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 3luk_1_C DATA FIRST_RESID 441 DATA SEQUENCE QFHTGIEIKV WAIACFAPQR QCTEVHLKSF TEQLRKISRD AGXPIQGQPC DATA SEQUENCE FCKYAQGADS VEPXFRHLKN TYAGLQLVVV ILPGKTPVYA EVKRVGDTVL DATA SEQUENCE GXATQCVQXK NVQRTTPQTL SNLCLKINVK LGG 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 441 Q HA 0.000 nan 4.340 nan 0.000 0.214 441 Q C 0.000 175.865 176.000 -0.225 0.000 1.003 441 Q CA 0.000 55.744 55.803 -0.099 0.000 1.022 441 Q CB 0.000 28.693 28.738 -0.074 0.000 1.108 442 F N 2.455 122.262 119.950 -0.237 0.000 2.518 442 F HA 0.152 4.677 4.527 -0.003 0.000 0.359 442 F C -0.066 175.556 175.800 -0.298 0.000 1.118 442 F CA 0.443 58.307 58.000 -0.226 0.000 1.287 442 F CB 0.538 39.476 39.000 -0.103 0.000 1.132 442 F HN 0.369 nan 8.300 nan 0.000 0.587 443 H N 3.784 122.504 119.070 -0.582 0.000 2.489 443 H HA 0.203 4.758 4.556 -0.002 0.000 0.322 443 H C 0.110 175.182 175.328 -0.427 0.000 1.091 443 H CA -0.463 55.358 56.048 -0.378 0.000 1.291 443 H CB 1.581 31.160 29.762 -0.306 0.000 1.436 443 H HN 0.534 nan 8.280 nan 0.000 0.480 444 T N 0.445 115.009 114.554 0.017 0.000 2.927 444 T HA 0.407 4.755 4.350 -0.003 0.000 0.281 444 T C 1.076 175.791 174.700 0.027 0.000 0.998 444 T CA 0.665 62.812 62.100 0.079 0.000 1.019 444 T CB 0.649 69.590 68.868 0.122 0.000 1.061 444 T HN 0.873 nan 8.240 nan 0.000 0.518 445 G N 1.981 110.803 108.800 0.037 0.000 2.159 445 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.256 445 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.256 445 G C 0.215 175.107 174.900 -0.013 0.000 0.977 445 G CA 0.063 45.170 45.100 0.012 0.000 0.652 445 G HN 0.733 nan 8.290 nan 0.000 0.531 446 I N 1.063 121.615 120.570 -0.031 0.000 2.441 446 I HA 0.387 4.555 4.170 -0.003 0.000 0.287 446 I C 0.232 176.331 176.117 -0.030 0.000 1.049 446 I CA 0.130 61.399 61.300 -0.052 0.000 1.381 446 I CB 0.911 38.854 38.000 -0.096 0.000 1.409 446 I HN 0.149 nan 8.210 nan 0.000 0.523 447 E N 6.976 127.158 120.200 -0.030 0.000 2.265 447 E HA 0.376 4.725 4.350 -0.003 0.000 0.262 447 E C -1.190 175.396 176.600 -0.023 0.000 0.889 447 E CA -0.680 55.708 56.400 -0.020 0.000 0.789 447 E CB 2.159 31.858 29.700 -0.002 0.000 1.221 447 E HN 0.337 nan 8.360 nan 0.000 0.414 448 I N 3.746 124.288 120.570 -0.047 0.000 2.281 448 I HA 0.142 4.311 4.170 -0.003 0.000 0.293 448 I C 0.881 177.030 176.117 0.053 0.000 1.085 448 I CA -0.013 61.261 61.300 -0.042 0.000 1.257 448 I CB 0.346 38.235 38.000 -0.184 0.000 1.430 448 I HN 0.524 nan 8.210 nan 0.000 0.489 449 K N 3.598 124.058 120.400 0.100 0.000 2.244 449 K HA 0.212 4.530 4.320 -0.003 0.000 0.200 449 K C 0.149 176.877 176.600 0.213 0.000 1.052 449 K CA 0.655 57.027 56.287 0.142 0.000 0.980 449 K CB 0.641 33.191 32.500 0.082 0.000 0.838 449 K HN 0.327 nan 8.250 nan 0.000 0.481 450 V N 3.463 123.494 119.914 0.194 0.000 2.349 450 V HA 0.316 4.435 4.120 -0.003 0.000 0.284 450 V C -0.919 175.307 176.094 0.219 0.000 1.014 450 V CA -0.832 61.559 62.300 0.152 0.000 0.826 450 V CB 0.719 32.592 31.823 0.083 0.000 1.009 450 V HN 0.287 nan 8.190 nan 0.000 0.431 451 W N 3.787 125.044 121.300 -0.071 0.000 3.137 451 W HA 0.926 5.585 4.660 -0.001 0.000 0.324 451 W C -1.219 175.242 176.519 -0.096 0.000 1.253 451 W CA -1.234 56.063 57.345 -0.079 0.000 1.183 451 W CB 1.721 31.157 29.460 -0.040 0.000 1.424 451 W HN 0.632 nan 8.180 nan 0.000 0.566 452 A N 2.132 124.926 122.820 -0.044 0.000 2.515 452 A HA 0.864 5.182 4.320 -0.003 0.000 0.296 452 A C -1.663 175.940 177.584 0.033 0.000 1.094 452 A CA -1.011 50.915 52.037 -0.185 0.000 0.718 452 A CB 1.869 20.750 19.000 -0.198 0.000 1.307 452 A HN 0.585 nan 8.150 nan 0.000 0.408 453 I N 1.030 121.612 120.570 0.019 0.000 2.433 453 I HA 0.566 4.734 4.170 -0.003 0.000 0.292 453 I C 0.239 176.444 176.117 0.148 0.000 1.001 453 I CA -0.486 60.879 61.300 0.109 0.000 1.119 453 I CB 1.995 40.010 38.000 0.024 0.000 1.289 453 I HN 0.717 nan 8.210 nan 0.000 0.438 454 A N 5.540 128.465 122.820 0.174 0.000 2.323 454 A HA 0.422 4.740 4.320 -0.003 0.000 0.305 454 A C -0.780 176.814 177.584 0.016 0.000 1.275 454 A CA -0.377 51.747 52.037 0.144 0.000 0.804 454 A CB 0.950 20.180 19.000 0.382 0.000 1.152 454 A HN 0.814 nan 8.150 nan 0.000 0.487 455 C N 3.659 122.833 119.300 -0.209 0.000 2.225 455 C HA 0.614 5.073 4.460 -0.003 0.000 0.328 455 C C 0.490 175.383 174.990 -0.161 0.000 1.187 455 C CA -0.421 58.506 59.018 -0.152 0.000 1.665 455 C CB -1.745 25.794 27.740 -0.336 0.000 2.253 455 C HN 0.803 nan 8.230 nan 0.000 0.497 456 F N 3.636 123.643 119.950 0.095 0.000 2.765 456 F HA 0.295 4.821 4.527 -0.003 0.000 0.302 456 F C 1.687 177.545 175.800 0.097 0.000 1.111 456 F CA 0.369 58.428 58.000 0.099 0.000 1.359 456 F CB -0.237 38.805 39.000 0.070 0.000 1.097 456 F HN 0.717 nan 8.300 nan 0.000 0.577 457 A N 0.864 123.818 122.820 0.223 0.000 2.371 457 A HA 0.427 4.745 4.320 -0.003 0.000 0.257 457 A C -2.269 175.409 177.584 0.156 0.000 1.089 457 A CA -1.431 50.698 52.037 0.155 0.000 0.794 457 A CB -0.320 18.742 19.000 0.104 0.000 1.029 457 A HN -0.089 nan 8.150 nan 0.000 0.488 458 P HA 0.023 nan 4.420 nan 0.000 0.265 458 P C 0.569 177.821 177.300 -0.080 0.000 1.193 458 P CA 0.089 63.183 63.100 -0.010 0.000 0.765 458 P CB 0.528 32.215 31.700 -0.021 0.000 0.823 459 Q N 4.182 123.773 119.800 -0.348 0.000 2.135 459 Q HA -0.251 4.088 4.340 -0.003 0.000 0.204 459 Q C 1.911 177.786 176.000 -0.208 0.000 0.981 459 Q CA 1.533 56.988 55.803 -0.581 0.000 0.856 459 Q CB -0.067 28.022 28.738 -1.083 0.000 0.902 459 Q HN 0.373 nan 8.270 nan 0.000 0.425 460 R N -0.576 119.833 120.500 -0.151 0.000 2.193 460 R HA -0.156 4.182 4.340 -0.003 0.000 0.229 460 R C 1.549 177.827 176.300 -0.037 0.000 1.110 460 R CA 1.686 57.743 56.100 -0.073 0.000 0.988 460 R CB -0.108 30.155 30.300 -0.062 0.000 0.871 460 R HN 0.393 nan 8.270 nan 0.000 0.458 461 Q N -0.467 119.306 119.800 -0.046 0.000 2.394 461 Q HA 0.125 4.464 4.340 -0.003 0.000 0.218 461 Q C 0.134 176.060 176.000 -0.124 0.000 0.907 461 Q CA 0.317 56.082 55.803 -0.063 0.000 0.919 461 Q CB 1.056 29.764 28.738 -0.050 0.000 1.051 461 Q HN 0.252 nan 8.270 nan 0.000 0.538 462 C N 2.999 122.277 119.300 -0.036 0.000 2.647 462 C HA 0.395 4.853 4.460 -0.003 0.000 0.273 462 C C 0.698 175.822 174.990 0.223 0.000 1.088 462 C CA -0.645 58.371 59.018 -0.003 0.000 1.529 462 C CB -0.840 26.933 27.740 0.055 0.000 1.810 462 C HN 0.437 nan 8.230 nan 0.000 0.422 463 T N 0.070 114.835 114.554 0.352 0.000 2.754 463 T HA 0.202 4.551 4.350 -0.003 0.000 0.286 463 T C 1.192 176.084 174.700 0.321 0.000 0.997 463 T CA -0.002 62.295 62.100 0.329 0.000 0.982 463 T CB 0.855 69.892 68.868 0.283 0.000 1.027 463 T HN 0.732 nan 8.240 nan 0.000 0.529 464 E N -0.435 119.913 120.200 0.246 0.000 2.085 464 E HA -0.153 4.196 4.350 -0.003 0.000 0.194 464 E C 1.958 178.622 176.600 0.106 0.000 0.994 464 E CA 1.210 57.710 56.400 0.166 0.000 0.801 464 E CB -0.209 29.561 29.700 0.118 0.000 0.743 464 E HN 0.510 nan 8.360 nan 0.000 0.453 465 V N 0.289 120.237 119.914 0.057 0.000 2.515 465 V HA -0.237 3.882 4.120 -0.003 0.000 0.250 465 V C 1.605 177.694 176.094 -0.009 0.000 1.058 465 V CA 2.334 64.627 62.300 -0.010 0.000 1.064 465 V CB -0.422 31.354 31.823 -0.079 0.000 0.675 465 V HN 0.390 nan 8.190 nan 0.000 0.461 466 H N -0.342 118.780 119.070 0.087 0.000 2.319 466 H HA -0.116 4.439 4.556 -0.003 0.000 0.299 466 H C 2.171 177.583 175.328 0.140 0.000 1.092 466 H CA 2.355 58.463 56.048 0.100 0.000 1.302 466 H CB -0.152 29.658 29.762 0.079 0.000 1.373 466 H HN 0.364 nan 8.280 nan 0.000 0.497 467 L N 0.283 121.655 121.223 0.248 0.000 2.056 467 L HA -0.158 4.181 4.340 -0.003 0.000 0.207 467 L C 2.227 179.255 176.870 0.264 0.000 1.078 467 L CA 1.284 56.260 54.840 0.227 0.000 0.749 467 L CB -0.257 41.867 42.059 0.108 0.000 0.901 467 L HN 0.224 nan 8.230 nan 0.000 0.433 468 K N -0.688 119.809 120.400 0.162 0.000 2.097 468 K HA -0.130 4.189 4.320 -0.003 0.000 0.205 468 K C 2.431 179.107 176.600 0.126 0.000 1.050 468 K CA 1.397 57.757 56.287 0.122 0.000 0.938 468 K CB -0.136 32.402 32.500 0.064 0.000 0.718 468 K HN 0.115 nan 8.250 nan 0.000 0.442 469 S N 0.774 116.553 115.700 0.131 0.000 2.368 469 S HA -0.158 4.311 4.470 -0.003 0.000 0.224 469 S C 1.796 176.487 174.600 0.152 0.000 1.029 469 S CA 0.907 59.175 58.200 0.113 0.000 0.988 469 S CB -0.311 62.945 63.200 0.094 0.000 0.838 469 S HN 0.361 nan 8.310 nan 0.000 0.462 470 F N 2.278 122.282 119.950 0.090 0.000 2.126 470 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 470 F C 2.275 178.135 175.800 0.100 0.000 1.096 470 F CA 2.198 60.255 58.000 0.095 0.000 1.255 470 F CB -1.106 37.960 39.000 0.111 0.000 0.997 470 F HN 0.171 nan 8.300 nan 0.000 0.479 471 T N -0.105 114.458 114.554 0.015 0.000 2.746 471 T HA -0.217 4.132 4.350 -0.003 0.000 0.267 471 T C 1.660 176.320 174.700 -0.067 0.000 1.039 471 T CA 1.621 63.703 62.100 -0.030 0.000 1.142 471 T CB -0.369 68.644 68.868 0.242 0.000 0.866 471 T HN 0.323 nan 8.240 nan 0.000 0.444 472 E N 1.105 121.300 120.200 -0.010 0.000 2.085 472 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 472 E C 2.327 178.888 176.600 -0.065 0.000 0.994 472 E CA 1.309 57.700 56.400 -0.015 0.000 0.801 472 E CB -0.225 29.482 29.700 0.011 0.000 0.743 472 E HN 0.303 nan 8.360 nan 0.000 0.453 473 Q N -0.308 119.432 119.800 -0.099 0.000 2.119 473 Q HA -0.094 4.244 4.340 -0.003 0.000 0.201 473 Q C 2.269 178.166 176.000 -0.171 0.000 0.972 473 Q CA 0.982 56.721 55.803 -0.107 0.000 0.847 473 Q CB -0.503 28.192 28.738 -0.073 0.000 0.903 473 Q HN 0.341 nan 8.270 nan 0.000 0.433 474 L N 0.983 122.015 121.223 -0.318 0.000 2.056 474 L HA -0.109 4.230 4.340 -0.003 0.000 0.207 474 L C 2.380 179.120 176.870 -0.217 0.000 1.078 474 L CA 1.643 56.279 54.840 -0.339 0.000 0.749 474 L CB -0.428 41.279 42.059 -0.586 0.000 0.901 474 L HN 0.037 nan 8.230 nan 0.000 0.433 475 R N -0.142 120.258 120.500 -0.167 0.000 2.096 475 R HA -0.174 4.164 4.340 -0.003 0.000 0.240 475 R C 2.239 178.497 176.300 -0.071 0.000 1.139 475 R CA 1.560 57.603 56.100 -0.094 0.000 0.952 475 R CB -0.208 30.074 30.300 -0.030 0.000 0.854 475 R HN 0.366 nan 8.270 nan 0.000 0.436 476 K N 0.539 120.900 120.400 -0.064 0.000 2.002 476 K HA -0.143 4.176 4.320 -0.003 0.000 0.209 476 K C 2.170 178.741 176.600 -0.048 0.000 1.048 476 K CA 1.085 57.344 56.287 -0.046 0.000 0.930 476 K CB -0.646 31.831 32.500 -0.038 0.000 0.714 476 K HN 0.286 nan 8.250 nan 0.000 0.438 477 I N 1.674 122.208 120.570 -0.061 0.000 2.315 477 I HA -0.278 3.890 4.170 -0.003 0.000 0.248 477 I C 2.292 178.382 176.117 -0.046 0.000 1.117 477 I CA 1.456 62.724 61.300 -0.052 0.000 1.404 477 I CB -0.089 37.880 38.000 -0.052 0.000 1.071 477 I HN 0.167 nan 8.210 nan 0.000 0.419 478 S N 0.598 116.263 115.700 -0.059 0.000 2.402 478 S HA -0.247 4.222 4.470 -0.003 0.000 0.229 478 S C 2.133 176.722 174.600 -0.017 0.000 1.021 478 S CA 1.077 59.253 58.200 -0.040 0.000 0.974 478 S CB -0.479 62.666 63.200 -0.092 0.000 0.800 478 S HN 0.492 nan 8.310 nan 0.000 0.484 479 R N 1.646 122.128 120.500 -0.029 0.000 2.066 479 R HA -0.074 4.265 4.340 -0.003 0.000 0.232 479 R C 1.542 177.835 176.300 -0.012 0.000 1.131 479 R CA 1.980 58.071 56.100 -0.015 0.000 0.955 479 R CB -0.700 29.590 30.300 -0.017 0.000 0.851 479 R HN 0.299 nan 8.270 nan 0.000 0.432 480 D N 0.152 120.537 120.400 -0.025 0.000 2.178 480 D HA -0.114 4.524 4.640 -0.003 0.000 0.201 480 D C 1.392 177.663 176.300 -0.049 0.000 0.980 480 D CA 1.623 55.602 54.000 -0.034 0.000 0.842 480 D CB -0.161 40.615 40.800 -0.040 0.000 0.948 480 D HN 0.458 nan 8.370 nan 0.000 0.472 481 A N -0.134 122.658 122.820 -0.046 0.000 2.238 481 A HA 0.468 4.787 4.320 -0.003 0.000 0.208 481 A C 1.269 178.850 177.584 -0.005 0.000 1.177 481 A CA 0.985 52.965 52.037 -0.094 0.000 0.804 481 A CB -0.347 18.605 19.000 -0.081 0.000 0.823 481 A HN 0.309 nan 8.150 nan 0.000 0.482 485 I N 1.824 122.312 120.570 -0.136 0.000 2.315 485 I HA 0.228 4.397 4.170 -0.003 0.000 0.291 485 I C 0.970 177.027 176.117 -0.100 0.000 1.006 485 I CA -0.684 60.463 61.300 -0.254 0.000 1.265 485 I CB 1.566 39.264 38.000 -0.505 0.000 1.387 485 I HN 0.421 nan 8.210 nan 0.000 0.475 486 Q N 4.534 124.364 119.800 0.051 0.000 2.315 486 Q HA 0.033 4.371 4.340 -0.003 0.000 0.289 486 Q C 1.222 177.444 176.000 0.370 0.000 1.044 486 Q CA 0.440 56.373 55.803 0.216 0.000 0.920 486 Q CB 1.233 30.131 28.738 0.266 0.000 1.214 486 Q HN 0.902 nan 8.270 nan 0.000 0.392 487 G N 2.818 111.748 108.800 0.218 0.000 2.448 487 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.219 487 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.219 487 G C 0.374 175.398 174.900 0.206 0.000 1.127 487 G CA 0.513 45.735 45.100 0.204 0.000 0.766 487 G HN 0.603 nan 8.290 nan 0.000 0.552 488 Q N 1.272 121.158 119.800 0.143 0.000 2.400 488 Q HA 0.382 4.721 4.340 -0.003 0.000 0.255 488 Q C -2.498 173.366 176.000 -0.227 0.000 1.008 488 Q CA -2.834 52.958 55.803 -0.017 0.000 0.841 488 Q CB 2.160 30.888 28.738 -0.017 0.000 1.220 488 Q HN 0.082 nan 8.270 nan 0.000 0.474 489 P HA 0.017 nan 4.420 nan 0.000 0.274 489 P C 0.432 177.397 177.300 -0.558 0.000 1.231 489 P CA -0.215 62.209 63.100 -1.128 0.000 0.790 489 P CB 1.007 31.869 31.700 -1.398 0.000 0.951 490 C N 0.519 119.513 119.300 -0.509 0.000 2.522 490 C HA 0.416 4.875 4.460 -0.003 0.000 0.271 490 C C 0.461 175.279 174.990 -0.287 0.000 1.425 490 C CA -0.390 58.427 59.018 -0.335 0.000 1.751 490 C CB -2.053 25.443 27.740 -0.406 0.000 1.775 490 C HN 0.538 nan 8.230 nan 0.000 0.557 491 F N -0.675 118.972 119.950 -0.505 0.000 2.652 491 F HA 0.484 5.010 4.527 -0.003 0.000 0.320 491 F C -1.443 174.171 175.800 -0.309 0.000 1.115 491 F CA -0.717 57.071 58.000 -0.354 0.000 1.053 491 F CB 0.700 39.421 39.000 -0.464 0.000 1.297 491 F HN 0.068 nan 8.300 nan 0.000 0.471 492 C N 7.318 126.253 119.300 -0.609 0.000 2.892 492 C HA 0.648 5.107 4.460 -0.003 0.000 0.360 492 C C -1.561 173.051 174.990 -0.630 0.000 1.054 492 C CA -0.373 58.372 59.018 -0.456 0.000 1.326 492 C CB 0.035 27.584 27.740 -0.317 0.000 1.806 492 C HN 0.920 nan 8.230 nan 0.000 0.490 493 K N 3.453 123.483 120.400 -0.616 0.000 2.480 493 K HA 0.550 4.868 4.320 -0.003 0.000 0.258 493 K C -1.602 174.764 176.600 -0.390 0.000 0.990 493 K CA -0.576 55.417 56.287 -0.489 0.000 0.857 493 K CB 2.137 34.332 32.500 -0.509 0.000 1.384 493 K HN 0.505 nan 8.250 nan 0.000 0.446 494 Y N 0.297 120.500 120.300 -0.163 0.000 2.320 494 Y HA 0.565 5.113 4.550 -0.002 0.000 0.324 494 Y C 0.266 176.034 175.900 -0.220 0.000 1.190 494 Y CA -0.256 57.739 58.100 -0.176 0.000 1.215 494 Y CB 1.816 40.206 38.460 -0.117 0.000 1.221 494 Y HN 0.663 nan 8.280 nan 0.000 0.486 495 A N 2.084 124.778 122.820 -0.209 0.000 2.594 495 A HA 0.703 5.021 4.320 -0.003 0.000 0.291 495 A C -1.649 175.886 177.584 -0.080 0.000 1.105 495 A CA -0.850 51.045 52.037 -0.236 0.000 0.694 495 A CB 2.204 20.913 19.000 -0.486 0.000 1.291 495 A HN 0.661 nan 8.150 nan 0.000 0.410 496 Q N 0.336 120.191 119.800 0.093 0.000 2.285 496 Q HA 0.526 4.865 4.340 -0.003 0.000 0.269 496 Q C -0.291 175.838 176.000 0.216 0.000 1.030 496 Q CA 0.216 56.127 55.803 0.180 0.000 0.788 496 Q CB 1.893 30.685 28.738 0.089 0.000 1.266 496 Q HN 2.604 nan 8.270 nan 0.000 0.438 497 G N 1.489 110.433 108.800 0.240 0.000 2.719 497 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.686 497 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.686 497 G C 0.411 175.350 174.900 0.066 0.000 1.201 497 G CA -0.243 44.928 45.100 0.118 0.000 0.768 497 G HN 0.926 nan 8.290 nan 0.000 0.629 498 A N 0.837 123.635 122.820 -0.038 0.000 1.986 498 A HA -0.052 4.267 4.320 -0.003 0.000 0.220 498 A C 2.196 179.736 177.584 -0.073 0.000 1.171 498 A CA 2.557 54.523 52.037 -0.117 0.000 0.640 498 A CB -0.426 18.512 19.000 -0.104 0.000 0.811 498 A HN 1.573 nan 8.150 nan 0.000 0.451 499 D N -0.531 119.859 120.400 -0.016 0.000 2.310 499 D HA -0.041 4.598 4.640 -0.003 0.000 0.212 499 D C 1.488 177.798 176.300 0.016 0.000 0.965 499 D CA 1.308 55.304 54.000 -0.007 0.000 0.879 499 D CB -0.663 40.140 40.800 0.005 0.000 0.921 499 D HN 0.304 nan 8.370 nan 0.000 0.510 500 S N -0.456 115.285 115.700 0.069 0.000 2.527 500 S HA 0.042 4.510 4.470 -0.003 0.000 0.222 500 S C 2.049 176.714 174.600 0.107 0.000 0.985 500 S CA -0.042 58.229 58.200 0.118 0.000 0.921 500 S CB 0.213 63.539 63.200 0.210 0.000 0.772 500 S HN 0.166 nan 8.310 nan 0.000 0.529 501 V N 1.805 121.714 119.914 -0.009 0.000 2.270 501 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 501 V C 2.459 178.372 176.094 -0.302 0.000 1.043 501 V CA 1.924 64.071 62.300 -0.255 0.000 1.014 501 V CB -0.484 31.029 31.823 -0.516 0.000 0.645 501 V HN 0.501 nan 8.190 nan 0.000 0.447 502 E N 0.260 120.362 120.200 -0.162 0.000 2.051 502 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 502 E C -1.234 175.390 176.600 0.039 0.000 0.991 502 E CA 0.529 56.893 56.400 -0.060 0.000 0.799 502 E CB -0.771 28.913 29.700 -0.028 0.000 0.748 502 E HN 0.490 nan 8.360 nan 0.000 0.449 506 R N 0.208 120.848 120.500 0.232 0.000 2.081 506 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 506 R C 1.866 178.229 176.300 0.104 0.000 1.131 506 R CA 1.994 58.173 56.100 0.132 0.000 0.960 506 R CB -0.588 29.776 30.300 0.108 0.000 0.856 506 R HN 0.405 nan 8.270 nan 0.000 0.436 507 H N 1.048 120.147 119.070 0.048 0.000 2.321 507 H HA -0.057 4.498 4.556 -0.003 0.000 0.300 507 H C 1.950 177.269 175.328 -0.015 0.000 1.087 507 H CA 1.634 57.692 56.048 0.017 0.000 1.319 507 H CB -0.192 29.594 29.762 0.040 0.000 1.379 507 H HN 0.042 nan 8.280 nan 0.000 0.501 508 L N 0.271 121.424 121.223 -0.116 0.000 1.989 508 L HA -0.207 4.132 4.340 -0.003 0.000 0.211 508 L C 2.743 179.559 176.870 -0.089 0.000 1.071 508 L CA 2.016 56.753 54.840 -0.172 0.000 0.749 508 L CB -0.504 41.394 42.059 -0.268 0.000 0.890 508 L HN 0.319 nan 8.230 nan 0.000 0.431 509 K N 0.086 120.440 120.400 -0.076 0.000 2.063 509 K HA -0.189 4.130 4.320 -0.003 0.000 0.208 509 K C 1.810 178.367 176.600 -0.072 0.000 1.048 509 K CA 1.702 57.955 56.287 -0.056 0.000 0.928 509 K CB 0.028 32.511 32.500 -0.029 0.000 0.713 509 K HN 0.282 nan 8.250 nan 0.000 0.442 510 N N -0.387 118.252 118.700 -0.101 0.000 2.409 510 N HA -0.057 4.682 4.740 -0.003 0.000 0.179 510 N C 1.171 176.560 175.510 -0.201 0.000 1.032 510 N CA 1.233 54.213 53.050 -0.117 0.000 0.898 510 N CB 0.082 38.521 38.487 -0.081 0.000 0.971 510 N HN 0.217 nan 8.380 nan 0.000 0.441 511 T N -1.041 113.310 114.554 -0.339 0.000 3.042 511 T HA 0.118 4.467 4.350 -0.003 0.000 0.245 511 T C -0.076 174.241 174.700 -0.638 0.000 1.029 511 T CA 0.368 62.128 62.100 -0.566 0.000 1.120 511 T CB 0.067 68.371 68.868 -0.940 0.000 0.917 511 T HN 0.114 nan 8.240 nan 0.000 0.467 512 Y N 2.107 122.308 120.300 -0.166 0.000 2.721 512 Y HA 0.656 5.204 4.550 -0.002 0.000 0.328 512 Y C 0.414 176.266 175.900 -0.080 0.000 1.003 512 Y CA -1.534 56.501 58.100 -0.108 0.000 1.275 512 Y CB 0.129 38.521 38.460 -0.112 0.000 1.097 512 Y HN 0.091 nan 8.280 nan 0.000 0.514 513 A N 1.769 124.600 122.820 0.018 0.000 2.511 513 A HA 0.431 4.750 4.320 -0.003 0.000 0.242 513 A C 1.446 179.054 177.584 0.041 0.000 1.069 513 A CA 0.829 52.874 52.037 0.013 0.000 0.763 513 A CB -0.542 18.453 19.000 -0.009 0.000 1.001 513 A HN 1.441 nan 8.150 nan 0.000 0.498 514 G N 0.691 109.507 108.800 0.026 0.000 2.176 514 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.253 514 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.253 514 G C 0.204 175.125 174.900 0.034 0.000 0.979 514 G CA 0.198 45.314 45.100 0.028 0.000 0.641 514 G HN 1.654 nan 8.290 nan 0.000 0.530 515 L N 0.973 122.218 121.223 0.037 0.000 2.628 515 L HA 0.326 4.665 4.340 -0.003 0.000 0.274 515 L C 1.408 178.283 176.870 0.008 0.000 1.209 515 L CA 1.457 56.310 54.840 0.021 0.000 0.930 515 L CB 0.514 42.571 42.059 -0.004 0.000 1.183 515 L HN 0.423 nan 8.230 nan 0.000 0.492 516 Q N 3.917 123.735 119.800 0.030 0.000 2.392 516 Q HA 0.333 4.672 4.340 -0.003 0.000 0.219 516 Q C -0.742 175.263 176.000 0.008 0.000 0.895 516 Q CA 0.058 55.870 55.803 0.016 0.000 0.929 516 Q CB 0.694 29.449 28.738 0.027 0.000 1.077 516 Q HN 0.589 nan 8.270 nan 0.000 0.532 517 L N -0.421 120.824 121.223 0.037 0.000 2.591 517 L HA 0.365 4.703 4.340 -0.003 0.000 0.257 517 L C -1.948 174.957 176.870 0.058 0.000 0.935 517 L CA -0.671 54.190 54.840 0.035 0.000 0.873 517 L CB 2.326 44.413 42.059 0.047 0.000 1.397 517 L HN -0.298 nan 8.230 nan 0.000 0.414 518 V N 4.791 124.696 119.914 -0.016 0.000 2.357 518 V HA 0.491 4.610 4.120 -0.003 0.000 0.284 518 V C -0.363 175.791 176.094 0.100 0.000 1.018 518 V CA -0.737 61.555 62.300 -0.013 0.000 0.841 518 V CB 1.686 33.347 31.823 -0.270 0.000 0.991 518 V HN 0.500 nan 8.190 nan 0.000 0.437 519 V N 6.330 126.383 119.914 0.231 0.000 2.432 519 V HA 0.311 4.430 4.120 -0.003 0.000 0.271 519 V C 0.061 176.306 176.094 0.251 0.000 1.046 519 V CA -0.241 62.214 62.300 0.259 0.000 0.945 519 V CB 1.558 33.615 31.823 0.390 0.000 0.992 519 V HN 0.619 nan 8.190 nan 0.000 0.471 520 V N 7.155 127.215 119.914 0.243 0.000 2.384 520 V HA 0.475 4.594 4.120 -0.003 0.000 0.287 520 V C -0.052 176.185 176.094 0.237 0.000 1.020 520 V CA -0.468 62.017 62.300 0.308 0.000 0.850 520 V CB 1.659 33.698 31.823 0.359 0.000 0.987 520 V HN 0.656 nan 8.190 nan 0.000 0.436 521 I N 6.012 126.716 120.570 0.222 0.000 2.331 521 I HA 0.408 4.577 4.170 -0.003 0.000 0.292 521 I C -0.397 175.834 176.117 0.191 0.000 0.998 521 I CA -0.176 61.199 61.300 0.124 0.000 1.267 521 I CB 1.110 39.118 38.000 0.014 0.000 1.386 521 I HN 0.348 nan 8.210 nan 0.000 0.476 522 L N 8.293 129.592 121.223 0.128 0.000 2.307 522 L HA 0.475 4.814 4.340 -0.003 0.000 0.284 522 L C -2.239 174.679 176.870 0.080 0.000 1.023 522 L CA -1.754 53.160 54.840 0.123 0.000 0.810 522 L CB 1.632 43.748 42.059 0.094 0.000 1.231 522 L HN 0.367 nan 8.230 nan 0.000 0.423 523 P HA 0.202 nan 4.420 nan 0.000 0.241 523 P C 0.495 177.814 177.300 0.031 0.000 1.780 523 P CA 0.204 63.337 63.100 0.055 0.000 1.111 523 P CB 0.753 32.497 31.700 0.072 0.000 1.852 524 G N 4.057 112.866 108.800 0.015 0.000 2.552 524 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.265 524 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.265 524 G C -0.886 174.011 174.900 -0.004 0.000 1.234 524 G CA -0.146 44.954 45.100 -0.000 0.000 0.944 524 G HN 0.610 nan 8.290 nan 0.000 0.568 525 K N 0.873 121.267 120.400 -0.010 0.000 2.264 525 K HA 0.696 5.015 4.320 -0.003 0.000 0.277 525 K C 0.238 176.838 176.600 -0.001 0.000 1.067 525 K CA 0.220 56.498 56.287 -0.016 0.000 0.900 525 K CB 1.210 33.694 32.500 -0.027 0.000 1.124 525 K HN 1.192 nan 8.250 nan 0.000 0.469 526 T N -1.641 112.918 114.554 0.009 0.000 2.787 526 T HA 0.456 4.805 4.350 -0.003 0.000 0.297 526 T C -2.018 172.690 174.700 0.013 0.000 1.221 526 T CA -1.672 60.433 62.100 0.008 0.000 1.006 526 T CB 1.087 69.959 68.868 0.007 0.000 1.328 526 T HN 0.174 nan 8.240 nan 0.000 0.509 527 P HA 0.113 nan 4.420 nan 0.000 0.234 527 P C 1.578 178.845 177.300 -0.054 0.000 1.167 527 P CA 0.131 63.223 63.100 -0.013 0.000 0.763 527 P CB -0.200 31.486 31.700 -0.024 0.000 0.835 528 V N -0.801 119.061 119.914 -0.087 0.000 2.287 528 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 528 V C 2.213 178.199 176.094 -0.180 0.000 1.053 528 V CA 1.837 64.003 62.300 -0.224 0.000 1.027 528 V CB -1.252 30.373 31.823 -0.330 0.000 0.646 528 V HN 0.115 nan 8.190 nan 0.000 0.447 529 Y N 1.441 121.651 120.300 -0.150 0.000 2.097 529 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 529 Y C 2.390 178.243 175.900 -0.078 0.000 1.152 529 Y CA 1.887 59.929 58.100 -0.096 0.000 1.136 529 Y CB -0.656 37.774 38.460 -0.050 0.000 0.975 529 Y HN 0.152 nan 8.280 nan 0.000 0.498 530 A N -0.136 122.656 122.820 -0.046 0.000 1.908 530 A HA -0.243 4.076 4.320 -0.003 0.000 0.218 530 A C 2.120 179.591 177.584 -0.188 0.000 1.181 530 A CA 2.017 53.984 52.037 -0.116 0.000 0.627 530 A CB -0.861 18.138 19.000 -0.000 0.000 0.818 530 A HN 0.581 nan 8.150 nan 0.000 0.445 531 E N -0.203 119.889 120.200 -0.180 0.000 2.106 531 E HA -0.090 4.259 4.350 -0.003 0.000 0.192 531 E C 1.775 178.233 176.600 -0.237 0.000 0.984 531 E CA 1.316 57.601 56.400 -0.193 0.000 0.806 531 E CB -0.363 29.214 29.700 -0.204 0.000 0.750 531 E HN 0.226 nan 8.360 nan 0.000 0.458 532 V N 1.139 120.876 119.914 -0.295 0.000 2.332 532 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 532 V C 2.221 178.259 176.094 -0.093 0.000 1.055 532 V CA 1.985 64.166 62.300 -0.199 0.000 1.038 532 V CB -0.467 31.267 31.823 -0.148 0.000 0.651 532 V HN 0.214 nan 8.190 nan 0.000 0.450 533 K N -0.168 120.078 120.400 -0.256 0.000 2.103 533 K HA -0.096 4.223 4.320 -0.003 0.000 0.204 533 K C 2.185 178.726 176.600 -0.098 0.000 1.052 533 K CA 1.125 57.289 56.287 -0.205 0.000 0.945 533 K CB -0.492 31.796 32.500 -0.354 0.000 0.722 533 K HN 0.387 nan 8.250 nan 0.000 0.443 534 R N 0.925 121.363 120.500 -0.102 0.000 2.070 534 R HA -0.099 4.240 4.340 -0.003 0.000 0.233 534 R C 2.132 178.419 176.300 -0.021 0.000 1.137 534 R CA 1.392 57.458 56.100 -0.057 0.000 0.945 534 R CB -0.173 30.089 30.300 -0.063 0.000 0.845 534 R HN -0.074 nan 8.270 nan 0.000 0.430 535 V N 0.299 120.204 119.914 -0.014 0.000 2.307 535 V HA -0.151 3.968 4.120 -0.003 0.000 0.245 535 V C 2.428 178.604 176.094 0.137 0.000 1.045 535 V CA 2.060 64.394 62.300 0.055 0.000 1.024 535 V CB -0.956 30.883 31.823 0.027 0.000 0.651 535 V HN 0.670 nan 8.190 nan 0.000 0.449 536 G N -0.210 108.695 108.800 0.175 0.000 2.433 536 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.216 536 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.216 536 G C 1.227 176.152 174.900 0.041 0.000 1.186 536 G CA 1.157 46.331 45.100 0.122 0.000 0.779 536 G HN 0.515 nan 8.290 nan 0.000 0.543 537 D N -0.629 119.781 120.400 0.017 0.000 2.183 537 D HA 0.049 4.687 4.640 -0.003 0.000 0.205 537 D C 2.501 178.803 176.300 0.002 0.000 0.962 537 D CA 1.175 55.175 54.000 0.001 0.000 0.849 537 D CB -0.051 40.741 40.800 -0.012 0.000 0.978 537 D HN 0.267 nan 8.370 nan 0.000 0.488 538 T N -0.544 114.013 114.554 0.005 0.000 3.038 538 T HA 0.096 4.444 4.350 -0.003 0.000 0.244 538 T C 2.064 176.769 174.700 0.009 0.000 1.016 538 T CA 0.073 62.174 62.100 0.002 0.000 1.098 538 T CB 0.521 69.387 68.868 -0.004 0.000 0.954 538 T HN -0.099 nan 8.240 nan 0.000 0.469 539 V N 1.168 121.093 119.914 0.019 0.000 2.426 539 V HA 0.211 4.329 4.120 -0.003 0.000 0.242 539 V C 1.994 178.106 176.094 0.029 0.000 1.036 539 V CA 1.240 63.554 62.300 0.024 0.000 1.044 539 V CB -0.242 31.599 31.823 0.031 0.000 0.688 539 V HN 0.344 nan 8.190 nan 0.000 0.462 540 L N -0.868 120.381 121.223 0.042 0.000 2.672 540 L HA 0.527 4.865 4.340 -0.003 0.000 0.236 540 L C 1.236 178.114 176.870 0.014 0.000 1.092 540 L CA 0.579 55.441 54.840 0.036 0.000 0.887 540 L CB -0.067 42.032 42.059 0.066 0.000 1.168 540 L HN 0.517 nan 8.230 nan 0.000 0.502 544 T N -0.693 113.842 114.554 -0.032 0.000 2.906 544 T HA 0.792 5.140 4.350 -0.003 0.000 0.295 544 T C -0.772 173.955 174.700 0.045 0.000 1.061 544 T CA -0.638 61.458 62.100 -0.007 0.000 1.000 544 T CB 2.034 70.914 68.868 0.019 0.000 1.103 544 T HN 1.240 nan 8.240 nan 0.000 0.486 545 Q N 0.935 120.784 119.800 0.082 0.000 2.263 545 Q HA 0.544 4.883 4.340 -0.003 0.000 0.266 545 Q C -1.439 174.649 176.000 0.147 0.000 1.002 545 Q CA -0.477 55.389 55.803 0.105 0.000 0.790 545 Q CB 1.210 29.996 28.738 0.080 0.000 1.272 545 Q HN 1.028 nan 8.270 nan 0.000 0.435 546 C N 2.243 121.647 119.300 0.173 0.000 2.459 546 C HA 0.865 5.323 4.460 -0.003 0.000 0.374 546 C C -0.174 174.900 174.990 0.140 0.000 1.241 546 C CA -0.695 58.436 59.018 0.189 0.000 2.352 546 C CB 0.892 28.797 27.740 0.274 0.000 2.490 546 C HN 0.696 nan 8.230 nan 0.000 0.583 547 V N 3.985 123.966 119.914 0.111 0.000 2.686 547 V HA 0.379 4.498 4.120 -0.003 0.000 0.306 547 V C -0.559 175.549 176.094 0.023 0.000 1.065 547 V CA -0.312 62.025 62.300 0.061 0.000 0.894 547 V CB 1.831 33.679 31.823 0.042 0.000 1.004 547 V HN 0.935 nan 8.190 nan 0.000 0.424 551 N N 1.356 120.046 118.700 -0.016 0.000 2.467 551 N HA 0.050 4.789 4.740 -0.003 0.000 0.184 551 N C 1.265 176.785 175.510 0.017 0.000 1.106 551 N CA 0.548 53.612 53.050 0.023 0.000 0.892 551 N CB 0.613 39.126 38.487 0.044 0.000 0.969 551 N HN -0.013 nan 8.380 nan 0.000 0.454 552 V N 0.607 120.450 119.914 -0.117 0.000 2.685 552 V HA -0.066 4.052 4.120 -0.003 0.000 0.244 552 V C 1.980 178.073 176.094 -0.003 0.000 1.054 552 V CA 1.088 63.250 62.300 -0.231 0.000 1.076 552 V CB -0.198 31.339 31.823 -0.476 0.000 0.725 552 V HN 0.226 nan 8.190 nan 0.000 0.467 553 Q N 0.592 120.368 119.800 -0.040 0.000 2.119 553 Q HA -0.021 4.317 4.340 -0.003 0.000 0.201 553 Q C 0.529 176.589 176.000 0.100 0.000 0.972 553 Q CA 1.039 56.822 55.803 -0.034 0.000 0.847 553 Q CB 0.082 28.739 28.738 -0.135 0.000 0.903 553 Q HN 0.522 nan 8.270 nan 0.000 0.433 554 R N 1.202 121.750 120.500 0.080 0.000 2.521 554 R HA 0.210 4.549 4.340 -0.003 0.000 0.295 554 R C -0.814 175.552 176.300 0.110 0.000 1.183 554 R CA -0.228 55.930 56.100 0.098 0.000 0.957 554 R CB 1.470 31.808 30.300 0.064 0.000 1.171 554 R HN 0.068 nan 8.270 nan 0.000 0.494 555 T N -0.551 114.091 114.554 0.147 0.000 2.882 555 T HA 0.456 4.804 4.350 -0.003 0.000 0.287 555 T C 0.575 175.332 174.700 0.095 0.000 1.014 555 T CA -0.406 61.787 62.100 0.154 0.000 1.049 555 T CB 1.623 70.606 68.868 0.193 0.000 1.001 555 T HN 0.545 nan 8.240 nan 0.000 0.525 556 T N -1.065 113.538 114.554 0.081 0.000 2.896 556 T HA 0.555 4.904 4.350 -0.003 0.000 0.297 556 T C -2.395 172.330 174.700 0.042 0.000 1.108 556 T CA -1.916 60.215 62.100 0.052 0.000 1.004 556 T CB 1.571 70.465 68.868 0.042 0.000 1.159 556 T HN 0.267 nan 8.240 nan 0.000 0.499 557 P HA -0.113 nan 4.420 nan 0.000 0.216 557 P C 1.465 178.775 177.300 0.016 0.000 1.153 557 P CA 1.269 64.377 63.100 0.013 0.000 0.858 557 P CB 0.064 31.766 31.700 0.004 0.000 0.789 558 Q N -0.935 118.877 119.800 0.020 0.000 2.050 558 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 558 Q C 2.243 178.262 176.000 0.031 0.000 0.980 558 Q CA 2.466 58.281 55.803 0.020 0.000 0.840 558 Q CB -1.447 27.302 28.738 0.018 0.000 0.898 558 Q HN 0.385 nan 8.270 nan 0.000 0.424 559 T N -1.256 113.325 114.554 0.044 0.000 2.857 559 T HA -0.051 4.298 4.350 -0.003 0.000 0.266 559 T C 1.817 176.563 174.700 0.076 0.000 1.048 559 T CA 0.739 62.876 62.100 0.061 0.000 1.139 559 T CB -0.326 68.586 68.868 0.074 0.000 0.874 559 T HN 0.123 nan 8.240 nan 0.000 0.455 560 L N 1.265 122.528 121.223 0.068 0.000 2.046 560 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 560 L C 3.219 180.104 176.870 0.026 0.000 1.077 560 L CA 1.384 56.251 54.840 0.047 0.000 0.747 560 L CB -0.716 41.346 42.059 0.004 0.000 0.896 560 L HN 0.385 nan 8.230 nan 0.000 0.432 561 S N 0.258 115.971 115.700 0.021 0.000 2.359 561 S HA -0.199 4.269 4.470 -0.003 0.000 0.224 561 S C 1.873 176.495 174.600 0.036 0.000 1.035 561 S CA 1.696 59.908 58.200 0.020 0.000 1.018 561 S CB -0.250 62.956 63.200 0.010 0.000 0.876 561 S HN 0.436 nan 8.310 nan 0.000 0.448 562 N N 1.490 120.214 118.700 0.039 0.000 2.061 562 N HA -0.112 4.626 4.740 -0.003 0.000 0.193 562 N C 1.686 177.227 175.510 0.051 0.000 1.030 562 N CA 1.463 54.539 53.050 0.044 0.000 0.856 562 N CB -0.908 37.604 38.487 0.042 0.000 1.023 562 N HN 0.419 nan 8.380 nan 0.000 0.424 563 L N 0.918 122.177 121.223 0.059 0.000 2.056 563 L HA -0.060 4.279 4.340 -0.003 0.000 0.207 563 L C 2.239 179.132 176.870 0.038 0.000 1.078 563 L CA 1.455 56.334 54.840 0.065 0.000 0.749 563 L CB -0.838 41.282 42.059 0.102 0.000 0.901 563 L HN 0.139 nan 8.230 nan 0.000 0.433 564 C N -0.635 118.683 119.300 0.029 0.000 2.413 564 C HA -0.164 4.295 4.460 -0.003 0.000 0.276 564 C C 2.778 177.806 174.990 0.063 0.000 1.248 564 C CA 0.970 60.006 59.018 0.029 0.000 1.742 564 C CB -1.090 26.676 27.740 0.043 0.000 2.017 564 C HN 0.578 nan 8.230 nan 0.000 0.481 565 L N 0.290 121.561 121.223 0.080 0.000 2.056 565 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 565 L C 2.634 179.536 176.870 0.053 0.000 1.078 565 L CA 1.551 56.447 54.840 0.093 0.000 0.749 565 L CB -0.531 41.580 42.059 0.087 0.000 0.901 565 L HN 0.381 nan 8.230 nan 0.000 0.433 566 K N 0.148 120.575 120.400 0.045 0.000 2.057 566 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 566 K C 2.031 178.644 176.600 0.022 0.000 1.049 566 K CA 1.338 57.648 56.287 0.038 0.000 0.931 566 K CB -0.173 32.355 32.500 0.047 0.000 0.714 566 K HN 0.233 nan 8.250 nan 0.000 0.440 567 I N 1.538 122.113 120.570 0.008 0.000 2.226 567 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 567 I C 2.454 178.548 176.117 -0.040 0.000 1.100 567 I CA 0.929 62.216 61.300 -0.022 0.000 1.374 567 I CB -0.372 37.598 38.000 -0.051 0.000 1.057 567 I HN 0.316 nan 8.210 nan 0.000 0.413 568 N N 1.074 119.749 118.700 -0.042 0.000 2.120 568 N HA -0.158 4.581 4.740 -0.003 0.000 0.188 568 N C 1.943 177.446 175.510 -0.011 0.000 1.024 568 N CA 1.476 54.468 53.050 -0.098 0.000 0.852 568 N CB 0.113 38.478 38.487 -0.204 0.000 1.003 568 N HN 0.120 nan 8.380 nan 0.000 0.424 569 V N 1.635 121.565 119.914 0.028 0.000 2.295 569 V HA -0.202 3.917 4.120 -0.003 0.000 0.246 569 V C 2.453 178.554 176.094 0.012 0.000 1.049 569 V CA 1.608 63.950 62.300 0.070 0.000 1.024 569 V CB -0.417 31.437 31.823 0.052 0.000 0.648 569 V HN 0.318 nan 8.190 nan 0.000 0.447 570 K N -0.387 120.008 120.400 -0.010 0.000 2.026 570 K HA -0.045 4.274 4.320 -0.003 0.000 0.208 570 K C 1.877 178.439 176.600 -0.063 0.000 1.048 570 K CA 1.297 57.567 56.287 -0.028 0.000 0.929 570 K CB -0.149 32.341 32.500 -0.016 0.000 0.713 570 K HN 0.370 nan 8.250 nan 0.000 0.439 571 L N -0.708 120.467 121.223 -0.080 0.000 2.585 571 L HA 0.097 4.436 4.340 -0.003 0.000 0.226 571 L C 2.025 178.797 176.870 -0.164 0.000 1.113 571 L CA 0.066 54.845 54.840 -0.103 0.000 0.876 571 L CB 0.015 42.022 42.059 -0.087 0.000 1.072 571 L HN 0.262 nan 8.230 nan 0.000 0.468 572 G N 0.366 109.026 108.800 -0.233 0.000 2.624 572 G HA2 0.080 4.038 3.960 -0.003 0.000 0.216 572 G HA3 0.080 4.038 3.960 -0.003 0.000 0.216 572 G C 0.874 175.365 174.900 -0.682 0.000 1.274 572 G CA 0.521 45.330 45.100 -0.484 0.000 0.856 572 G HN 0.358 nan 8.290 nan 0.000 0.555 573 G N 0.000 108.298 108.800 -0.837 0.000 5.446 573 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 573 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 573 G CA 0.000 44.810 45.100 -0.484 0.000 0.502 573 G HN 0.000 nan 8.290 nan 0.000 0.925