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 2w9l_1_S 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 0.000 177.575 177.584 -0.015 0.000 1.274 361 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 361 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 362 P HA 0.806 nan 4.420 nan 0.000 0.280 362 P C -0.926 176.357 177.300 -0.027 0.000 1.272 362 P CA -0.505 62.580 63.100 -0.026 0.000 0.819 362 P CB 1.527 33.211 31.700 -0.026 0.000 1.122 363 I N -0.693 119.850 120.570 -0.044 0.000 2.753 363 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 363 I C -1.815 174.227 176.117 -0.124 0.000 1.425 363 I CA -0.198 61.064 61.300 -0.063 0.000 1.039 363 I CB 2.275 40.260 38.000 -0.026 0.000 1.349 363 I HN 0.311 nan 8.210 nan 0.000 0.430 364 T N 7.748 122.186 114.554 -0.193 0.000 2.812 364 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 364 T C -0.401 174.055 174.700 -0.407 0.000 0.990 364 T CA -0.405 61.525 62.100 -0.283 0.000 0.960 364 T CB 1.502 70.163 68.868 -0.345 0.000 0.948 364 T HN 0.356 nan 8.240 nan 0.000 0.438 365 L N 4.689 125.655 121.223 -0.428 0.000 2.309 365 L HA 0.791 5.131 4.340 -0.000 0.000 0.282 365 L C -0.656 175.838 176.870 -0.628 0.000 1.036 365 L CA -0.823 53.607 54.840 -0.684 0.000 0.806 365 L CB 1.182 42.815 42.059 -0.709 0.000 1.220 365 L HN 0.703 nan 8.230 nan 0.000 0.429 366 W N 1.409 122.025 121.300 -1.140 0.000 2.959 366 W HA 0.330 4.990 4.660 -0.000 0.000 0.358 366 W C 0.218 176.336 176.519 -0.669 0.000 1.228 366 W CA -0.754 56.096 57.345 -0.826 0.000 1.183 366 W CB 0.547 29.717 29.460 -0.482 0.000 1.467 366 W HN 0.481 nan 8.180 nan 0.000 0.578 367 T N -0.541 113.806 114.554 -0.346 0.000 3.088 367 T HA 0.432 4.782 4.350 -0.000 0.000 0.259 367 T C 0.999 175.275 174.700 -0.706 0.000 1.122 367 T CA 1.159 63.085 62.100 -0.290 0.000 1.095 367 T CB -0.666 68.111 68.868 -0.151 0.000 0.930 367 T HN 2.037 nan 8.240 nan 0.000 0.508 368 G N 2.193 110.010 108.800 -1.637 0.000 2.746 368 G HA2 0.016 3.976 3.960 -0.000 0.000 0.685 368 G HA3 0.016 3.976 3.960 -0.000 0.000 0.685 368 G C -3.062 171.264 174.900 -0.956 0.000 1.350 368 G CA -0.637 43.352 45.100 -1.851 0.000 0.837 368 G HN 0.437 nan 8.290 nan 0.000 0.564 369 P HA 0.439 nan 4.420 nan 0.000 0.274 369 P C 0.835 178.065 177.300 -0.116 0.000 1.246 369 P CA 1.329 64.338 63.100 -0.151 0.000 0.795 369 P CB 0.621 32.267 31.700 -0.090 0.000 1.006 370 G N 1.274 110.036 108.800 -0.063 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 -1.979 172.892 174.900 -0.049 0.000 0.965 370 G CA -0.524 44.542 45.100 -0.056 0.000 1.263 370 G HN 0.548 nan 8.290 nan 0.000 0.498 371 P HA 0.362 nan 4.420 nan 0.000 0.272 371 P C 0.560 177.845 177.300 -0.025 0.000 1.223 371 P CA -0.192 62.889 63.100 -0.032 0.000 0.784 371 P CB 0.974 32.674 31.700 -0.001 0.000 0.923 372 S N 1.164 116.851 115.700 -0.022 0.000 2.600 372 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 372 S C 0.855 175.449 174.600 -0.010 0.000 1.325 372 S CA -0.649 57.543 58.200 -0.012 0.000 1.002 372 S CB -0.022 63.178 63.200 0.001 0.000 0.921 372 S HN 0.326 nan 8.310 nan 0.000 0.554 373 I N 3.034 123.591 120.570 -0.022 0.000 2.573 373 I HA 0.005 4.175 4.170 -0.000 0.000 0.295 373 I C 0.642 176.726 176.117 -0.054 0.000 1.141 373 I CA -0.156 61.117 61.300 -0.045 0.000 1.364 373 I CB -0.561 37.394 38.000 -0.075 0.000 1.447 373 I HN 0.614 nan 8.210 nan 0.000 0.571 374 N N 3.807 122.501 118.700 -0.010 0.000 2.159 374 N HA 0.105 4.845 4.740 -0.000 0.000 0.217 374 N C 0.260 175.842 175.510 0.119 0.000 1.223 374 N CA -0.246 52.839 53.050 0.059 0.000 0.896 374 N CB 0.734 39.261 38.487 0.066 0.000 1.064 374 N HN 0.422 nan 8.380 nan 0.000 0.518 375 G N 0.274 109.106 108.800 0.052 0.000 2.384 375 G HA2 0.532 4.492 3.960 -0.000 0.000 0.316 375 G HA3 0.532 4.492 3.960 -0.000 0.000 0.316 375 G C -1.291 173.615 174.900 0.009 0.000 1.160 375 G CA -0.545 44.630 45.100 0.124 0.000 0.936 375 G HN 0.119 nan 8.290 nan 0.000 0.455 376 F N 1.956 121.900 119.950 -0.010 0.000 2.410 376 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 376 F C 0.650 176.405 175.800 -0.075 0.000 1.106 376 F CA -0.383 57.590 58.000 -0.045 0.000 1.163 376 F CB 1.647 40.630 39.000 -0.027 0.000 1.129 376 F HN 0.172 nan 8.300 nan 0.000 0.516 377 I N 4.268 124.813 120.570 -0.041 0.000 2.439 377 I HA 0.227 4.397 4.170 -0.000 0.000 0.283 377 I C -0.551 175.552 176.117 -0.024 0.000 1.023 377 I CA -0.762 60.470 61.300 -0.112 0.000 1.100 377 I CB 1.115 38.830 38.000 -0.475 0.000 1.238 377 I HN 0.668 nan 8.210 nan 0.000 0.445 378 N N 5.274 124.001 118.700 0.045 0.000 2.771 378 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 378 N C -0.749 174.820 175.510 0.098 0.000 1.069 378 N CA 0.628 53.710 53.050 0.053 0.000 0.688 378 N CB -0.681 37.819 38.487 0.022 0.000 0.928 378 N HN 0.831 nan 8.380 nan 0.000 0.551 379 D N -2.244 118.274 120.400 0.196 0.000 3.012 379 D HA -0.142 4.498 4.640 -0.000 0.000 0.222 379 D C -0.431 176.071 176.300 0.337 0.000 1.167 379 D CA 1.760 55.932 54.000 0.286 0.000 0.854 379 D CB -1.496 39.380 40.800 0.128 0.000 1.107 379 D HN 0.515 nan 8.370 nan 0.000 0.421 380 T N 0.185 114.840 114.554 0.168 0.000 2.991 380 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 380 T C -2.782 171.586 174.700 -0.553 0.000 1.015 380 T CA -1.228 60.789 62.100 -0.139 0.000 1.007 380 T CB 2.893 71.719 68.868 -0.069 0.000 1.034 380 T HN -0.294 nan 8.240 nan 0.000 0.446 381 P HA 0.145 nan 4.420 nan 0.000 0.265 381 P C 0.678 177.746 177.300 -0.387 0.000 1.222 381 P CA -0.078 62.509 63.100 -0.855 0.000 0.767 381 P CB 0.410 31.717 31.700 -0.654 0.000 0.801 382 V N 1.544 121.273 119.914 -0.310 0.000 3.426 382 V HA 0.293 4.413 4.120 -0.000 0.000 0.271 382 V C 0.441 176.471 176.094 -0.106 0.000 1.530 382 V CA 0.324 62.521 62.300 -0.171 0.000 1.021 382 V CB 0.101 31.823 31.823 -0.169 0.000 0.824 382 V HN 0.169 nan 8.190 nan 0.000 0.432 383 I N 1.767 122.274 120.570 -0.105 0.000 2.441 383 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 383 I C -0.032 176.121 176.117 0.059 0.000 0.994 383 I CA -0.490 60.834 61.300 0.041 0.000 1.144 383 I CB 1.739 39.814 38.000 0.125 0.000 1.314 383 I HN 0.173 nan 8.210 nan 0.000 0.445 384 R N 4.658 125.204 120.500 0.078 0.000 2.230 384 R HA 0.431 4.771 4.340 -0.000 0.000 0.337 384 R C -1.209 175.105 176.300 0.023 0.000 1.063 384 R CA -0.284 55.837 56.100 0.035 0.000 0.935 384 R CB 0.399 30.708 30.300 0.015 0.000 1.121 384 R HN 0.661 nan 8.270 nan 0.000 0.486 385 C N 5.428 124.727 119.300 -0.003 0.000 2.255 385 C HA 0.292 4.752 4.460 -0.000 0.000 0.326 385 C C -0.100 174.767 174.990 -0.206 0.000 1.258 385 C CA -1.023 57.885 59.018 -0.185 0.000 1.676 385 C CB -0.636 27.081 27.740 -0.039 0.000 2.314 385 C HN 0.691 nan 8.230 nan 0.000 0.509 386 F N 5.057 124.741 119.950 -0.442 0.000 2.404 386 F HA 0.721 5.248 4.527 -0.000 0.000 0.358 386 F C -0.271 175.360 175.800 -0.282 0.000 1.120 386 F CA -0.506 57.322 58.000 -0.287 0.000 1.144 386 F CB 0.143 39.002 39.000 -0.235 0.000 1.133 386 F HN 0.483 nan 8.300 nan 0.000 0.495 387 I N 6.816 127.003 120.570 -0.638 0.000 2.533 387 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 387 I C -1.351 174.639 176.117 -0.211 0.000 1.056 387 I CA -0.814 60.336 61.300 -0.250 0.000 1.057 387 I CB 1.961 40.002 38.000 0.068 0.000 1.240 387 I HN 0.630 nan 8.210 nan 0.000 0.423 388 C N 7.879 127.161 119.300 -0.030 0.000 2.446 388 C HA 0.573 5.033 4.460 -0.000 0.000 0.329 388 C C -0.938 174.122 174.990 0.117 0.000 1.166 388 C CA -0.443 58.599 59.018 0.039 0.000 1.341 388 C CB 0.422 28.208 27.740 0.078 0.000 1.970 388 C HN 0.736 nan 8.230 nan 0.000 0.452 389 L N 6.322 127.594 121.223 0.083 0.000 2.301 389 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 389 L C 0.194 177.025 176.870 -0.065 0.000 1.022 389 L CA 0.197 55.071 54.840 0.056 0.000 0.854 389 L CB 1.465 43.605 42.059 0.135 0.000 1.226 389 L HN 0.674 nan 8.230 nan 0.000 0.429 390 T N 2.381 116.890 114.554 -0.075 0.000 2.756 390 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 390 T C -0.104 174.532 174.700 -0.108 0.000 0.985 390 T CA -0.482 61.557 62.100 -0.102 0.000 0.955 390 T CB 1.301 70.119 68.868 -0.083 0.000 0.930 390 T HN 0.316 nan 8.240 nan 0.000 0.451 391 R N 3.391 123.830 120.500 -0.102 0.000 2.255 391 R HA 0.382 4.722 4.340 -0.000 0.000 0.326 391 R C -0.307 175.957 176.300 -0.059 0.000 0.986 391 R CA -0.244 55.804 56.100 -0.087 0.000 0.847 391 R CB 0.190 30.447 30.300 -0.072 0.000 1.111 391 R HN 0.546 nan 8.270 nan 0.000 0.452 392 D N 1.110 121.479 120.400 -0.051 0.000 2.463 392 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 392 D C 0.970 177.256 176.300 -0.024 0.000 1.240 392 D CA 0.592 54.572 54.000 -0.033 0.000 1.151 392 D CB 0.462 41.245 40.800 -0.027 0.000 1.180 392 D HN 0.549 nan 8.370 nan 0.000 0.532 393 S N 0.099 115.788 115.700 -0.017 0.000 2.356 393 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 393 S C 1.426 176.024 174.600 -0.004 0.000 1.032 393 S CA 1.895 60.090 58.200 -0.010 0.000 1.005 393 S CB -0.062 63.134 63.200 -0.007 0.000 0.867 393 S HN 0.394 nan 8.310 nan 0.000 0.449 394 N N -0.750 117.947 118.700 -0.005 0.000 2.297 394 N HA 0.310 5.050 4.740 -0.000 0.000 0.247 394 N C -0.317 175.195 175.510 0.004 0.000 1.138 394 N CA -0.083 52.970 53.050 0.006 0.000 0.813 394 N CB 0.245 38.739 38.487 0.012 0.000 1.496 394 N HN 0.318 nan 8.380 nan 0.000 0.480 395 L N 1.274 122.487 121.223 -0.017 0.000 2.360 395 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 395 L C -0.408 176.387 176.870 -0.125 0.000 1.057 395 L CA -1.140 53.672 54.840 -0.045 0.000 0.803 395 L CB 1.969 44.008 42.059 -0.033 0.000 1.207 395 L HN -0.220 nan 8.230 nan 0.000 0.445 396 V N 0.512 120.259 119.914 -0.278 0.000 2.435 396 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 396 V C 0.027 175.880 176.094 -0.401 0.000 1.030 396 V CA -0.467 61.589 62.300 -0.407 0.000 0.881 396 V CB 1.673 33.076 31.823 -0.700 0.000 0.983 396 V HN 0.765 nan 8.190 nan 0.000 0.445 397 T N 4.369 118.797 114.554 -0.211 0.000 2.767 397 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 397 T C -0.174 174.507 174.700 -0.032 0.000 0.973 397 T CA -0.344 61.694 62.100 -0.103 0.000 0.996 397 T CB 1.348 70.194 68.868 -0.036 0.000 0.927 397 T HN 0.357 nan 8.240 nan 0.000 0.456 398 V N 5.046 125.005 119.914 0.074 0.000 2.385 398 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 398 V C 0.482 176.740 176.094 0.274 0.000 1.043 398 V CA -0.805 61.646 62.300 0.252 0.000 0.906 398 V CB 0.658 32.750 31.823 0.448 0.000 0.995 398 V HN 0.831 nan 8.190 nan 0.000 0.467 399 N N 3.908 122.756 118.700 0.248 0.000 2.442 399 N HA 0.701 5.441 4.740 -0.000 0.000 0.274 399 N C -0.911 174.781 175.510 0.303 0.000 1.002 399 N CA -0.094 53.098 53.050 0.237 0.000 0.910 399 N CB 2.047 40.653 38.487 0.199 0.000 1.244 399 N HN 0.791 nan 8.380 nan 0.000 0.492 400 A N 2.019 125.017 122.820 0.297 0.000 2.572 400 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 400 A C -1.068 176.567 177.584 0.085 0.000 1.072 400 A CA -0.566 51.577 52.037 0.177 0.000 0.691 400 A CB 1.423 20.513 19.000 0.150 0.000 1.291 400 A HN 0.683 nan 8.150 nan 0.000 0.404 401 S N -0.189 115.378 115.700 -0.222 0.000 2.570 401 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 401 S C -1.252 172.999 174.600 -0.581 0.000 1.149 401 S CA -0.632 57.461 58.200 -0.178 0.000 0.837 401 S CB 1.050 64.206 63.200 -0.073 0.000 1.124 401 S HN 0.803 nan 8.310 nan 0.000 0.465 402 F N 0.127 120.041 119.950 -0.061 0.000 2.578 402 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 402 F C -0.728 174.918 175.800 -0.258 0.000 1.094 402 F CA -0.928 56.988 58.000 -0.139 0.000 0.923 402 F CB 2.529 41.421 39.000 -0.180 0.000 1.230 402 F HN 0.506 nan 8.300 nan 0.000 0.450 403 V N 1.935 121.846 119.914 -0.006 0.000 2.525 403 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 403 V C 0.156 176.311 176.094 0.101 0.000 1.034 403 V CA -0.899 61.383 62.300 -0.029 0.000 0.863 403 V CB 1.666 33.479 31.823 -0.018 0.000 0.999 403 V HN 0.939 nan 8.190 nan 0.000 0.423 404 G N 3.329 112.277 108.800 0.246 0.000 2.467 404 G HA2 0.592 4.552 3.960 -0.000 0.000 0.257 404 G HA3 0.592 4.552 3.960 -0.000 0.000 0.257 404 G C -0.571 174.450 174.900 0.202 0.000 1.227 404 G CA -0.093 45.243 45.100 0.394 0.000 0.835 404 G HN 0.572 nan 8.290 nan 0.000 0.556 405 E N -0.289 120.000 120.200 0.149 0.000 2.392 405 E HA 0.584 4.934 4.350 -0.000 0.000 0.269 405 E C 0.784 177.424 176.600 0.067 0.000 0.924 405 E CA 0.208 56.655 56.400 0.078 0.000 0.784 405 E CB 1.922 31.641 29.700 0.031 0.000 1.292 405 E HN 0.977 nan 8.360 nan 0.000 0.447 406 G N 1.246 110.063 108.800 0.027 0.000 2.596 406 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.304 406 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.304 406 G C 0.936 175.824 174.900 -0.020 0.000 1.189 406 G CA 0.646 45.746 45.100 0.001 0.000 0.986 406 G HN 0.701 nan 8.290 nan 0.000 0.548 407 G N -1.377 107.392 108.800 -0.053 0.000 2.471 407 G HA2 0.114 4.074 3.960 -0.000 0.000 0.219 407 G HA3 0.114 4.074 3.960 -0.000 0.000 0.219 407 G C 1.308 176.021 174.900 -0.312 0.000 1.125 407 G CA 1.586 46.581 45.100 -0.175 0.000 0.775 407 G HN 0.608 nan 8.290 nan 0.000 0.548 408 Y N -0.471 119.758 120.300 -0.119 0.000 2.493 408 Y HA 0.297 4.847 4.550 -0.000 0.000 0.275 408 Y C 2.427 178.326 175.900 -0.001 0.000 1.183 408 Y CA -0.363 57.655 58.100 -0.137 0.000 1.258 408 Y CB 0.211 38.548 38.460 -0.204 0.000 1.108 408 Y HN 0.089 nan 8.280 nan 0.000 0.521 409 R N 0.545 121.104 120.500 0.098 0.000 2.066 409 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 409 R C -0.005 176.375 176.300 0.134 0.000 1.131 409 R CA 1.150 57.323 56.100 0.122 0.000 0.955 409 R CB 0.016 30.352 30.300 0.060 0.000 0.851 409 R HN 0.173 nan 8.270 nan 0.000 0.432 410 I N 2.035 122.637 120.570 0.053 0.000 2.404 410 I HA 0.223 4.392 4.170 -0.000 0.000 0.293 410 I C -0.415 175.692 176.117 -0.017 0.000 0.992 410 I CA -1.158 60.174 61.300 0.053 0.000 1.149 410 I CB 1.964 39.974 38.000 0.016 0.000 1.315 410 I HN -0.085 nan 8.210 nan 0.000 0.446 411 V N 2.825 122.763 119.914 0.041 0.000 2.667 411 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 411 V C 0.045 176.155 176.094 0.027 0.000 1.048 411 V CA -0.315 61.957 62.300 -0.046 0.000 0.928 411 V CB 1.646 33.453 31.823 -0.028 0.000 1.004 411 V HN 0.843 nan 8.190 nan 0.000 0.444 412 S N 2.853 118.530 115.700 -0.039 0.000 2.704 412 S HA 0.704 5.174 4.470 -0.000 0.000 0.305 412 S C -1.997 172.639 174.600 0.061 0.000 1.107 412 S CA -1.507 56.700 58.200 0.012 0.000 0.993 412 S CB 1.658 64.839 63.200 -0.032 0.000 1.110 412 S HN 0.596 nan 8.310 nan 0.000 0.534 413 P HA -0.023 nan 4.420 nan 0.000 0.221 413 P C 1.122 178.476 177.300 0.091 0.000 1.145 413 P CA 1.315 64.488 63.100 0.121 0.000 0.795 413 P CB -0.417 31.334 31.700 0.084 0.000 0.775 414 T N -4.858 109.709 114.554 0.022 0.000 3.129 414 T HA 0.041 4.391 4.350 -0.000 0.000 0.251 414 T C 0.841 175.501 174.700 -0.066 0.000 1.117 414 T CA -0.208 61.887 62.100 -0.007 0.000 1.034 414 T CB -0.656 68.198 68.868 -0.025 0.000 0.968 414 T HN -0.014 nan 8.240 nan 0.000 0.526 415 Q N 3.696 123.406 119.800 -0.149 0.000 2.263 415 Q HA 0.159 4.499 4.340 -0.000 0.000 0.289 415 Q C 0.089 175.918 176.000 -0.284 0.000 1.061 415 Q CA -0.196 55.385 55.803 -0.371 0.000 0.927 415 Q CB 0.277 28.498 28.738 -0.862 0.000 1.154 415 Q HN 0.545 nan 8.270 nan 0.000 0.378 416 S N 4.166 119.767 115.700 -0.165 0.000 2.584 416 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 416 S C -0.113 174.547 174.600 0.101 0.000 1.311 416 S CA -1.014 57.183 58.200 -0.005 0.000 1.034 416 S CB 1.006 64.218 63.200 0.020 0.000 0.939 416 S HN 0.744 nan 8.310 nan 0.000 0.513 417 Q N 1.571 121.504 119.800 0.222 0.000 2.474 417 Q HA 0.359 4.699 4.340 -0.000 0.000 0.256 417 Q C -0.527 175.697 176.000 0.374 0.000 1.048 417 Q CA -0.182 55.823 55.803 0.336 0.000 0.922 417 Q CB -0.156 28.718 28.738 0.226 0.000 1.288 417 Q HN 0.888 nan 8.270 nan 0.000 0.484 418 F N -2.568 117.512 119.950 0.217 0.000 2.693 418 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 418 F C -1.327 174.592 175.800 0.198 0.000 1.129 418 F CA -1.054 57.037 58.000 0.152 0.000 0.948 418 F CB 1.303 40.350 39.000 0.080 0.000 1.315 418 F HN 0.379 nan 8.300 nan 0.000 0.447 419 S N 1.943 117.804 115.700 0.270 0.000 2.454 419 S HA 0.696 5.166 4.470 -0.000 0.000 0.306 419 S C -0.863 173.914 174.600 0.295 0.000 1.100 419 S CA -0.741 57.560 58.200 0.168 0.000 1.087 419 S CB 1.343 64.590 63.200 0.079 0.000 1.019 419 S HN 0.589 nan 8.310 nan 0.000 0.480 420 L N 4.408 125.819 121.223 0.313 0.000 2.277 420 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 420 L C -0.604 176.414 176.870 0.248 0.000 1.028 420 L CA -0.293 54.744 54.840 0.329 0.000 0.835 420 L CB 0.432 42.758 42.059 0.444 0.000 1.215 420 L HN 0.466 nan 8.230 nan 0.000 0.425 421 I N 3.876 124.530 120.570 0.141 0.000 2.331 421 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 421 I C 0.036 176.164 176.117 0.017 0.000 0.998 421 I CA -0.333 61.005 61.300 0.063 0.000 1.267 421 I CB 1.615 39.623 38.000 0.014 0.000 1.386 421 I HN 0.558 nan 8.210 nan 0.000 0.476 422 M N 6.134 125.734 119.600 0.000 0.000 2.113 422 M HA 0.333 4.813 4.480 -0.000 0.000 0.352 422 M C -0.424 175.733 176.300 -0.239 0.000 1.170 422 M CA -0.221 54.966 55.300 -0.188 0.000 1.053 422 M CB 0.942 33.455 32.600 -0.144 0.000 1.601 422 M HN 0.457 nan 8.290 nan 0.000 0.459 423 E N 3.006 122.980 120.200 -0.377 0.000 2.151 423 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 423 E C -1.499 174.864 176.600 -0.396 0.000 0.936 423 E CA -0.321 55.939 56.400 -0.234 0.000 0.777 423 E CB 1.627 31.242 29.700 -0.141 0.000 1.108 423 E HN 0.405 nan 8.360 nan 0.000 0.401 424 F N 1.915 121.903 119.950 0.064 0.000 2.508 424 F HA 0.188 4.715 4.527 -0.000 0.000 0.325 424 F C 0.703 176.602 175.800 0.165 0.000 1.090 424 F CA -1.102 56.983 58.000 0.141 0.000 0.945 424 F CB 1.191 40.318 39.000 0.210 0.000 1.156 424 F HN 0.409 nan 8.300 nan 0.000 0.463 425 D N 0.973 121.586 120.400 0.355 0.000 2.414 425 D HA 0.005 4.645 4.640 -0.000 0.000 0.259 425 D C 1.008 177.454 176.300 0.243 0.000 1.269 425 D CA -0.402 53.733 54.000 0.224 0.000 1.028 425 D CB 0.338 41.255 40.800 0.195 0.000 1.093 425 D HN 0.649 nan 8.370 nan 0.000 0.545 426 Q N -0.492 119.283 119.800 -0.042 0.000 2.437 426 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 426 Q C 0.437 176.360 176.000 -0.128 0.000 0.972 426 Q CA 1.065 56.774 55.803 -0.157 0.000 0.903 426 Q CB -0.436 28.029 28.738 -0.455 0.000 0.967 426 Q HN 0.505 nan 8.270 nan 0.000 0.486 427 F N 0.190 120.314 119.950 0.290 0.000 2.647 427 F HA 0.459 4.986 4.527 -0.000 0.000 0.300 427 F C 1.406 177.378 175.800 0.287 0.000 1.106 427 F CA -0.028 58.118 58.000 0.243 0.000 1.313 427 F CB 0.629 39.734 39.000 0.175 0.000 1.007 427 F HN 0.203 nan 8.300 nan 0.000 0.536 428 G N 0.421 109.484 108.800 0.437 0.000 2.148 428 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 428 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 428 G C 0.153 175.469 174.900 0.694 0.000 0.981 428 G CA -0.330 45.008 45.100 0.396 0.000 0.670 428 G HN 0.409 nan 8.290 nan 0.000 0.528 429 Q N -0.365 119.848 119.800 0.688 0.000 2.279 429 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 429 Q C 0.357 176.683 176.000 0.544 0.000 0.937 429 Q CA -0.837 55.389 55.803 0.704 0.000 0.933 429 Q CB 2.025 31.065 28.738 0.503 0.000 1.189 429 Q HN 0.384 nan 8.270 nan 0.000 0.417 430 L N 3.192 124.679 121.223 0.441 0.000 2.499 430 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 430 L C -0.459 176.360 176.870 -0.085 0.000 1.195 430 L CA 0.892 55.631 54.840 -0.169 0.000 0.882 430 L CB 0.282 42.059 42.059 -0.470 0.000 1.133 430 L HN 0.616 nan 8.230 nan 0.000 0.483 431 M N 3.069 122.555 119.600 -0.190 0.000 2.267 431 M HA 0.231 4.711 4.480 -0.000 0.000 0.303 431 M C 1.395 177.617 176.300 -0.130 0.000 1.164 431 M CA -0.080 55.165 55.300 -0.092 0.000 1.060 431 M CB 1.351 33.907 32.600 -0.073 0.000 1.455 431 M HN 0.755 nan 8.290 nan 0.000 0.483 432 S N -1.821 113.829 115.700 -0.084 0.000 2.562 432 S HA -0.049 4.420 4.470 -0.000 0.000 0.221 432 S C 1.346 175.861 174.600 -0.141 0.000 0.975 432 S CA 0.757 58.897 58.200 -0.100 0.000 0.918 432 S CB -0.851 62.311 63.200 -0.063 0.000 0.772 432 S HN 0.880 nan 8.310 nan 0.000 0.531 433 T N -1.393 113.082 114.554 -0.132 0.000 3.057 433 T HA 0.358 4.708 4.350 -0.000 0.000 0.254 433 T C 1.129 175.743 174.700 -0.143 0.000 1.094 433 T CA 0.217 62.240 62.100 -0.129 0.000 1.088 433 T CB -0.317 68.498 68.868 -0.089 0.000 0.934 433 T HN 0.399 nan 8.240 nan 0.000 0.497 434 G N 1.213 109.918 108.800 -0.158 0.000 2.621 434 G HA2 0.292 4.252 3.960 -0.000 0.000 0.271 434 G HA3 0.292 4.252 3.960 -0.000 0.000 0.271 434 G C 0.416 175.247 174.900 -0.115 0.000 1.236 434 G CA -0.597 44.426 45.100 -0.128 0.000 0.958 434 G HN 0.271 nan 8.290 nan 0.000 0.512 435 N N -1.144 117.543 118.700 -0.021 0.000 2.244 435 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 435 N C 0.430 176.024 175.510 0.139 0.000 1.016 435 N CA 0.792 53.892 53.050 0.083 0.000 0.866 435 N CB 0.001 38.587 38.487 0.166 0.000 0.980 435 N HN 0.370 nan 8.380 nan 0.000 0.430 436 I N 0.871 121.469 120.570 0.046 0.000 2.362 436 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 436 I C -0.751 175.268 176.117 -0.164 0.000 0.994 436 I CA -0.852 60.449 61.300 0.001 0.000 1.158 436 I CB 1.413 39.412 38.000 -0.002 0.000 1.315 436 I HN 0.176 nan 8.210 nan 0.000 0.451 437 N N 1.757 120.367 118.700 -0.150 0.000 3.039 437 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 437 N C 0.309 175.736 175.510 -0.137 0.000 1.497 437 N CA -0.648 52.276 53.050 -0.209 0.000 0.861 437 N CB 0.861 39.230 38.487 -0.196 0.000 1.479 437 N HN 0.325 nan 8.380 nan 0.000 0.547 438 S N -2.060 113.575 115.700 -0.109 0.000 2.500 438 S HA -0.185 4.285 4.470 -0.000 0.000 0.239 438 S C 1.441 176.068 174.600 0.044 0.000 0.989 438 S CA 1.284 59.486 58.200 0.002 0.000 0.951 438 S CB -1.401 61.821 63.200 0.037 0.000 0.759 438 S HN 0.843 nan 8.310 nan 0.000 0.523 439 T N -0.175 114.387 114.554 0.014 0.000 3.072 439 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 439 T C 0.923 175.672 174.700 0.082 0.000 1.127 439 T CA 0.846 62.973 62.100 0.044 0.000 1.107 439 T CB -0.836 68.049 68.868 0.028 0.000 0.910 439 T HN 0.655 nan 8.240 nan 0.000 0.513 440 T N -0.690 113.919 114.554 0.091 0.000 2.940 440 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 440 T C -0.255 174.526 174.700 0.134 0.000 1.045 440 T CA -0.711 61.451 62.100 0.104 0.000 1.018 440 T CB 1.334 70.264 68.868 0.103 0.000 1.151 440 T HN 0.033 nan 8.240 nan 0.000 0.529 441 T N 3.236 117.856 114.554 0.110 0.000 2.792 441 T HA 0.210 4.560 4.350 -0.000 0.000 0.286 441 T C -0.814 174.010 174.700 0.205 0.000 0.970 441 T CA -0.013 62.155 62.100 0.113 0.000 1.187 441 T CB -0.631 68.253 68.868 0.027 0.000 0.915 441 T HN 0.558 nan 8.240 nan 0.000 0.529 442 W N 2.394 123.692 121.300 -0.003 0.000 3.573 442 W HA 0.507 5.167 4.660 -0.000 0.000 0.306 442 W C -0.365 176.175 176.519 0.035 0.000 1.227 442 W CA -0.577 56.765 57.345 -0.006 0.000 1.212 442 W CB 1.767 31.232 29.460 0.009 0.000 1.331 442 W HN 0.951 nan 8.180 nan 0.000 0.524 443 G N 2.455 110.797 108.800 -0.763 0.000 2.336 443 G HA2 0.127 4.087 3.960 -0.000 0.000 0.286 443 G HA3 0.127 4.087 3.960 -0.000 0.000 0.286 443 G C -1.764 172.798 174.900 -0.563 0.000 1.269 443 G CA -0.941 43.815 45.100 -0.575 0.000 0.873 443 G HN 0.491 nan 8.290 nan 0.000 0.494 444 E N 0.266 120.320 120.200 -0.244 0.000 2.283 444 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 444 E C -0.246 176.289 176.600 -0.109 0.000 1.027 444 E CA -0.547 55.726 56.400 -0.211 0.000 0.843 444 E CB 0.887 30.629 29.700 0.069 0.000 1.062 444 E HN 0.438 nan 8.360 nan 0.000 0.401 445 K N 5.740 125.931 120.400 -0.348 0.000 2.253 445 K HA 0.304 4.624 4.320 -0.000 0.000 0.277 445 K C -2.403 174.055 176.600 -0.236 0.000 1.053 445 K CA -2.127 53.890 56.287 -0.450 0.000 0.892 445 K CB 0.880 32.603 32.500 -1.294 0.000 1.102 445 K HN 0.313 nan 8.250 nan 0.000 0.469 446 P HA -0.031 nan 4.420 nan 0.000 0.271 446 P C -1.037 176.254 177.300 -0.015 0.000 1.216 446 P CA -0.350 62.747 63.100 -0.005 0.000 0.776 446 P CB 0.361 32.086 31.700 0.041 0.000 0.881 447 W N 3.020 124.254 121.300 -0.111 0.000 2.347 447 W HA 0.321 4.981 4.660 -0.000 0.000 0.333 447 W C 1.224 177.703 176.519 -0.066 0.000 1.383 447 W CA 2.283 59.569 57.345 -0.099 0.000 1.283 447 W CB -0.098 29.316 29.460 -0.077 0.000 1.253 447 W HN 0.802 nan 8.180 nan 0.000 0.563 448 G N 3.240 111.714 108.800 -0.544 0.000 2.238 448 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 448 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 448 G C -0.411 174.356 174.900 -0.221 0.000 0.996 448 G CA 0.119 44.972 45.100 -0.412 0.000 0.632 448 G HN 1.048 nan 8.290 nan 0.000 0.503 449 N N -1.226 117.381 118.700 -0.156 0.000 3.039 449 N HA 0.510 5.250 4.740 -0.000 0.000 0.257 449 N C -0.372 175.134 175.510 -0.007 0.000 1.497 449 N CA -0.802 52.209 53.050 -0.064 0.000 0.861 449 N CB 0.139 38.624 38.487 -0.003 0.000 1.479 449 N HN -0.138 nan 8.380 nan 0.000 0.547 450 N N -0.789 117.975 118.700 0.107 0.000 2.273 450 N HA 0.105 4.845 4.740 -0.000 0.000 0.231 450 N C -0.409 175.328 175.510 0.379 0.000 1.134 450 N CA 0.033 53.282 53.050 0.332 0.000 0.856 450 N CB -0.035 38.617 38.487 0.276 0.000 1.068 450 N HN 0.813 nan 8.380 nan 0.000 0.510 451 T N -2.006 112.695 114.554 0.244 0.000 2.766 451 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 451 T C 0.409 175.304 174.700 0.324 0.000 1.024 451 T CA -0.401 61.820 62.100 0.202 0.000 1.018 451 T CB 1.326 70.268 68.868 0.124 0.000 1.002 451 T HN -0.192 nan 8.240 nan 0.000 0.532 452 V N 2.524 122.557 119.914 0.197 0.000 2.376 452 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 452 V C -0.456 175.718 176.094 0.133 0.000 1.015 452 V CA -0.873 61.543 62.300 0.193 0.000 0.834 452 V CB 1.365 33.202 31.823 0.023 0.000 1.001 452 V HN 0.827 nan 8.190 nan 0.000 0.428 453 Q N 6.900 126.788 119.800 0.145 0.000 2.360 453 Q HA 0.325 4.665 4.340 -0.000 0.000 0.254 453 Q C -1.835 174.315 176.000 0.250 0.000 0.975 453 Q CA -2.023 53.879 55.803 0.165 0.000 0.912 453 Q CB 2.028 30.863 28.738 0.162 0.000 1.212 453 Q HN 0.451 nan 8.270 nan 0.000 0.452 454 P HA -0.022 nan 4.420 nan 0.000 0.235 454 P C 0.316 177.809 177.300 0.322 0.000 1.177 454 P CA 0.195 63.483 63.100 0.314 0.000 0.785 454 P CB 0.613 32.437 31.700 0.205 0.000 0.885 455 R N 1.989 122.595 120.500 0.177 0.000 2.399 455 R HA 0.182 4.522 4.340 -0.000 0.000 0.324 455 R C -2.154 173.993 176.300 -0.255 0.000 1.030 455 R CA -1.487 54.613 56.100 0.001 0.000 0.984 455 R CB -0.208 30.090 30.300 -0.004 0.000 0.961 455 R HN 0.055 nan 8.270 nan 0.000 0.433 456 P HA 0.044 nan 4.420 nan 0.000 0.269 456 P C -0.907 175.781 177.300 -1.021 0.000 1.215 456 P CA -0.149 62.107 63.100 -1.407 0.000 0.780 456 P CB 1.133 32.371 31.700 -0.770 0.000 0.898 457 S N -0.651 114.224 115.700 -1.376 0.000 2.595 457 S HA 0.340 4.810 4.470 -0.000 0.000 0.281 457 S C 0.957 175.300 174.600 -0.429 0.000 1.117 457 S CA -0.488 57.312 58.200 -0.668 0.000 0.873 457 S CB 0.396 63.296 63.200 -0.501 0.000 1.108 457 S HN 0.653 nan 8.310 nan 0.000 0.477 458 H N 0.838 119.818 119.070 -0.149 0.000 2.457 458 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 458 H C 1.780 177.159 175.328 0.086 0.000 1.092 458 H CA 2.155 58.194 56.048 -0.016 0.000 1.309 458 H CB -0.988 28.764 29.762 -0.015 0.000 1.382 458 H HN 0.580 nan 8.280 nan 0.000 0.535 459 T N -3.166 111.178 114.554 -0.350 0.000 2.929 459 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 459 T C 1.353 176.164 174.700 0.185 0.000 1.085 459 T CA 0.790 62.851 62.100 -0.065 0.000 1.125 459 T CB -0.465 68.334 68.868 -0.115 0.000 0.874 459 T HN 0.419 nan 8.240 nan 0.000 0.494 460 W N 2.195 123.468 121.300 -0.045 0.000 2.350 460 W HA 0.155 4.814 4.660 -0.000 0.000 0.289 460 W C 2.425 178.943 176.519 -0.002 0.000 1.215 460 W CA -0.019 57.330 57.345 0.005 0.000 1.236 460 W CB -0.672 28.835 29.460 0.077 0.000 1.130 460 W HN 0.297 nan 8.180 nan 0.000 0.541 461 K N 0.366 120.918 120.400 0.252 0.000 2.160 461 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 461 K C 1.877 178.471 176.600 -0.009 0.000 1.047 461 K CA 1.233 57.584 56.287 0.106 0.000 0.930 461 K CB -0.483 32.123 32.500 0.177 0.000 0.720 461 K HN 0.144 nan 8.250 nan 0.000 0.450 462 L N 0.113 121.360 121.223 0.041 0.000 2.353 462 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 462 L C 2.092 178.942 176.870 -0.033 0.000 1.133 462 L CA 0.527 55.373 54.840 0.010 0.000 0.798 462 L CB -0.253 41.822 42.059 0.027 0.000 0.922 462 L HN 0.333 nan 8.230 nan 0.000 0.445 463 C N -0.781 118.480 119.300 -0.065 0.000 2.562 463 C HA 0.118 4.578 4.460 -0.000 0.000 0.266 463 C C 1.386 176.314 174.990 -0.103 0.000 1.382 463 C CA -0.492 58.471 59.018 -0.092 0.000 1.742 463 C CB -0.708 26.961 27.740 -0.120 0.000 1.812 463 C HN 0.288 nan 8.230 nan 0.000 0.559 464 M N 2.482 121.931 119.600 -0.250 0.000 2.255 464 M HA 0.262 4.742 4.480 -0.000 0.000 0.336 464 M C -2.407 173.791 176.300 -0.171 0.000 1.135 464 M CA -2.641 52.365 55.300 -0.489 0.000 1.145 464 M CB -0.299 31.553 32.600 -1.247 0.000 1.473 464 M HN -0.136 nan 8.290 nan 0.000 0.462 465 P HA -0.006 nan 4.420 nan 0.000 0.276 465 P C -0.256 177.183 177.300 0.231 0.000 1.264 465 P CA -0.165 62.874 63.100 -0.103 0.000 0.769 465 P CB -0.088 31.210 31.700 -0.670 0.000 0.840 466 N N 4.254 123.158 118.700 0.339 0.000 2.160 466 N HA -0.162 4.578 4.740 -0.000 0.000 0.283 466 N C 1.501 177.182 175.510 0.286 0.000 1.363 466 N CA 0.334 53.551 53.050 0.278 0.000 0.848 466 N CB 0.465 39.067 38.487 0.192 0.000 1.127 466 N HN 0.452 nan 8.380 nan 0.000 0.493 467 R N 2.981 123.644 120.500 0.272 0.000 2.235 467 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 467 R C 1.374 177.721 176.300 0.078 0.000 1.059 467 R CA 1.059 57.266 56.100 0.179 0.000 0.997 467 R CB -0.003 30.351 30.300 0.090 0.000 0.884 467 R HN 0.620 nan 8.270 nan 0.000 0.462 468 E N 0.803 121.035 120.200 0.053 0.000 2.086 468 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 468 E C 1.876 178.441 176.600 -0.058 0.000 0.975 468 E CA 0.778 57.178 56.400 0.000 0.000 0.813 468 E CB 0.265 29.966 29.700 0.001 0.000 0.768 468 E HN 0.196 nan 8.360 nan 0.000 0.457 469 V N 0.441 120.283 119.914 -0.120 0.000 2.295 469 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 469 V C 0.895 176.723 176.094 -0.443 0.000 1.049 469 V CA 1.568 63.662 62.300 -0.343 0.000 1.024 469 V CB -0.441 31.048 31.823 -0.557 0.000 0.648 469 V HN 0.319 nan 8.190 nan 0.000 0.447 470 Y N 0.327 120.631 120.300 0.007 0.000 2.883 470 Y HA 0.250 4.800 4.550 -0.000 0.000 0.385 470 Y C 1.870 177.756 175.900 -0.024 0.000 1.067 470 Y CA -0.039 58.051 58.100 -0.018 0.000 1.682 470 Y CB -0.246 38.188 38.460 -0.043 0.000 1.606 470 Y HN 0.231 nan 8.280 nan 0.000 0.508 471 S N -1.676 114.050 115.700 0.043 0.000 2.481 471 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 471 S C 0.960 175.570 174.600 0.015 0.000 0.996 471 S CA 0.663 58.875 58.200 0.019 0.000 0.942 471 S CB -0.314 62.881 63.200 -0.007 0.000 0.768 471 S HN 0.459 nan 8.310 nan 0.000 0.520 472 T N -0.592 113.979 114.554 0.029 0.000 2.916 472 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 472 T C -3.500 171.227 174.700 0.045 0.000 1.055 472 T CA -2.289 59.823 62.100 0.021 0.000 1.009 472 T CB 1.499 70.372 68.868 0.007 0.000 1.118 472 T HN -0.096 nan 8.240 nan 0.000 0.497 473 P HA 0.488 nan 4.420 nan 0.000 0.268 473 P C -0.981 176.330 177.300 0.019 0.000 1.205 473 P CA -0.286 62.813 63.100 -0.002 0.000 0.771 473 P CB 0.397 32.075 31.700 -0.038 0.000 0.858 474 A N 1.991 124.817 122.820 0.011 0.000 2.354 474 A HA 0.881 5.201 4.320 -0.000 0.000 0.321 474 A C -0.892 176.644 177.584 -0.080 0.000 1.125 474 A CA -0.489 51.565 52.037 0.029 0.000 0.799 474 A CB 1.519 20.634 19.000 0.191 0.000 1.293 474 A HN 0.574 nan 8.150 nan 0.000 0.452 475 A N 0.095 122.882 122.820 -0.055 0.000 2.549 475 A HA 0.810 5.130 4.320 -0.000 0.000 0.297 475 A C -0.655 176.895 177.584 -0.057 0.000 1.061 475 A CA -0.432 51.542 52.037 -0.105 0.000 0.690 475 A CB 1.443 20.386 19.000 -0.094 0.000 1.287 475 A HN 0.946 nan 8.150 nan 0.000 0.402 476 T N 1.936 116.439 114.554 -0.085 0.000 2.881 476 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 476 T C -0.730 174.007 174.700 0.062 0.000 0.990 476 T CA 0.018 62.142 62.100 0.040 0.000 0.976 476 T CB 0.914 69.895 68.868 0.189 0.000 0.970 476 T HN 0.649 nan 8.240 nan 0.000 0.438 477 I N 3.095 123.705 120.570 0.066 0.000 2.306 477 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 477 I C -0.242 175.936 176.117 0.101 0.000 1.036 477 I CA 0.102 61.436 61.300 0.057 0.000 1.221 477 I CB 0.256 38.260 38.000 0.007 0.000 1.385 477 I HN 0.466 nan 8.210 nan 0.000 0.472 478 S N 6.915 122.712 115.700 0.161 0.000 2.549 478 S HA 0.465 4.935 4.470 -0.000 0.000 0.297 478 S C -0.227 174.404 174.600 0.051 0.000 1.115 478 S CA -0.735 57.521 58.200 0.094 0.000 1.059 478 S CB 1.456 64.684 63.200 0.048 0.000 1.046 478 S HN 0.726 nan 8.310 nan 0.000 0.506 479 R N 0.456 120.968 120.500 0.021 0.000 2.698 479 R HA 0.145 4.485 4.340 -0.000 0.000 0.266 479 R C -0.802 175.512 176.300 0.023 0.000 1.026 479 R CA 0.239 56.348 56.100 0.014 0.000 1.102 479 R CB -0.011 30.293 30.300 0.006 0.000 0.978 479 R HN 0.598 nan 8.270 nan 0.000 0.436 480 C N 4.914 124.233 119.300 0.032 0.000 2.949 480 C HA 0.483 4.943 4.460 -0.000 0.000 0.306 480 C C 0.429 175.450 174.990 0.051 0.000 1.045 480 C CA -0.179 58.876 59.018 0.061 0.000 1.414 480 C CB -0.199 27.608 27.740 0.113 0.000 1.854 480 C HN 1.012 nan 8.230 nan 0.000 0.487 481 G N 4.619 113.442 108.800 0.038 0.000 2.491 481 G HA2 0.460 4.420 3.960 -0.000 0.000 0.238 481 G HA3 0.460 4.420 3.960 -0.000 0.000 0.238 481 G C -0.681 174.243 174.900 0.039 0.000 1.277 481 G CA -0.104 45.016 45.100 0.033 0.000 0.851 481 G HN 0.843 nan 8.290 nan 0.000 0.573 482 L N 1.463 122.715 121.223 0.049 0.000 2.346 482 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 482 L C 0.285 177.182 176.870 0.046 0.000 1.006 482 L CA -0.774 54.100 54.840 0.057 0.000 0.817 482 L CB 1.902 44.039 42.059 0.130 0.000 1.272 482 L HN 0.629 nan 8.230 nan 0.000 0.421 483 D N 1.175 121.592 120.400 0.029 0.000 2.702 483 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 483 D C 1.141 177.452 176.300 0.018 0.000 1.164 483 D CA 0.992 55.006 54.000 0.024 0.000 0.638 483 D CB -0.209 40.616 40.800 0.042 0.000 1.041 483 D HN 0.598 nan 8.370 nan 0.000 0.422 484 S N -0.984 114.723 115.700 0.011 0.000 2.382 484 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 484 S C 2.124 176.728 174.600 0.005 0.000 1.027 484 S CA 1.042 59.248 58.200 0.010 0.000 0.991 484 S CB 0.015 63.219 63.200 0.006 0.000 0.823 484 S HN 0.558 nan 8.310 nan 0.000 0.469 485 I N 1.627 122.197 120.570 -0.001 0.000 2.163 485 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 485 I C 2.763 178.881 176.117 0.001 0.000 1.081 485 I CA 1.191 62.489 61.300 -0.003 0.000 1.353 485 I CB -0.643 37.351 38.000 -0.009 0.000 1.054 485 I HN 0.258 nan 8.210 nan 0.000 0.407 486 A N 0.897 123.719 122.820 0.004 0.000 1.902 486 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 486 A C 2.230 179.821 177.584 0.011 0.000 1.181 486 A CA 2.053 54.094 52.037 0.007 0.000 0.623 486 A CB -0.972 18.035 19.000 0.011 0.000 0.818 486 A HN 0.402 nan 8.150 nan 0.000 0.443 487 V N -3.335 116.589 119.914 0.015 0.000 3.623 487 V HA 0.197 4.317 4.120 -0.000 0.000 0.271 487 V C 0.479 176.581 176.094 0.014 0.000 1.248 487 V CA 0.978 63.289 62.300 0.018 0.000 1.156 487 V CB -0.847 30.991 31.823 0.026 0.000 0.870 487 V HN 0.517 nan 8.190 nan 0.000 0.453 488 D N 1.232 121.638 120.400 0.010 0.000 2.708 488 D HA -0.122 4.518 4.640 -0.000 0.000 0.236 488 D C 1.259 177.564 176.300 0.008 0.000 1.146 488 D CA 1.485 55.490 54.000 0.007 0.000 0.662 488 D CB -1.436 39.368 40.800 0.006 0.000 1.059 488 D HN 1.493 nan 8.370 nan 0.000 0.428 489 G N -1.261 107.545 108.800 0.010 0.000 2.249 489 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.273 489 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.273 489 G C 0.575 175.483 174.900 0.013 0.000 1.036 489 G CA 0.677 45.783 45.100 0.011 0.000 0.824 489 G HN 1.439 nan 8.290 nan 0.000 0.504 490 A N -0.040 122.789 122.820 0.016 0.000 2.567 490 A HA 0.512 4.832 4.320 -0.000 0.000 0.240 490 A C 0.113 177.708 177.584 0.020 0.000 1.053 490 A CA 0.236 52.284 52.037 0.018 0.000 0.755 490 A CB 0.379 19.391 19.000 0.020 0.000 0.978 490 A HN 0.211 nan 8.150 nan 0.000 0.507 491 P HA -0.130 nan 4.420 nan 0.000 0.216 491 P C 1.152 178.465 177.300 0.021 0.000 1.150 491 P CA 1.824 64.934 63.100 0.017 0.000 0.837 491 P CB 0.103 31.812 31.700 0.015 0.000 0.786 492 S N -1.564 114.151 115.700 0.025 0.000 2.685 492 S HA 0.189 4.659 4.470 -0.000 0.000 0.240 492 S C 1.015 175.639 174.600 0.040 0.000 0.967 492 S CA -0.295 57.924 58.200 0.031 0.000 1.009 492 S CB -0.578 62.641 63.200 0.031 0.000 0.776 492 S HN -0.051 nan 8.310 nan 0.000 0.467 493 R N 0.781 121.304 120.500 0.039 0.000 2.629 493 R HA 0.391 4.731 4.340 -0.000 0.000 0.386 493 R C -0.637 175.692 176.300 0.049 0.000 1.071 493 R CA -0.086 56.045 56.100 0.051 0.000 1.104 493 R CB 0.589 30.917 30.300 0.047 0.000 1.370 493 R HN 0.298 nan 8.270 nan 0.000 0.574 494 S N 1.281 117.002 115.700 0.034 0.000 2.472 494 S HA 0.581 5.051 4.470 -0.000 0.000 0.303 494 S C 0.490 175.089 174.600 -0.002 0.000 1.099 494 S CA -0.730 57.483 58.200 0.023 0.000 1.077 494 S CB 1.803 65.013 63.200 0.016 0.000 1.031 494 S HN 0.297 nan 8.310 nan 0.000 0.487 495 I N -0.535 120.017 120.570 -0.031 0.000 3.775 495 I HA 0.740 4.910 4.170 -0.000 0.000 0.272 495 I C -1.029 175.044 176.117 -0.073 0.000 1.292 495 I CA -0.959 60.267 61.300 -0.122 0.000 1.050 495 I CB 1.012 38.796 38.000 -0.361 0.000 1.422 495 I HN 0.238 nan 8.210 nan 0.000 0.561 496 D N 0.714 121.049 120.400 -0.108 0.000 2.350 496 D HA 0.448 5.088 4.640 -0.000 0.000 0.245 496 D C -1.577 174.674 176.300 -0.081 0.000 1.036 496 D CA -0.086 53.879 54.000 -0.058 0.000 0.848 496 D CB 2.071 42.839 40.800 -0.053 0.000 1.307 496 D HN 0.686 nan 8.370 nan 0.000 0.469 497 C N 3.136 122.403 119.300 -0.056 0.000 2.396 497 C HA 0.703 5.163 4.460 -0.000 0.000 0.321 497 C C -0.616 174.321 174.990 -0.088 0.000 1.233 497 C CA -0.662 58.236 59.018 -0.201 0.000 1.440 497 C CB -0.128 27.536 27.740 -0.127 0.000 2.110 497 C HN 0.665 nan 8.230 nan 0.000 0.473 498 M N 6.515 125.967 119.600 -0.246 0.000 2.181 498 M HA 0.548 5.028 4.480 -0.000 0.000 0.323 498 M C -1.306 174.730 176.300 -0.440 0.000 1.004 498 M CA -0.676 54.489 55.300 -0.225 0.000 0.941 498 M CB 1.227 33.719 32.600 -0.180 0.000 1.579 498 M HN 0.743 nan 8.290 nan 0.000 0.427 499 L N 6.966 127.779 121.223 -0.683 0.000 2.305 499 L HA 0.548 4.887 4.340 -0.000 0.000 0.281 499 L C -1.223 175.314 176.870 -0.556 0.000 1.085 499 L CA 0.117 54.403 54.840 -0.922 0.000 0.813 499 L CB 0.725 41.871 42.059 -1.521 0.000 1.157 499 L HN 0.645 nan 8.230 nan 0.000 0.436 500 I N 6.488 126.774 120.570 -0.473 0.000 2.362 500 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 500 I C -0.508 175.395 176.117 -0.358 0.000 0.994 500 I CA -0.561 60.541 61.300 -0.329 0.000 1.158 500 I CB 1.429 39.292 38.000 -0.228 0.000 1.315 500 I HN 0.486 nan 8.210 nan 0.000 0.451 501 I N 6.500 126.849 120.570 -0.367 0.000 2.331 501 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 501 I C 0.312 176.253 176.117 -0.293 0.000 0.998 501 I CA -0.192 60.826 61.300 -0.469 0.000 1.267 501 I CB 0.501 38.039 38.000 -0.769 0.000 1.386 501 I HN 0.604 nan 8.210 nan 0.000 0.476 502 N N 3.516 122.083 118.700 -0.221 0.000 2.735 502 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 502 N C -0.080 175.384 175.510 -0.077 0.000 1.083 502 N CA 0.748 53.736 53.050 -0.103 0.000 0.703 502 N CB -0.858 37.598 38.487 -0.050 0.000 1.005 502 N HN 0.592 nan 8.380 nan 0.000 0.550 503 K N 0.984 121.330 120.400 -0.089 0.000 2.339 503 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 503 K C -2.268 174.302 176.600 -0.051 0.000 1.050 503 K CA -1.306 54.941 56.287 -0.066 0.000 0.956 503 K CB 0.648 33.104 32.500 -0.072 0.000 0.990 503 K HN -0.093 nan 8.250 nan 0.000 0.475 504 P HA 0.050 nan 4.420 nan 0.000 0.268 504 P C -1.436 175.842 177.300 -0.036 0.000 1.205 504 P CA 0.002 63.078 63.100 -0.041 0.000 0.771 504 P CB 0.659 32.336 31.700 -0.038 0.000 0.858 505 K N 2.323 122.702 120.400 -0.034 0.000 2.619 505 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 505 K C 0.439 177.020 176.600 -0.032 0.000 0.987 505 K CA 0.250 56.519 56.287 -0.030 0.000 0.844 505 K CB 0.831 33.313 32.500 -0.030 0.000 1.237 505 K HN 0.598 nan 8.250 nan 0.000 0.447 506 G N 1.872 110.654 108.800 -0.030 0.000 2.634 506 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.309 506 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.309 506 G C 0.518 175.400 174.900 -0.031 0.000 1.265 506 G CA 0.788 45.870 45.100 -0.029 0.000 0.998 506 G HN 1.400 nan 8.290 nan 0.000 0.551 507 V N -1.472 118.424 119.914 -0.030 0.000 3.342 507 V HA 0.756 4.876 4.120 -0.000 0.000 0.322 507 V C 1.216 177.289 176.094 -0.034 0.000 1.370 507 V CA 0.818 63.099 62.300 -0.031 0.000 1.170 507 V CB -0.325 31.484 31.823 -0.023 0.000 1.101 507 V HN 2.114 nan 8.190 nan 0.000 0.442 508 A N 0.603 123.404 122.820 -0.031 0.000 2.407 508 A HA 0.528 4.848 4.320 -0.000 0.000 0.248 508 A C 1.249 178.798 177.584 -0.059 0.000 1.082 508 A CA 0.730 52.757 52.037 -0.016 0.000 0.785 508 A CB 0.447 19.448 19.000 0.002 0.000 1.020 508 A HN 0.482 nan 8.150 nan 0.000 0.489 509 T N 0.575 115.077 114.554 -0.086 0.000 2.983 509 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 509 T C -0.285 174.144 174.700 -0.453 0.000 1.037 509 T CA 1.326 63.239 62.100 -0.311 0.000 1.142 509 T CB -0.209 68.398 68.868 -0.435 0.000 0.876 509 T HN 0.567 nan 8.240 nan 0.000 0.455 510 Y N 1.430 121.771 120.300 0.069 0.000 2.446 510 Y HA 0.572 5.122 4.550 -0.000 0.000 0.345 510 Y C 0.307 176.288 175.900 0.135 0.000 0.984 510 Y CA -1.407 56.727 58.100 0.058 0.000 1.058 510 Y CB 1.736 40.208 38.460 0.018 0.000 1.220 510 Y HN -0.063 nan 8.280 nan 0.000 0.455 511 T N 0.900 115.562 114.554 0.180 0.000 2.909 511 T HA 0.801 5.151 4.350 -0.000 0.000 0.299 511 T C -1.426 173.283 174.700 0.016 0.000 1.073 511 T CA -0.817 61.360 62.100 0.128 0.000 0.999 511 T CB 1.067 69.946 68.868 0.019 0.000 1.098 511 T HN 0.581 nan 8.240 nan 0.000 0.477 512 L N 2.449 123.700 121.223 0.048 0.000 2.381 512 L HA 0.607 4.946 4.340 -0.000 0.000 0.274 512 L C -0.421 176.352 176.870 -0.162 0.000 0.988 512 L CA -0.816 53.947 54.840 -0.128 0.000 0.824 512 L CB 2.521 44.553 42.059 -0.045 0.000 1.263 512 L HN 0.846 nan 8.230 nan 0.000 0.410 513 T N 2.442 116.805 114.554 -0.317 0.000 2.809 513 T HA 0.502 4.852 4.350 -0.000 0.000 0.284 513 T C -0.548 173.882 174.700 -0.450 0.000 0.992 513 T CA -0.326 61.631 62.100 -0.239 0.000 0.957 513 T CB 0.639 69.402 68.868 -0.174 0.000 0.942 513 T HN 0.087 nan 8.240 nan 0.000 0.439 514 F N 2.802 122.657 119.950 -0.158 0.000 2.390 514 F HA 0.469 4.996 4.527 -0.000 0.000 0.361 514 F C 0.943 176.432 175.800 -0.519 0.000 1.124 514 F CA -0.870 56.904 58.000 -0.376 0.000 1.149 514 F CB 0.761 39.599 39.000 -0.270 0.000 1.160 514 F HN 0.249 nan 8.300 nan 0.000 0.501 515 R N 4.170 124.365 120.500 -0.508 0.000 2.343 515 R HA 0.511 4.851 4.340 -0.000 0.000 0.320 515 R C -1.670 174.258 176.300 -0.620 0.000 0.956 515 R CA -0.556 55.290 56.100 -0.423 0.000 0.836 515 R CB 0.642 30.798 30.300 -0.240 0.000 1.151 515 R HN 0.429 nan 8.270 nan 0.000 0.450 516 F N 5.539 125.239 119.950 -0.416 0.000 2.415 516 F HA 0.445 4.972 4.527 -0.000 0.000 0.348 516 F C -0.080 175.608 175.800 -0.187 0.000 1.119 516 F CA -0.466 57.307 58.000 -0.377 0.000 1.069 516 F CB 1.126 39.785 39.000 -0.569 0.000 1.124 516 F HN 0.215 nan 8.300 nan 0.000 0.472 517 L N 2.614 123.793 121.223 -0.073 0.000 2.359 517 L HA 0.461 4.801 4.340 -0.000 0.000 0.256 517 L C -0.430 176.396 176.870 -0.073 0.000 1.026 517 L CA -1.196 53.645 54.840 0.001 0.000 0.828 517 L CB 1.823 43.865 42.059 -0.028 0.000 1.406 517 L HN 0.545 nan 8.230 nan 0.000 0.413 518 N N 0.861 119.600 118.700 0.065 0.000 2.738 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 518 N C 0.357 175.888 175.510 0.035 0.000 1.047 518 N CA 0.763 53.843 53.050 0.051 0.000 0.707 518 N CB -1.329 37.159 38.487 0.003 0.000 0.937 518 N HN 0.528 nan 8.380 nan 0.000 0.545 519 F N 1.168 121.163 119.950 0.074 0.000 2.333 519 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 519 F C 2.180 178.016 175.800 0.059 0.000 1.083 519 F CA 1.197 59.244 58.000 0.079 0.000 1.395 519 F CB -0.078 38.969 39.000 0.078 0.000 1.056 519 F HN 0.295 nan 8.300 nan 0.000 0.529 520 N N 1.194 120.023 118.700 0.216 0.000 2.585 520 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 520 N C 1.383 176.947 175.510 0.090 0.000 1.102 520 N CA 0.729 53.857 53.050 0.130 0.000 0.920 520 N CB -0.645 37.901 38.487 0.099 0.000 0.963 520 N HN 0.323 nan 8.380 nan 0.000 0.447 521 R N 0.015 120.561 120.500 0.077 0.000 2.148 521 R HA 0.141 4.481 4.340 -0.000 0.000 0.227 521 R C 0.500 176.836 176.300 0.059 0.000 1.103 521 R CA 0.225 56.356 56.100 0.051 0.000 0.983 521 R CB -0.116 30.201 30.300 0.028 0.000 0.874 521 R HN 0.246 nan 8.270 nan 0.000 0.451 522 L N 1.537 122.811 121.223 0.085 0.000 2.453 522 L HA -0.019 4.321 4.340 -0.000 0.000 0.272 522 L C 1.659 178.572 176.870 0.072 0.000 1.182 522 L CA -0.156 54.737 54.840 0.089 0.000 0.858 522 L CB 1.271 43.411 42.059 0.134 0.000 1.120 522 L HN 0.180 nan 8.230 nan 0.000 0.474 523 S N 0.937 116.672 115.700 0.058 0.000 2.481 523 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 523 S C 0.732 175.359 174.600 0.045 0.000 0.996 523 S CA 0.302 58.529 58.200 0.045 0.000 0.942 523 S CB 0.079 63.301 63.200 0.037 0.000 0.768 523 S HN 0.915 nan 8.310 nan 0.000 0.520 524 G N -0.586 108.246 108.800 0.055 0.000 2.427 524 G HA2 0.481 4.441 3.960 -0.000 0.000 0.306 524 G HA3 0.481 4.441 3.960 -0.000 0.000 0.306 524 G C -0.420 174.516 174.900 0.060 0.000 1.280 524 G CA -0.492 44.637 45.100 0.048 0.000 0.837 524 G HN 0.522 nan 8.290 nan 0.000 0.482 525 G N -0.293 108.534 108.800 0.045 0.000 2.272 525 G HA2 0.490 4.450 3.960 -0.000 0.000 0.247 525 G HA3 0.490 4.450 3.960 -0.000 0.000 0.247 525 G C -0.170 174.771 174.900 0.068 0.000 1.272 525 G CA 0.901 46.030 45.100 0.048 0.000 0.921 525 G HN 0.760 nan 8.290 nan 0.000 0.495 526 T N 2.515 117.129 114.554 0.101 0.000 2.916 526 T HA 0.297 4.647 4.350 -0.000 0.000 0.298 526 T C -0.303 174.491 174.700 0.155 0.000 1.031 526 T CA -0.649 61.524 62.100 0.122 0.000 0.993 526 T CB 1.945 70.902 68.868 0.149 0.000 1.045 526 T HN 0.420 nan 8.240 nan 0.000 0.454 527 L N 3.238 124.538 121.223 0.129 0.000 2.534 527 L HA 0.286 4.625 4.340 -0.000 0.000 0.271 527 L C -0.215 176.786 176.870 0.218 0.000 1.178 527 L CA -0.262 54.663 54.840 0.142 0.000 0.907 527 L CB -0.427 41.682 42.059 0.085 0.000 1.164 527 L HN 0.663 nan 8.230 nan 0.000 0.482 528 F N 6.142 126.147 119.950 0.091 0.000 2.661 528 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 528 F C 0.366 176.226 175.800 0.100 0.000 1.244 528 F CA -0.329 57.744 58.000 0.122 0.000 1.290 528 F CB -0.470 38.626 39.000 0.160 0.000 1.677 528 F HN 0.507 nan 8.300 nan 0.000 0.649 529 K N 3.839 124.177 120.400 -0.103 0.000 2.579 529 K HA 0.222 4.542 4.320 -0.000 0.000 0.225 529 K C -0.061 176.454 176.600 -0.142 0.000 0.992 529 K CA -0.431 55.776 56.287 -0.133 0.000 1.018 529 K CB 0.516 32.996 32.500 -0.034 0.000 1.249 529 K HN 0.488 nan 8.250 nan 0.000 0.489 530 T N 0.309 114.732 114.554 -0.219 0.000 2.860 530 T HA 0.147 4.497 4.350 -0.000 0.000 0.299 530 T C 0.357 175.053 174.700 -0.008 0.000 1.045 530 T CA -0.508 61.539 62.100 -0.089 0.000 1.071 530 T CB 0.733 69.609 68.868 0.013 0.000 0.985 530 T HN 0.367 nan 8.240 nan 0.000 0.537 531 D N 0.591 121.007 120.400 0.027 0.000 2.352 531 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 531 D C 0.092 176.420 176.300 0.047 0.000 1.286 531 D CA -0.445 53.569 54.000 0.024 0.000 0.923 531 D CB 0.349 41.164 40.800 0.024 0.000 1.146 531 D HN 0.436 nan 8.370 nan 0.000 0.471 532 V N 1.628 121.552 119.914 0.017 0.000 2.470 532 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 532 V C 0.447 176.563 176.094 0.038 0.000 1.040 532 V CA -0.142 62.176 62.300 0.030 0.000 1.008 532 V CB -0.025 31.796 31.823 -0.004 0.000 0.990 532 V HN 0.200 nan 8.190 nan 0.000 0.477 533 L N 4.937 126.214 121.223 0.090 0.000 2.334 533 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 533 L C 0.182 177.000 176.870 -0.087 0.000 1.036 533 L CA -0.195 54.638 54.840 -0.011 0.000 0.807 533 L CB 1.811 43.959 42.059 0.147 0.000 1.231 533 L HN 0.557 nan 8.230 nan 0.000 0.438 534 T N 1.883 116.231 114.554 -0.344 0.000 2.881 534 T HA 0.634 4.984 4.350 -0.000 0.000 0.291 534 T C -0.772 173.630 174.700 -0.496 0.000 0.990 534 T CA -0.402 61.549 62.100 -0.249 0.000 0.976 534 T CB 0.858 69.655 68.868 -0.119 0.000 0.970 534 T HN 0.121 nan 8.240 nan 0.000 0.438 535 F N 0.691 120.699 119.950 0.096 0.000 2.639 535 F HA 0.818 5.345 4.527 -0.000 0.000 0.339 535 F C 0.638 176.452 175.800 0.024 0.000 1.071 535 F CA -0.891 57.149 58.000 0.067 0.000 0.994 535 F CB 2.104 41.151 39.000 0.079 0.000 1.341 535 F HN 0.313 nan 8.300 nan 0.000 0.498 536 T N 0.482 115.181 114.554 0.242 0.000 2.993 536 T HA 0.560 4.910 4.350 -0.000 0.000 0.312 536 T C -1.849 172.942 174.700 0.152 0.000 1.115 536 T CA -0.750 61.395 62.100 0.075 0.000 1.027 536 T CB 1.572 70.480 68.868 0.067 0.000 1.116 536 T HN 0.541 nan 8.240 nan 0.000 0.464 537 Y N -0.697 119.645 120.300 0.071 0.000 2.625 537 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 537 Y C -1.061 174.937 175.900 0.164 0.000 1.123 537 Y CA -1.633 56.533 58.100 0.110 0.000 1.046 537 Y CB 0.265 38.649 38.460 -0.126 0.000 1.299 537 Y HN 0.348 nan 8.280 nan 0.000 0.464 538 V N 2.697 122.947 119.914 0.560 0.000 2.555 538 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 538 V C 0.928 177.259 176.094 0.394 0.000 1.044 538 V CA 0.400 62.905 62.300 0.341 0.000 1.026 538 V CB 0.560 32.518 31.823 0.224 0.000 0.981 538 V HN 1.048 nan 8.190 nan 0.000 0.480 539 G N 3.106 112.022 108.800 0.193 0.000 2.539 539 G HA2 0.413 4.373 3.960 -0.000 0.000 0.258 539 G HA3 0.413 4.373 3.960 -0.000 0.000 0.258 539 G C -0.249 174.728 174.900 0.128 0.000 1.202 539 G CA -0.284 44.909 45.100 0.155 0.000 0.851 539 G HN 0.755 nan 8.290 nan 0.000 0.556 540 E N 0.149 120.397 120.200 0.080 0.000 2.390 540 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 540 E C 0.214 176.853 176.600 0.065 0.000 1.076 540 E CA -0.401 56.041 56.400 0.070 0.000 0.905 540 E CB 0.412 30.107 29.700 -0.008 0.000 0.984 540 E HN 0.383 nan 8.360 nan 0.000 0.427 541 N N 3.013 121.760 118.700 0.079 0.000 2.529 541 N HA 0.052 4.792 4.740 -0.000 0.000 0.278 541 N C -0.135 175.426 175.510 0.085 0.000 1.146 541 N CA -0.383 52.710 53.050 0.071 0.000 0.980 541 N CB 1.119 39.644 38.487 0.063 0.000 1.124 541 N HN 0.529 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.851 119.800 0.085 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.869 55.803 0.110 0.000 1.022 542 Q CB 0.000 28.804 28.738 0.109 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481