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_A 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 0.000 177.581 177.584 -0.005 0.000 1.274 360 A CA 0.000 52.045 52.037 0.013 0.000 0.836 360 A CB 0.000 19.004 19.000 0.006 0.000 0.831 361 A N 2.998 125.813 122.820 -0.008 0.000 2.606 361 A HA 1.005 5.325 4.320 -0.000 0.000 0.293 361 A C -3.073 174.493 177.584 -0.031 0.000 1.082 361 A CA -1.225 50.795 52.037 -0.028 0.000 0.685 361 A CB 1.109 20.091 19.000 -0.030 0.000 1.284 361 A HN 0.817 nan 8.150 nan 0.000 0.408 362 P HA 0.597 nan 4.420 nan 0.000 0.276 362 P C -0.884 176.387 177.300 -0.048 0.000 1.252 362 P CA -0.240 62.833 63.100 -0.046 0.000 0.802 362 P CB 1.185 32.856 31.700 -0.049 0.000 1.035 363 I N -0.496 120.035 120.570 -0.066 0.000 2.787 363 I HA 0.233 4.402 4.170 -0.000 0.000 0.294 363 I C -1.641 174.386 176.117 -0.150 0.000 1.365 363 I CA -0.291 60.956 61.300 -0.088 0.000 1.029 363 I CB 2.423 40.392 38.000 -0.053 0.000 1.313 363 I HN 0.266 nan 8.210 nan 0.000 0.431 364 T N 7.719 122.140 114.554 -0.221 0.000 2.812 364 T HA 0.592 4.941 4.350 -0.000 0.000 0.282 364 T C -0.366 174.069 174.700 -0.442 0.000 0.990 364 T CA -0.382 61.529 62.100 -0.315 0.000 0.960 364 T CB 1.349 69.980 68.868 -0.394 0.000 0.948 364 T HN 0.345 nan 8.240 nan 0.000 0.438 365 L N 4.710 125.658 121.223 -0.458 0.000 2.317 365 L HA 0.818 5.157 4.340 -0.000 0.000 0.281 365 L C -0.584 175.889 176.870 -0.661 0.000 1.024 365 L CA -0.868 53.539 54.840 -0.723 0.000 0.810 365 L CB 1.188 42.809 42.059 -0.730 0.000 1.240 365 L HN 0.697 nan 8.230 nan 0.000 0.427 366 W N 1.109 121.674 121.300 -1.225 0.000 2.937 366 W HA 0.322 4.981 4.660 -0.001 0.000 0.360 366 W C 0.187 176.315 176.519 -0.652 0.000 1.215 366 W CA -0.694 56.133 57.345 -0.864 0.000 1.183 366 W CB 0.496 29.678 29.460 -0.464 0.000 1.458 366 W HN 0.475 nan 8.180 nan 0.000 0.574 367 T N -0.375 113.994 114.554 -0.308 0.000 3.088 367 T HA 0.423 4.772 4.350 -0.000 0.000 0.259 367 T C 1.076 175.399 174.700 -0.627 0.000 1.122 367 T CA 1.147 63.110 62.100 -0.229 0.000 1.095 367 T CB -0.673 68.135 68.868 -0.099 0.000 0.930 367 T HN 2.012 nan 8.240 nan 0.000 0.508 368 G N 2.125 109.990 108.800 -1.559 0.000 2.795 368 G HA2 0.002 3.962 3.960 -0.000 0.000 0.664 368 G HA3 0.002 3.962 3.960 -0.000 0.000 0.664 368 G C -3.090 171.321 174.900 -0.816 0.000 1.381 368 G CA -0.725 43.351 45.100 -1.706 0.000 0.853 368 G HN 0.459 nan 8.290 nan 0.000 0.545 369 P HA 0.460 nan 4.420 nan 0.000 0.276 369 P C 0.803 178.011 177.300 -0.154 0.000 1.252 369 P CA 1.310 64.272 63.100 -0.230 0.000 0.802 369 P CB 0.637 32.237 31.700 -0.167 0.000 1.035 370 G N 0.911 109.640 108.800 -0.119 0.000 2.386 370 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.295 370 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.295 370 G C -1.953 172.909 174.900 -0.063 0.000 0.979 370 G CA -0.561 44.488 45.100 -0.085 0.000 1.193 370 G HN 0.517 nan 8.290 nan 0.000 0.508 371 P HA 0.330 nan 4.420 nan 0.000 0.272 371 P C 0.872 178.152 177.300 -0.033 0.000 1.223 371 P CA 0.306 63.386 63.100 -0.034 0.000 0.784 371 P CB 1.006 32.699 31.700 -0.011 0.000 0.923 372 S N 1.923 117.607 115.700 -0.026 0.000 2.634 372 S HA 0.192 4.662 4.470 -0.000 0.000 0.254 372 S C 0.694 175.258 174.600 -0.060 0.000 1.299 372 S CA -0.676 57.508 58.200 -0.027 0.000 0.974 372 S CB -0.208 62.992 63.200 -0.001 0.000 1.001 372 S HN 0.351 nan 8.310 nan 0.000 0.584 373 I N 2.731 123.250 120.570 -0.086 0.000 2.372 373 I HA 0.121 4.291 4.170 -0.000 0.000 0.298 373 I C 0.520 176.429 176.117 -0.347 0.000 1.137 373 I CA -0.330 60.866 61.300 -0.173 0.000 1.314 373 I CB -0.644 37.263 38.000 -0.155 0.000 1.444 373 I HN 0.677 nan 8.210 nan 0.000 0.541 374 N N 3.996 122.497 118.700 -0.333 0.000 2.177 374 N HA 0.107 4.847 4.740 -0.000 0.000 0.218 374 N C 0.201 175.472 175.510 -0.398 0.000 1.182 374 N CA -0.263 52.585 53.050 -0.335 0.000 0.882 374 N CB 0.871 39.329 38.487 -0.048 0.000 1.052 374 N HN 0.448 nan 8.380 nan 0.000 0.519 375 G N 0.344 108.862 108.800 -0.470 0.000 2.468 375 G HA2 0.564 4.524 3.960 -0.000 0.000 0.315 375 G HA3 0.564 4.524 3.960 -0.000 0.000 0.315 375 G C -1.453 173.179 174.900 -0.446 0.000 1.203 375 G CA -0.466 44.483 45.100 -0.252 0.000 0.962 375 G HN 0.099 nan 8.290 nan 0.000 0.476 376 F N 1.900 121.827 119.950 -0.038 0.000 2.458 376 F HA 0.561 5.088 4.527 -0.000 0.000 0.336 376 F C 0.367 176.117 175.800 -0.083 0.000 1.114 376 F CA -0.839 57.121 58.000 -0.067 0.000 0.987 376 F CB 2.259 41.235 39.000 -0.040 0.000 1.130 376 F HN 0.154 nan 8.300 nan 0.000 0.458 377 I N 2.832 123.421 120.570 0.031 0.000 2.418 377 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 377 I C -0.497 175.636 176.117 0.027 0.000 1.008 377 I CA -0.893 60.398 61.300 -0.014 0.000 1.104 377 I CB 1.472 39.374 38.000 -0.164 0.000 1.264 377 I HN 0.703 nan 8.210 nan 0.000 0.438 378 N N 4.753 123.474 118.700 0.036 0.000 2.725 378 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 378 N C -0.493 175.038 175.510 0.036 0.000 1.031 378 N CA 0.543 53.609 53.050 0.027 0.000 0.720 378 N CB -0.879 37.619 38.487 0.019 0.000 0.930 378 N HN 0.720 nan 8.380 nan 0.000 0.543 379 D N -2.964 117.463 120.400 0.046 0.000 3.070 379 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 379 D C -0.469 175.920 176.300 0.149 0.000 1.176 379 D CA 1.764 55.776 54.000 0.020 0.000 0.924 379 D CB -1.335 39.434 40.800 -0.052 0.000 1.124 379 D HN 0.501 nan 8.370 nan 0.000 0.411 380 T N 1.446 116.112 114.554 0.186 0.000 2.767 380 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 380 T C -2.460 172.343 174.700 0.172 0.000 0.973 380 T CA -1.280 60.920 62.100 0.167 0.000 0.996 380 T CB 2.249 71.157 68.868 0.066 0.000 0.927 380 T HN -0.146 nan 8.240 nan 0.000 0.456 381 P HA 0.201 nan 4.420 nan 0.000 0.276 381 P C 0.621 177.798 177.300 -0.205 0.000 1.264 381 P CA -0.300 62.646 63.100 -0.256 0.000 0.769 381 P CB 0.613 32.192 31.700 -0.201 0.000 0.840 382 V N 1.440 121.174 119.914 -0.301 0.000 3.485 382 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 382 V C 0.401 176.344 176.094 -0.253 0.000 1.495 382 V CA 0.268 62.398 62.300 -0.282 0.000 1.018 382 V CB -0.264 31.229 31.823 -0.549 0.000 0.818 382 V HN 0.208 nan 8.190 nan 0.000 0.436 383 I N 0.994 121.425 120.570 -0.232 0.000 2.607 383 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 383 I C -0.544 175.544 176.117 -0.048 0.000 1.129 383 I CA -0.713 60.550 61.300 -0.062 0.000 1.042 383 I CB 2.634 40.643 38.000 0.016 0.000 1.242 383 I HN -0.009 nan 8.210 nan 0.000 0.421 384 R N 4.029 124.532 120.500 0.004 0.000 2.221 384 R HA 0.508 4.847 4.340 -0.000 0.000 0.327 384 R C -1.275 175.028 176.300 0.005 0.000 1.033 384 R CA -0.405 55.683 56.100 -0.020 0.000 0.887 384 R CB 0.871 31.156 30.300 -0.026 0.000 1.057 384 R HN 0.557 nan 8.270 nan 0.000 0.455 385 C N 4.474 123.756 119.300 -0.030 0.000 2.293 385 C HA 0.301 4.761 4.460 -0.000 0.000 0.323 385 C C -0.303 174.580 174.990 -0.179 0.000 1.240 385 C CA -1.119 57.800 59.018 -0.165 0.000 1.497 385 C CB -0.512 27.229 27.740 0.002 0.000 2.171 385 C HN 0.713 nan 8.230 nan 0.000 0.465 386 F N 4.775 124.484 119.950 -0.401 0.000 2.411 386 F HA 0.736 5.263 4.527 -0.000 0.000 0.355 386 F C -0.318 175.321 175.800 -0.268 0.000 1.117 386 F CA -0.611 57.227 58.000 -0.270 0.000 1.139 386 F CB 0.200 39.063 39.000 -0.229 0.000 1.120 386 F HN 0.490 nan 8.300 nan 0.000 0.493 387 I N 6.793 126.932 120.570 -0.718 0.000 2.499 387 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 387 I C -1.294 174.628 176.117 -0.325 0.000 1.048 387 I CA -0.678 60.413 61.300 -0.349 0.000 1.062 387 I CB 1.904 39.946 38.000 0.070 0.000 1.238 387 I HN 0.606 nan 8.210 nan 0.000 0.426 388 C N 7.734 126.934 119.300 -0.167 0.000 2.396 388 C HA 0.637 5.097 4.460 -0.000 0.000 0.321 388 C C -0.717 174.329 174.990 0.094 0.000 1.233 388 C CA -0.502 58.509 59.018 -0.012 0.000 1.440 388 C CB 0.405 28.162 27.740 0.028 0.000 2.110 388 C HN 0.698 nan 8.230 nan 0.000 0.473 389 L N 6.169 127.438 121.223 0.077 0.000 2.295 389 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 389 L C 0.085 176.908 176.870 -0.078 0.000 1.018 389 L CA 0.138 55.007 54.840 0.049 0.000 0.841 389 L CB 1.547 43.688 42.059 0.137 0.000 1.218 389 L HN 0.627 nan 8.230 nan 0.000 0.424 390 T N 2.223 116.722 114.554 -0.091 0.000 2.772 390 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 390 T C -0.195 174.432 174.700 -0.121 0.000 0.994 390 T CA -0.532 61.499 62.100 -0.116 0.000 0.951 390 T CB 1.331 70.141 68.868 -0.095 0.000 0.933 390 T HN 0.320 nan 8.240 nan 0.000 0.447 391 R N 3.344 123.776 120.500 -0.114 0.000 2.229 391 R HA 0.386 4.726 4.340 -0.000 0.000 0.328 391 R C -0.333 175.924 176.300 -0.071 0.000 1.009 391 R CA -0.191 55.851 56.100 -0.097 0.000 0.864 391 R CB 0.150 30.403 30.300 -0.079 0.000 1.085 391 R HN 0.533 nan 8.270 nan 0.000 0.453 392 D N 1.161 121.524 120.400 -0.062 0.000 2.384 392 D HA 0.060 4.699 4.640 -0.000 0.000 0.257 392 D C 0.990 177.270 176.300 -0.034 0.000 1.226 392 D CA 0.534 54.508 54.000 -0.044 0.000 1.129 392 D CB 0.360 41.137 40.800 -0.039 0.000 1.197 392 D HN 0.549 nan 8.370 nan 0.000 0.571 393 S N 0.067 115.751 115.700 -0.026 0.000 2.356 393 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 393 S C 1.431 176.025 174.600 -0.009 0.000 1.032 393 S CA 1.902 60.092 58.200 -0.017 0.000 1.005 393 S CB -0.082 63.110 63.200 -0.014 0.000 0.867 393 S HN 0.402 nan 8.310 nan 0.000 0.449 394 N N -0.640 118.055 118.700 -0.009 0.000 2.372 394 N HA 0.312 5.052 4.740 -0.000 0.000 0.242 394 N C -0.253 175.259 175.510 0.003 0.000 1.124 394 N CA -0.075 52.977 53.050 0.004 0.000 0.824 394 N CB 0.253 38.745 38.487 0.009 0.000 1.468 394 N HN 0.326 nan 8.380 nan 0.000 0.470 395 L N 1.330 122.542 121.223 -0.019 0.000 2.360 395 L HA 0.570 4.909 4.340 -0.000 0.000 0.271 395 L C -0.524 176.268 176.870 -0.129 0.000 1.057 395 L CA -1.160 53.651 54.840 -0.048 0.000 0.803 395 L CB 2.051 44.089 42.059 -0.036 0.000 1.207 395 L HN -0.207 nan 8.230 nan 0.000 0.445 396 V N 0.583 120.325 119.914 -0.287 0.000 2.398 396 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 396 V C 0.043 175.877 176.094 -0.433 0.000 1.026 396 V CA -0.489 61.554 62.300 -0.428 0.000 0.868 396 V CB 1.619 33.000 31.823 -0.736 0.000 0.982 396 V HN 0.748 nan 8.190 nan 0.000 0.443 397 T N 4.484 118.901 114.554 -0.229 0.000 2.749 397 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 397 T C -0.132 174.539 174.700 -0.047 0.000 0.970 397 T CA -0.287 61.743 62.100 -0.115 0.000 0.980 397 T CB 1.284 70.121 68.868 -0.051 0.000 0.924 397 T HN 0.373 nan 8.240 nan 0.000 0.456 398 V N 5.258 125.207 119.914 0.058 0.000 2.406 398 V HA 0.350 4.469 4.120 -0.000 0.000 0.272 398 V C 0.473 176.712 176.094 0.242 0.000 1.043 398 V CA -0.803 61.635 62.300 0.230 0.000 0.915 398 V CB 0.786 32.875 31.823 0.443 0.000 0.988 398 V HN 0.808 nan 8.190 nan 0.000 0.466 399 N N 3.610 122.432 118.700 0.203 0.000 2.442 399 N HA 0.718 5.458 4.740 -0.000 0.000 0.274 399 N C -0.941 174.685 175.510 0.194 0.000 1.002 399 N CA -0.099 53.064 53.050 0.188 0.000 0.910 399 N CB 2.114 40.706 38.487 0.175 0.000 1.244 399 N HN 0.808 nan 8.380 nan 0.000 0.492 400 A N 1.916 124.846 122.820 0.183 0.000 2.572 400 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 400 A C -1.100 176.460 177.584 -0.039 0.000 1.072 400 A CA -0.561 51.481 52.037 0.010 0.000 0.691 400 A CB 1.386 20.314 19.000 -0.120 0.000 1.291 400 A HN 0.659 nan 8.150 nan 0.000 0.404 401 S N -0.263 115.255 115.700 -0.304 0.000 2.579 401 S HA 0.904 5.373 4.470 -0.000 0.000 0.272 401 S C -1.226 172.975 174.600 -0.664 0.000 1.141 401 S CA -0.647 57.392 58.200 -0.267 0.000 0.843 401 S CB 1.101 64.255 63.200 -0.076 0.000 1.122 401 S HN 0.785 nan 8.310 nan 0.000 0.468 402 F N -0.042 119.863 119.950 -0.075 0.000 2.578 402 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 402 F C -0.776 174.873 175.800 -0.251 0.000 1.094 402 F CA -0.935 56.977 58.000 -0.146 0.000 0.923 402 F CB 2.490 41.378 39.000 -0.186 0.000 1.230 402 F HN 0.490 nan 8.300 nan 0.000 0.450 403 V N 1.991 121.916 119.914 0.019 0.000 2.482 403 V HA 0.611 4.730 4.120 -0.000 0.000 0.295 403 V C 0.226 176.397 176.094 0.128 0.000 1.026 403 V CA -0.959 61.340 62.300 -0.001 0.000 0.856 403 V CB 1.522 33.340 31.823 -0.008 0.000 1.001 403 V HN 0.947 nan 8.190 nan 0.000 0.424 404 G N 3.562 112.547 108.800 0.309 0.000 2.441 404 G HA2 0.496 4.456 3.960 -0.000 0.000 0.243 404 G HA3 0.496 4.456 3.960 -0.000 0.000 0.243 404 G C -0.415 174.605 174.900 0.200 0.000 1.281 404 G CA -0.075 45.277 45.100 0.419 0.000 0.854 404 G HN 0.581 nan 8.290 nan 0.000 0.560 405 E N 0.254 120.534 120.200 0.133 0.000 2.299 405 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 405 E C 0.970 177.621 176.600 0.084 0.000 0.911 405 E CA 0.174 56.617 56.400 0.073 0.000 0.789 405 E CB 1.756 31.465 29.700 0.015 0.000 1.246 405 E HN 0.872 nan 8.360 nan 0.000 0.427 406 G N 1.639 110.469 108.800 0.049 0.000 2.665 406 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.326 406 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.326 406 G C 1.000 175.915 174.900 0.025 0.000 1.231 406 G CA 0.740 45.861 45.100 0.035 0.000 0.992 406 G HN 0.690 nan 8.290 nan 0.000 0.549 407 G N -1.292 107.519 108.800 0.019 0.000 2.498 407 G HA2 0.122 4.082 3.960 -0.000 0.000 0.219 407 G HA3 0.122 4.082 3.960 -0.000 0.000 0.219 407 G C 1.288 176.034 174.900 -0.255 0.000 1.119 407 G CA 1.583 46.618 45.100 -0.110 0.000 0.766 407 G HN 0.649 nan 8.290 nan 0.000 0.552 408 Y N -1.024 119.194 120.300 -0.137 0.000 2.507 408 Y HA 0.302 4.852 4.550 -0.001 0.000 0.254 408 Y C 2.408 178.293 175.900 -0.026 0.000 1.171 408 Y CA -0.477 57.519 58.100 -0.173 0.000 1.238 408 Y CB 0.344 38.652 38.460 -0.253 0.000 1.148 408 Y HN 0.079 nan 8.280 nan 0.000 0.525 409 R N 0.843 121.410 120.500 0.111 0.000 2.083 409 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 409 R C -0.036 176.342 176.300 0.131 0.000 1.137 409 R CA 1.337 57.511 56.100 0.124 0.000 0.951 409 R CB -0.038 30.301 30.300 0.066 0.000 0.851 409 R HN 0.201 nan 8.270 nan 0.000 0.434 410 I N 1.668 122.270 120.570 0.054 0.000 2.433 410 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 410 I C -0.696 175.406 176.117 -0.025 0.000 1.001 410 I CA -1.220 60.109 61.300 0.048 0.000 1.119 410 I CB 2.115 40.126 38.000 0.018 0.000 1.289 410 I HN -0.085 nan 8.210 nan 0.000 0.438 411 V N 2.599 122.528 119.914 0.025 0.000 2.581 411 V HA 0.764 4.884 4.120 -0.000 0.000 0.303 411 V C 0.039 176.131 176.094 -0.003 0.000 1.041 411 V CA -0.453 61.801 62.300 -0.077 0.000 0.907 411 V CB 1.481 33.267 31.823 -0.061 0.000 0.994 411 V HN 0.791 nan 8.190 nan 0.000 0.442 412 S N 2.965 118.620 115.700 -0.075 0.000 2.681 412 S HA 0.677 5.147 4.470 -0.000 0.000 0.299 412 S C -1.910 172.711 174.600 0.035 0.000 1.113 412 S CA -1.558 56.633 58.200 -0.015 0.000 1.013 412 S CB 1.749 64.918 63.200 -0.053 0.000 1.076 412 S HN 0.597 nan 8.310 nan 0.000 0.534 413 P HA -0.016 nan 4.420 nan 0.000 0.223 413 P C 1.086 178.435 177.300 0.081 0.000 1.144 413 P CA 1.273 64.438 63.100 0.108 0.000 0.783 413 P CB -0.327 31.418 31.700 0.076 0.000 0.771 414 T N -5.282 109.279 114.554 0.012 0.000 3.144 414 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 414 T C 0.782 175.437 174.700 -0.076 0.000 1.089 414 T CA -0.337 61.755 62.100 -0.013 0.000 0.989 414 T CB -0.640 68.212 68.868 -0.028 0.000 0.992 414 T HN -0.060 nan 8.240 nan 0.000 0.540 415 Q N 2.641 122.339 119.800 -0.169 0.000 2.286 415 Q HA 0.191 4.530 4.340 -0.000 0.000 0.290 415 Q C 0.135 175.977 176.000 -0.263 0.000 1.049 415 Q CA 0.111 55.675 55.803 -0.398 0.000 0.923 415 Q CB 0.422 28.596 28.738 -0.940 0.000 1.183 415 Q HN 0.365 nan 8.270 nan 0.000 0.383 416 S N 3.731 119.332 115.700 -0.165 0.000 2.564 416 S HA 0.101 4.570 4.470 -0.000 0.000 0.278 416 S C -0.390 174.293 174.600 0.139 0.000 1.333 416 S CA -0.872 57.333 58.200 0.008 0.000 1.048 416 S CB 0.363 63.576 63.200 0.022 0.000 0.900 416 S HN 0.716 nan 8.310 nan 0.000 0.505 417 Q N 3.438 123.388 119.800 0.250 0.000 2.474 417 Q HA 0.262 4.602 4.340 -0.000 0.000 0.256 417 Q C -0.585 175.638 176.000 0.372 0.000 1.048 417 Q CA 0.111 56.116 55.803 0.337 0.000 0.922 417 Q CB -0.024 28.838 28.738 0.207 0.000 1.288 417 Q HN 0.625 nan 8.270 nan 0.000 0.484 418 F N -2.414 117.689 119.950 0.255 0.000 2.668 418 F HA 0.656 5.183 4.527 -0.001 0.000 0.309 418 F C -1.322 174.610 175.800 0.220 0.000 1.117 418 F CA -1.069 57.044 58.000 0.188 0.000 0.951 418 F CB 1.258 40.346 39.000 0.147 0.000 1.323 418 F HN 0.381 nan 8.300 nan 0.000 0.451 419 S N 2.044 117.918 115.700 0.290 0.000 2.475 419 S HA 0.719 5.189 4.470 -0.000 0.000 0.298 419 S C -0.819 173.968 174.600 0.311 0.000 1.119 419 S CA -0.744 57.568 58.200 0.186 0.000 1.085 419 S CB 1.332 64.582 63.200 0.084 0.000 1.028 419 S HN 0.590 nan 8.310 nan 0.000 0.489 420 L N 4.187 125.599 121.223 0.316 0.000 2.276 420 L HA 0.546 4.885 4.340 -0.000 0.000 0.286 420 L C -0.798 176.214 176.870 0.236 0.000 1.024 420 L CA -0.337 54.695 54.840 0.320 0.000 0.826 420 L CB 0.601 42.919 42.059 0.432 0.000 1.211 420 L HN 0.489 nan 8.230 nan 0.000 0.422 421 I N 3.630 124.281 120.570 0.134 0.000 2.359 421 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 421 I C -0.071 176.049 176.117 0.004 0.000 0.987 421 I CA -0.385 60.942 61.300 0.046 0.000 1.225 421 I CB 1.725 39.729 38.000 0.007 0.000 1.366 421 I HN 0.522 nan 8.210 nan 0.000 0.466 422 M N 5.658 125.232 119.600 -0.044 0.000 2.180 422 M HA 0.381 4.860 4.480 -0.000 0.000 0.350 422 M C -0.580 175.536 176.300 -0.307 0.000 1.125 422 M CA -0.301 54.855 55.300 -0.240 0.000 1.031 422 M CB 1.214 33.676 32.600 -0.229 0.000 1.623 422 M HN 0.481 nan 8.290 nan 0.000 0.451 423 E N 2.864 122.803 120.200 -0.435 0.000 2.151 423 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 423 E C -1.544 174.794 176.600 -0.436 0.000 0.936 423 E CA -0.347 55.893 56.400 -0.267 0.000 0.777 423 E CB 1.747 31.359 29.700 -0.147 0.000 1.108 423 E HN 0.399 nan 8.360 nan 0.000 0.401 424 F N 1.761 121.755 119.950 0.073 0.000 2.532 424 F HA 0.194 4.721 4.527 -0.001 0.000 0.321 424 F C 0.591 176.485 175.800 0.156 0.000 1.089 424 F CA -1.126 56.965 58.000 0.152 0.000 0.926 424 F CB 1.249 40.388 39.000 0.232 0.000 1.168 424 F HN 0.401 nan 8.300 nan 0.000 0.459 425 D N 0.480 121.085 120.400 0.343 0.000 2.433 425 D HA 0.039 4.678 4.640 -0.000 0.000 0.255 425 D C 1.008 177.407 176.300 0.165 0.000 1.226 425 D CA -0.461 53.648 54.000 0.182 0.000 1.015 425 D CB 0.270 41.167 40.800 0.162 0.000 1.091 425 D HN 0.711 nan 8.370 nan 0.000 0.527 426 Q N -0.883 118.827 119.800 -0.151 0.000 2.364 426 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 426 Q C 0.501 176.395 176.000 -0.177 0.000 0.977 426 Q CA 1.134 56.770 55.803 -0.278 0.000 0.885 426 Q CB -0.452 27.936 28.738 -0.582 0.000 0.941 426 Q HN 0.469 nan 8.270 nan 0.000 0.464 427 F N 0.083 120.200 119.950 0.280 0.000 2.664 427 F HA 0.441 4.968 4.527 -0.001 0.000 0.303 427 F C 1.404 177.387 175.800 0.306 0.000 1.092 427 F CA -0.060 58.089 58.000 0.248 0.000 1.305 427 F CB 0.704 39.809 39.000 0.175 0.000 1.054 427 F HN 0.206 nan 8.300 nan 0.000 0.565 428 G N 0.557 109.638 108.800 0.469 0.000 2.136 428 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 428 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 428 G C 0.118 175.434 174.900 0.693 0.000 0.989 428 G CA -0.366 44.987 45.100 0.422 0.000 0.682 428 G HN 0.401 nan 8.290 nan 0.000 0.522 429 Q N -0.479 119.738 119.800 0.695 0.000 2.274 429 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 429 Q C 0.270 176.616 176.000 0.577 0.000 0.927 429 Q CA -0.903 55.330 55.803 0.718 0.000 0.939 429 Q CB 1.948 30.994 28.738 0.514 0.000 1.201 429 Q HN 0.311 nan 8.270 nan 0.000 0.426 430 L N 3.185 124.702 121.223 0.489 0.000 2.462 430 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 430 L C -0.514 176.331 176.870 -0.041 0.000 1.166 430 L CA 0.995 55.776 54.840 -0.098 0.000 0.880 430 L CB 0.276 42.080 42.059 -0.424 0.000 1.142 430 L HN 0.647 nan 8.230 nan 0.000 0.473 431 M N 2.854 122.361 119.600 -0.155 0.000 2.283 431 M HA 0.200 4.680 4.480 -0.000 0.000 0.314 431 M C 1.404 177.650 176.300 -0.091 0.000 1.153 431 M CA 0.039 55.301 55.300 -0.063 0.000 1.084 431 M CB 1.459 34.026 32.600 -0.055 0.000 1.468 431 M HN 0.754 nan 8.290 nan 0.000 0.474 432 S N -1.823 113.849 115.700 -0.048 0.000 2.603 432 S HA -0.038 4.431 4.470 -0.000 0.000 0.220 432 S C 1.151 175.701 174.600 -0.084 0.000 0.967 432 S CA 0.791 58.956 58.200 -0.058 0.000 0.920 432 S CB -0.782 62.397 63.200 -0.035 0.000 0.773 432 S HN 0.878 nan 8.310 nan 0.000 0.529 433 T N -2.262 112.243 114.554 -0.082 0.000 3.023 433 T HA 0.421 4.771 4.350 -0.000 0.000 0.253 433 T C 1.041 175.701 174.700 -0.067 0.000 1.038 433 T CA 0.118 62.173 62.100 -0.074 0.000 0.962 433 T CB -0.006 68.830 68.868 -0.054 0.000 1.018 433 T HN 0.390 nan 8.240 nan 0.000 0.521 434 G N 1.311 110.062 108.800 -0.083 0.000 2.621 434 G HA2 0.306 4.266 3.960 -0.000 0.000 0.271 434 G HA3 0.306 4.266 3.960 -0.000 0.000 0.271 434 G C 0.430 175.336 174.900 0.010 0.000 1.236 434 G CA -0.618 44.449 45.100 -0.055 0.000 0.958 434 G HN 0.259 nan 8.290 nan 0.000 0.512 435 N N -1.136 117.602 118.700 0.063 0.000 2.223 435 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 435 N C 0.429 176.068 175.510 0.216 0.000 1.016 435 N CA 0.830 53.973 53.050 0.154 0.000 0.863 435 N CB -0.021 38.561 38.487 0.158 0.000 0.983 435 N HN 0.365 nan 8.380 nan 0.000 0.429 436 I N 0.829 121.467 120.570 0.113 0.000 2.389 436 I HA 0.292 4.461 4.170 -0.000 0.000 0.288 436 I C -0.784 175.286 176.117 -0.079 0.000 0.999 436 I CA -0.852 60.487 61.300 0.065 0.000 1.129 436 I CB 1.453 39.476 38.000 0.039 0.000 1.288 436 I HN 0.180 nan 8.210 nan 0.000 0.444 437 N N 1.917 120.592 118.700 -0.042 0.000 3.039 437 N HA 0.231 4.971 4.740 -0.000 0.000 0.257 437 N C 0.153 175.626 175.510 -0.062 0.000 1.497 437 N CA -0.682 52.299 53.050 -0.115 0.000 0.861 437 N CB 0.915 39.356 38.487 -0.077 0.000 1.479 437 N HN 0.313 nan 8.380 nan 0.000 0.547 438 S N -2.294 113.377 115.700 -0.048 0.000 2.603 438 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 438 S C 1.320 175.969 174.600 0.082 0.000 0.972 438 S CA 0.944 59.177 58.200 0.054 0.000 0.935 438 S CB -1.323 61.927 63.200 0.083 0.000 0.769 438 S HN 0.825 nan 8.310 nan 0.000 0.536 439 T N -0.132 114.449 114.554 0.044 0.000 3.072 439 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 439 T C 0.943 175.707 174.700 0.106 0.000 1.127 439 T CA 0.828 62.955 62.100 0.046 0.000 1.107 439 T CB -0.799 68.047 68.868 -0.036 0.000 0.910 439 T HN 0.624 nan 8.240 nan 0.000 0.513 440 T N -0.796 113.847 114.554 0.147 0.000 2.938 440 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 440 T C -0.221 174.582 174.700 0.171 0.000 1.028 440 T CA -0.749 61.446 62.100 0.159 0.000 1.005 440 T CB 1.141 70.117 68.868 0.180 0.000 1.157 440 T HN 0.040 nan 8.240 nan 0.000 0.550 441 T N 2.798 117.436 114.554 0.140 0.000 2.871 441 T HA 0.210 4.559 4.350 -0.000 0.000 0.296 441 T C -0.832 174.021 174.700 0.256 0.000 0.998 441 T CA 0.045 62.228 62.100 0.139 0.000 1.162 441 T CB -0.534 68.359 68.868 0.042 0.000 0.947 441 T HN 0.561 nan 8.240 nan 0.000 0.536 442 W N 2.154 123.470 121.300 0.028 0.000 3.800 442 W HA 0.474 5.134 4.660 -0.000 0.000 0.299 442 W C -0.412 176.150 176.519 0.071 0.000 1.231 442 W CA -0.581 56.783 57.345 0.032 0.000 1.232 442 W CB 1.524 31.017 29.460 0.055 0.000 1.291 442 W HN 1.000 nan 8.180 nan 0.000 0.514 443 G N 2.562 110.951 108.800 -0.685 0.000 2.325 443 G HA2 0.152 4.111 3.960 -0.000 0.000 0.295 443 G HA3 0.152 4.111 3.960 -0.000 0.000 0.295 443 G C -1.759 172.803 174.900 -0.563 0.000 1.274 443 G CA -0.937 43.853 45.100 -0.516 0.000 0.857 443 G HN 0.446 nan 8.290 nan 0.000 0.499 444 E N 0.242 120.274 120.200 -0.280 0.000 2.313 444 E HA 0.420 4.769 4.350 -0.000 0.000 0.276 444 E C -0.204 176.326 176.600 -0.116 0.000 1.031 444 E CA -0.524 55.723 56.400 -0.254 0.000 0.857 444 E CB 0.847 30.559 29.700 0.020 0.000 1.040 444 E HN 0.436 nan 8.360 nan 0.000 0.408 445 K N 5.758 125.952 120.400 -0.344 0.000 2.267 445 K HA 0.285 4.605 4.320 -0.000 0.000 0.282 445 K C -2.398 174.064 176.600 -0.230 0.000 1.078 445 K CA -2.049 53.973 56.287 -0.441 0.000 0.903 445 K CB 0.815 32.569 32.500 -1.244 0.000 1.111 445 K HN 0.298 nan 8.250 nan 0.000 0.475 446 P HA -0.023 nan 4.420 nan 0.000 0.271 446 P C -1.117 176.179 177.300 -0.008 0.000 1.216 446 P CA -0.378 62.721 63.100 -0.002 0.000 0.776 446 P CB 0.371 32.097 31.700 0.044 0.000 0.881 447 W N 3.048 124.283 121.300 -0.108 0.000 2.322 447 W HA 0.346 5.005 4.660 -0.001 0.000 0.328 447 W C 1.215 177.694 176.519 -0.065 0.000 1.395 447 W CA 2.205 59.490 57.345 -0.101 0.000 1.267 447 W CB -0.076 29.336 29.460 -0.080 0.000 1.259 447 W HN 0.799 nan 8.180 nan 0.000 0.560 448 G N 3.340 111.779 108.800 -0.601 0.000 2.213 448 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 448 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 448 G C -0.422 174.331 174.900 -0.246 0.000 0.992 448 G CA 0.154 44.961 45.100 -0.489 0.000 0.632 448 G HN 1.052 nan 8.290 nan 0.000 0.511 449 N N -1.397 117.204 118.700 -0.165 0.000 2.853 449 N HA 0.554 5.293 4.740 -0.000 0.000 0.258 449 N C -0.359 175.155 175.510 0.006 0.000 1.444 449 N CA -0.906 52.106 53.050 -0.063 0.000 0.837 449 N CB 0.344 38.828 38.487 -0.005 0.000 1.489 449 N HN -0.144 nan 8.380 nan 0.000 0.529 450 N N -0.717 118.052 118.700 0.115 0.000 2.320 450 N HA 0.111 4.850 4.740 -0.000 0.000 0.237 450 N C -0.484 175.254 175.510 0.381 0.000 1.129 450 N CA 0.013 53.268 53.050 0.343 0.000 0.854 450 N CB -0.057 38.592 38.487 0.271 0.000 1.083 450 N HN 0.807 nan 8.380 nan 0.000 0.504 451 T N -2.445 112.267 114.554 0.264 0.000 2.816 451 T HA 0.476 4.825 4.350 -0.000 0.000 0.282 451 T C 0.307 175.210 174.700 0.338 0.000 0.993 451 T CA -0.493 61.734 62.100 0.213 0.000 0.994 451 T CB 1.477 70.421 68.868 0.127 0.000 1.025 451 T HN -0.198 nan 8.240 nan 0.000 0.529 452 V N 2.471 122.511 119.914 0.210 0.000 2.376 452 V HA 0.340 4.459 4.120 -0.000 0.000 0.287 452 V C -0.544 175.636 176.094 0.144 0.000 1.015 452 V CA -0.877 61.542 62.300 0.199 0.000 0.834 452 V CB 1.341 33.190 31.823 0.042 0.000 1.001 452 V HN 0.822 nan 8.190 nan 0.000 0.428 453 Q N 6.890 126.783 119.800 0.156 0.000 2.349 453 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 453 Q C -1.731 174.432 176.000 0.271 0.000 0.980 453 Q CA -2.130 53.781 55.803 0.180 0.000 0.924 453 Q CB 1.887 30.730 28.738 0.175 0.000 1.209 453 Q HN 0.454 nan 8.270 nan 0.000 0.445 454 P HA -0.024 nan 4.420 nan 0.000 0.236 454 P C -0.117 177.380 177.300 0.328 0.000 1.177 454 P CA 0.346 63.636 63.100 0.316 0.000 0.773 454 P CB 0.628 32.452 31.700 0.206 0.000 0.878 455 R N 1.570 122.184 120.500 0.190 0.000 2.288 455 R HA 0.285 4.624 4.340 -0.000 0.000 0.330 455 R C -2.127 173.999 176.300 -0.290 0.000 1.069 455 R CA -1.638 54.462 56.100 0.000 0.000 0.941 455 R CB -0.377 29.922 30.300 -0.002 0.000 0.998 455 R HN 0.168 nan 8.270 nan 0.000 0.452 456 P HA -0.015 nan 4.420 nan 0.000 0.269 456 P C -0.564 176.115 177.300 -1.034 0.000 1.209 456 P CA 0.008 62.177 63.100 -1.551 0.000 0.776 456 P CB 1.015 32.203 31.700 -0.853 0.000 0.876 457 S N 0.016 114.903 115.700 -1.355 0.000 2.599 457 S HA 0.264 4.734 4.470 -0.000 0.000 0.294 457 S C 1.315 175.692 174.600 -0.373 0.000 1.094 457 S CA -0.562 57.281 58.200 -0.595 0.000 0.931 457 S CB 0.476 63.439 63.200 -0.396 0.000 1.093 457 S HN 0.641 nan 8.310 nan 0.000 0.488 458 H N 1.645 120.631 119.070 -0.139 0.000 2.422 458 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 458 H C 1.747 177.135 175.328 0.100 0.000 1.098 458 H CA 2.024 58.067 56.048 -0.010 0.000 1.315 458 H CB -1.529 28.229 29.762 -0.007 0.000 1.382 458 H HN 0.682 nan 8.280 nan 0.000 0.523 459 T N -2.779 111.514 114.554 -0.435 0.000 2.977 459 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 459 T C 1.547 176.361 174.700 0.190 0.000 1.105 459 T CA 0.762 62.778 62.100 -0.139 0.000 1.116 459 T CB -0.631 68.135 68.868 -0.169 0.000 0.878 459 T HN 0.336 nan 8.240 nan 0.000 0.509 460 W N 2.151 123.426 121.300 -0.042 0.000 2.421 460 W HA 0.230 4.889 4.660 -0.000 0.000 0.270 460 W C 2.384 178.910 176.519 0.013 0.000 1.233 460 W CA -0.219 57.136 57.345 0.017 0.000 1.226 460 W CB -0.548 28.970 29.460 0.097 0.000 1.121 460 W HN 0.322 nan 8.180 nan 0.000 0.579 461 K N 0.527 121.085 120.400 0.263 0.000 2.209 461 K HA -0.150 4.169 4.320 -0.000 0.000 0.204 461 K C 1.748 178.351 176.600 0.005 0.000 1.048 461 K CA 1.024 57.388 56.287 0.128 0.000 0.940 461 K CB -0.373 32.248 32.500 0.202 0.000 0.729 461 K HN 0.156 nan 8.250 nan 0.000 0.451 462 L N 0.167 121.415 121.223 0.041 0.000 2.362 462 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 462 L C 2.035 178.886 176.870 -0.033 0.000 1.134 462 L CA 0.401 55.245 54.840 0.008 0.000 0.807 462 L CB -0.223 41.847 42.059 0.019 0.000 0.927 462 L HN 0.293 nan 8.230 nan 0.000 0.447 463 C N -0.474 118.787 119.300 -0.064 0.000 2.576 463 C HA 0.138 4.598 4.460 -0.000 0.000 0.267 463 C C 1.326 176.256 174.990 -0.099 0.000 1.364 463 C CA -0.464 58.502 59.018 -0.087 0.000 1.723 463 C CB -0.792 26.879 27.740 -0.115 0.000 1.778 463 C HN 0.289 nan 8.230 nan 0.000 0.572 464 M N 2.404 121.853 119.600 -0.251 0.000 2.274 464 M HA 0.279 4.759 4.480 -0.000 0.000 0.344 464 M C -2.417 173.726 176.300 -0.261 0.000 1.161 464 M CA -2.877 52.089 55.300 -0.557 0.000 1.126 464 M CB -0.086 31.712 32.600 -1.337 0.000 1.522 464 M HN -0.158 nan 8.290 nan 0.000 0.461 465 P HA -0.010 nan 4.420 nan 0.000 0.270 465 P C -0.223 177.189 177.300 0.186 0.000 1.242 465 P CA -0.152 62.809 63.100 -0.230 0.000 0.768 465 P CB -0.122 31.122 31.700 -0.761 0.000 0.820 466 N N 3.701 122.594 118.700 0.321 0.000 2.160 466 N HA -0.161 4.578 4.740 -0.000 0.000 0.283 466 N C 1.331 176.997 175.510 0.260 0.000 1.363 466 N CA 0.467 53.664 53.050 0.245 0.000 0.848 466 N CB 0.227 38.795 38.487 0.136 0.000 1.127 466 N HN 0.388 nan 8.380 nan 0.000 0.493 467 R N 3.255 123.917 120.500 0.270 0.000 2.115 467 R HA -0.130 4.209 4.340 -0.000 0.000 0.230 467 R C 1.747 178.089 176.300 0.069 0.000 1.111 467 R CA 1.468 57.681 56.100 0.188 0.000 0.976 467 R CB 0.051 30.424 30.300 0.122 0.000 0.870 467 R HN 0.734 nan 8.270 nan 0.000 0.445 468 E N -0.486 119.732 120.200 0.031 0.000 2.112 468 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 468 E C 1.679 178.223 176.600 -0.092 0.000 0.979 468 E CA 0.956 57.344 56.400 -0.021 0.000 0.814 468 E CB 0.261 29.952 29.700 -0.016 0.000 0.762 468 E HN 0.178 nan 8.360 nan 0.000 0.460 469 V N 0.361 120.163 119.914 -0.187 0.000 2.427 469 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 469 V C 0.681 176.440 176.094 -0.559 0.000 1.051 469 V CA 1.366 63.402 62.300 -0.440 0.000 1.048 469 V CB -0.395 31.020 31.823 -0.679 0.000 0.666 469 V HN 0.304 nan 8.190 nan 0.000 0.456 470 Y N 0.144 120.450 120.300 0.009 0.000 2.696 470 Y HA 0.291 4.841 4.550 -0.001 0.000 0.378 470 Y C 1.773 177.663 175.900 -0.017 0.000 1.012 470 Y CA -0.277 57.814 58.100 -0.014 0.000 1.396 470 Y CB -0.122 38.313 38.460 -0.042 0.000 1.415 470 Y HN 0.198 nan 8.280 nan 0.000 0.569 471 S N -1.807 113.920 115.700 0.045 0.000 2.461 471 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 471 S C 0.938 175.549 174.600 0.019 0.000 1.005 471 S CA 0.604 58.816 58.200 0.020 0.000 0.942 471 S CB -0.337 62.858 63.200 -0.007 0.000 0.776 471 S HN 0.427 nan 8.310 nan 0.000 0.514 472 T N -0.459 114.114 114.554 0.032 0.000 2.932 472 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 472 T C -3.415 171.313 174.700 0.047 0.000 1.039 472 T CA -2.456 59.660 62.100 0.025 0.000 1.024 472 T CB 1.200 70.077 68.868 0.014 0.000 1.090 472 T HN -0.128 nan 8.240 nan 0.000 0.496 473 P HA 0.442 nan 4.420 nan 0.000 0.265 473 P C -0.923 176.383 177.300 0.011 0.000 1.193 473 P CA -0.188 62.910 63.100 -0.005 0.000 0.765 473 P CB 0.281 31.961 31.700 -0.034 0.000 0.823 474 A N 2.197 125.010 122.820 -0.011 0.000 2.350 474 A HA 0.901 5.221 4.320 -0.000 0.000 0.318 474 A C -0.898 176.630 177.584 -0.094 0.000 1.132 474 A CA -0.425 51.611 52.037 -0.001 0.000 0.811 474 A CB 1.573 20.637 19.000 0.107 0.000 1.313 474 A HN 0.559 nan 8.150 nan 0.000 0.454 475 A N -0.137 122.645 122.820 -0.063 0.000 2.594 475 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 475 A C -0.707 176.851 177.584 -0.042 0.000 1.071 475 A CA -0.415 51.562 52.037 -0.099 0.000 0.685 475 A CB 1.390 20.338 19.000 -0.086 0.000 1.285 475 A HN 0.968 nan 8.150 nan 0.000 0.405 476 T N 1.882 116.406 114.554 -0.051 0.000 2.890 476 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 476 T C -0.781 173.983 174.700 0.107 0.000 0.993 476 T CA 0.010 62.157 62.100 0.077 0.000 0.979 476 T CB 0.772 69.781 68.868 0.235 0.000 0.967 476 T HN 0.627 nan 8.240 nan 0.000 0.441 477 I N 3.088 123.709 120.570 0.087 0.000 2.321 477 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 477 I C -0.453 175.732 176.117 0.112 0.000 0.998 477 I CA 0.112 61.462 61.300 0.082 0.000 1.227 477 I CB 0.601 38.612 38.000 0.017 0.000 1.368 477 I HN 0.542 nan 8.210 nan 0.000 0.466 478 S N 6.491 122.278 115.700 0.145 0.000 2.599 478 S HA 0.491 4.960 4.470 -0.000 0.000 0.287 478 S C -0.578 174.049 174.600 0.045 0.000 1.105 478 S CA -0.783 57.463 58.200 0.077 0.000 0.899 478 S CB 1.820 65.035 63.200 0.026 0.000 1.100 478 S HN 0.701 nan 8.310 nan 0.000 0.482 479 R N 0.193 120.702 120.500 0.015 0.000 2.638 479 R HA 0.098 4.437 4.340 -0.000 0.000 0.268 479 R C -0.788 175.525 176.300 0.022 0.000 1.006 479 R CA 0.373 56.479 56.100 0.011 0.000 1.088 479 R CB -0.021 30.280 30.300 0.002 0.000 0.950 479 R HN 0.663 nan 8.270 nan 0.000 0.419 480 C N 5.370 124.691 119.300 0.036 0.000 2.653 480 C HA 0.491 4.950 4.460 -0.000 0.000 0.291 480 C C 0.498 175.523 174.990 0.058 0.000 1.064 480 C CA -0.321 58.740 59.018 0.071 0.000 1.469 480 C CB -0.363 27.459 27.740 0.137 0.000 1.861 480 C HN 0.964 nan 8.230 nan 0.000 0.434 481 G N 5.131 113.956 108.800 0.040 0.000 2.398 481 G HA2 0.450 4.410 3.960 -0.000 0.000 0.246 481 G HA3 0.450 4.410 3.960 -0.000 0.000 0.246 481 G C -0.585 174.338 174.900 0.039 0.000 1.289 481 G CA -0.126 44.994 45.100 0.034 0.000 0.869 481 G HN 0.830 nan 8.290 nan 0.000 0.543 482 L N 1.990 123.243 121.223 0.050 0.000 2.322 482 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 482 L C 0.416 177.311 176.870 0.043 0.000 1.014 482 L CA -0.704 54.168 54.840 0.053 0.000 0.815 482 L CB 1.781 43.915 42.059 0.125 0.000 1.247 482 L HN 0.636 nan 8.230 nan 0.000 0.421 483 D N 1.149 121.563 120.400 0.023 0.000 2.751 483 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 483 D C 1.164 177.474 176.300 0.017 0.000 1.149 483 D CA 1.057 55.070 54.000 0.022 0.000 0.682 483 D CB -0.290 40.534 40.800 0.041 0.000 1.068 483 D HN 0.614 nan 8.370 nan 0.000 0.429 484 S N -0.930 114.776 115.700 0.010 0.000 2.382 484 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 484 S C 2.126 176.729 174.600 0.005 0.000 1.027 484 S CA 1.116 59.322 58.200 0.009 0.000 0.991 484 S CB 0.003 63.206 63.200 0.005 0.000 0.823 484 S HN 0.553 nan 8.310 nan 0.000 0.469 485 I N 1.571 122.140 120.570 -0.001 0.000 2.202 485 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 485 I C 2.683 178.801 176.117 0.001 0.000 1.091 485 I CA 1.207 62.505 61.300 -0.003 0.000 1.368 485 I CB -0.459 37.535 38.000 -0.009 0.000 1.058 485 I HN 0.272 nan 8.210 nan 0.000 0.410 486 A N 0.386 123.208 122.820 0.004 0.000 2.014 486 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 486 A C 2.049 179.640 177.584 0.011 0.000 1.163 486 A CA 1.603 53.644 52.037 0.007 0.000 0.652 486 A CB -0.660 18.346 19.000 0.010 0.000 0.808 486 A HN 0.391 nan 8.150 nan 0.000 0.449 487 V N -3.676 116.246 119.914 0.015 0.000 3.444 487 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 487 V C 0.282 176.384 176.094 0.014 0.000 1.371 487 V CA 0.491 62.802 62.300 0.018 0.000 1.141 487 V CB -0.683 31.156 31.823 0.026 0.000 1.037 487 V HN 0.396 nan 8.190 nan 0.000 0.433 488 D N 2.048 122.454 120.400 0.009 0.000 2.706 488 D HA -0.150 4.490 4.640 -0.000 0.000 0.230 488 D C 1.425 177.730 176.300 0.008 0.000 1.184 488 D CA 1.514 55.518 54.000 0.007 0.000 0.628 488 D CB -1.370 39.433 40.800 0.005 0.000 1.019 488 D HN 1.428 nan 8.370 nan 0.000 0.415 489 G N -0.899 107.906 108.800 0.010 0.000 2.258 489 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.274 489 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.274 489 G C 0.586 175.494 174.900 0.013 0.000 1.021 489 G CA 0.704 45.811 45.100 0.011 0.000 0.798 489 G HN 1.412 nan 8.290 nan 0.000 0.507 490 A N 0.032 122.862 122.820 0.016 0.000 2.584 490 A HA 0.469 4.788 4.320 -0.000 0.000 0.239 490 A C 0.157 177.753 177.584 0.020 0.000 1.043 490 A CA 0.346 52.393 52.037 0.018 0.000 0.756 490 A CB 0.329 19.342 19.000 0.021 0.000 0.963 490 A HN 0.221 nan 8.150 nan 0.000 0.511 491 P HA -0.175 nan 4.420 nan 0.000 0.216 491 P C 1.348 178.661 177.300 0.022 0.000 1.150 491 P CA 1.987 65.097 63.100 0.017 0.000 0.843 491 P CB 0.064 31.772 31.700 0.014 0.000 0.787 492 S N -2.018 113.697 115.700 0.025 0.000 2.701 492 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 492 S C 1.207 175.832 174.600 0.042 0.000 0.954 492 S CA -0.082 58.137 58.200 0.031 0.000 0.936 492 S CB -0.541 62.677 63.200 0.030 0.000 0.777 492 S HN -0.015 nan 8.310 nan 0.000 0.518 493 R N 1.062 121.587 120.500 0.042 0.000 2.546 493 R HA 0.408 4.748 4.340 -0.000 0.000 0.320 493 R C -0.509 175.825 176.300 0.057 0.000 1.021 493 R CA -0.060 56.073 56.100 0.055 0.000 1.088 493 R CB 0.286 30.616 30.300 0.050 0.000 1.278 493 R HN 0.281 nan 8.270 nan 0.000 0.557 494 S N 1.258 116.983 115.700 0.041 0.000 2.509 494 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 494 S C 0.596 175.201 174.600 0.009 0.000 1.118 494 S CA -0.742 57.477 58.200 0.031 0.000 1.074 494 S CB 1.710 64.922 63.200 0.020 0.000 1.038 494 S HN 0.269 nan 8.310 nan 0.000 0.498 495 I N -0.715 119.845 120.570 -0.016 0.000 3.709 495 I HA 0.722 4.892 4.170 -0.000 0.000 0.274 495 I C -0.961 175.113 176.117 -0.073 0.000 1.240 495 I CA -1.009 60.221 61.300 -0.118 0.000 1.076 495 I CB 0.978 38.770 38.000 -0.346 0.000 1.389 495 I HN 0.244 nan 8.210 nan 0.000 0.529 496 D N 0.631 120.961 120.400 -0.116 0.000 2.342 496 D HA 0.420 5.060 4.640 -0.000 0.000 0.243 496 D C -1.575 174.679 176.300 -0.076 0.000 1.019 496 D CA -0.088 53.877 54.000 -0.059 0.000 0.864 496 D CB 2.200 42.966 40.800 -0.057 0.000 1.315 496 D HN 0.659 nan 8.370 nan 0.000 0.468 497 C N 3.246 122.527 119.300 -0.031 0.000 2.364 497 C HA 0.642 5.101 4.460 -0.000 0.000 0.324 497 C C -0.401 174.578 174.990 -0.019 0.000 1.234 497 C CA -0.697 58.228 59.018 -0.155 0.000 1.417 497 C CB -0.304 27.370 27.740 -0.110 0.000 2.101 497 C HN 0.651 nan 8.230 nan 0.000 0.466 498 M N 6.419 125.905 119.600 -0.190 0.000 2.129 498 M HA 0.516 4.996 4.480 -0.000 0.000 0.348 498 M C -1.009 175.047 176.300 -0.406 0.000 1.116 498 M CA -0.635 54.555 55.300 -0.184 0.000 1.022 498 M CB 1.024 33.530 32.600 -0.157 0.000 1.599 498 M HN 0.762 nan 8.290 nan 0.000 0.449 499 L N 7.271 128.087 121.223 -0.679 0.000 2.313 499 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 499 L C -1.208 175.346 176.870 -0.526 0.000 1.092 499 L CA 0.239 54.538 54.840 -0.900 0.000 0.831 499 L CB 0.485 41.661 42.059 -1.471 0.000 1.159 499 L HN 0.655 nan 8.230 nan 0.000 0.442 500 I N 6.338 126.637 120.570 -0.452 0.000 2.377 500 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 500 I C -0.459 175.449 176.117 -0.348 0.000 0.987 500 I CA -0.502 60.607 61.300 -0.317 0.000 1.185 500 I CB 1.469 39.335 38.000 -0.223 0.000 1.341 500 I HN 0.477 nan 8.210 nan 0.000 0.455 501 I N 6.478 126.847 120.570 -0.335 0.000 2.339 501 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 501 I C -0.007 175.961 176.117 -0.249 0.000 0.994 501 I CA -0.308 60.743 61.300 -0.414 0.000 1.191 501 I CB 0.787 38.372 38.000 -0.692 0.000 1.343 501 I HN 0.617 nan 8.210 nan 0.000 0.458 502 N N 3.301 121.893 118.700 -0.180 0.000 2.747 502 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 502 N C -0.008 175.464 175.510 -0.062 0.000 1.107 502 N CA 0.718 53.724 53.050 -0.075 0.000 0.707 502 N CB -0.993 37.485 38.487 -0.015 0.000 1.054 502 N HN 0.621 nan 8.380 nan 0.000 0.555 503 K N 1.228 121.580 120.400 -0.080 0.000 2.416 503 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 503 K C -2.255 174.317 176.600 -0.048 0.000 1.037 503 K CA -1.093 55.157 56.287 -0.061 0.000 0.995 503 K CB 0.576 33.033 32.500 -0.071 0.000 0.938 503 K HN -0.113 nan 8.250 nan 0.000 0.475 504 P HA -0.025 nan 4.420 nan 0.000 0.264 504 P C -1.206 176.075 177.300 -0.032 0.000 1.183 504 P CA 0.273 63.351 63.100 -0.036 0.000 0.763 504 P CB 0.554 32.235 31.700 -0.033 0.000 0.807 505 K N 2.806 123.188 120.400 -0.030 0.000 2.588 505 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 505 K C 0.563 177.147 176.600 -0.027 0.000 0.972 505 K CA 0.126 56.397 56.287 -0.026 0.000 0.821 505 K CB 1.890 34.375 32.500 -0.026 0.000 1.249 505 K HN 0.679 nan 8.250 nan 0.000 0.442 506 G N 2.048 110.833 108.800 -0.024 0.000 2.651 506 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 506 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 506 G C 0.403 175.287 174.900 -0.027 0.000 1.258 506 G CA 0.839 45.924 45.100 -0.024 0.000 1.002 506 G HN 0.995 nan 8.290 nan 0.000 0.551 507 V N -1.807 118.091 119.914 -0.026 0.000 3.121 507 V HA 0.771 4.891 4.120 -0.000 0.000 0.344 507 V C 1.160 177.232 176.094 -0.036 0.000 1.390 507 V CA 0.661 62.942 62.300 -0.031 0.000 1.177 507 V CB -0.229 31.580 31.823 -0.024 0.000 1.163 507 V HN 2.097 nan 8.190 nan 0.000 0.484 508 A N 0.609 123.410 122.820 -0.031 0.000 2.498 508 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 508 A C 1.325 178.870 177.584 -0.064 0.000 1.068 508 A CA 0.862 52.888 52.037 -0.018 0.000 0.766 508 A CB 0.298 19.300 19.000 0.003 0.000 1.003 508 A HN 0.474 nan 8.150 nan 0.000 0.497 509 T N 0.968 115.464 114.554 -0.097 0.000 2.937 509 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 509 T C -0.287 174.122 174.700 -0.486 0.000 1.051 509 T CA 1.473 63.377 62.100 -0.327 0.000 1.141 509 T CB -0.237 68.367 68.868 -0.440 0.000 0.879 509 T HN 0.570 nan 8.240 nan 0.000 0.459 510 Y N 1.179 121.524 120.300 0.075 0.000 2.462 510 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 510 Y C 0.236 176.227 175.900 0.153 0.000 0.976 510 Y CA -1.514 56.629 58.100 0.071 0.000 1.044 510 Y CB 1.755 40.238 38.460 0.039 0.000 1.230 510 Y HN -0.075 nan 8.280 nan 0.000 0.455 511 T N 0.700 115.377 114.554 0.204 0.000 2.912 511 T HA 0.808 5.158 4.350 -0.000 0.000 0.299 511 T C -1.372 173.334 174.700 0.010 0.000 1.052 511 T CA -0.836 61.341 62.100 0.129 0.000 0.996 511 T CB 1.145 70.021 68.868 0.012 0.000 1.070 511 T HN 0.548 nan 8.240 nan 0.000 0.465 512 L N 2.283 123.516 121.223 0.016 0.000 2.376 512 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 512 L C -0.329 176.374 176.870 -0.277 0.000 0.987 512 L CA -0.752 53.971 54.840 -0.194 0.000 0.828 512 L CB 2.403 44.389 42.059 -0.121 0.000 1.249 512 L HN 0.817 nan 8.230 nan 0.000 0.409 513 T N 2.652 116.960 114.554 -0.410 0.000 2.792 513 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 513 T C -0.607 173.758 174.700 -0.558 0.000 0.990 513 T CA -0.292 61.610 62.100 -0.330 0.000 0.960 513 T CB 0.755 69.499 68.868 -0.206 0.000 0.939 513 T HN 0.082 nan 8.240 nan 0.000 0.439 514 F N 2.782 122.629 119.950 -0.170 0.000 2.350 514 F HA 0.473 4.999 4.527 -0.000 0.000 0.365 514 F C 0.852 176.342 175.800 -0.516 0.000 1.122 514 F CA -0.928 56.846 58.000 -0.377 0.000 1.139 514 F CB 0.729 39.565 39.000 -0.273 0.000 1.220 514 F HN 0.225 nan 8.300 nan 0.000 0.499 515 R N 3.742 123.969 120.500 -0.455 0.000 2.295 515 R HA 0.522 4.862 4.340 -0.000 0.000 0.324 515 R C -1.594 174.350 176.300 -0.592 0.000 0.968 515 R CA -0.532 55.335 56.100 -0.388 0.000 0.837 515 R CB 0.596 30.763 30.300 -0.221 0.000 1.133 515 R HN 0.396 nan 8.270 nan 0.000 0.450 516 F N 5.685 125.407 119.950 -0.380 0.000 2.404 516 F HA 0.439 4.965 4.527 -0.001 0.000 0.354 516 F C -0.106 175.533 175.800 -0.267 0.000 1.122 516 F CA -0.435 57.326 58.000 -0.400 0.000 1.080 516 F CB 1.052 39.685 39.000 -0.611 0.000 1.131 516 F HN 0.210 nan 8.300 nan 0.000 0.471 517 L N 2.686 123.806 121.223 -0.172 0.000 2.359 517 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 517 L C -0.371 176.381 176.870 -0.197 0.000 1.026 517 L CA -1.198 53.587 54.840 -0.091 0.000 0.828 517 L CB 1.889 43.907 42.059 -0.068 0.000 1.406 517 L HN 0.533 nan 8.230 nan 0.000 0.413 518 N N 0.685 119.367 118.700 -0.031 0.000 2.758 518 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 518 N C 0.406 175.892 175.510 -0.039 0.000 1.076 518 N CA 0.762 53.802 53.050 -0.017 0.000 0.696 518 N CB -1.339 37.125 38.487 -0.037 0.000 0.979 518 N HN 0.529 nan 8.380 nan 0.000 0.550 519 F N 1.279 121.266 119.950 0.061 0.000 2.269 519 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 519 F C 2.193 178.021 175.800 0.047 0.000 1.082 519 F CA 1.455 59.493 58.000 0.064 0.000 1.360 519 F CB -0.166 38.867 39.000 0.056 0.000 1.041 519 F HN 0.287 nan 8.300 nan 0.000 0.512 520 N N 0.641 119.462 118.700 0.201 0.000 2.573 520 N HA -0.144 4.595 4.740 -0.000 0.000 0.187 520 N C 1.339 176.898 175.510 0.082 0.000 1.107 520 N CA 0.743 53.867 53.050 0.122 0.000 0.918 520 N CB -0.661 37.882 38.487 0.093 0.000 0.966 520 N HN 0.233 nan 8.380 nan 0.000 0.448 521 R N -0.101 120.440 120.500 0.069 0.000 2.236 521 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 521 R C 0.276 176.609 176.300 0.054 0.000 1.036 521 R CA -0.006 56.122 56.100 0.046 0.000 1.001 521 R CB -0.093 30.221 30.300 0.023 0.000 0.896 521 R HN 0.305 nan 8.270 nan 0.000 0.464 522 L N 1.348 122.620 121.223 0.081 0.000 2.456 522 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 522 L C 1.721 178.633 176.870 0.069 0.000 1.189 522 L CA -0.093 54.799 54.840 0.087 0.000 0.846 522 L CB 1.179 43.318 42.059 0.134 0.000 1.111 522 L HN 0.116 nan 8.230 nan 0.000 0.475 523 S N 0.625 116.359 115.700 0.056 0.000 2.453 523 S HA 0.168 4.638 4.470 -0.000 0.000 0.231 523 S C 0.710 175.336 174.600 0.043 0.000 1.005 523 S CA 0.271 58.497 58.200 0.044 0.000 0.949 523 S CB 0.075 63.296 63.200 0.036 0.000 0.774 523 S HN 0.907 nan 8.310 nan 0.000 0.510 524 G N -0.586 108.246 108.800 0.052 0.000 2.428 524 G HA2 0.494 4.454 3.960 -0.000 0.000 0.304 524 G HA3 0.494 4.454 3.960 -0.000 0.000 0.304 524 G C -0.349 174.585 174.900 0.057 0.000 1.303 524 G CA -0.486 44.641 45.100 0.045 0.000 0.825 524 G HN 0.511 nan 8.290 nan 0.000 0.484 525 G N -0.502 108.324 108.800 0.042 0.000 2.265 525 G HA2 0.470 4.430 3.960 -0.000 0.000 0.240 525 G HA3 0.470 4.430 3.960 -0.000 0.000 0.240 525 G C -0.156 174.784 174.900 0.066 0.000 1.270 525 G CA 0.999 46.126 45.100 0.044 0.000 0.901 525 G HN 0.778 nan 8.290 nan 0.000 0.507 526 T N 2.264 116.876 114.554 0.096 0.000 2.952 526 T HA 0.297 4.647 4.350 -0.000 0.000 0.305 526 T C -0.301 174.490 174.700 0.151 0.000 1.064 526 T CA -0.588 61.584 62.100 0.121 0.000 1.008 526 T CB 1.872 70.830 68.868 0.150 0.000 1.078 526 T HN 0.498 nan 8.240 nan 0.000 0.459 527 L N 3.338 124.637 121.223 0.127 0.000 2.462 527 L HA 0.350 4.689 4.340 -0.000 0.000 0.272 527 L C -0.243 176.754 176.870 0.211 0.000 1.166 527 L CA -0.124 54.800 54.840 0.139 0.000 0.880 527 L CB -0.222 41.888 42.059 0.085 0.000 1.142 527 L HN 0.666 nan 8.230 nan 0.000 0.473 528 F N 6.177 126.178 119.950 0.086 0.000 2.661 528 F HA 0.253 4.779 4.527 -0.000 0.000 0.356 528 F C 0.307 176.165 175.800 0.095 0.000 1.244 528 F CA -0.287 57.781 58.000 0.114 0.000 1.290 528 F CB -0.485 38.600 39.000 0.142 0.000 1.677 528 F HN 0.500 nan 8.300 nan 0.000 0.649 529 K N 3.803 124.141 120.400 -0.103 0.000 2.579 529 K HA 0.217 4.537 4.320 -0.000 0.000 0.225 529 K C -0.165 176.353 176.600 -0.136 0.000 0.992 529 K CA -0.427 55.789 56.287 -0.118 0.000 1.018 529 K CB 0.503 32.986 32.500 -0.027 0.000 1.249 529 K HN 0.473 nan 8.250 nan 0.000 0.489 530 T N 0.396 114.825 114.554 -0.209 0.000 2.899 530 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 530 T C 0.329 175.018 174.700 -0.019 0.000 1.033 530 T CA -0.558 61.486 62.100 -0.093 0.000 1.084 530 T CB 0.755 69.632 68.868 0.015 0.000 0.979 530 T HN 0.372 nan 8.240 nan 0.000 0.532 531 D N 0.900 121.307 120.400 0.012 0.000 2.341 531 D HA 0.114 4.753 4.640 -0.000 0.000 0.235 531 D C 0.127 176.445 176.300 0.031 0.000 1.265 531 D CA -0.303 53.705 54.000 0.013 0.000 0.888 531 D CB 0.293 41.103 40.800 0.017 0.000 1.192 531 D HN 0.451 nan 8.370 nan 0.000 0.462 532 V N 1.937 121.857 119.914 0.009 0.000 2.446 532 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 532 V C 0.413 176.521 176.094 0.022 0.000 1.030 532 V CA -0.045 62.268 62.300 0.022 0.000 1.033 532 V CB -0.206 31.619 31.823 0.003 0.000 0.993 532 V HN 0.201 nan 8.190 nan 0.000 0.477 533 L N 5.039 126.296 121.223 0.057 0.000 2.325 533 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 533 L C 0.141 176.968 176.870 -0.072 0.000 1.023 533 L CA -0.260 54.568 54.840 -0.019 0.000 0.811 533 L CB 1.913 44.050 42.059 0.130 0.000 1.249 533 L HN 0.527 nan 8.230 nan 0.000 0.431 534 T N 1.759 116.129 114.554 -0.306 0.000 2.886 534 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 534 T C -0.893 173.494 174.700 -0.521 0.000 1.012 534 T CA -0.402 61.563 62.100 -0.225 0.000 0.982 534 T CB 1.273 70.075 68.868 -0.110 0.000 1.018 534 T HN 0.164 nan 8.240 nan 0.000 0.451 535 F N 0.390 120.398 119.950 0.097 0.000 2.650 535 F HA 0.755 5.281 4.527 -0.000 0.000 0.320 535 F C 0.338 176.152 175.800 0.023 0.000 1.091 535 F CA -0.839 57.206 58.000 0.076 0.000 0.962 535 F CB 2.477 41.542 39.000 0.107 0.000 1.363 535 F HN 0.357 nan 8.300 nan 0.000 0.482 536 T N 0.772 115.460 114.554 0.223 0.000 2.933 536 T HA 0.618 4.968 4.350 -0.000 0.000 0.305 536 T C -1.833 172.941 174.700 0.123 0.000 1.092 536 T CA -0.780 61.352 62.100 0.052 0.000 1.008 536 T CB 1.776 70.670 68.868 0.043 0.000 1.102 536 T HN 0.551 nan 8.240 nan 0.000 0.469 537 Y N -0.997 119.342 120.300 0.065 0.000 2.638 537 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 537 Y C -1.127 174.866 175.900 0.156 0.000 1.155 537 Y CA -1.656 56.501 58.100 0.095 0.000 1.046 537 Y CB 0.211 38.593 38.460 -0.131 0.000 1.303 537 Y HN 0.347 nan 8.280 nan 0.000 0.460 538 V N 2.695 122.951 119.914 0.570 0.000 2.508 538 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 538 V C 0.941 177.283 176.094 0.414 0.000 1.041 538 V CA 0.324 62.833 62.300 0.348 0.000 1.016 538 V CB 0.453 32.398 31.823 0.202 0.000 0.984 538 V HN 1.046 nan 8.190 nan 0.000 0.478 539 G N 3.085 112.008 108.800 0.206 0.000 2.539 539 G HA2 0.385 4.345 3.960 -0.000 0.000 0.258 539 G HA3 0.385 4.345 3.960 -0.000 0.000 0.258 539 G C -0.169 174.805 174.900 0.125 0.000 1.202 539 G CA -0.252 44.947 45.100 0.165 0.000 0.851 539 G HN 0.750 nan 8.290 nan 0.000 0.556 540 E N 0.231 120.477 120.200 0.076 0.000 2.404 540 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 540 E C 0.278 176.915 176.600 0.062 0.000 1.074 540 E CA -0.283 56.154 56.400 0.061 0.000 0.917 540 E CB 0.378 30.068 29.700 -0.017 0.000 0.965 540 E HN 0.386 nan 8.360 nan 0.000 0.433 541 N N 2.817 121.563 118.700 0.075 0.000 2.518 541 N HA 0.062 4.802 4.740 -0.000 0.000 0.283 541 N C -0.141 175.424 175.510 0.090 0.000 1.119 541 N CA -0.443 52.650 53.050 0.071 0.000 0.983 541 N CB 1.098 39.623 38.487 0.063 0.000 1.139 541 N HN 0.488 nan 8.380 nan 0.000 0.465 542 Q N 0.000 119.855 119.800 0.092 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 542 Q CB 0.000 28.815 28.738 0.129 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481