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 2wbv_1_C DATA FIRST_RESID 360 DATA SEQUENCE AAPITLWTGP GPSINGFIND TPVIRCFICL TRDSNLVTVN ASFVGEGGYR DATA SEQUENCE IVSPTQSQFS LIMEFDQFGQ LMSTGNINST TTWGEKPWGN NTVQPRPSHT DATA SEQUENCE WKLCMPNREV YSTPAATISR CGLDSIAVDG APSRSIDCML IINKPKGVAT DATA SEQUENCE YTLTFRFLNF NRLSGGTLFK TDVLTFTYVG ENQ 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 360 A HA 0.000 nan 4.320 nan 0.000 0.244 360 A C 0.000 177.569 177.584 -0.025 0.000 1.274 360 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 360 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 361 A N 3.110 125.916 122.820 -0.022 0.000 2.606 361 A HA 1.002 5.322 4.320 -0.000 0.000 0.293 361 A C -3.136 174.432 177.584 -0.027 0.000 1.082 361 A CA -1.173 50.846 52.037 -0.031 0.000 0.685 361 A CB 1.107 20.091 19.000 -0.027 0.000 1.284 361 A HN 0.798 nan 8.150 nan 0.000 0.408 362 P HA 0.615 nan 4.420 nan 0.000 0.276 362 P C -0.884 176.399 177.300 -0.029 0.000 1.252 362 P CA -0.270 62.809 63.100 -0.036 0.000 0.802 362 P CB 1.240 32.918 31.700 -0.037 0.000 1.035 363 I N -0.442 120.099 120.570 -0.047 0.000 2.787 363 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 363 I C -1.649 174.390 176.117 -0.130 0.000 1.365 363 I CA -0.318 60.945 61.300 -0.061 0.000 1.029 363 I CB 2.459 40.451 38.000 -0.013 0.000 1.313 363 I HN 0.269 nan 8.210 nan 0.000 0.431 364 T N 7.664 122.099 114.554 -0.198 0.000 2.812 364 T HA 0.602 4.951 4.350 -0.000 0.000 0.282 364 T C -0.435 174.016 174.700 -0.416 0.000 0.990 364 T CA -0.405 61.519 62.100 -0.294 0.000 0.960 364 T CB 1.521 70.165 68.868 -0.373 0.000 0.948 364 T HN 0.358 nan 8.240 nan 0.000 0.438 365 L N 4.518 125.478 121.223 -0.439 0.000 2.334 365 L HA 0.826 5.166 4.340 -0.000 0.000 0.276 365 L C -0.727 175.744 176.870 -0.665 0.000 1.014 365 L CA -0.886 53.531 54.840 -0.705 0.000 0.815 365 L CB 1.395 43.036 42.059 -0.696 0.000 1.268 365 L HN 0.710 nan 8.230 nan 0.000 0.428 366 W N 1.134 121.678 121.300 -1.259 0.000 2.989 366 W HA 0.303 4.962 4.660 -0.000 0.000 0.344 366 W C 0.160 176.299 176.519 -0.634 0.000 1.233 366 W CA -0.648 56.184 57.345 -0.854 0.000 1.187 366 W CB 0.495 29.675 29.460 -0.466 0.000 1.443 366 W HN 0.487 nan 8.180 nan 0.000 0.573 367 T N -0.369 113.990 114.554 -0.325 0.000 3.067 367 T HA 0.415 4.765 4.350 -0.000 0.000 0.261 367 T C 1.088 175.398 174.700 -0.649 0.000 1.110 367 T CA 1.215 63.172 62.100 -0.239 0.000 1.113 367 T CB -0.678 68.127 68.868 -0.105 0.000 0.917 367 T HN 2.031 nan 8.240 nan 0.000 0.499 368 G N 2.270 110.115 108.800 -1.592 0.000 2.781 368 G HA2 0.007 3.967 3.960 -0.000 0.000 0.683 368 G HA3 0.007 3.967 3.960 -0.000 0.000 0.683 368 G C -3.022 171.403 174.900 -0.792 0.000 1.390 368 G CA -0.656 43.416 45.100 -1.713 0.000 0.850 368 G HN 0.454 nan 8.290 nan 0.000 0.557 369 P HA 0.439 nan 4.420 nan 0.000 0.274 369 P C 0.912 178.131 177.300 -0.135 0.000 1.256 369 P CA 1.232 64.219 63.100 -0.189 0.000 0.795 369 P CB 0.335 31.953 31.700 -0.136 0.000 1.038 370 G N 0.677 109.413 108.800 -0.106 0.000 2.369 370 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.286 370 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.286 370 G C -1.872 172.995 174.900 -0.055 0.000 0.938 370 G CA -0.488 44.567 45.100 -0.076 0.000 1.271 370 G HN 0.539 nan 8.290 nan 0.000 0.488 371 P HA 0.298 nan 4.420 nan 0.000 0.269 371 P C 0.853 178.137 177.300 -0.026 0.000 1.209 371 P CA 0.271 63.356 63.100 -0.025 0.000 0.776 371 P CB 0.969 32.671 31.700 0.003 0.000 0.876 372 S N 1.928 117.615 115.700 -0.022 0.000 2.633 372 S HA 0.208 4.678 4.470 -0.000 0.000 0.257 372 S C 0.705 175.272 174.600 -0.055 0.000 1.265 372 S CA -0.699 57.486 58.200 -0.026 0.000 0.980 372 S CB -0.160 63.036 63.200 -0.006 0.000 1.017 372 S HN 0.355 nan 8.310 nan 0.000 0.577 373 I N 2.745 123.262 120.570 -0.088 0.000 2.357 373 I HA 0.113 4.282 4.170 -0.000 0.000 0.300 373 I C 0.565 176.489 176.117 -0.321 0.000 1.159 373 I CA -0.337 60.860 61.300 -0.172 0.000 1.339 373 I CB -0.631 37.264 38.000 -0.174 0.000 1.458 373 I HN 0.669 nan 8.210 nan 0.000 0.577 374 N N 3.959 122.500 118.700 -0.265 0.000 2.177 374 N HA 0.106 4.846 4.740 -0.000 0.000 0.218 374 N C 0.218 175.603 175.510 -0.209 0.000 1.182 374 N CA -0.238 52.691 53.050 -0.202 0.000 0.882 374 N CB 0.891 39.384 38.487 0.010 0.000 1.052 374 N HN 0.438 nan 8.380 nan 0.000 0.519 375 G N 0.333 108.930 108.800 -0.337 0.000 2.468 375 G HA2 0.568 4.528 3.960 -0.000 0.000 0.315 375 G HA3 0.568 4.528 3.960 -0.000 0.000 0.315 375 G C -1.423 173.266 174.900 -0.350 0.000 1.203 375 G CA -0.493 44.522 45.100 -0.141 0.000 0.962 375 G HN 0.096 nan 8.290 nan 0.000 0.476 376 F N 1.668 121.586 119.950 -0.052 0.000 2.443 376 F HA 0.589 5.116 4.527 -0.000 0.000 0.335 376 F C 0.412 176.145 175.800 -0.112 0.000 1.104 376 F CA -0.783 57.165 58.000 -0.086 0.000 1.013 376 F CB 2.309 41.277 39.000 -0.053 0.000 1.136 376 F HN 0.141 nan 8.300 nan 0.000 0.470 377 I N 3.415 123.977 120.570 -0.013 0.000 2.447 377 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 377 I C -0.601 175.517 176.117 0.002 0.000 1.023 377 I CA -0.841 60.426 61.300 -0.054 0.000 1.083 377 I CB 1.442 39.301 38.000 -0.235 0.000 1.245 377 I HN 0.602 nan 8.210 nan 0.000 0.434 378 N N 4.838 123.551 118.700 0.023 0.000 2.725 378 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 378 N C -0.129 175.402 175.510 0.035 0.000 1.031 378 N CA 1.168 54.230 53.050 0.021 0.000 0.720 378 N CB -0.852 37.642 38.487 0.012 0.000 0.930 378 N HN 0.798 nan 8.380 nan 0.000 0.543 379 D N -3.010 117.424 120.400 0.056 0.000 3.046 379 D HA -0.147 4.493 4.640 -0.000 0.000 0.210 379 D C -0.551 175.855 176.300 0.177 0.000 1.124 379 D CA 1.945 55.980 54.000 0.059 0.000 0.986 379 D CB -1.149 39.649 40.800 -0.004 0.000 1.118 379 D HN 0.521 nan 8.370 nan 0.000 0.416 380 T N 1.484 116.142 114.554 0.173 0.000 2.758 380 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 380 T C -2.499 172.244 174.700 0.071 0.000 0.981 380 T CA -1.266 60.911 62.100 0.128 0.000 0.965 380 T CB 2.265 71.153 68.868 0.034 0.000 0.927 380 T HN -0.099 nan 8.240 nan 0.000 0.448 381 P HA 0.154 nan 4.420 nan 0.000 0.276 381 P C 0.613 177.728 177.300 -0.308 0.000 1.264 381 P CA -0.216 62.588 63.100 -0.492 0.000 0.769 381 P CB 0.863 32.263 31.700 -0.499 0.000 0.840 382 V N 1.644 121.337 119.914 -0.370 0.000 3.480 382 V HA 0.405 4.525 4.120 -0.000 0.000 0.263 382 V C 0.561 176.497 176.094 -0.264 0.000 1.442 382 V CA 0.243 62.351 62.300 -0.320 0.000 1.053 382 V CB -0.138 31.326 31.823 -0.598 0.000 0.846 382 V HN 0.206 nan 8.190 nan 0.000 0.440 383 I N 1.192 121.618 120.570 -0.241 0.000 2.582 383 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 383 I C -0.392 175.713 176.117 -0.020 0.000 1.066 383 I CA -0.741 60.529 61.300 -0.050 0.000 1.053 383 I CB 2.522 40.547 38.000 0.041 0.000 1.241 383 I HN 0.001 nan 8.210 nan 0.000 0.421 384 R N 4.239 124.760 120.500 0.035 0.000 2.216 384 R HA 0.424 4.764 4.340 -0.000 0.000 0.332 384 R C -1.241 175.085 176.300 0.042 0.000 1.056 384 R CA -0.377 55.731 56.100 0.013 0.000 0.901 384 R CB 0.521 30.821 30.300 -0.001 0.000 1.039 384 R HN 0.545 nan 8.270 nan 0.000 0.456 385 C N 4.604 123.908 119.300 0.006 0.000 2.271 385 C HA 0.272 4.732 4.460 -0.000 0.000 0.323 385 C C -0.213 174.674 174.990 -0.170 0.000 1.245 385 C CA -1.077 57.859 59.018 -0.137 0.000 1.548 385 C CB -0.717 27.047 27.740 0.040 0.000 2.214 385 C HN 0.704 nan 8.230 nan 0.000 0.477 386 F N 5.772 125.478 119.950 -0.406 0.000 2.390 386 F HA 0.664 5.191 4.527 -0.000 0.000 0.361 386 F C -0.394 175.254 175.800 -0.254 0.000 1.124 386 F CA -0.621 57.222 58.000 -0.263 0.000 1.149 386 F CB 0.158 39.028 39.000 -0.217 0.000 1.160 386 F HN 0.380 nan 8.300 nan 0.000 0.501 387 I N 6.819 127.000 120.570 -0.648 0.000 2.498 387 I HA 0.267 4.436 4.170 -0.000 0.000 0.290 387 I C -0.899 175.044 176.117 -0.290 0.000 1.032 387 I CA -0.797 60.323 61.300 -0.301 0.000 1.073 387 I CB 1.086 39.155 38.000 0.116 0.000 1.251 387 I HN 0.646 nan 8.210 nan 0.000 0.426 388 C N 7.873 127.089 119.300 -0.139 0.000 2.397 388 C HA 0.639 5.099 4.460 -0.000 0.000 0.325 388 C C -0.632 174.411 174.990 0.089 0.000 1.201 388 C CA -0.439 58.569 59.018 -0.017 0.000 1.377 388 C CB 0.402 28.140 27.740 -0.002 0.000 2.038 388 C HN 0.685 nan 8.230 nan 0.000 0.457 389 L N 6.082 127.348 121.223 0.071 0.000 2.295 389 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 389 L C 0.103 176.927 176.870 -0.076 0.000 1.018 389 L CA 0.147 55.015 54.840 0.048 0.000 0.841 389 L CB 1.595 43.731 42.059 0.129 0.000 1.218 389 L HN 0.625 nan 8.230 nan 0.000 0.424 390 T N 2.339 116.840 114.554 -0.088 0.000 2.788 390 T HA 0.329 4.679 4.350 -0.000 0.000 0.296 390 T C -0.131 174.496 174.700 -0.121 0.000 1.009 390 T CA -0.505 61.526 62.100 -0.114 0.000 0.949 390 T CB 1.105 69.917 68.868 -0.094 0.000 0.946 390 T HN 0.318 nan 8.240 nan 0.000 0.453 391 R N 3.432 123.862 120.500 -0.117 0.000 2.221 391 R HA 0.344 4.684 4.340 -0.000 0.000 0.327 391 R C -0.188 176.067 176.300 -0.074 0.000 1.033 391 R CA -0.062 55.975 56.100 -0.104 0.000 0.887 391 R CB 0.110 30.356 30.300 -0.090 0.000 1.057 391 R HN 0.524 nan 8.270 nan 0.000 0.455 392 D N 1.123 121.483 120.400 -0.067 0.000 2.463 392 D HA 0.044 4.683 4.640 -0.000 0.000 0.247 392 D C 1.003 177.279 176.300 -0.041 0.000 1.240 392 D CA 0.593 54.564 54.000 -0.047 0.000 1.151 392 D CB 0.325 41.101 40.800 -0.040 0.000 1.180 392 D HN 0.558 nan 8.370 nan 0.000 0.532 393 S N -0.104 115.576 115.700 -0.033 0.000 2.368 393 S HA -0.159 4.310 4.470 -0.000 0.000 0.224 393 S C 1.402 175.988 174.600 -0.023 0.000 1.029 393 S CA 1.742 59.926 58.200 -0.027 0.000 0.988 393 S CB -0.003 63.183 63.200 -0.023 0.000 0.838 393 S HN 0.374 nan 8.310 nan 0.000 0.462 394 N N -0.661 118.025 118.700 -0.023 0.000 2.297 394 N HA 0.318 5.058 4.740 -0.000 0.000 0.247 394 N C -0.274 175.226 175.510 -0.016 0.000 1.138 394 N CA -0.062 52.979 53.050 -0.014 0.000 0.813 394 N CB 0.269 38.752 38.487 -0.006 0.000 1.496 394 N HN 0.322 nan 8.380 nan 0.000 0.480 395 L N 1.185 122.387 121.223 -0.035 0.000 2.352 395 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 395 L C -0.519 176.263 176.870 -0.146 0.000 1.034 395 L CA -1.183 53.618 54.840 -0.065 0.000 0.806 395 L CB 2.089 44.121 42.059 -0.045 0.000 1.244 395 L HN -0.229 nan 8.230 nan 0.000 0.447 396 V N 0.404 120.135 119.914 -0.305 0.000 2.417 396 V HA 0.345 4.464 4.120 -0.000 0.000 0.291 396 V C -0.035 175.802 176.094 -0.428 0.000 1.024 396 V CA -0.475 61.559 62.300 -0.442 0.000 0.861 396 V CB 1.713 33.057 31.823 -0.799 0.000 0.985 396 V HN 0.759 nan 8.190 nan 0.000 0.436 397 T N 4.403 118.821 114.554 -0.226 0.000 2.767 397 T HA 0.462 4.811 4.350 -0.000 0.000 0.284 397 T C -0.165 174.513 174.700 -0.037 0.000 0.973 397 T CA -0.323 61.712 62.100 -0.108 0.000 0.996 397 T CB 1.391 70.231 68.868 -0.047 0.000 0.927 397 T HN 0.356 nan 8.240 nan 0.000 0.456 398 V N 5.067 125.028 119.914 0.080 0.000 2.406 398 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 398 V C 0.449 176.692 176.094 0.247 0.000 1.043 398 V CA -0.787 61.660 62.300 0.246 0.000 0.915 398 V CB 0.816 32.920 31.823 0.468 0.000 0.988 398 V HN 0.812 nan 8.190 nan 0.000 0.466 399 N N 3.576 122.400 118.700 0.207 0.000 2.399 399 N HA 0.722 5.461 4.740 -0.000 0.000 0.280 399 N C -0.950 174.681 175.510 0.201 0.000 1.008 399 N CA -0.118 53.048 53.050 0.194 0.000 0.894 399 N CB 2.086 40.680 38.487 0.178 0.000 1.273 399 N HN 0.805 nan 8.380 nan 0.000 0.486 400 A N 1.923 124.864 122.820 0.201 0.000 2.549 400 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 400 A C -1.109 176.472 177.584 -0.004 0.000 1.061 400 A CA -0.574 51.482 52.037 0.032 0.000 0.690 400 A CB 1.353 20.335 19.000 -0.029 0.000 1.287 400 A HN 0.646 nan 8.150 nan 0.000 0.402 401 S N -0.001 115.542 115.700 -0.261 0.000 2.556 401 S HA 0.901 5.371 4.470 -0.000 0.000 0.271 401 S C -1.208 173.050 174.600 -0.570 0.000 1.135 401 S CA -0.646 57.429 58.200 -0.208 0.000 0.858 401 S CB 1.081 64.256 63.200 -0.041 0.000 1.114 401 S HN 0.771 nan 8.310 nan 0.000 0.468 402 F N 0.104 120.033 119.950 -0.035 0.000 2.578 402 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 402 F C -0.736 174.964 175.800 -0.167 0.000 1.094 402 F CA -0.942 57.013 58.000 -0.076 0.000 0.923 402 F CB 2.506 41.457 39.000 -0.082 0.000 1.230 402 F HN 0.490 nan 8.300 nan 0.000 0.450 403 V N 2.042 122.015 119.914 0.099 0.000 2.482 403 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 403 V C 0.208 176.418 176.094 0.192 0.000 1.026 403 V CA -0.940 61.405 62.300 0.074 0.000 0.856 403 V CB 1.559 33.398 31.823 0.027 0.000 1.001 403 V HN 0.945 nan 8.190 nan 0.000 0.424 404 G N 3.561 112.578 108.800 0.362 0.000 2.442 404 G HA2 0.524 4.484 3.960 -0.000 0.000 0.249 404 G HA3 0.524 4.484 3.960 -0.000 0.000 0.249 404 G C -0.440 174.566 174.900 0.176 0.000 1.263 404 G CA -0.069 45.256 45.100 0.375 0.000 0.846 404 G HN 0.577 nan 8.290 nan 0.000 0.555 405 E N 0.002 120.265 120.200 0.104 0.000 2.378 405 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 405 E C 0.906 177.542 176.600 0.059 0.000 0.932 405 E CA 0.184 56.617 56.400 0.055 0.000 0.795 405 E CB 1.692 31.395 29.700 0.005 0.000 1.296 405 E HN 0.940 nan 8.360 nan 0.000 0.438 406 G N 1.049 109.868 108.800 0.031 0.000 2.622 406 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.307 406 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.307 406 G C 0.931 175.839 174.900 0.014 0.000 1.226 406 G CA 0.604 45.717 45.100 0.021 0.000 0.997 406 G HN 0.689 nan 8.290 nan 0.000 0.551 407 G N -1.250 107.555 108.800 0.008 0.000 2.559 407 G HA2 0.175 4.135 3.960 -0.000 0.000 0.216 407 G HA3 0.175 4.135 3.960 -0.000 0.000 0.216 407 G C 1.232 175.980 174.900 -0.252 0.000 1.126 407 G CA 1.527 46.562 45.100 -0.108 0.000 0.778 407 G HN 0.636 nan 8.290 nan 0.000 0.543 408 Y N -1.072 119.131 120.300 -0.162 0.000 2.485 408 Y HA 0.296 4.846 4.550 -0.000 0.000 0.260 408 Y C 2.444 178.310 175.900 -0.058 0.000 1.173 408 Y CA -0.450 57.525 58.100 -0.208 0.000 1.252 408 Y CB 0.383 38.652 38.460 -0.318 0.000 1.123 408 Y HN 0.087 nan 8.280 nan 0.000 0.524 409 R N 0.856 121.413 120.500 0.094 0.000 2.081 409 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 409 R C -0.076 176.298 176.300 0.122 0.000 1.131 409 R CA 1.274 57.442 56.100 0.113 0.000 0.960 409 R CB -0.014 30.322 30.300 0.060 0.000 0.856 409 R HN 0.188 nan 8.270 nan 0.000 0.436 410 I N 1.577 122.179 120.570 0.052 0.000 2.433 410 I HA 0.231 4.400 4.170 -0.000 0.000 0.292 410 I C -0.702 175.406 176.117 -0.015 0.000 1.001 410 I CA -1.232 60.098 61.300 0.051 0.000 1.119 410 I CB 2.090 40.102 38.000 0.020 0.000 1.289 410 I HN -0.104 nan 8.210 nan 0.000 0.438 411 V N 2.029 121.969 119.914 0.044 0.000 2.667 411 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 411 V C -0.062 176.044 176.094 0.019 0.000 1.048 411 V CA -0.315 61.958 62.300 -0.044 0.000 0.928 411 V CB 1.544 33.375 31.823 0.013 0.000 1.004 411 V HN 0.688 nan 8.190 nan 0.000 0.444 412 S N 3.106 118.773 115.700 -0.054 0.000 2.704 412 S HA 0.593 5.063 4.470 -0.000 0.000 0.305 412 S C -2.077 172.549 174.600 0.044 0.000 1.107 412 S CA -1.140 57.061 58.200 0.001 0.000 0.993 412 S CB 1.952 65.128 63.200 -0.039 0.000 1.110 412 S HN 0.718 nan 8.310 nan 0.000 0.534 413 P HA -0.054 nan 4.420 nan 0.000 0.225 413 P C 1.122 178.469 177.300 0.079 0.000 1.148 413 P CA 1.024 64.190 63.100 0.110 0.000 0.779 413 P CB -0.335 31.413 31.700 0.079 0.000 0.780 414 T N -5.082 109.480 114.554 0.012 0.000 3.129 414 T HA 0.045 4.395 4.350 -0.000 0.000 0.251 414 T C 0.834 175.489 174.700 -0.075 0.000 1.117 414 T CA -0.249 61.842 62.100 -0.016 0.000 1.034 414 T CB -0.673 68.175 68.868 -0.032 0.000 0.968 414 T HN -0.044 nan 8.240 nan 0.000 0.526 415 Q N 2.565 122.272 119.800 -0.155 0.000 2.263 415 Q HA 0.211 4.551 4.340 -0.000 0.000 0.289 415 Q C 0.062 175.904 176.000 -0.264 0.000 1.061 415 Q CA 0.089 55.659 55.803 -0.388 0.000 0.927 415 Q CB 0.448 28.640 28.738 -0.911 0.000 1.154 415 Q HN 0.338 nan 8.270 nan 0.000 0.378 416 S N 3.886 119.480 115.700 -0.176 0.000 2.549 416 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 416 S C -0.423 174.254 174.600 0.129 0.000 1.321 416 S CA -0.846 57.353 58.200 -0.001 0.000 1.054 416 S CB 0.321 63.529 63.200 0.015 0.000 0.899 416 S HN 0.714 nan 8.310 nan 0.000 0.497 417 Q N 3.732 123.681 119.800 0.247 0.000 2.428 417 Q HA 0.205 4.545 4.340 -0.000 0.000 0.276 417 Q C -0.580 175.639 176.000 0.366 0.000 1.059 417 Q CA 0.253 56.258 55.803 0.337 0.000 0.923 417 Q CB -0.103 28.763 28.738 0.214 0.000 1.283 417 Q HN 0.597 nan 8.270 nan 0.000 0.447 418 F N -2.217 117.896 119.950 0.271 0.000 2.668 418 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 418 F C -1.301 174.642 175.800 0.238 0.000 1.117 418 F CA -1.093 57.026 58.000 0.198 0.000 0.951 418 F CB 1.260 40.351 39.000 0.151 0.000 1.323 418 F HN 0.379 nan 8.300 nan 0.000 0.451 419 S N 2.009 117.901 115.700 0.319 0.000 2.475 419 S HA 0.714 5.183 4.470 -0.000 0.000 0.298 419 S C -0.812 173.991 174.600 0.338 0.000 1.119 419 S CA -0.742 57.584 58.200 0.210 0.000 1.085 419 S CB 1.318 64.578 63.200 0.099 0.000 1.028 419 S HN 0.587 nan 8.310 nan 0.000 0.489 420 L N 4.159 125.589 121.223 0.346 0.000 2.277 420 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 420 L C -0.763 176.263 176.870 0.262 0.000 1.028 420 L CA -0.316 54.731 54.840 0.346 0.000 0.835 420 L CB 0.597 42.934 42.059 0.462 0.000 1.215 420 L HN 0.488 nan 8.230 nan 0.000 0.425 421 I N 3.791 124.451 120.570 0.149 0.000 2.336 421 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 421 I C -0.015 176.109 176.117 0.012 0.000 0.991 421 I CA -0.328 61.007 61.300 0.058 0.000 1.227 421 I CB 1.616 39.624 38.000 0.013 0.000 1.366 421 I HN 0.528 nan 8.210 nan 0.000 0.466 422 M N 5.985 125.566 119.600 -0.031 0.000 2.113 422 M HA 0.351 4.831 4.480 -0.000 0.000 0.352 422 M C -0.497 175.612 176.300 -0.318 0.000 1.170 422 M CA -0.259 54.897 55.300 -0.240 0.000 1.053 422 M CB 0.978 33.453 32.600 -0.208 0.000 1.601 422 M HN 0.477 nan 8.290 nan 0.000 0.459 423 E N 2.882 122.824 120.200 -0.430 0.000 2.166 423 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 423 E C -1.498 174.828 176.600 -0.456 0.000 0.941 423 E CA -0.327 55.909 56.400 -0.273 0.000 0.784 423 E CB 1.656 31.266 29.700 -0.150 0.000 1.115 423 E HN 0.395 nan 8.360 nan 0.000 0.399 424 F N 1.671 121.668 119.950 0.078 0.000 2.532 424 F HA 0.194 4.721 4.527 -0.000 0.000 0.321 424 F C 0.500 176.414 175.800 0.191 0.000 1.089 424 F CA -1.131 56.964 58.000 0.159 0.000 0.926 424 F CB 1.288 40.429 39.000 0.235 0.000 1.168 424 F HN 0.401 nan 8.300 nan 0.000 0.459 425 D N 0.255 120.890 120.400 0.391 0.000 2.433 425 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 425 D C 0.984 177.504 176.300 0.367 0.000 1.226 425 D CA -0.473 53.699 54.000 0.287 0.000 1.015 425 D CB 0.280 41.214 40.800 0.223 0.000 1.091 425 D HN 0.687 nan 8.370 nan 0.000 0.527 426 Q N -1.021 118.930 119.800 0.252 0.000 2.291 426 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 426 Q C 1.399 177.632 176.000 0.389 0.000 0.970 426 Q CA 0.895 56.854 55.803 0.260 0.000 0.876 426 Q CB -0.486 28.339 28.738 0.145 0.000 0.935 426 Q HN 0.514 nan 8.270 nan 0.000 0.455 427 F N 1.202 121.282 119.950 0.215 0.000 2.780 427 F HA 0.252 4.779 4.527 -0.000 0.000 0.299 427 F C 1.281 177.234 175.800 0.254 0.000 1.146 427 F CA 1.120 59.224 58.000 0.175 0.000 1.428 427 F CB 0.335 39.384 39.000 0.083 0.000 1.115 427 F HN 0.328 nan 8.300 nan 0.000 0.583 428 G N 0.915 109.972 108.800 0.428 0.000 2.132 428 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.234 428 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.234 428 G C 0.114 175.394 174.900 0.634 0.000 0.989 428 G CA -0.109 45.212 45.100 0.368 0.000 0.676 428 G HN 0.419 nan 8.290 nan 0.000 0.522 429 Q N -0.542 119.673 119.800 0.693 0.000 2.261 429 Q HA 0.597 4.937 4.340 -0.000 0.000 0.252 429 Q C 0.190 176.537 176.000 0.579 0.000 0.915 429 Q CA -0.884 55.348 55.803 0.715 0.000 0.915 429 Q CB 1.947 30.996 28.738 0.518 0.000 1.204 429 Q HN 0.300 nan 8.270 nan 0.000 0.421 430 L N 2.986 124.476 121.223 0.445 0.000 2.410 430 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 430 L C -0.510 176.316 176.870 -0.072 0.000 1.144 430 L CA 0.873 55.627 54.840 -0.143 0.000 0.863 430 L CB 0.316 42.063 42.059 -0.519 0.000 1.140 430 L HN 0.645 nan 8.230 nan 0.000 0.463 431 M N 2.692 122.191 119.600 -0.169 0.000 2.245 431 M HA 0.200 4.680 4.480 -0.000 0.000 0.292 431 M C 1.435 177.664 176.300 -0.118 0.000 1.176 431 M CA 0.101 55.350 55.300 -0.085 0.000 1.035 431 M CB 1.219 33.778 32.600 -0.068 0.000 1.440 431 M HN 0.742 nan 8.290 nan 0.000 0.494 432 S N -1.966 113.687 115.700 -0.079 0.000 2.562 432 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 432 S C 1.198 175.727 174.600 -0.119 0.000 0.975 432 S CA 0.728 58.873 58.200 -0.092 0.000 0.918 432 S CB -0.778 62.381 63.200 -0.068 0.000 0.772 432 S HN 0.866 nan 8.310 nan 0.000 0.531 433 T N -1.718 112.770 114.554 -0.109 0.000 3.022 433 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 433 T C 1.122 175.767 174.700 -0.092 0.000 1.060 433 T CA 0.160 62.202 62.100 -0.096 0.000 1.013 433 T CB -0.172 68.654 68.868 -0.070 0.000 0.982 433 T HN 0.408 nan 8.240 nan 0.000 0.508 434 G N 1.336 110.071 108.800 -0.109 0.000 2.653 434 G HA2 0.281 4.241 3.960 -0.000 0.000 0.265 434 G HA3 0.281 4.241 3.960 -0.000 0.000 0.265 434 G C 0.418 175.305 174.900 -0.022 0.000 1.237 434 G CA -0.579 44.474 45.100 -0.077 0.000 0.946 434 G HN 0.265 nan 8.290 nan 0.000 0.522 435 N N -1.202 117.526 118.700 0.047 0.000 2.244 435 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 435 N C 0.428 176.068 175.510 0.218 0.000 1.016 435 N CA 0.722 53.858 53.050 0.143 0.000 0.866 435 N CB 0.046 38.630 38.487 0.162 0.000 0.980 435 N HN 0.358 nan 8.380 nan 0.000 0.430 436 I N 1.027 121.666 120.570 0.115 0.000 2.362 436 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 436 I C -0.773 175.295 176.117 -0.082 0.000 0.994 436 I CA -0.856 60.491 61.300 0.078 0.000 1.158 436 I CB 1.341 39.373 38.000 0.054 0.000 1.315 436 I HN 0.169 nan 8.210 nan 0.000 0.451 437 N N 1.943 120.611 118.700 -0.052 0.000 2.972 437 N HA 0.246 4.985 4.740 -0.000 0.000 0.262 437 N C 0.241 175.701 175.510 -0.084 0.000 1.478 437 N CA -0.729 52.237 53.050 -0.140 0.000 0.841 437 N CB 0.923 39.331 38.487 -0.131 0.000 1.512 437 N HN 0.325 nan 8.380 nan 0.000 0.548 438 S N -2.280 113.375 115.700 -0.075 0.000 2.603 438 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 438 S C 1.322 175.955 174.600 0.054 0.000 0.972 438 S CA 0.992 59.208 58.200 0.026 0.000 0.935 438 S CB -1.384 61.844 63.200 0.047 0.000 0.769 438 S HN 0.815 nan 8.310 nan 0.000 0.536 439 T N -0.288 114.275 114.554 0.015 0.000 3.035 439 T HA 0.042 4.392 4.350 -0.000 0.000 0.268 439 T C 0.995 175.750 174.700 0.091 0.000 1.109 439 T CA 0.881 62.996 62.100 0.025 0.000 1.119 439 T CB -0.782 68.052 68.868 -0.056 0.000 0.900 439 T HN 0.641 nan 8.240 nan 0.000 0.503 440 T N -0.240 114.393 114.554 0.131 0.000 2.927 440 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 440 T C 0.078 174.874 174.700 0.161 0.000 1.040 440 T CA -0.394 61.795 62.100 0.147 0.000 1.010 440 T CB 1.339 70.311 68.868 0.173 0.000 1.177 440 T HN 0.207 nan 8.240 nan 0.000 0.546 441 T N 1.021 115.656 114.554 0.135 0.000 2.870 441 T HA 0.346 4.695 4.350 -0.000 0.000 0.300 441 T C -0.815 174.032 174.700 0.245 0.000 0.989 441 T CA -0.560 61.624 62.100 0.141 0.000 1.139 441 T CB -0.334 68.566 68.868 0.052 0.000 0.920 441 T HN 0.692 nan 8.240 nan 0.000 0.537 442 W N 3.914 125.227 121.300 0.023 0.000 3.707 442 W HA 0.465 5.124 4.660 -0.000 0.000 0.294 442 W C -0.736 175.822 176.519 0.066 0.000 1.248 442 W CA -0.237 57.123 57.345 0.026 0.000 1.217 442 W CB 1.217 30.707 29.460 0.050 0.000 1.306 442 W HN 1.230 nan 8.180 nan 0.000 0.532 443 G N 2.521 110.898 108.800 -0.705 0.000 2.336 443 G HA2 0.138 4.098 3.960 -0.000 0.000 0.286 443 G HA3 0.138 4.098 3.960 -0.000 0.000 0.286 443 G C -1.724 172.824 174.900 -0.586 0.000 1.269 443 G CA -0.941 43.830 45.100 -0.549 0.000 0.873 443 G HN 0.465 nan 8.290 nan 0.000 0.494 444 E N 0.306 120.341 120.200 -0.276 0.000 2.313 444 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 444 E C -0.146 176.408 176.600 -0.077 0.000 1.031 444 E CA -0.519 55.746 56.400 -0.225 0.000 0.857 444 E CB 0.827 30.576 29.700 0.080 0.000 1.040 444 E HN 0.450 nan 8.360 nan 0.000 0.408 445 K N 5.764 125.981 120.400 -0.305 0.000 2.285 445 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 445 K C -2.392 174.085 176.600 -0.205 0.000 1.072 445 K CA -1.994 54.048 56.287 -0.407 0.000 0.913 445 K CB 0.775 32.535 32.500 -1.233 0.000 1.067 445 K HN 0.287 nan 8.250 nan 0.000 0.479 446 P HA -0.026 nan 4.420 nan 0.000 0.271 446 P C -1.117 176.186 177.300 0.006 0.000 1.216 446 P CA -0.370 62.742 63.100 0.020 0.000 0.776 446 P CB 0.364 32.103 31.700 0.064 0.000 0.881 447 W N 3.191 124.434 121.300 -0.096 0.000 2.322 447 W HA 0.328 4.988 4.660 -0.000 0.000 0.328 447 W C 1.223 177.707 176.519 -0.059 0.000 1.395 447 W CA 2.198 59.487 57.345 -0.093 0.000 1.267 447 W CB -0.051 29.366 29.460 -0.072 0.000 1.259 447 W HN 0.802 nan 8.180 nan 0.000 0.560 448 G N 3.276 111.723 108.800 -0.588 0.000 2.195 448 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.224 448 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.224 448 G C -0.428 174.334 174.900 -0.231 0.000 0.990 448 G CA 0.196 45.013 45.100 -0.471 0.000 0.639 448 G HN 1.096 nan 8.290 nan 0.000 0.514 449 N N -1.469 117.137 118.700 -0.157 0.000 2.934 449 N HA 0.536 5.276 4.740 -0.000 0.000 0.253 449 N C -0.350 175.162 175.510 0.003 0.000 1.466 449 N CA -0.858 52.157 53.050 -0.059 0.000 0.858 449 N CB 0.252 38.740 38.487 0.002 0.000 1.459 449 N HN -0.145 nan 8.380 nan 0.000 0.532 450 N N -0.761 118.007 118.700 0.113 0.000 2.320 450 N HA 0.109 4.848 4.740 -0.000 0.000 0.237 450 N C -0.451 175.301 175.510 0.403 0.000 1.129 450 N CA 0.021 53.275 53.050 0.339 0.000 0.854 450 N CB -0.031 38.626 38.487 0.283 0.000 1.083 450 N HN 0.812 nan 8.380 nan 0.000 0.504 451 T N -2.351 112.369 114.554 0.276 0.000 2.816 451 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 451 T C 0.299 175.206 174.700 0.344 0.000 0.993 451 T CA -0.480 61.753 62.100 0.223 0.000 0.994 451 T CB 1.444 70.393 68.868 0.136 0.000 1.025 451 T HN -0.201 nan 8.240 nan 0.000 0.529 452 V N 2.332 122.375 119.914 0.215 0.000 2.407 452 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 452 V C -0.380 175.808 176.094 0.157 0.000 1.018 452 V CA -0.825 61.599 62.300 0.207 0.000 0.842 452 V CB 1.163 33.012 31.823 0.043 0.000 0.996 452 V HN 0.975 nan 8.190 nan 0.000 0.426 453 Q N 8.902 128.806 119.800 0.174 0.000 2.390 453 Q HA 0.386 4.726 4.340 -0.000 0.000 0.249 453 Q C -1.798 174.380 176.000 0.297 0.000 0.996 453 Q CA -1.906 54.020 55.803 0.204 0.000 0.899 453 Q CB 1.704 30.569 28.738 0.211 0.000 1.216 453 Q HN 0.415 nan 8.270 nan 0.000 0.465 454 P HA -0.026 nan 4.420 nan 0.000 0.231 454 P C -0.398 177.126 177.300 0.372 0.000 1.168 454 P CA 0.382 63.686 63.100 0.341 0.000 0.779 454 P CB 0.445 32.277 31.700 0.220 0.000 0.844 455 R N 2.211 122.846 120.500 0.225 0.000 2.370 455 R HA 0.229 4.569 4.340 -0.000 0.000 0.309 455 R C -1.958 174.182 176.300 -0.267 0.000 1.059 455 R CA -1.566 54.552 56.100 0.030 0.000 0.981 455 R CB -0.558 29.757 30.300 0.025 0.000 0.972 455 R HN 0.264 nan 8.270 nan 0.000 0.437 456 P HA 0.057 nan 4.420 nan 0.000 0.272 456 P C -0.378 176.355 177.300 -0.944 0.000 1.240 456 P CA -0.226 61.975 63.100 -1.498 0.000 0.791 456 P CB 1.021 32.285 31.700 -0.725 0.000 0.978 457 S N -1.039 113.937 115.700 -1.206 0.000 2.595 457 S HA 0.324 4.794 4.470 -0.000 0.000 0.281 457 S C 0.653 175.073 174.600 -0.299 0.000 1.117 457 S CA -0.427 57.516 58.200 -0.429 0.000 0.873 457 S CB 0.523 63.590 63.200 -0.222 0.000 1.108 457 S HN 0.397 nan 8.310 nan 0.000 0.477 458 H N 0.952 119.956 119.070 -0.110 0.000 2.521 458 H HA 0.009 4.565 4.556 -0.000 0.000 0.286 458 H C 2.109 177.319 175.328 -0.197 0.000 1.034 458 H CA 1.981 57.877 56.048 -0.254 0.000 1.278 458 H CB 0.009 29.731 29.762 -0.066 0.000 1.386 458 H HN 0.701 nan 8.280 nan 0.000 0.567 459 T N -3.197 111.389 114.554 0.053 0.000 3.055 459 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 459 T C 1.527 176.343 174.700 0.192 0.000 1.111 459 T CA 0.344 62.510 62.100 0.111 0.000 1.118 459 T CB -0.200 68.760 68.868 0.154 0.000 0.909 459 T HN 0.282 nan 8.240 nan 0.000 0.501 460 W N 2.270 123.501 121.300 -0.115 0.000 2.374 460 W HA 0.207 4.867 4.660 -0.000 0.000 0.288 460 W C 2.388 178.827 176.519 -0.133 0.000 1.218 460 W CA -0.139 57.158 57.345 -0.080 0.000 1.245 460 W CB -0.577 28.889 29.460 0.010 0.000 1.126 460 W HN 0.264 nan 8.180 nan 0.000 0.545 461 K N 0.506 120.906 120.400 0.001 0.000 2.211 461 K HA -0.175 4.144 4.320 -0.000 0.000 0.204 461 K C 1.770 178.307 176.600 -0.105 0.000 1.047 461 K CA 1.084 57.319 56.287 -0.086 0.000 0.935 461 K CB -0.447 31.983 32.500 -0.117 0.000 0.728 461 K HN 0.202 nan 8.250 nan 0.000 0.452 462 L N 0.021 121.214 121.223 -0.051 0.000 2.275 462 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 462 L C 2.218 179.046 176.870 -0.070 0.000 1.119 462 L CA 0.514 55.326 54.840 -0.047 0.000 0.790 462 L CB -0.257 41.789 42.059 -0.020 0.000 0.919 462 L HN 0.246 nan 8.230 nan 0.000 0.443 463 C N -0.521 118.721 119.300 -0.097 0.000 2.562 463 C HA 0.116 4.576 4.460 -0.000 0.000 0.266 463 C C 1.355 176.276 174.990 -0.114 0.000 1.382 463 C CA -0.400 58.550 59.018 -0.112 0.000 1.742 463 C CB -0.795 26.865 27.740 -0.133 0.000 1.812 463 C HN 0.288 nan 8.230 nan 0.000 0.559 464 M N 2.200 121.646 119.600 -0.256 0.000 2.288 464 M HA 0.283 4.763 4.480 -0.000 0.000 0.334 464 M C -2.427 173.726 176.300 -0.244 0.000 1.150 464 M CA -2.892 52.091 55.300 -0.529 0.000 1.118 464 M CB -0.090 31.759 32.600 -1.251 0.000 1.501 464 M HN -0.174 nan 8.290 nan 0.000 0.462 465 P HA -0.007 nan 4.420 nan 0.000 0.269 465 P C -0.206 177.210 177.300 0.194 0.000 1.252 465 P CA -0.112 62.887 63.100 -0.168 0.000 0.780 465 P CB -0.155 31.153 31.700 -0.653 0.000 0.829 466 N N 3.646 122.537 118.700 0.318 0.000 2.142 466 N HA -0.153 4.586 4.740 -0.000 0.000 0.282 466 N C 1.269 176.928 175.510 0.250 0.000 1.342 466 N CA 0.482 53.666 53.050 0.223 0.000 0.831 466 N CB 0.284 38.831 38.487 0.100 0.000 1.083 466 N HN 0.354 nan 8.380 nan 0.000 0.492 467 R N 3.005 123.662 120.500 0.260 0.000 2.148 467 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 467 R C 1.718 178.067 176.300 0.082 0.000 1.088 467 R CA 1.166 57.389 56.100 0.205 0.000 0.985 467 R CB 0.113 30.514 30.300 0.168 0.000 0.880 467 R HN 0.705 nan 8.270 nan 0.000 0.451 468 E N -0.577 119.644 120.200 0.035 0.000 2.112 468 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 468 E C 1.680 178.225 176.600 -0.092 0.000 0.979 468 E CA 0.808 57.197 56.400 -0.018 0.000 0.814 468 E CB 0.322 30.013 29.700 -0.015 0.000 0.762 468 E HN 0.126 nan 8.360 nan 0.000 0.460 469 V N 0.407 120.204 119.914 -0.195 0.000 2.358 469 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 469 V C 0.688 176.459 176.094 -0.538 0.000 1.047 469 V CA 1.428 63.459 62.300 -0.449 0.000 1.035 469 V CB -0.373 31.019 31.823 -0.720 0.000 0.658 469 V HN 0.292 nan 8.190 nan 0.000 0.452 470 Y N 0.186 120.497 120.300 0.018 0.000 2.793 470 Y HA 0.303 4.853 4.550 0.000 0.000 0.374 470 Y C 1.716 177.616 175.900 0.001 0.000 1.135 470 Y CA -0.239 57.860 58.100 -0.002 0.000 1.451 470 Y CB -0.131 38.312 38.460 -0.028 0.000 1.541 470 Y HN 0.187 nan 8.280 nan 0.000 0.546 471 S N -1.600 114.140 115.700 0.066 0.000 2.489 471 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 471 S C 0.873 175.495 174.600 0.038 0.000 0.995 471 S CA 0.566 58.791 58.200 0.040 0.000 0.934 471 S CB -0.334 62.872 63.200 0.010 0.000 0.771 471 S HN 0.451 nan 8.310 nan 0.000 0.522 472 T N -0.865 113.721 114.554 0.052 0.000 2.924 472 T HA 0.688 5.037 4.350 -0.000 0.000 0.291 472 T C -3.460 171.276 174.700 0.059 0.000 1.045 472 T CA -2.388 59.736 62.100 0.040 0.000 1.015 472 T CB 1.260 70.144 68.868 0.026 0.000 1.103 472 T HN -0.130 nan 8.240 nan 0.000 0.496 473 P HA 0.474 nan 4.420 nan 0.000 0.268 473 P C -0.974 176.330 177.300 0.006 0.000 1.205 473 P CA -0.246 62.852 63.100 -0.004 0.000 0.771 473 P CB 0.342 32.023 31.700 -0.033 0.000 0.858 474 A N 2.021 124.821 122.820 -0.033 0.000 2.350 474 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 474 A C -0.910 176.604 177.584 -0.116 0.000 1.132 474 A CA -0.461 51.560 52.037 -0.026 0.000 0.811 474 A CB 1.541 20.567 19.000 0.042 0.000 1.313 474 A HN 0.557 nan 8.150 nan 0.000 0.454 475 A N -0.083 122.690 122.820 -0.079 0.000 2.572 475 A HA 0.828 5.148 4.320 -0.000 0.000 0.295 475 A C -0.689 176.864 177.584 -0.053 0.000 1.072 475 A CA -0.450 51.521 52.037 -0.109 0.000 0.691 475 A CB 1.459 20.405 19.000 -0.090 0.000 1.291 475 A HN 0.969 nan 8.150 nan 0.000 0.404 476 T N 1.891 116.408 114.554 -0.062 0.000 2.965 476 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 476 T C -0.799 173.963 174.700 0.102 0.000 0.991 476 T CA 0.032 62.174 62.100 0.071 0.000 1.001 476 T CB 0.626 69.634 68.868 0.233 0.000 0.984 476 T HN 0.614 nan 8.240 nan 0.000 0.446 477 I N 3.007 123.624 120.570 0.078 0.000 2.331 477 I HA 0.585 4.754 4.170 -0.000 0.000 0.292 477 I C -0.351 175.830 176.117 0.107 0.000 0.998 477 I CA 0.224 61.568 61.300 0.074 0.000 1.267 477 I CB 0.563 38.571 38.000 0.013 0.000 1.386 477 I HN 0.519 nan 8.210 nan 0.000 0.476 478 S N 6.518 122.300 115.700 0.137 0.000 2.599 478 S HA 0.490 4.960 4.470 -0.000 0.000 0.287 478 S C -0.618 174.008 174.600 0.044 0.000 1.105 478 S CA -0.758 57.489 58.200 0.078 0.000 0.899 478 S CB 1.903 65.126 63.200 0.039 0.000 1.100 478 S HN 0.684 nan 8.310 nan 0.000 0.482 479 R N 0.175 120.683 120.500 0.013 0.000 2.623 479 R HA 0.235 4.575 4.340 -0.000 0.000 0.271 479 R C -0.839 175.471 176.300 0.016 0.000 1.043 479 R CA 0.223 56.327 56.100 0.007 0.000 1.083 479 R CB 0.105 30.404 30.300 -0.001 0.000 0.974 479 R HN 0.642 nan 8.270 nan 0.000 0.436 480 C N 5.097 124.413 119.300 0.026 0.000 2.801 480 C HA 0.485 4.945 4.460 -0.000 0.000 0.296 480 C C 0.447 175.460 174.990 0.037 0.000 1.054 480 C CA -0.352 58.699 59.018 0.055 0.000 1.442 480 C CB -0.307 27.501 27.740 0.114 0.000 1.860 480 C HN 0.980 nan 8.230 nan 0.000 0.459 481 G N 4.914 113.728 108.800 0.024 0.000 2.380 481 G HA2 0.451 4.410 3.960 -0.000 0.000 0.242 481 G HA3 0.451 4.410 3.960 -0.000 0.000 0.242 481 G C -0.597 174.312 174.900 0.014 0.000 1.298 481 G CA -0.111 45.000 45.100 0.017 0.000 0.878 481 G HN 0.842 nan 8.290 nan 0.000 0.542 482 L N 1.973 123.210 121.223 0.024 0.000 2.322 482 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 482 L C 0.342 177.226 176.870 0.024 0.000 1.014 482 L CA -0.725 54.128 54.840 0.022 0.000 0.815 482 L CB 1.772 43.882 42.059 0.085 0.000 1.247 482 L HN 0.606 nan 8.230 nan 0.000 0.421 483 D N 1.209 121.614 120.400 0.008 0.000 2.708 483 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 483 D C 1.148 177.454 176.300 0.010 0.000 1.146 483 D CA 1.006 55.013 54.000 0.012 0.000 0.662 483 D CB -0.298 40.521 40.800 0.031 0.000 1.059 483 D HN 0.620 nan 8.370 nan 0.000 0.428 484 S N -0.970 114.732 115.700 0.003 0.000 2.382 484 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 484 S C 2.126 176.727 174.600 0.001 0.000 1.027 484 S CA 1.084 59.286 58.200 0.004 0.000 0.991 484 S CB 0.041 63.241 63.200 -0.001 0.000 0.823 484 S HN 0.542 nan 8.310 nan 0.000 0.469 485 I N 1.641 122.208 120.570 -0.004 0.000 2.163 485 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 485 I C 2.727 178.844 176.117 -0.001 0.000 1.081 485 I CA 1.174 62.471 61.300 -0.005 0.000 1.353 485 I CB -0.522 37.472 38.000 -0.010 0.000 1.054 485 I HN 0.258 nan 8.210 nan 0.000 0.407 486 A N 0.584 123.405 122.820 0.002 0.000 1.902 486 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 486 A C 2.215 179.804 177.584 0.008 0.000 1.181 486 A CA 2.012 54.052 52.037 0.005 0.000 0.623 486 A CB -0.981 18.023 19.000 0.008 0.000 0.818 486 A HN 0.398 nan 8.150 nan 0.000 0.443 487 V N -3.353 116.568 119.914 0.012 0.000 3.646 487 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 487 V C 0.458 176.559 176.094 0.011 0.000 1.274 487 V CA 0.875 63.183 62.300 0.014 0.000 1.164 487 V CB -0.811 31.024 31.823 0.021 0.000 0.926 487 V HN 0.486 nan 8.190 nan 0.000 0.442 488 D N 1.448 121.852 120.400 0.007 0.000 2.686 488 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 488 D C 1.316 177.619 176.300 0.005 0.000 1.160 488 D CA 1.545 55.547 54.000 0.004 0.000 0.645 488 D CB -1.441 39.361 40.800 0.004 0.000 1.039 488 D HN 1.482 nan 8.370 nan 0.000 0.423 489 G N -1.281 107.523 108.800 0.006 0.000 2.179 489 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.257 489 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.257 489 G C 0.567 175.472 174.900 0.009 0.000 1.010 489 G CA 0.656 45.760 45.100 0.007 0.000 0.736 489 G HN 1.490 nan 8.290 nan 0.000 0.513 490 A N 0.202 123.030 122.820 0.012 0.000 2.573 490 A HA 0.471 4.790 4.320 -0.000 0.000 0.250 490 A C 0.160 177.754 177.584 0.016 0.000 1.049 490 A CA 0.434 52.480 52.037 0.014 0.000 0.767 490 A CB 0.262 19.273 19.000 0.018 0.000 0.965 490 A HN 0.218 nan 8.150 nan 0.000 0.514 491 P HA -0.179 nan 4.420 nan 0.000 0.217 491 P C 1.271 178.582 177.300 0.018 0.000 1.148 491 P CA 1.967 65.075 63.100 0.014 0.000 0.834 491 P CB 0.066 31.773 31.700 0.012 0.000 0.783 492 S N -2.070 113.643 115.700 0.022 0.000 2.710 492 S HA 0.147 4.617 4.470 -0.000 0.000 0.224 492 S C 1.142 175.764 174.600 0.037 0.000 0.948 492 S CA -0.147 58.069 58.200 0.028 0.000 0.949 492 S CB -0.493 62.724 63.200 0.028 0.000 0.778 492 S HN -0.004 nan 8.310 nan 0.000 0.498 493 R N 1.039 121.560 120.500 0.035 0.000 2.613 493 R HA 0.408 4.748 4.340 -0.000 0.000 0.361 493 R C -0.533 175.794 176.300 0.043 0.000 1.072 493 R CA -0.068 56.060 56.100 0.047 0.000 1.089 493 R CB 0.347 30.673 30.300 0.043 0.000 1.343 493 R HN 0.276 nan 8.270 nan 0.000 0.571 494 S N 1.229 116.946 115.700 0.029 0.000 2.549 494 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 494 S C 0.576 175.173 174.600 -0.004 0.000 1.115 494 S CA -0.724 57.486 58.200 0.017 0.000 1.059 494 S CB 1.724 64.930 63.200 0.010 0.000 1.046 494 S HN 0.288 nan 8.310 nan 0.000 0.506 495 I N -0.885 119.665 120.570 -0.033 0.000 3.654 495 I HA 0.723 4.893 4.170 -0.000 0.000 0.278 495 I C -1.047 175.024 176.117 -0.077 0.000 1.193 495 I CA -1.040 60.186 61.300 -0.123 0.000 1.087 495 I CB 1.102 38.891 38.000 -0.351 0.000 1.372 495 I HN 0.249 nan 8.210 nan 0.000 0.507 496 D N 0.718 121.051 120.400 -0.112 0.000 2.252 496 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 496 D C -1.560 174.696 176.300 -0.074 0.000 1.009 496 D CA -0.068 53.897 54.000 -0.059 0.000 0.870 496 D CB 2.257 43.024 40.800 -0.054 0.000 1.251 496 D HN 0.646 nan 8.370 nan 0.000 0.460 497 C N 3.109 122.388 119.300 -0.036 0.000 2.364 497 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 497 C C -0.409 174.559 174.990 -0.035 0.000 1.234 497 C CA -0.691 58.230 59.018 -0.162 0.000 1.417 497 C CB -0.196 27.469 27.740 -0.126 0.000 2.101 497 C HN 0.650 nan 8.230 nan 0.000 0.466 498 M N 6.425 125.911 119.600 -0.190 0.000 2.129 498 M HA 0.510 4.989 4.480 -0.000 0.000 0.348 498 M C -0.960 175.100 176.300 -0.400 0.000 1.116 498 M CA -0.636 54.554 55.300 -0.184 0.000 1.022 498 M CB 0.999 33.505 32.600 -0.158 0.000 1.599 498 M HN 0.764 nan 8.290 nan 0.000 0.449 499 L N 7.299 128.121 121.223 -0.668 0.000 2.319 499 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 499 L C -1.194 175.351 176.870 -0.543 0.000 1.099 499 L CA 0.317 54.604 54.840 -0.922 0.000 0.828 499 L CB 0.404 41.527 42.059 -1.559 0.000 1.150 499 L HN 0.646 nan 8.230 nan 0.000 0.442 500 I N 6.355 126.643 120.570 -0.469 0.000 2.404 500 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 500 I C -0.483 175.419 176.117 -0.359 0.000 0.992 500 I CA -0.535 60.567 61.300 -0.330 0.000 1.149 500 I CB 1.529 39.391 38.000 -0.229 0.000 1.315 500 I HN 0.474 nan 8.210 nan 0.000 0.446 501 I N 6.300 126.662 120.570 -0.346 0.000 2.362 501 I HA 0.291 4.460 4.170 -0.000 0.000 0.289 501 I C -0.040 175.924 176.117 -0.254 0.000 0.994 501 I CA -0.371 60.675 61.300 -0.422 0.000 1.158 501 I CB 0.961 38.539 38.000 -0.703 0.000 1.315 501 I HN 0.618 nan 8.210 nan 0.000 0.451 502 N N 3.316 121.913 118.700 -0.173 0.000 2.725 502 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 502 N C -0.010 175.471 175.510 -0.049 0.000 1.103 502 N CA 0.764 53.779 53.050 -0.058 0.000 0.707 502 N CB -1.009 37.482 38.487 0.007 0.000 1.043 502 N HN 0.613 nan 8.380 nan 0.000 0.553 503 K N 1.179 121.536 120.400 -0.071 0.000 2.416 503 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 503 K C -2.260 174.319 176.600 -0.036 0.000 1.037 503 K CA -1.132 55.123 56.287 -0.052 0.000 0.995 503 K CB 0.592 33.053 32.500 -0.065 0.000 0.938 503 K HN -0.107 nan 8.250 nan 0.000 0.475 504 P HA 0.027 nan 4.420 nan 0.000 0.265 504 P C -1.433 175.854 177.300 -0.021 0.000 1.193 504 P CA 0.087 63.173 63.100 -0.023 0.000 0.765 504 P CB 0.677 32.365 31.700 -0.020 0.000 0.823 505 K N 2.419 122.807 120.400 -0.019 0.000 2.553 505 K HA 0.561 4.881 4.320 -0.000 0.000 0.250 505 K C 0.498 177.086 176.600 -0.019 0.000 0.953 505 K CA 0.207 56.483 56.287 -0.019 0.000 0.800 505 K CB 1.126 33.614 32.500 -0.021 0.000 1.243 505 K HN 0.583 nan 8.250 nan 0.000 0.435 506 G N 1.680 110.469 108.800 -0.018 0.000 2.634 506 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.309 506 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.309 506 G C 0.496 175.386 174.900 -0.017 0.000 1.265 506 G CA 0.693 45.782 45.100 -0.018 0.000 0.998 506 G HN 1.300 nan 8.290 nan 0.000 0.551 507 V N -1.593 118.312 119.914 -0.016 0.000 3.342 507 V HA 0.743 4.863 4.120 -0.000 0.000 0.322 507 V C 1.319 177.406 176.094 -0.012 0.000 1.370 507 V CA 0.808 63.100 62.300 -0.014 0.000 1.170 507 V CB -0.352 31.465 31.823 -0.010 0.000 1.101 507 V HN 2.152 nan 8.190 nan 0.000 0.442 508 A N 0.742 123.556 122.820 -0.009 0.000 2.511 508 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 508 A C 1.358 178.928 177.584 -0.025 0.000 1.069 508 A CA 0.924 52.967 52.037 0.009 0.000 0.763 508 A CB 0.166 19.178 19.000 0.019 0.000 1.001 508 A HN 0.477 nan 8.150 nan 0.000 0.498 509 T N 1.188 115.713 114.554 -0.050 0.000 2.937 509 T HA 0.110 4.460 4.350 -0.000 0.000 0.260 509 T C -0.273 174.170 174.700 -0.430 0.000 1.051 509 T CA 1.505 63.443 62.100 -0.270 0.000 1.141 509 T CB -0.244 68.405 68.868 -0.365 0.000 0.879 509 T HN 0.576 nan 8.240 nan 0.000 0.459 510 Y N 1.060 121.431 120.300 0.118 0.000 2.499 510 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 510 Y C 0.225 176.221 175.900 0.160 0.000 0.987 510 Y CA -1.571 56.592 58.100 0.104 0.000 1.044 510 Y CB 1.749 40.262 38.460 0.088 0.000 1.245 510 Y HN -0.082 nan 8.280 nan 0.000 0.461 511 T N 0.561 115.247 114.554 0.220 0.000 2.909 511 T HA 0.816 5.165 4.350 -0.000 0.000 0.299 511 T C -1.373 173.338 174.700 0.019 0.000 1.073 511 T CA -0.859 61.322 62.100 0.135 0.000 0.999 511 T CB 1.206 70.085 68.868 0.018 0.000 1.098 511 T HN 0.542 nan 8.240 nan 0.000 0.477 512 L N 2.280 123.516 121.223 0.022 0.000 2.376 512 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 512 L C -0.361 176.359 176.870 -0.250 0.000 0.987 512 L CA -0.770 53.962 54.840 -0.180 0.000 0.828 512 L CB 2.321 44.322 42.059 -0.096 0.000 1.249 512 L HN 0.816 nan 8.230 nan 0.000 0.409 513 T N 2.627 116.954 114.554 -0.378 0.000 2.779 513 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 513 T C -0.541 173.849 174.700 -0.516 0.000 0.987 513 T CA -0.283 61.640 62.100 -0.295 0.000 0.966 513 T CB 0.724 69.478 68.868 -0.190 0.000 0.933 513 T HN 0.083 nan 8.240 nan 0.000 0.442 514 F N 2.819 122.672 119.950 -0.161 0.000 2.350 514 F HA 0.461 4.987 4.527 -0.000 0.000 0.365 514 F C 0.876 176.366 175.800 -0.516 0.000 1.122 514 F CA -0.923 56.855 58.000 -0.369 0.000 1.139 514 F CB 0.745 39.585 39.000 -0.268 0.000 1.220 514 F HN 0.251 nan 8.300 nan 0.000 0.499 515 R N 4.152 124.381 120.500 -0.451 0.000 2.265 515 R HA 0.499 4.839 4.340 -0.000 0.000 0.328 515 R C -1.574 174.398 176.300 -0.547 0.000 0.969 515 R CA -0.502 55.376 56.100 -0.370 0.000 0.832 515 R CB 0.496 30.672 30.300 -0.207 0.000 1.139 515 R HN 0.399 nan 8.270 nan 0.000 0.457 516 F N 5.675 125.407 119.950 -0.364 0.000 2.410 516 F HA 0.427 4.954 4.527 -0.000 0.000 0.349 516 F C -0.059 175.591 175.800 -0.250 0.000 1.117 516 F CA -0.460 57.313 58.000 -0.377 0.000 1.104 516 F CB 0.999 39.676 39.000 -0.538 0.000 1.122 516 F HN 0.218 nan 8.300 nan 0.000 0.483 517 L N 2.554 123.691 121.223 -0.143 0.000 2.359 517 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 517 L C -0.346 176.432 176.870 -0.154 0.000 1.026 517 L CA -1.172 53.632 54.840 -0.060 0.000 0.828 517 L CB 1.827 43.857 42.059 -0.049 0.000 1.406 517 L HN 0.543 nan 8.230 nan 0.000 0.413 518 N N 0.627 119.327 118.700 0.001 0.000 2.758 518 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 518 N C 0.423 175.926 175.510 -0.012 0.000 1.076 518 N CA 0.768 53.821 53.050 0.005 0.000 0.696 518 N CB -1.320 37.152 38.487 -0.025 0.000 0.979 518 N HN 0.537 nan 8.380 nan 0.000 0.550 519 F N 1.361 121.352 119.950 0.069 0.000 2.269 519 F HA -0.126 4.401 4.527 -0.000 0.000 0.301 519 F C 2.266 178.099 175.800 0.054 0.000 1.082 519 F CA 1.433 59.478 58.000 0.074 0.000 1.360 519 F CB -0.139 38.903 39.000 0.071 0.000 1.041 519 F HN 0.321 nan 8.300 nan 0.000 0.512 520 N N 1.316 120.144 118.700 0.212 0.000 2.519 520 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 520 N C 1.321 176.884 175.510 0.088 0.000 1.062 520 N CA 0.893 54.019 53.050 0.128 0.000 0.910 520 N CB -0.577 37.967 38.487 0.095 0.000 0.958 520 N HN 0.340 nan 8.380 nan 0.000 0.445 521 R N -0.015 120.531 120.500 0.076 0.000 2.276 521 R HA 0.237 4.577 4.340 -0.000 0.000 0.203 521 R C 0.471 176.804 176.300 0.056 0.000 1.017 521 R CA -0.076 56.054 56.100 0.050 0.000 1.010 521 R CB 0.058 30.375 30.300 0.028 0.000 0.900 521 R HN 0.210 nan 8.270 nan 0.000 0.469 522 L N 1.445 122.718 121.223 0.083 0.000 2.456 522 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 522 L C 1.576 178.488 176.870 0.070 0.000 1.189 522 L CA -0.076 54.817 54.840 0.088 0.000 0.846 522 L CB 1.184 43.325 42.059 0.137 0.000 1.111 522 L HN 0.141 nan 8.230 nan 0.000 0.475 523 S N 0.306 116.040 115.700 0.057 0.000 2.496 523 S HA 0.249 4.719 4.470 -0.000 0.000 0.224 523 S C 0.666 175.292 174.600 0.043 0.000 0.996 523 S CA 0.192 58.418 58.200 0.044 0.000 0.927 523 S CB 0.189 63.411 63.200 0.035 0.000 0.774 523 S HN 0.923 nan 8.310 nan 0.000 0.524 524 G N -0.408 108.423 108.800 0.053 0.000 2.341 524 G HA2 0.472 4.432 3.960 -0.000 0.000 0.299 524 G HA3 0.472 4.432 3.960 -0.000 0.000 0.299 524 G C -0.412 174.522 174.900 0.057 0.000 1.274 524 G CA -0.478 44.649 45.100 0.046 0.000 0.853 524 G HN 0.516 nan 8.290 nan 0.000 0.493 525 G N -0.356 108.469 108.800 0.042 0.000 2.305 525 G HA2 0.491 4.450 3.960 -0.000 0.000 0.243 525 G HA3 0.491 4.450 3.960 -0.000 0.000 0.243 525 G C -0.180 174.757 174.900 0.062 0.000 1.288 525 G CA 1.018 46.144 45.100 0.044 0.000 0.901 525 G HN 0.814 nan 8.290 nan 0.000 0.516 526 T N 2.617 117.225 114.554 0.091 0.000 2.952 526 T HA 0.311 4.661 4.350 -0.000 0.000 0.305 526 T C 0.168 174.953 174.700 0.142 0.000 1.064 526 T CA -0.573 61.594 62.100 0.112 0.000 1.008 526 T CB 1.512 70.464 68.868 0.139 0.000 1.078 526 T HN 0.408 nan 8.240 nan 0.000 0.459 527 L N 2.717 124.010 121.223 0.117 0.000 2.513 527 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 527 L C 0.182 177.171 176.870 0.199 0.000 1.187 527 L CA -0.212 54.708 54.840 0.133 0.000 0.895 527 L CB 0.010 42.117 42.059 0.081 0.000 1.147 527 L HN 0.618 nan 8.230 nan 0.000 0.483 528 F N 5.314 125.315 119.950 0.084 0.000 2.661 528 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 528 F C 0.570 176.429 175.800 0.098 0.000 1.244 528 F CA -0.329 57.739 58.000 0.113 0.000 1.290 528 F CB -0.272 38.812 39.000 0.141 0.000 1.677 528 F HN 0.309 nan 8.300 nan 0.000 0.649 529 K N 3.802 124.133 120.400 -0.114 0.000 2.530 529 K HA 0.220 4.540 4.320 -0.000 0.000 0.230 529 K C -0.022 176.485 176.600 -0.155 0.000 1.002 529 K CA -0.461 55.754 56.287 -0.120 0.000 1.014 529 K CB 0.484 32.968 32.500 -0.028 0.000 1.286 529 K HN 0.480 nan 8.250 nan 0.000 0.480 530 T N 0.347 114.761 114.554 -0.233 0.000 2.860 530 T HA 0.136 4.486 4.350 -0.000 0.000 0.299 530 T C 0.344 175.030 174.700 -0.024 0.000 1.045 530 T CA -0.522 61.508 62.100 -0.117 0.000 1.071 530 T CB 0.731 69.593 68.868 -0.010 0.000 0.985 530 T HN 0.365 nan 8.240 nan 0.000 0.537 531 D N 0.561 120.966 120.400 0.008 0.000 2.354 531 D HA 0.186 4.826 4.640 -0.000 0.000 0.238 531 D C 0.067 176.389 176.300 0.037 0.000 1.250 531 D CA -0.442 53.566 54.000 0.013 0.000 0.911 531 D CB 0.345 41.153 40.800 0.013 0.000 1.163 531 D HN 0.450 nan 8.370 nan 0.000 0.456 532 V N 1.829 121.753 119.914 0.017 0.000 2.479 532 V HA 0.080 4.199 4.120 -0.000 0.000 0.281 532 V C 0.373 176.486 176.094 0.032 0.000 1.031 532 V CA -0.014 62.306 62.300 0.033 0.000 1.038 532 V CB -0.165 31.666 31.823 0.014 0.000 0.981 532 V HN 0.206 nan 8.190 nan 0.000 0.478 533 L N 5.061 126.326 121.223 0.071 0.000 2.325 533 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 533 L C 0.115 176.947 176.870 -0.063 0.000 1.023 533 L CA -0.266 54.569 54.840 -0.009 0.000 0.811 533 L CB 1.916 44.068 42.059 0.155 0.000 1.249 533 L HN 0.541 nan 8.230 nan 0.000 0.431 534 T N 1.900 116.272 114.554 -0.303 0.000 2.848 534 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 534 T C -0.865 173.520 174.700 -0.525 0.000 0.995 534 T CA -0.402 61.565 62.100 -0.220 0.000 0.970 534 T CB 1.230 70.034 68.868 -0.106 0.000 0.976 534 T HN 0.158 nan 8.240 nan 0.000 0.441 535 F N 0.438 120.450 119.950 0.102 0.000 2.629 535 F HA 0.735 5.262 4.527 -0.000 0.000 0.316 535 F C 0.366 176.187 175.800 0.036 0.000 1.081 535 F CA -0.876 57.171 58.000 0.079 0.000 0.954 535 F CB 2.433 41.493 39.000 0.102 0.000 1.337 535 F HN 0.344 nan 8.300 nan 0.000 0.474 536 T N 0.929 115.627 114.554 0.239 0.000 2.916 536 T HA 0.622 4.972 4.350 -0.000 0.000 0.298 536 T C -1.754 173.036 174.700 0.150 0.000 1.031 536 T CA -0.765 61.382 62.100 0.079 0.000 0.993 536 T CB 1.625 70.525 68.868 0.053 0.000 1.045 536 T HN 0.546 nan 8.240 nan 0.000 0.454 537 Y N -0.912 119.427 120.300 0.066 0.000 2.625 537 Y HA 0.760 5.310 4.550 -0.000 0.000 0.338 537 Y C -1.062 174.933 175.900 0.158 0.000 1.123 537 Y CA -1.678 56.483 58.100 0.101 0.000 1.046 537 Y CB 0.259 38.655 38.460 -0.108 0.000 1.299 537 Y HN 0.334 nan 8.280 nan 0.000 0.464 538 V N 2.792 123.034 119.914 0.546 0.000 2.521 538 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 538 V C 0.983 177.308 176.094 0.384 0.000 1.034 538 V CA 0.342 62.837 62.300 0.325 0.000 1.045 538 V CB 0.340 32.266 31.823 0.171 0.000 0.974 538 V HN 1.038 nan 8.190 nan 0.000 0.480 539 G N 3.224 112.125 108.800 0.169 0.000 2.527 539 G HA2 0.356 4.316 3.960 -0.000 0.000 0.248 539 G HA3 0.356 4.316 3.960 -0.000 0.000 0.248 539 G C -0.118 174.837 174.900 0.092 0.000 1.231 539 G CA -0.218 44.955 45.100 0.121 0.000 0.838 539 G HN 0.772 nan 8.290 nan 0.000 0.570 540 E N 0.302 120.527 120.200 0.042 0.000 2.392 540 E HA 0.067 4.417 4.350 -0.000 0.000 0.259 540 E C 0.316 176.928 176.600 0.020 0.000 1.108 540 E CA -0.351 56.066 56.400 0.027 0.000 0.916 540 E CB 0.399 30.070 29.700 -0.049 0.000 0.989 540 E HN 0.398 nan 8.360 nan 0.000 0.432 541 N N 2.547 121.268 118.700 0.035 0.000 2.524 541 N HA 0.070 4.810 4.740 -0.000 0.000 0.283 541 N C -0.169 175.354 175.510 0.023 0.000 1.142 541 N CA -0.400 52.664 53.050 0.024 0.000 0.984 541 N CB 1.058 39.561 38.487 0.026 0.000 1.155 541 N HN 0.502 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.808 119.800 0.013 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 542 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481