470 Y HA 0.311 4.861 4.550 0.000 0.000 0.373 470 Y C 1.643 177.533 175.900 -0.018 0.000 0.960 470 Y CA -0.232 57.857 58.100 -0.017 0.000 1.281 470 Y CB 0.105 38.536 38.460 -0.047 0.000 1.308 470 Y HN 0.179 nan 8.280 nan 0.000 0.595 471 S N -1.852 113.881 115.700 0.056 0.000 2.501 471 S HA 0.037 4.507 4.470 0.000 0.000 0.220 471 S C 0.884 175.495 174.600 0.018 0.000 0.997 471 S CA 0.457 58.672 58.200 0.024 0.000 0.919 471 S CB -0.249 62.949 63.200 -0.004 0.000 0.778 471 S HN 0.411 nan 8.310 nan 0.000 0.523 472 T N -0.551 114.022 114.554 0.031 0.000 2.932 472 T HA 0.692 5.042 4.350 0.000 0.000 0.289 472 T C -3.395 171.331 174.700 0.043 0.000 1.039 472 T CA -2.387 59.727 62.100 0.023 0.000 1.024 472 T CB 1.140 70.015 68.868 0.012 0.000 1.090 472 T HN -0.123 nan 8.240 nan 0.000 0.496 473 P HA 0.461 nan 4.420 nan 0.000 0.269 473 P C -1.052 176.254 177.300 0.011 0.000 1.209 473 P CA -0.250 62.846 63.100 -0.007 0.000 0.776 473 P CB 0.321 31.999 31.700 -0.036 0.000 0.876 474 A N 1.841 124.652 122.820 -0.015 0.000 2.380 474 A HA 0.854 5.174 4.320 0.000 0.000 0.315 474 A C -0.986 176.547 177.584 -0.086 0.000 1.101 474 A CA -0.514 51.524 52.037 0.002 0.000 0.771 474 A CB 1.607 20.673 19.000 0.110 0.000 1.287 474 A HN 0.538 nan 8.150 nan 0.000 0.436 475 A N 0.296 123.085 122.820 -0.053 0.000 2.498 475 A HA 0.850 5.170 4.320 0.000 0.000 0.298 475 A C -0.575 176.986 177.584 -0.038 0.000 1.075 475 A CA -0.501 51.483 52.037 -0.088 0.000 0.714 475 A CB 1.503 20.459 19.000 -0.073 0.000 1.299 475 A HN 0.918 nan 8.150 nan 0.000 0.407 476 T N 2.025 116.546 114.554 -0.054 0.000 2.906 476 T HA 0.429 4.779 4.350 0.000 0.000 0.302 476 T C -0.709 174.052 174.700 0.102 0.000 1.002 476 T CA 0.055 62.200 62.100 0.075 0.000 0.988 476 T CB 0.626 69.635 68.868 0.235 0.000 0.972 476 T HN 0.603 nan 8.240 nan 0.000 0.447 477 I N 4.138 124.758 120.570 0.083 0.000 2.315 477 I HA 0.593 4.763 4.170 0.000 0.000 0.291 477 I C 0.154 176.342 176.117 0.118 0.000 1.006 477 I CA 0.144 61.493 61.300 0.081 0.000 1.265 477 I CB 0.488 38.499 38.000 0.018 0.000 1.387 477 I HN 0.712 nan 8.210 nan 0.000 0.475 478 S N 6.707 122.499 115.700 0.152 0.000 2.632 478 S HA 0.551 5.021 4.470 0.000 0.000 0.289 478 S C -0.330 174.300 174.600 0.051 0.000 1.115 478 S CA -1.016 57.235 58.200 0.086 0.000 0.889 478 S CB 1.523 64.746 63.200 0.039 0.000 1.116 478 S HN 0.792 nan 8.310 nan 0.000 0.486 479 R N -0.310 120.202 120.500 0.021 0.000 2.698 479 R HA 0.306 4.646 4.340 0.000 0.000 0.266 479 R C -0.846 175.473 176.300 0.031 0.000 1.026 479 R CA 0.143 56.253 56.100 0.017 0.000 1.102 479 R CB 0.072 30.377 30.300 0.008 0.000 0.978 479 R HN 0.738 nan 8.270 nan 0.000 0.436 480 C N 4.941 124.267 119.300 0.044 0.000 2.801 480 C HA 0.493 4.953 4.460 0.000 0.000 0.296 480 C C 0.392 175.429 174.990 0.078 0.000 1.054 480 C CA -0.356 58.712 59.018 0.083 0.000 1.442 480 C CB -0.281 27.541 27.740 0.136 0.000 1.860 480 C HN 0.980 nan 8.230 nan 0.000 0.459 481 G N 4.921 113.759 108.800 0.063 0.000 2.398 481 G HA2 0.467 4.427 3.960 0.000 0.000 0.246 481 G HA3 0.467 4.427 3.960 0.000 0.000 0.246 481 G C -0.609 174.338 174.900 0.079 0.000 1.289 481 G CA -0.148 44.987 45.100 0.059 0.000 0.869 481 G HN 0.831 nan 8.290 nan 0.000 0.543 482 L N 1.939 123.216 121.223 0.090 0.000 2.322 482 L HA 0.298 4.638 4.340 0.000 0.000 0.281 482 L C 0.304 177.222 176.870 0.079 0.000 1.014 482 L CA -0.703 54.203 54.840 0.110 0.000 0.815 482 L CB 1.756 43.924 42.059 0.182 0.000 1.247 482 L HN 0.630 nan 8.230 nan 0.000 0.421 483 D N 1.231 121.668 120.400 0.061 0.000 2.708 483 D HA -0.184 4.456 4.640 0.000 0.000 0.236 483 D C 1.084 177.404 176.300 0.034 0.000 1.146 483 D CA 0.997 55.024 54.000 0.045 0.000 0.662 483 D CB -0.293 40.543 40.800 0.060 0.000 1.059 483 D HN 0.598 nan 8.370 nan 0.000 0.428 484 S N -1.005 114.711 115.700 0.028 0.000 2.402 484 S HA -0.037 4.433 4.470 0.000 0.000 0.229 484 S C 2.096 176.704 174.600 0.014 0.000 1.021 484 S CA 0.876 59.089 58.200 0.023 0.000 0.974 484 S CB 0.071 63.283 63.200 0.019 0.000 0.800 484 S HN 0.539 nan 8.310 nan 0.000 0.484 485 I N 1.490 122.065 120.570 0.008 0.000 2.233 485 I HA -0.136 4.034 4.170 0.000 0.000 0.243 485 I C 2.629 178.750 176.117 0.007 0.000 1.093 485 I CA 1.123 62.425 61.300 0.003 0.000 1.380 485 I CB -0.385 37.613 38.000 -0.004 0.000 1.067 485 I HN 0.257 nan 8.210 nan 0.000 0.413 486 A N 0.410 123.236 122.820 0.010 0.000 1.968 486 A HA -0.077 4.243 4.320 0.000 0.000 0.217 486 A C 2.112 179.705 177.584 0.016 0.000 1.169 486 A CA 1.544 53.588 52.037 0.012 0.000 0.638 486 A CB -0.653 18.356 19.000 0.015 0.000 0.812 486 A HN 0.368 nan 8.150 nan 0.000 0.446 487 V N -3.545 116.381 119.914 0.020 0.000 3.596 487 V HA 0.227 4.347 4.120 0.000 0.000 0.289 487 V C 0.386 176.490 176.094 0.018 0.000 1.336 487 V CA 0.692 63.005 62.300 0.022 0.000 1.137 487 V CB -0.697 31.144 31.823 0.030 0.000 0.966 487 V HN 0.446 nan 8.190 nan 0.000 0.428 488 D N 1.614 122.022 120.400 0.014 0.000 2.686 488 D HA -0.122 4.518 4.640 0.000 0.000 0.235 488 D C 1.310 177.617 176.300 0.012 0.000 1.160 488 D CA 1.525 55.531 54.000 0.011 0.000 0.645 488 D CB -1.408 39.397 40.800 0.009 0.000 1.039 488 D HN 1.505 nan 8.370 nan 0.000 0.423 489 G N -1.160 107.649 108.800 0.015 0.000 2.225 489 G HA2 -0.086 3.874 3.960 0.000 0.000 0.267 489 G HA3 -0.086 3.874 3.960 0.000 0.000 0.267 489 G C 0.541 175.451 174.900 0.017 0.000 1.024 489 G CA 0.613 45.722 45.100 0.015 0.000 0.784 489 G HN 1.431 nan 8.290 nan 0.000 0.507 490 A N 0.111 122.943 122.820 0.020 0.000 2.548 490 A HA 0.549 4.869 4.320 0.000 0.000 0.247 490 A C 0.140 177.738 177.584 0.022 0.000 1.067 490 A CA 0.119 52.168 52.037 0.020 0.000 0.757 490 A CB 0.350 19.363 19.000 0.023 0.000 0.996 490 A HN 0.196 nan 8.150 nan 0.000 0.504 491 P HA -0.179 nan 4.420 nan 0.000 0.217 491 P C 1.221 178.535 177.300 0.023 0.000 1.151 491 P CA 2.011 65.122 63.100 0.019 0.000 0.849 491 P CB 0.080 31.789 31.700 0.016 0.000 0.787 492 S N -2.028 113.687 115.700 0.026 0.000 2.743 492 S HA 0.169 4.639 4.470 0.000 0.000 0.230 492 S C 1.070 175.694 174.600 0.040 0.000 0.950 492 S CA -0.233 57.986 58.200 0.031 0.000 0.976 492 S CB -0.502 62.716 63.200 0.030 0.000 0.779 492 S HN -0.034 nan 8.310 nan 0.000 0.487 493 R N 0.981 121.506 120.500 0.042 0.000 2.613 493 R HA 0.422 4.762 4.340 0.000 0.000 0.361 493 R C -0.577 175.758 176.300 0.059 0.000 1.072 493 R CA -0.085 56.048 56.100 0.056 0.000 1.089 493 R CB 0.340 30.671 30.300 0.053 0.000 1.343 493 R HN 0.285 nan 8.270 nan 0.000 0.571 494 S N 1.108 116.834 115.700 0.043 0.000 2.501 494 S HA 0.625 5.095 4.470 0.000 0.000 0.301 494 S C 0.463 175.067 174.600 0.005 0.000 1.096 494 S CA -0.738 57.483 58.200 0.034 0.000 1.063 494 S CB 1.915 65.129 63.200 0.024 0.000 1.042 494 S HN 0.291 nan 8.310 nan 0.000 0.494 495 I N -0.835 119.723 120.570 -0.021 0.000 3.709 495 I HA 0.719 4.889 4.170 0.000 0.000 0.274 495 I C -1.049 175.028 176.117 -0.067 0.000 1.240 495 I CA -1.016 60.212 61.300 -0.121 0.000 1.076 495 I CB 1.102 38.877 38.000 -0.375 0.000 1.389 495 I HN 0.269 nan 8.210 nan 0.000 0.529 496 D N 0.844 121.181 120.400 -0.105 0.000 2.252 496 D HA 0.407 5.047 4.640 0.000 0.000 0.245 496 D C -1.460 174.797 176.300 -0.072 0.000 1.009 496 D CA -0.061 53.908 54.000 -0.053 0.000 0.870 496 D CB 2.254 43.026 40.800 -0.047 0.000 1.251 496 D HN 0.641 nan 8.370 nan 0.000 0.460 497 C N 3.186 122.465 119.300 -0.035 0.000 2.346 497 C HA 0.628 5.088 4.460 0.000 0.000 0.326 497 C C -0.381 174.586 174.990 -0.038 0.000 1.224 497 C CA -0.711 58.209 59.018 -0.163 0.000 1.408 497 C CB -0.306 27.353 27.740 -0.134 0.000 2.089 497 C HN 0.654 nan 8.230 nan 0.000 0.456 498 M N 6.358 125.843 119.600 -0.191 0.000 2.180 498 M HA 0.531 5.011 4.480 0.000 0.000 0.350 498 M C -1.024 175.045 176.300 -0.385 0.000 1.125 498 M CA -0.622 54.569 55.300 -0.182 0.000 1.031 498 M CB 1.064 33.574 32.600 -0.151 0.000 1.623 498 M HN 0.775 nan 8.290 nan 0.000 0.451 499 L N 7.351 128.206 121.223 -0.613 0.000 2.281 499 L HA 0.517 4.857 4.340 0.000 0.000 0.285 499 L C -1.223 175.339 176.870 -0.514 0.000 1.074 499 L CA 0.157 54.483 54.840 -0.856 0.000 0.817 499 L CB 0.496 41.687 42.059 -1.448 0.000 1.168 499 L HN 0.651 nan 8.230 nan 0.000 0.434 500 I N 6.411 126.716 120.570 -0.442 0.000 2.354 500 I HA 0.338 4.508 4.170 0.000 0.000 0.292 500 I C -0.432 175.482 176.117 -0.337 0.000 0.989 500 I CA -0.532 60.582 61.300 -0.309 0.000 1.188 500 I CB 1.426 39.294 38.000 -0.219 0.000 1.342 500 I HN 0.489 nan 8.210 nan 0.000 0.457 501 I N 6.792 127.165 120.570 -0.328 0.000 2.312 501 I HA 0.255 4.425 4.170 0.000 0.000 0.290 501 I C 0.076 176.039 176.117 -0.256 0.000 1.008 501 I CA -0.122 60.935 61.300 -0.405 0.000 1.226 501 I CB 0.490 38.091 38.000 -0.666 0.000 1.371 501 I HN 0.632 nan 8.210 nan 0.000 0.468 502 N N 3.337 121.925 118.700 -0.187 0.000 2.776 502 N HA -0.205 4.535 4.740 0.000 0.000 0.249 502 N C 0.073 175.542 175.510 -0.069 0.000 1.111 502 N CA 0.679 53.679 53.050 -0.084 0.000 0.711 502 N CB -0.971 37.499 38.487 -0.028 0.000 1.065 502 N HN 0.627 nan 8.380 nan 0.000 0.556 503 K N 1.349 121.697 120.400 -0.086 0.000 2.412 503 K HA 0.158 4.478 4.320 0.000 0.000 0.284 503 K C -2.308 174.258 176.600 -0.056 0.000 1.046 503 K CA -1.004 55.243 56.287 -0.067 0.000 0.999 503 K CB 0.592 33.046 32.500 -0.077 0.000 0.941 503 K HN -0.093 nan 8.250 nan 0.000 0.474 504 P HA 0.070 nan 4.420 nan 0.000 0.268 504 P C -1.291 175.983 177.300 -0.043 0.000 1.205 504 P CA 0.015 63.087 63.100 -0.047 0.000 0.771 504 P CB 0.625 32.299 31.700 -0.043 0.000 0.858 505 K N 2.574 122.947 120.400 -0.045 0.000 2.652 505 K HA 0.469 4.789 4.320 0.000 0.000 0.249 505 K C 0.703 177.278 176.600 -0.042 0.000 0.986 505 K CA -0.166 56.096 56.287 -0.042 0.000 0.867 505 K CB 1.756 34.229 32.500 -0.045 0.000 1.201 505 K HN 0.751 nan 8.250 nan 0.000 0.450 506 G N 1.582 110.359 108.800 -0.038 0.000 2.651 506 G HA2 -0.364 3.596 3.960 0.000 0.000 0.315 506 G HA3 -0.364 3.596 3.960 0.000 0.000 0.315 506 G C 0.501 175.378 174.900 -0.038 0.000 1.258 506 G CA 0.715 45.794 45.100 -0.035 0.000 1.002 506 G HN 0.729 nan 8.290 nan 0.000 0.551 507 V N -1.473 118.419 119.914 -0.036 0.000 3.342 507 V HA 0.748 4.868 4.120 0.000 0.000 0.322 507 V C 1.282 177.347 176.094 -0.048 0.000 1.370 507 V CA 0.740 63.016 62.300 -0.040 0.000 1.170 507 V CB -0.356 31.451 31.823 -0.027 0.000 1.101 507 V HN 2.098 nan 8.190 nan 0.000 0.442 508 A N 0.749 123.541 122.820 -0.047 0.000 2.498 508 A HA 0.445 4.765 4.320 0.000 0.000 0.239 508 A C 1.326 178.853 177.584 -0.096 0.000 1.068 508 A CA 0.863 52.875 52.037 -0.041 0.000 0.766 508 A CB 0.244 19.229 19.000 -0.025 0.000 1.003 508 A HN 0.471 nan 8.150 nan 0.000 0.497 509 T N 0.988 115.454 114.554 -0.147 0.000 2.976 509 T HA 0.135 4.485 4.350 0.000 0.000 0.257 509 T C -0.310 174.064 174.700 -0.544 0.000 1.051 509 T CA 1.413 63.272 62.100 -0.402 0.000 1.141 509 T CB -0.213 68.310 68.868 -0.576 0.000 0.881 509 T HN 0.571 nan 8.240 nan 0.000 0.461 510 Y N 1.304 121.632 120.300 0.048 0.000 2.462 510 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 510 Y C 0.234 176.196 175.900 0.105 0.000 0.976 510 Y CA -1.592 56.534 58.100 0.045 0.000 1.044 510 Y CB 1.674 40.152 38.460 0.030 0.000 1.230 510 Y HN -0.076 nan 8.280 nan 0.000 0.455 511 T N 0.995 115.645 114.554 0.161 0.000 2.893 511 T HA 0.832 5.182 4.350 0.000 0.000 0.293 511 T C -1.289 173.402 174.700 -0.015 0.000 1.027 511 T CA -0.850 61.299 62.100 0.082 0.000 0.988 511 T CB 1.102 69.959 68.868 -0.019 0.000 1.043 511 T HN 0.544 nan 8.240 nan 0.000 0.461 512 L N 2.423 123.636 121.223 -0.017 0.000 2.376 512 L HA 0.574 4.914 4.340 0.000 0.000 0.275 512 L C -0.369 176.330 176.870 -0.286 0.000 0.987 512 L CA -0.831 53.889 54.840 -0.201 0.000 0.828 512 L CB 2.363 44.343 42.059 -0.131 0.000 1.249 512 L HN 0.804 nan 8.230 nan 0.000 0.409 513 T N 2.480 116.789 114.554 -0.408 0.000 2.792 513 T HA 0.529 4.879 4.350 0.000 0.000 0.280 513 T C -0.541 173.826 174.700 -0.556 0.000 0.990 513 T CA -0.315 61.588 62.100 -0.328 0.000 0.960 513 T CB 0.745 69.488 68.868 -0.209 0.000 0.939 513 T HN 0.084 nan 8.240 nan 0.000 0.439 514 F N 2.818 122.665 119.950 -0.171 0.000 2.371 514 F HA 0.474 5.001 4.527 0.000 0.000 0.363 514 F C 0.894 176.384 175.800 -0.518 0.000 1.122 514 F CA -0.921 56.841 58.000 -0.397 0.000 1.129 514 F CB 0.741 39.535 39.000 -0.343 0.000 1.173 514 F HN 0.258 nan 8.300 nan 0.000 0.489 515 R N 4.329 124.548 120.500 -0.468 0.000 2.310 515 R HA 0.506 4.846 4.340 0.000 0.000 0.324 515 R C -1.619 174.354 176.300 -0.545 0.000 0.955 515 R CA -0.529 55.343 56.100 -0.381 0.000 0.830 515 R CB 0.547 30.720 30.300 -0.212 0.000 1.154 515 R HN 0.428 nan 8.270 nan 0.000 0.458 516 F N 5.782 125.484 119.950 -0.413 0.000 2.411 516 F HA 0.425 4.952 4.527 0.000 0.000 0.350 516 F C -0.072 175.583 175.800 -0.242 0.000 1.114 516 F CA -0.495 57.274 58.000 -0.384 0.000 1.135 516 F CB 0.994 39.691 39.000 -0.506 0.000 1.120 516 F HN 0.198 nan 8.300 nan 0.000 0.495 517 L N 2.411 123.557 121.223 -0.128 0.000 2.359 517 L HA 0.483 4.823 4.340 0.000 0.000 0.256 517 L C -0.453 176.331 176.870 -0.143 0.000 1.026 517 L CA -1.306 53.504 54.840 -0.051 0.000 0.828 517 L CB 1.731 43.763 42.059 -0.046 0.000 1.406 517 L HN 0.529 nan 8.230 nan 0.000 0.413 518 N N 0.536 119.239 118.700 0.006 0.000 2.756 518 N HA -0.214 4.526 4.740 0.000 0.000 0.248 518 N C 0.322 175.818 175.510 -0.024 0.000 1.062 518 N CA 0.726 53.780 53.050 0.006 0.000 0.696 518 N CB -1.356 37.118 38.487 -0.022 0.000 0.946 518 N HN 0.581 nan 8.380 nan 0.000 0.548 519 F N 1.131 121.106 119.950 0.041 0.000 2.269 519 F HA -0.114 4.413 4.527 0.000 0.000 0.301 519 F C 2.155 177.973 175.800 0.029 0.000 1.082 519 F CA 1.305 59.327 58.000 0.037 0.000 1.360 519 F CB -0.110 38.902 39.000 0.020 0.000 1.041 519 F HN 0.280 nan 8.300 nan 0.000 0.512 520 N N 0.701 119.518 118.700 0.194 0.000 2.609 520 N HA -0.140 4.600 4.740 0.000 0.000 0.190 520 N C 1.284 176.840 175.510 0.077 0.000 1.157 520 N CA 0.644 53.764 53.050 0.116 0.000 0.918 520 N CB -0.612 37.928 38.487 0.088 0.000 0.978 520 N HN 0.234 nan 8.380 nan 0.000 0.448 521 R N 0.028 120.567 120.500 0.066 0.000 2.236 521 R HA 0.166 4.506 4.340 0.000 0.000 0.208 521 R C 0.343 176.674 176.300 0.052 0.000 1.036 521 R CA 0.009 56.135 56.100 0.044 0.000 1.001 521 R CB -0.161 30.153 30.300 0.023 0.000 0.896 521 R HN 0.314 nan 8.270 nan 0.000 0.464 522 L N 1.849 123.118 121.223 0.076 0.000 2.455 522 L HA -0.021 4.319 4.340 0.000 0.000 0.272 522 L C 1.726 178.635 176.870 0.064 0.000 1.174 522 L CA -0.110 54.779 54.840 0.081 0.000 0.869 522 L CB 1.085 43.218 42.059 0.124 0.000 1.130 522 L HN 0.121 nan 8.230 nan 0.000 0.474 523 S N 1.016 116.747 115.700 0.052 0.000 2.453 523 S HA 0.151 4.621 4.470 0.000 0.000 0.231 523 S C 0.755 175.378 174.600 0.037 0.000 1.005 523 S CA 0.300 58.523 58.200 0.039 0.000 0.949 523 S CB 0.086 63.306 63.200 0.033 0.000 0.774 523 S HN 0.904 nan 8.310 nan 0.000 0.510 524 G N -0.496 108.331 108.800 0.045 0.000 2.428 524 G HA2 0.483 4.443 3.960 0.000 0.000 0.305 524 G HA3 0.483 4.443 3.960 0.000 0.000 0.305 524 G C -0.405 174.523 174.900 0.046 0.000 1.260 524 G CA -0.483 44.639 45.100 0.037 0.000 0.853 524 G HN 0.526 nan 8.290 nan 0.000 0.480 525 G N -0.045 108.774 108.800 0.032 0.000 2.254 525 G HA2 0.472 4.432 3.960 0.000 0.000 0.253 525 G HA3 0.472 4.432 3.960 0.000 0.000 0.253 525 G C -0.097 174.835 174.900 0.054 0.000 1.246 525 G CA 0.967 46.087 45.100 0.033 0.000 0.946 525 G HN 0.728 nan 8.290 nan 0.000 0.474 526 T N 2.598 117.201 114.554 0.083 0.000 2.893 526 T HA 0.334 4.684 4.350 0.000 0.000 0.293 526 T C -0.158 174.627 174.700 0.140 0.000 1.027 526 T CA -0.624 61.542 62.100 0.109 0.000 0.988 526 T CB 2.022 70.972 68.868 0.137 0.000 1.043 526 T HN 0.408 nan 8.240 nan 0.000 0.461 527 L N 3.104 124.403 121.223 0.127 0.000 2.462 527 L HA 0.300 4.640 4.340 0.000 0.000 0.272 527 L C -0.107 176.904 176.870 0.235 0.000 1.166 527 L CA -0.171 54.755 54.840 0.145 0.000 0.880 527 L CB -0.170 41.944 42.059 0.092 0.000 1.142 527 L HN 0.651 nan 8.230 nan 0.000 0.473 528 F N 5.875 125.879 119.950 0.089 0.000 2.659 528 F HA 0.216 4.743 4.527 0.000 0.000 0.360 528 F C 0.356 176.218 175.800 0.103 0.000 1.218 528 F CA -0.399 57.673 58.000 0.120 0.000 1.317 528 F CB -0.585 38.505 39.000 0.150 0.000 1.697 528 F HN 0.444 nan 8.300 nan 0.000 0.637 529 K N 3.145 123.550 120.400 0.008 0.000 2.473 529 K HA 0.231 4.551 4.320 0.000 0.000 0.246 529 K C 0.025 176.590 176.600 -0.058 0.000 1.011 529 K CA -0.425 55.824 56.287 -0.064 0.000 0.984 529 K CB 0.488 32.987 32.500 -0.003 0.000 1.250 529 K HN 0.442 nan 8.250 nan 0.000 0.454 530 T N 0.577 115.061 114.554 -0.117 0.000 2.868 530 T HA 0.147 4.497 4.350 0.000 0.000 0.292 530 T C 0.296 175.015 174.700 0.032 0.000 1.028 530 T CA -0.602 61.497 62.100 -0.001 0.000 1.059 530 T CB 0.761 69.692 68.868 0.105 0.000 0.991 530 T HN 0.389 nan 8.240 nan 0.000 0.531 531 D N 0.790 121.223 120.400 0.056 0.000 2.364 531 D HA 0.154 4.794 4.640 0.000 0.000 0.236 531 D C 0.086 176.416 176.300 0.050 0.000 1.221 531 D CA -0.324 53.700 54.000 0.039 0.000 0.891 531 D CB 0.378 41.200 40.800 0.037 0.000 1.190 531 D HN 0.441 nan 8.370 nan 0.000 0.449 532 V N 2.081 122.005 119.914 0.018 0.000 2.479 532 V HA 0.089 4.209 4.120 0.000 0.000 0.281 532 V C 0.400 176.509 176.094 0.024 0.000 1.031 532 V CA -0.023 62.291 62.300 0.024 0.000 1.038 532 V CB 0.002 31.823 31.823 -0.004 0.000 0.981 532 V HN 0.218 nan 8.190 nan 0.000 0.478 533 L N 4.976 126.233 121.223 0.057 0.000 2.334 533 L HA 0.635 4.975 4.340 0.000 0.000 0.276 533 L C 0.073 176.882 176.870 -0.101 0.000 1.014 533 L CA -0.273 54.545 54.840 -0.036 0.000 0.815 533 L CB 2.062 44.186 42.059 0.109 0.000 1.268 533 L HN 0.535 nan 8.230 nan 0.000 0.428 534 T N 2.115 116.474 114.554 -0.324 0.000 2.848 534 T HA 0.693 5.043 4.350 0.000 0.000 0.285 534 T C -0.840 173.559 174.700 -0.502 0.000 0.995 534 T CA -0.348 61.611 62.100 -0.236 0.000 0.970 534 T CB 1.109 69.914 68.868 -0.106 0.000 0.976 534 T HN 0.137 nan 8.240 nan 0.000 0.441 535 F N 0.583 120.589 119.950 0.094 0.000 2.640 535 F HA 0.769 5.296 4.527 0.000 0.000 0.324 535 F C 0.476 176.284 175.800 0.013 0.000 1.077 535 F CA -0.836 57.206 58.000 0.070 0.000 0.965 535 F CB 2.390 41.450 39.000 0.100 0.000 1.351 535 F HN 0.340 nan 8.300 nan 0.000 0.487 536 T N 0.704 115.392 114.554 0.223 0.000 2.933 536 T HA 0.595 4.945 4.350 0.000 0.000 0.305 536 T C -1.854 172.922 174.700 0.127 0.000 1.092 536 T CA -0.782 61.350 62.100 0.053 0.000 1.008 536 T CB 1.705 70.600 68.868 0.046 0.000 1.102 536 T HN 0.541 nan 8.240 nan 0.000 0.469 537 Y N -0.948 119.398 120.300 0.075 0.000 2.638 537 Y HA 0.757 5.307 4.550 0.000 0.000 0.335 537 Y C -1.034 174.971 175.900 0.175 0.000 1.155 537 Y CA -1.680 56.491 58.100 0.118 0.000 1.046 537 Y CB 0.199 38.581 38.460 -0.130 0.000 1.303 537 Y HN 0.354 nan 8.280 nan 0.000 0.460 538 V N 2.784 123.053 119.914 0.591 0.000 2.521 538 V HA 0.441 4.561 4.120 0.000 0.000 0.286 538 V C 0.984 177.334 176.094 0.426 0.000 1.034 538 V CA 0.427 62.943 62.300 0.360 0.000 1.045 538 V CB 0.337 32.272 31.823 0.186 0.000 0.974 538 V HN 1.046 nan 8.190 nan 0.000 0.480 539 G N 3.116 112.048 108.800 0.220 0.000 2.503 539 G HA2 0.386 4.346 3.960 0.000 0.000 0.257 539 G HA3 0.386 4.346 3.960 0.000 0.000 0.257 539 G C -0.167 174.804 174.900 0.118 0.000 1.214 539 G CA -0.265 44.937 45.100 0.170 0.000 0.839 539 G HN 0.757 nan 8.290 nan 0.000 0.559 540 E N 0.283 120.521 120.200 0.063 0.000 2.404 540 E HA 0.049 4.399 4.350 0.000 0.000 0.261 540 E C 0.343 176.978 176.600 0.059 0.000 1.074 540 E CA -0.282 56.147 56.400 0.048 0.000 0.917 540 E CB 0.375 30.051 29.700 -0.040 0.000 0.965 540 E HN 0.396 nan 8.360 nan 0.000 0.433 541 N N 2.778 121.521 118.700 0.072 0.000 2.524 541 N HA 0.055 4.795 4.740 0.000 0.000 0.283 541 N C -0.114 175.448 175.510 0.087 0.000 1.142 541 N CA -0.411 52.680 53.050 0.069 0.000 0.984 541 N CB 1.046 39.569 38.487 0.060 0.000 1.155 541 N HN 0.495 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.853 119.800 0.089 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.872 55.803 0.116 0.000 1.022 542 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481