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 3luj_1_C DATA FIRST_RESID 441 DATA SEQUENCE QFHTGIEIKV WAIACFAPQR QCTEVHLKSF TEQLRKISRD AGMPIQGQPC DATA SEQUENCE FCKYAQGADS VEPMFRHLKN TYAGLQLVVV ILPGKTPVYA EVKRVGDTVL DATA SEQUENCE GMATQCVQMK NVQRTTPQTL SNLCLKINVK LG 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 0.000 175.822 176.000 -0.297 0.000 1.003 441 Q CA 0.000 55.711 55.803 -0.153 0.000 1.022 441 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 442 F N 4.993 124.793 119.950 -0.251 0.000 2.538 442 F HA 0.180 4.705 4.527 -0.004 0.000 0.371 442 F C 0.182 175.817 175.800 -0.275 0.000 1.087 442 F CA 0.291 58.161 58.000 -0.216 0.000 1.250 442 F CB 0.472 39.413 39.000 -0.099 0.000 1.110 442 F HN 0.117 nan 8.300 nan 0.000 0.570 443 H N 4.299 122.982 119.070 -0.646 0.000 2.517 443 H HA 0.220 4.775 4.556 -0.002 0.000 0.317 443 H C 0.377 175.444 175.328 -0.434 0.000 1.080 443 H CA -0.245 55.563 56.048 -0.401 0.000 1.301 443 H CB 0.987 30.563 29.762 -0.310 0.000 1.425 443 H HN 0.655 nan 8.280 nan 0.000 0.471 444 T N -0.988 113.567 114.554 0.003 0.000 2.847 444 T HA 0.432 4.781 4.350 -0.003 0.000 0.279 444 T C 1.349 176.060 174.700 0.018 0.000 0.984 444 T CA -0.009 62.131 62.100 0.066 0.000 0.988 444 T CB 1.437 70.375 68.868 0.116 0.000 1.040 444 T HN 0.751 nan 8.240 nan 0.000 0.528 445 G N 0.314 109.130 108.800 0.027 0.000 2.217 445 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.246 445 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.246 445 G C 0.178 175.069 174.900 -0.016 0.000 0.990 445 G CA -0.046 45.057 45.100 0.006 0.000 0.627 445 G HN 0.937 nan 8.290 nan 0.000 0.522 446 I N 1.658 122.205 120.570 -0.037 0.000 2.598 446 I HA 0.295 4.464 4.170 -0.003 0.000 0.284 446 I C 0.274 176.372 176.117 -0.032 0.000 1.140 446 I CA 0.664 61.932 61.300 -0.053 0.000 1.420 446 I CB 0.542 38.487 38.000 -0.093 0.000 1.387 446 I HN 0.180 nan 8.210 nan 0.000 0.553 447 E N 6.978 127.161 120.200 -0.029 0.000 2.244 447 E HA 0.381 4.729 4.350 -0.003 0.000 0.260 447 E C -1.058 175.528 176.600 -0.023 0.000 0.884 447 E CA -0.676 55.712 56.400 -0.021 0.000 0.777 447 E CB 1.970 31.669 29.700 -0.003 0.000 1.197 447 E HN 0.359 nan 8.360 nan 0.000 0.416 448 I N 3.835 124.376 120.570 -0.047 0.000 2.269 448 I HA 0.139 4.307 4.170 -0.003 0.000 0.293 448 I C 0.829 176.978 176.117 0.053 0.000 1.106 448 I CA 0.079 61.354 61.300 -0.042 0.000 1.248 448 I CB 0.321 38.211 38.000 -0.182 0.000 1.444 448 I HN 0.524 nan 8.210 nan 0.000 0.497 449 K N 3.463 123.929 120.400 0.109 0.000 2.313 449 K HA 0.221 4.540 4.320 -0.003 0.000 0.197 449 K C 0.174 176.906 176.600 0.220 0.000 1.061 449 K CA 0.543 56.924 56.287 0.157 0.000 0.980 449 K CB 0.762 33.314 32.500 0.088 0.000 0.888 449 K HN 0.315 nan 8.250 nan 0.000 0.502 450 V N 3.693 123.721 119.914 0.189 0.000 2.313 450 V HA 0.307 4.425 4.120 -0.003 0.000 0.278 450 V C -0.864 175.353 176.094 0.205 0.000 1.017 450 V CA -0.789 61.592 62.300 0.136 0.000 0.823 450 V CB 0.551 32.418 31.823 0.073 0.000 1.010 450 V HN 0.273 nan 8.190 nan 0.000 0.443 451 W N 3.810 125.068 121.300 -0.071 0.000 3.118 451 W HA 0.924 5.584 4.660 -0.001 0.000 0.328 451 W C -1.145 175.318 176.519 -0.094 0.000 1.239 451 W CA -1.273 56.024 57.345 -0.080 0.000 1.176 451 W CB 1.757 31.191 29.460 -0.044 0.000 1.433 451 W HN 0.610 nan 8.180 nan 0.000 0.562 452 A N 2.152 124.940 122.820 -0.053 0.000 2.469 452 A HA 0.872 5.190 4.320 -0.003 0.000 0.299 452 A C -1.696 175.900 177.584 0.019 0.000 1.098 452 A CA -1.016 50.907 52.037 -0.191 0.000 0.737 452 A CB 1.887 20.756 19.000 -0.218 0.000 1.312 452 A HN 0.590 nan 8.150 nan 0.000 0.414 453 I N 1.066 121.650 120.570 0.023 0.000 2.406 453 I HA 0.552 4.720 4.170 -0.003 0.000 0.290 453 I C 0.274 176.475 176.117 0.139 0.000 0.999 453 I CA -0.432 60.931 61.300 0.104 0.000 1.124 453 I CB 1.994 40.011 38.000 0.029 0.000 1.289 453 I HN 0.709 nan 8.210 nan 0.000 0.441 454 A N 5.608 128.524 122.820 0.161 0.000 2.293 454 A HA 0.433 4.751 4.320 -0.003 0.000 0.312 454 A C -0.729 176.861 177.584 0.010 0.000 1.309 454 A CA -0.378 51.737 52.037 0.131 0.000 0.839 454 A CB 0.895 20.130 19.000 0.391 0.000 1.155 454 A HN 0.816 nan 8.150 nan 0.000 0.501 455 C N 3.768 122.927 119.300 -0.234 0.000 2.223 455 C HA 0.609 5.068 4.460 -0.003 0.000 0.324 455 C C 0.454 175.326 174.990 -0.196 0.000 1.196 455 C CA -0.447 58.451 59.018 -0.199 0.000 1.628 455 C CB -1.764 25.698 27.740 -0.462 0.000 2.229 455 C HN 0.810 nan 8.230 nan 0.000 0.486 456 F N 3.584 123.583 119.950 0.082 0.000 2.765 456 F HA 0.299 4.824 4.527 -0.003 0.000 0.302 456 F C 1.673 177.533 175.800 0.099 0.000 1.111 456 F CA 0.325 58.383 58.000 0.097 0.000 1.359 456 F CB -0.216 38.829 39.000 0.076 0.000 1.097 456 F HN 0.712 nan 8.300 nan 0.000 0.577 457 A N 0.978 123.928 122.820 0.216 0.000 2.388 457 A HA 0.441 4.759 4.320 -0.003 0.000 0.257 457 A C -2.305 175.389 177.584 0.183 0.000 1.095 457 A CA -1.460 50.673 52.037 0.159 0.000 0.791 457 A CB -0.274 18.787 19.000 0.102 0.000 1.029 457 A HN -0.091 nan 8.150 nan 0.000 0.489 458 P HA 0.056 nan 4.420 nan 0.000 0.268 458 P C 0.542 177.825 177.300 -0.027 0.000 1.205 458 P CA -0.057 63.064 63.100 0.034 0.000 0.771 458 P CB 0.565 32.266 31.700 0.003 0.000 0.858 459 Q N 3.734 123.363 119.800 -0.286 0.000 2.096 459 Q HA -0.246 4.092 4.340 -0.003 0.000 0.204 459 Q C 1.977 177.854 176.000 -0.205 0.000 0.982 459 Q CA 1.593 57.051 55.803 -0.575 0.000 0.850 459 Q CB -0.137 27.965 28.738 -1.061 0.000 0.901 459 Q HN 0.360 nan 8.270 nan 0.000 0.422 460 R N -0.441 119.973 120.500 -0.143 0.000 2.241 460 R HA -0.162 4.176 4.340 -0.003 0.000 0.224 460 R C 1.538 177.824 176.300 -0.024 0.000 1.101 460 R CA 1.723 57.784 56.100 -0.065 0.000 0.995 460 R CB -0.100 30.168 30.300 -0.054 0.000 0.870 460 R HN 0.406 nan 8.270 nan 0.000 0.463 461 Q N -0.532 119.250 119.800 -0.030 0.000 2.394 461 Q HA 0.100 4.438 4.340 -0.003 0.000 0.218 461 Q C 0.143 176.085 176.000 -0.096 0.000 0.907 461 Q CA 0.449 56.227 55.803 -0.043 0.000 0.919 461 Q CB 1.041 29.760 28.738 -0.033 0.000 1.051 461 Q HN 0.298 nan 8.270 nan 0.000 0.538 462 C N 2.724 122.018 119.300 -0.010 0.000 2.978 462 C HA 0.371 4.829 4.460 -0.003 0.000 0.274 462 C C 0.637 175.784 174.990 0.261 0.000 1.087 462 C CA -0.659 58.362 59.018 0.005 0.000 1.453 462 C CB -0.657 27.104 27.740 0.036 0.000 1.838 462 C HN 0.450 nan 8.230 nan 0.000 0.470 463 T N 0.729 115.533 114.554 0.418 0.000 2.788 463 T HA 0.264 4.613 4.350 -0.003 0.000 0.287 463 T C 1.163 176.061 174.700 0.331 0.000 1.007 463 T CA 0.023 62.329 62.100 0.344 0.000 1.005 463 T CB 0.785 69.807 68.868 0.256 0.000 1.012 463 T HN 0.699 nan 8.240 nan 0.000 0.530 464 E N -0.233 120.113 120.200 0.244 0.000 2.118 464 E HA -0.125 4.224 4.350 -0.003 0.000 0.195 464 E C 2.041 178.708 176.600 0.111 0.000 0.992 464 E CA 1.030 57.536 56.400 0.176 0.000 0.804 464 E CB -0.258 29.512 29.700 0.117 0.000 0.741 464 E HN 0.473 nan 8.360 nan 0.000 0.458 465 V N 0.673 120.617 119.914 0.050 0.000 2.548 465 V HA -0.233 3.886 4.120 -0.003 0.000 0.249 465 V C 1.627 177.711 176.094 -0.018 0.000 1.055 465 V CA 1.920 64.208 62.300 -0.020 0.000 1.065 465 V CB -0.311 31.455 31.823 -0.095 0.000 0.681 465 V HN 0.284 nan 8.190 nan 0.000 0.462 466 H N -0.243 118.881 119.070 0.089 0.000 2.321 466 H HA -0.114 4.440 4.556 -0.003 0.000 0.300 466 H C 2.174 177.586 175.328 0.140 0.000 1.087 466 H CA 2.313 58.421 56.048 0.100 0.000 1.319 466 H CB -0.181 29.628 29.762 0.078 0.000 1.379 466 H HN 0.354 nan 8.280 nan 0.000 0.501 467 L N 0.387 121.763 121.223 0.256 0.000 2.083 467 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 467 L C 2.189 179.220 176.870 0.268 0.000 1.083 467 L CA 1.297 56.276 54.840 0.233 0.000 0.752 467 L CB -0.285 41.848 42.059 0.123 0.000 0.899 467 L HN 0.254 nan 8.230 nan 0.000 0.433 468 K N -0.631 119.872 120.400 0.172 0.000 2.103 468 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 468 K C 2.420 179.101 176.600 0.135 0.000 1.052 468 K CA 1.299 57.666 56.287 0.133 0.000 0.945 468 K CB -0.112 32.432 32.500 0.074 0.000 0.722 468 K HN 0.143 nan 8.250 nan 0.000 0.443 469 S N 1.092 116.877 115.700 0.141 0.000 2.356 469 S HA -0.178 4.290 4.470 -0.003 0.000 0.223 469 S C 1.847 176.546 174.600 0.164 0.000 1.032 469 S CA 1.036 59.311 58.200 0.125 0.000 1.005 469 S CB -0.344 62.925 63.200 0.115 0.000 0.867 469 S HN 0.355 nan 8.310 nan 0.000 0.449 470 F N 2.312 122.317 119.950 0.092 0.000 2.095 470 F HA -0.096 4.429 4.527 -0.002 0.000 0.298 470 F C 2.301 178.157 175.800 0.093 0.000 1.104 470 F CA 2.259 60.314 58.000 0.091 0.000 1.232 470 F CB -1.155 37.909 39.000 0.106 0.000 0.987 470 F HN 0.192 nan 8.300 nan 0.000 0.475 471 T N -0.042 114.532 114.554 0.033 0.000 2.684 471 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 471 T C 1.664 176.324 174.700 -0.067 0.000 1.036 471 T CA 1.711 63.799 62.100 -0.021 0.000 1.148 471 T CB -0.418 68.598 68.868 0.248 0.000 0.863 471 T HN 0.362 nan 8.240 nan 0.000 0.436 472 E N 1.109 121.306 120.200 -0.005 0.000 2.085 472 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 472 E C 2.335 178.898 176.600 -0.063 0.000 0.994 472 E CA 1.335 57.728 56.400 -0.011 0.000 0.801 472 E CB -0.278 29.431 29.700 0.016 0.000 0.743 472 E HN 0.295 nan 8.360 nan 0.000 0.453 473 Q N -0.175 119.571 119.800 -0.089 0.000 2.084 473 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 473 Q C 2.308 178.199 176.000 -0.182 0.000 0.978 473 Q CA 1.176 56.916 55.803 -0.106 0.000 0.844 473 Q CB -0.618 28.080 28.738 -0.066 0.000 0.898 473 Q HN 0.362 nan 8.270 nan 0.000 0.426 474 L N 0.972 121.990 121.223 -0.342 0.000 2.046 474 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 474 L C 2.406 179.131 176.870 -0.241 0.000 1.077 474 L CA 1.696 56.310 54.840 -0.377 0.000 0.747 474 L CB -0.451 41.221 42.059 -0.645 0.000 0.896 474 L HN 0.049 nan 8.230 nan 0.000 0.432 475 R N 0.083 120.468 120.500 -0.191 0.000 2.094 475 R HA -0.217 4.121 4.340 -0.003 0.000 0.239 475 R C 2.296 178.545 176.300 -0.083 0.000 1.137 475 R CA 2.185 58.216 56.100 -0.114 0.000 0.943 475 R CB -0.259 30.015 30.300 -0.044 0.000 0.850 475 R HN 0.470 nan 8.270 nan 0.000 0.433 476 K N 0.099 120.455 120.400 -0.072 0.000 2.002 476 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 476 K C 2.212 178.781 176.600 -0.053 0.000 1.048 476 K CA 1.551 57.808 56.287 -0.050 0.000 0.930 476 K CB -0.310 32.165 32.500 -0.041 0.000 0.714 476 K HN 0.224 nan 8.250 nan 0.000 0.438 477 I N 1.291 121.822 120.570 -0.067 0.000 2.315 477 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 477 I C 2.350 178.437 176.117 -0.049 0.000 1.117 477 I CA 1.318 62.584 61.300 -0.056 0.000 1.404 477 I CB -0.066 37.901 38.000 -0.056 0.000 1.071 477 I HN 0.203 nan 8.210 nan 0.000 0.419 478 S N 0.608 116.268 115.700 -0.066 0.000 2.383 478 S HA -0.229 4.240 4.470 -0.003 0.000 0.227 478 S C 2.277 176.863 174.600 -0.022 0.000 1.026 478 S CA 0.730 58.901 58.200 -0.048 0.000 0.981 478 S CB -0.610 62.526 63.200 -0.107 0.000 0.818 478 S HN 0.456 nan 8.310 nan 0.000 0.472 479 R N 1.304 121.783 120.500 -0.035 0.000 2.073 479 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 479 R C 1.504 177.797 176.300 -0.012 0.000 1.134 479 R CA 1.982 58.071 56.100 -0.019 0.000 0.952 479 R CB -0.778 29.509 30.300 -0.021 0.000 0.850 479 R HN 0.413 nan 8.270 nan 0.000 0.433 480 D N 0.128 120.514 120.400 -0.023 0.000 2.144 480 D HA -0.117 4.521 4.640 -0.003 0.000 0.199 480 D C 1.299 177.575 176.300 -0.040 0.000 0.984 480 D CA 1.445 55.427 54.000 -0.030 0.000 0.834 480 D CB -0.106 40.671 40.800 -0.038 0.000 0.955 480 D HN 0.326 nan 8.370 nan 0.000 0.465 481 A N -0.328 122.470 122.820 -0.036 0.000 2.259 481 A HA 0.421 4.739 4.320 -0.003 0.000 0.208 481 A C 1.582 179.193 177.584 0.044 0.000 1.201 481 A CA 0.807 52.801 52.037 -0.071 0.000 0.824 481 A CB -0.408 18.545 19.000 -0.079 0.000 0.838 481 A HN 0.215 nan 8.150 nan 0.000 0.485 482 G N -0.020 108.818 108.800 0.064 0.000 2.221 482 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.265 482 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.265 482 G C 0.199 175.197 174.900 0.164 0.000 1.041 482 G CA 0.663 45.828 45.100 0.108 0.000 0.807 482 G HN 1.285 nan 8.290 nan 0.000 0.502 483 M N -1.681 118.000 119.600 0.135 0.000 3.053 483 M HA 0.397 4.875 4.480 -0.003 0.000 0.293 483 M C -2.821 173.476 176.300 -0.005 0.000 1.470 483 M CA -1.972 53.367 55.300 0.065 0.000 0.582 483 M CB 1.500 34.144 32.600 0.073 0.000 1.435 483 M HN -0.068 nan 8.290 nan 0.000 0.451 484 P HA 0.106 nan 4.420 nan 0.000 0.260 484 P C -0.642 176.607 177.300 -0.086 0.000 1.185 484 P CA 0.695 63.772 63.100 -0.039 0.000 0.763 484 P CB 0.575 32.267 31.700 -0.014 0.000 0.776 485 I N 3.270 123.749 120.570 -0.152 0.000 2.315 485 I HA 0.149 4.317 4.170 -0.003 0.000 0.291 485 I C 1.321 177.368 176.117 -0.117 0.000 1.006 485 I CA -0.673 60.465 61.300 -0.272 0.000 1.265 485 I CB 0.886 38.561 38.000 -0.541 0.000 1.387 485 I HN 0.369 nan 8.210 nan 0.000 0.475 486 Q N 4.695 124.517 119.800 0.036 0.000 2.315 486 Q HA -0.004 4.334 4.340 -0.003 0.000 0.289 486 Q C 1.243 177.462 176.000 0.365 0.000 1.044 486 Q CA 0.486 56.411 55.803 0.203 0.000 0.920 486 Q CB 1.135 30.027 28.738 0.256 0.000 1.214 486 Q HN 0.913 nan 8.270 nan 0.000 0.392 487 G N 2.964 111.895 108.800 0.219 0.000 2.470 487 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.220 487 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.220 487 G C 0.389 175.431 174.900 0.236 0.000 1.121 487 G CA 0.500 45.728 45.100 0.213 0.000 0.766 487 G HN 0.608 nan 8.290 nan 0.000 0.553 488 Q N 1.077 120.981 119.800 0.173 0.000 2.394 488 Q HA 0.365 4.703 4.340 -0.003 0.000 0.259 488 Q C -2.463 173.378 176.000 -0.266 0.000 1.021 488 Q CA -2.662 53.134 55.803 -0.012 0.000 0.805 488 Q CB 2.333 31.062 28.738 -0.016 0.000 1.226 488 Q HN 0.073 nan 8.270 nan 0.000 0.476 489 P HA -0.024 nan 4.420 nan 0.000 0.269 489 P C 0.472 177.418 177.300 -0.591 0.000 1.209 489 P CA -0.096 62.266 63.100 -1.229 0.000 0.776 489 P CB 0.964 31.833 31.700 -1.385 0.000 0.876 490 C N 1.086 120.072 119.300 -0.523 0.000 2.522 490 C HA 0.399 4.857 4.460 -0.003 0.000 0.271 490 C C 0.505 175.316 174.990 -0.297 0.000 1.425 490 C CA -0.379 58.437 59.018 -0.337 0.000 1.751 490 C CB -2.033 25.474 27.740 -0.387 0.000 1.775 490 C HN 0.551 nan 8.230 nan 0.000 0.557 491 F N -0.628 119.012 119.950 -0.516 0.000 2.654 491 F HA 0.502 5.027 4.527 -0.003 0.000 0.314 491 F C -1.469 174.148 175.800 -0.306 0.000 1.116 491 F CA -0.724 57.058 58.000 -0.364 0.000 1.017 491 F CB 0.781 39.484 39.000 -0.495 0.000 1.285 491 F HN 0.088 nan 8.300 nan 0.000 0.448 492 C N 7.042 125.988 119.300 -0.590 0.000 2.789 492 C HA 0.698 5.156 4.460 -0.003 0.000 0.367 492 C C -1.638 172.999 174.990 -0.589 0.000 1.062 492 C CA -0.377 58.388 59.018 -0.422 0.000 1.297 492 C CB 0.344 27.909 27.740 -0.292 0.000 1.794 492 C HN 0.954 nan 8.230 nan 0.000 0.474 493 K N 3.679 123.769 120.400 -0.517 0.000 2.509 493 K HA 0.524 4.842 4.320 -0.003 0.000 0.266 493 K C -1.666 174.738 176.600 -0.326 0.000 0.987 493 K CA -0.563 55.486 56.287 -0.397 0.000 0.868 493 K CB 2.064 34.309 32.500 -0.424 0.000 1.421 493 K HN 0.548 nan 8.250 nan 0.000 0.444 494 Y N 0.339 120.549 120.300 -0.150 0.000 2.320 494 Y HA 0.580 5.129 4.550 -0.003 0.000 0.324 494 Y C 0.234 176.007 175.900 -0.210 0.000 1.190 494 Y CA -0.209 57.792 58.100 -0.166 0.000 1.215 494 Y CB 1.855 40.250 38.460 -0.108 0.000 1.221 494 Y HN 0.661 nan 8.280 nan 0.000 0.486 495 A N 1.998 124.707 122.820 -0.185 0.000 2.594 495 A HA 0.747 5.065 4.320 -0.003 0.000 0.291 495 A C -1.724 175.823 177.584 -0.061 0.000 1.105 495 A CA -0.787 51.116 52.037 -0.224 0.000 0.694 495 A CB 2.106 20.798 19.000 -0.512 0.000 1.291 495 A HN 0.565 nan 8.150 nan 0.000 0.410 496 Q N -0.225 119.641 119.800 0.110 0.000 2.323 496 Q HA 0.601 4.939 4.340 -0.003 0.000 0.271 496 Q C -0.300 175.841 176.000 0.235 0.000 1.048 496 Q CA 0.794 56.720 55.803 0.205 0.000 0.792 496 Q CB 2.029 30.832 28.738 0.109 0.000 1.280 496 Q HN 2.590 nan 8.270 nan 0.000 0.441 497 G N 1.559 110.505 108.800 0.244 0.000 2.785 497 G HA2 0.083 4.041 3.960 -0.003 0.000 0.686 497 G HA3 0.083 4.041 3.960 -0.003 0.000 0.686 497 G C 0.419 175.350 174.900 0.052 0.000 1.155 497 G CA -0.120 45.051 45.100 0.117 0.000 0.760 497 G HN 0.990 nan 8.290 nan 0.000 0.624 498 A N 1.138 123.925 122.820 -0.055 0.000 1.986 498 A HA -0.071 4.247 4.320 -0.003 0.000 0.220 498 A C 2.225 179.749 177.584 -0.100 0.000 1.171 498 A CA 2.574 54.523 52.037 -0.146 0.000 0.640 498 A CB -0.424 18.506 19.000 -0.117 0.000 0.811 498 A HN 1.633 nan 8.150 nan 0.000 0.451 499 D N -0.636 119.745 120.400 -0.031 0.000 2.310 499 D HA -0.045 4.593 4.640 -0.003 0.000 0.212 499 D C 1.519 177.826 176.300 0.012 0.000 0.965 499 D CA 1.355 55.346 54.000 -0.015 0.000 0.879 499 D CB -0.584 40.217 40.800 0.001 0.000 0.921 499 D HN 0.299 nan 8.370 nan 0.000 0.510 500 S N -0.651 115.093 115.700 0.073 0.000 2.528 500 S HA 0.058 4.526 4.470 -0.003 0.000 0.219 500 S C 2.041 176.715 174.600 0.125 0.000 0.985 500 S CA -0.068 58.212 58.200 0.134 0.000 0.914 500 S CB 0.217 63.554 63.200 0.229 0.000 0.776 500 S HN 0.156 nan 8.310 nan 0.000 0.526 501 V N 1.916 121.826 119.914 -0.008 0.000 2.233 501 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 501 V C 2.440 178.301 176.094 -0.388 0.000 1.050 501 V CA 2.203 64.320 62.300 -0.305 0.000 1.010 501 V CB -0.538 30.922 31.823 -0.605 0.000 0.637 501 V HN 0.536 nan 8.190 nan 0.000 0.444 502 E N 0.164 120.228 120.200 -0.226 0.000 2.077 502 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 502 E C -0.161 176.448 176.600 0.016 0.000 0.989 502 E CA 1.467 57.803 56.400 -0.106 0.000 0.800 502 E CB -0.802 28.863 29.700 -0.058 0.000 0.746 502 E HN 0.485 nan 8.360 nan 0.000 0.452 503 P HA -0.189 nan 4.420 nan 0.000 0.215 503 P C 1.531 178.913 177.300 0.137 0.000 1.153 503 P CA 1.451 64.595 63.100 0.074 0.000 0.853 503 P CB -0.160 31.574 31.700 0.056 0.000 0.788 504 M N -2.300 117.394 119.600 0.157 0.000 2.156 504 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 504 M C 1.593 178.107 176.300 0.357 0.000 1.067 504 M CA 1.900 57.353 55.300 0.254 0.000 1.131 504 M CB -0.368 32.402 32.600 0.283 0.000 1.368 504 M HN -0.223 nan 8.290 nan 0.000 0.416 505 F N 0.948 120.938 119.950 0.067 0.000 2.146 505 F HA -0.070 4.456 4.527 -0.003 0.000 0.298 505 F C 2.539 178.344 175.800 0.008 0.000 1.096 505 F CA 1.162 59.172 58.000 0.018 0.000 1.275 505 F CB -1.180 37.836 39.000 0.027 0.000 1.008 505 F HN 0.185 nan 8.300 nan 0.000 0.480 506 R N -0.793 119.844 120.500 0.229 0.000 2.091 506 R HA -0.233 4.106 4.340 -0.003 0.000 0.238 506 R C 2.106 178.470 176.300 0.106 0.000 1.136 506 R CA 1.832 58.010 56.100 0.131 0.000 0.959 506 R CB -0.954 29.411 30.300 0.108 0.000 0.856 506 R HN 0.350 nan 8.270 nan 0.000 0.437 507 H N 0.964 120.069 119.070 0.057 0.000 2.321 507 H HA -0.059 4.495 4.556 -0.003 0.000 0.300 507 H C 2.001 177.331 175.328 0.003 0.000 1.087 507 H CA 1.696 57.763 56.048 0.032 0.000 1.319 507 H CB -0.269 29.528 29.762 0.059 0.000 1.379 507 H HN 0.050 nan 8.280 nan 0.000 0.501 508 L N 0.181 121.332 121.223 -0.120 0.000 2.017 508 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 508 L C 2.742 179.560 176.870 -0.088 0.000 1.073 508 L CA 1.937 56.664 54.840 -0.189 0.000 0.745 508 L CB -0.494 41.378 42.059 -0.312 0.000 0.894 508 L HN 0.322 nan 8.230 nan 0.000 0.432 509 K N 0.183 120.539 120.400 -0.072 0.000 2.026 509 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 509 K C 1.770 178.332 176.600 -0.065 0.000 1.048 509 K CA 1.721 57.977 56.287 -0.051 0.000 0.929 509 K CB 0.021 32.507 32.500 -0.023 0.000 0.713 509 K HN 0.278 nan 8.250 nan 0.000 0.439 510 N N -0.300 118.347 118.700 -0.089 0.000 2.457 510 N HA -0.051 4.687 4.740 -0.003 0.000 0.180 510 N C 1.075 176.474 175.510 -0.186 0.000 1.050 510 N CA 1.080 54.069 53.050 -0.102 0.000 0.906 510 N CB 0.206 38.656 38.487 -0.062 0.000 0.968 510 N HN 0.237 nan 8.380 nan 0.000 0.445 511 T N -1.080 113.283 114.554 -0.318 0.000 3.042 511 T HA 0.121 4.469 4.350 -0.003 0.000 0.245 511 T C -0.070 174.265 174.700 -0.607 0.000 1.029 511 T CA 0.357 62.131 62.100 -0.544 0.000 1.120 511 T CB 0.086 68.390 68.868 -0.940 0.000 0.917 511 T HN 0.097 nan 8.240 nan 0.000 0.467 512 Y N 2.066 122.266 120.300 -0.166 0.000 2.593 512 Y HA 0.660 5.208 4.550 -0.003 0.000 0.331 512 Y C 0.364 176.215 175.900 -0.083 0.000 0.986 512 Y CA -1.537 56.498 58.100 -0.109 0.000 1.262 512 Y CB 0.250 38.640 38.460 -0.116 0.000 1.098 512 Y HN 0.092 nan 8.280 nan 0.000 0.506 513 A N 1.950 124.785 122.820 0.025 0.000 2.488 513 A HA 0.461 4.779 4.320 -0.003 0.000 0.249 513 A C 1.409 179.017 177.584 0.041 0.000 1.083 513 A CA 0.712 52.757 52.037 0.014 0.000 0.768 513 A CB -0.519 18.477 19.000 -0.007 0.000 1.017 513 A HN 1.435 nan 8.150 nan 0.000 0.496 514 G N 1.160 109.976 108.800 0.026 0.000 2.176 514 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.253 514 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.253 514 G C 0.321 175.240 174.900 0.032 0.000 0.979 514 G CA 0.090 45.206 45.100 0.027 0.000 0.641 514 G HN 1.044 nan 8.290 nan 0.000 0.530 515 L N 0.799 122.042 121.223 0.033 0.000 2.667 515 L HA 0.037 4.376 4.340 -0.003 0.000 0.278 515 L C 1.602 178.474 176.870 0.003 0.000 1.217 515 L CA 1.014 55.861 54.840 0.012 0.000 0.935 515 L CB 0.557 42.606 42.059 -0.018 0.000 1.193 515 L HN 0.519 nan 8.230 nan 0.000 0.493 516 Q N 4.580 124.395 119.800 0.026 0.000 2.396 516 Q HA 0.311 4.649 4.340 -0.003 0.000 0.220 516 Q C -0.360 175.643 176.000 0.006 0.000 0.900 516 Q CA 0.350 56.162 55.803 0.016 0.000 0.925 516 Q CB 1.144 29.899 28.738 0.029 0.000 1.065 516 Q HN 0.561 nan 8.270 nan 0.000 0.535 517 L N 0.605 121.849 121.223 0.035 0.000 2.592 517 L HA 0.398 4.736 4.340 -0.003 0.000 0.258 517 L C -1.770 175.129 176.870 0.049 0.000 0.926 517 L CA -0.672 54.187 54.840 0.032 0.000 0.885 517 L CB 2.488 44.581 42.059 0.056 0.000 1.380 517 L HN -0.202 nan 8.230 nan 0.000 0.415 518 V N 4.313 124.208 119.914 -0.031 0.000 2.357 518 V HA 0.361 4.479 4.120 -0.003 0.000 0.284 518 V C -0.005 176.136 176.094 0.079 0.000 1.018 518 V CA -0.609 61.667 62.300 -0.040 0.000 0.841 518 V CB 1.845 33.483 31.823 -0.310 0.000 0.991 518 V HN 0.434 nan 8.190 nan 0.000 0.437 519 V N 6.249 126.290 119.914 0.211 0.000 2.385 519 V HA 0.327 4.445 4.120 -0.003 0.000 0.269 519 V C 0.035 176.270 176.094 0.235 0.000 1.043 519 V CA -0.336 62.111 62.300 0.246 0.000 0.906 519 V CB 1.564 33.612 31.823 0.376 0.000 0.995 519 V HN 0.618 nan 8.190 nan 0.000 0.467 520 V N 7.086 127.138 119.914 0.229 0.000 2.357 520 V HA 0.454 4.572 4.120 -0.003 0.000 0.284 520 V C -0.158 176.074 176.094 0.231 0.000 1.018 520 V CA -0.503 61.973 62.300 0.293 0.000 0.841 520 V CB 1.486 33.521 31.823 0.353 0.000 0.991 520 V HN 0.655 nan 8.190 nan 0.000 0.437 521 I N 6.234 126.927 120.570 0.206 0.000 2.342 521 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 521 I C -0.120 176.107 176.117 0.185 0.000 1.010 521 I CA 0.236 61.604 61.300 0.114 0.000 1.308 521 I CB 1.019 39.019 38.000 -0.000 0.000 1.400 521 I HN 0.375 nan 8.210 nan 0.000 0.488 522 L N 8.393 129.692 121.223 0.127 0.000 2.322 522 L HA 0.491 4.829 4.340 -0.003 0.000 0.281 522 L C -2.132 174.785 176.870 0.078 0.000 1.014 522 L CA -1.695 53.221 54.840 0.127 0.000 0.815 522 L CB 1.771 43.892 42.059 0.103 0.000 1.247 522 L HN 0.392 nan 8.230 nan 0.000 0.421 523 P HA 0.151 nan 4.420 nan 0.000 0.231 523 P C 0.510 177.829 177.300 0.031 0.000 1.811 523 P CA 0.386 63.519 63.100 0.055 0.000 1.051 523 P CB 0.467 32.211 31.700 0.074 0.000 1.951 524 G N 3.065 111.873 108.800 0.014 0.000 2.598 524 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.244 524 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.244 524 G C -0.749 174.147 174.900 -0.006 0.000 1.302 524 G CA -0.581 44.518 45.100 -0.001 0.000 0.903 524 G HN 0.428 nan 8.290 nan 0.000 0.575 525 K N 0.698 121.090 120.400 -0.014 0.000 2.379 525 K HA 0.664 4.982 4.320 -0.003 0.000 0.284 525 K C 0.486 177.086 176.600 0.001 0.000 1.044 525 K CA 0.864 57.140 56.287 -0.019 0.000 0.974 525 K CB 1.109 33.594 32.500 -0.024 0.000 0.962 525 K HN 0.928 nan 8.250 nan 0.000 0.474 526 T N 2.559 117.120 114.554 0.012 0.000 2.957 526 T HA 0.362 4.710 4.350 -0.003 0.000 0.336 526 T C -2.269 172.447 174.700 0.026 0.000 1.462 526 T CA -1.517 60.593 62.100 0.017 0.000 1.073 526 T CB 1.001 69.880 68.868 0.018 0.000 1.319 526 T HN 0.240 nan 8.240 nan 0.000 0.485 527 P HA 0.019 nan 4.420 nan 0.000 0.225 527 P C 1.632 178.905 177.300 -0.046 0.000 1.148 527 P CA 0.390 63.486 63.100 -0.007 0.000 0.779 527 P CB 0.051 31.739 31.700 -0.020 0.000 0.780 528 V N -0.889 118.977 119.914 -0.079 0.000 2.324 528 V HA -0.297 3.821 4.120 -0.003 0.000 0.250 528 V C 2.246 178.241 176.094 -0.164 0.000 1.060 528 V CA 1.878 64.051 62.300 -0.212 0.000 1.042 528 V CB -1.289 30.340 31.823 -0.323 0.000 0.650 528 V HN 0.106 nan 8.190 nan 0.000 0.450 529 Y N 1.386 121.604 120.300 -0.136 0.000 2.128 529 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 529 Y C 2.397 178.255 175.900 -0.070 0.000 1.154 529 Y CA 1.739 59.788 58.100 -0.085 0.000 1.149 529 Y CB -0.636 37.798 38.460 -0.042 0.000 0.976 529 Y HN 0.150 nan 8.280 nan 0.000 0.505 530 A N -0.107 122.673 122.820 -0.066 0.000 1.940 530 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 530 A C 2.108 179.578 177.584 -0.190 0.000 1.176 530 A CA 2.053 54.011 52.037 -0.132 0.000 0.631 530 A CB -0.839 18.151 19.000 -0.017 0.000 0.814 530 A HN 0.579 nan 8.150 nan 0.000 0.446 531 E N -0.212 119.877 120.200 -0.185 0.000 2.072 531 E HA -0.087 4.262 4.350 -0.003 0.000 0.190 531 E C 1.803 178.261 176.600 -0.236 0.000 0.982 531 E CA 1.332 57.613 56.400 -0.198 0.000 0.803 531 E CB -0.397 29.173 29.700 -0.216 0.000 0.755 531 E HN 0.218 nan 8.360 nan 0.000 0.453 532 V N 1.197 120.941 119.914 -0.283 0.000 2.287 532 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 532 V C 2.267 178.323 176.094 -0.063 0.000 1.053 532 V CA 2.072 64.276 62.300 -0.161 0.000 1.027 532 V CB -0.487 31.273 31.823 -0.104 0.000 0.646 532 V HN 0.221 nan 8.190 nan 0.000 0.447 533 K N -0.172 120.085 120.400 -0.238 0.000 2.057 533 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 533 K C 2.185 178.727 176.600 -0.096 0.000 1.050 533 K CA 1.267 57.437 56.287 -0.195 0.000 0.935 533 K CB -0.565 31.725 32.500 -0.349 0.000 0.715 533 K HN 0.388 nan 8.250 nan 0.000 0.439 534 R N 0.929 121.367 120.500 -0.104 0.000 2.080 534 R HA -0.124 4.214 4.340 -0.003 0.000 0.236 534 R C 2.129 178.415 176.300 -0.023 0.000 1.137 534 R CA 1.630 57.694 56.100 -0.060 0.000 0.943 534 R CB -0.192 30.067 30.300 -0.068 0.000 0.846 534 R HN -0.049 nan 8.270 nan 0.000 0.431 535 V N 0.048 119.952 119.914 -0.017 0.000 2.358 535 V HA -0.118 4.000 4.120 -0.003 0.000 0.246 535 V C 2.391 178.568 176.094 0.138 0.000 1.047 535 V CA 1.999 64.330 62.300 0.050 0.000 1.035 535 V CB -0.818 31.010 31.823 0.009 0.000 0.658 535 V HN 0.663 nan 8.190 nan 0.000 0.452 536 G N -0.224 108.681 108.800 0.176 0.000 2.404 536 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.214 536 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.214 536 G C 1.211 176.134 174.900 0.039 0.000 1.189 536 G CA 0.956 46.129 45.100 0.121 0.000 0.789 536 G HN 0.506 nan 8.290 nan 0.000 0.533 537 D N -0.426 119.983 120.400 0.015 0.000 2.194 537 D HA 0.037 4.675 4.640 -0.003 0.000 0.204 537 D C 2.389 178.689 176.300 -0.000 0.000 0.964 537 D CA 1.202 55.201 54.000 -0.002 0.000 0.846 537 D CB 0.019 40.809 40.800 -0.016 0.000 0.962 537 D HN 0.266 nan 8.370 nan 0.000 0.490 538 T N -0.562 113.993 114.554 0.002 0.000 3.056 538 T HA 0.093 4.441 4.350 -0.003 0.000 0.243 538 T C 2.107 176.810 174.700 0.006 0.000 0.995 538 T CA 0.010 62.110 62.100 -0.000 0.000 1.091 538 T CB 0.393 69.257 68.868 -0.007 0.000 0.990 538 T HN -0.117 nan 8.240 nan 0.000 0.464 539 V N 1.539 121.462 119.914 0.015 0.000 2.302 539 V HA 0.147 4.265 4.120 -0.003 0.000 0.243 539 V C 2.050 178.161 176.094 0.027 0.000 1.036 539 V CA 1.430 63.742 62.300 0.020 0.000 1.020 539 V CB -0.343 31.494 31.823 0.023 0.000 0.657 539 V HN 0.356 nan 8.190 nan 0.000 0.453 540 L N -0.366 120.882 121.223 0.042 0.000 2.672 540 L HA 0.441 4.780 4.340 -0.003 0.000 0.236 540 L C 1.421 178.301 176.870 0.017 0.000 1.092 540 L CA 0.672 55.535 54.840 0.039 0.000 0.887 540 L CB 0.037 42.139 42.059 0.071 0.000 1.168 540 L HN 0.536 nan 8.230 nan 0.000 0.502 541 G N 1.892 110.699 108.800 0.012 0.000 2.333 541 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.296 541 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.296 541 G C -0.188 174.701 174.900 -0.019 0.000 1.059 541 G CA 0.190 45.287 45.100 -0.004 0.000 1.050 541 G HN 0.259 nan 8.290 nan 0.000 0.508 542 M N 0.267 119.850 119.600 -0.028 0.000 2.321 542 M HA 0.669 5.148 4.480 -0.003 0.000 0.315 542 M C 0.464 176.719 176.300 -0.074 0.000 1.052 542 M CA -0.540 54.718 55.300 -0.069 0.000 0.936 542 M CB 2.305 34.827 32.600 -0.130 0.000 1.639 542 M HN 0.561 nan 8.290 nan 0.000 0.433 543 A N 2.184 124.964 122.820 -0.068 0.000 2.477 543 A HA 0.545 4.864 4.320 -0.003 0.000 0.246 543 A C 0.229 177.770 177.584 -0.072 0.000 1.078 543 A CA -0.018 51.987 52.037 -0.053 0.000 0.770 543 A CB -0.175 18.801 19.000 -0.041 0.000 1.011 543 A HN 0.833 nan 8.150 nan 0.000 0.494 544 T N 0.192 114.723 114.554 -0.038 0.000 2.900 544 T HA 0.625 4.973 4.350 -0.003 0.000 0.295 544 T C -0.849 173.874 174.700 0.040 0.000 1.044 544 T CA -0.741 61.349 62.100 -0.017 0.000 0.995 544 T CB 1.764 70.636 68.868 0.006 0.000 1.072 544 T HN 0.663 nan 8.240 nan 0.000 0.473 545 Q N 1.307 121.152 119.800 0.075 0.000 2.290 545 Q HA 0.550 4.888 4.340 -0.003 0.000 0.269 545 Q C -1.338 174.750 176.000 0.146 0.000 1.016 545 Q CA -0.462 55.401 55.803 0.101 0.000 0.754 545 Q CB 0.988 29.772 28.738 0.077 0.000 1.247 545 Q HN 1.000 nan 8.270 nan 0.000 0.451 546 C N 2.403 121.810 119.300 0.179 0.000 2.466 546 C HA 0.865 5.323 4.460 -0.003 0.000 0.379 546 C C -0.176 174.897 174.990 0.140 0.000 1.251 546 C CA -0.619 58.519 59.018 0.200 0.000 2.263 546 C CB 0.810 28.739 27.740 0.316 0.000 2.511 546 C HN 0.720 nan 8.230 nan 0.000 0.573 547 V N 3.244 123.224 119.914 0.109 0.000 2.888 547 V HA 0.388 4.506 4.120 -0.003 0.000 0.309 547 V C -0.976 175.127 176.094 0.015 0.000 1.114 547 V CA -0.379 61.955 62.300 0.056 0.000 0.940 547 V CB 2.166 34.019 31.823 0.051 0.000 1.021 547 V HN 1.006 nan 8.190 nan 0.000 0.426 548 Q N 4.444 124.241 119.800 -0.005 0.000 2.332 548 Q HA 0.226 4.564 4.340 -0.003 0.000 0.263 548 Q C 1.108 177.077 176.000 -0.051 0.000 0.979 548 Q CA 0.076 55.867 55.803 -0.019 0.000 0.885 548 Q CB 1.393 30.119 28.738 -0.019 0.000 1.218 548 Q HN 0.886 nan 8.270 nan 0.000 0.405 549 M N 3.709 123.284 119.600 -0.041 0.000 2.143 549 M HA -0.290 4.188 4.480 -0.003 0.000 0.258 549 M C 1.759 178.008 176.300 -0.086 0.000 1.071 549 M CA 2.065 57.325 55.300 -0.068 0.000 1.088 549 M CB -0.074 32.508 32.600 -0.031 0.000 1.360 549 M HN 0.611 nan 8.290 nan 0.000 0.404 550 K N -0.752 119.616 120.400 -0.055 0.000 2.148 550 K HA -0.142 4.176 4.320 -0.003 0.000 0.204 550 K C 0.970 177.552 176.600 -0.031 0.000 1.050 550 K CA 2.084 58.344 56.287 -0.044 0.000 0.942 550 K CB -0.743 31.742 32.500 -0.024 0.000 0.724 550 K HN 0.543 nan 8.250 nan 0.000 0.446 551 N N 0.540 119.222 118.700 -0.031 0.000 2.461 551 N HA -0.018 4.720 4.740 -0.003 0.000 0.188 551 N C 1.059 176.562 175.510 -0.012 0.000 1.134 551 N CA 0.087 53.142 53.050 0.008 0.000 0.878 551 N CB 0.483 38.990 38.487 0.033 0.000 0.972 551 N HN -0.014 nan 8.380 nan 0.000 0.456 552 V N 0.476 120.297 119.914 -0.155 0.000 2.795 552 V HA -0.060 4.058 4.120 -0.003 0.000 0.243 552 V C 1.971 178.038 176.094 -0.045 0.000 1.069 552 V CA 1.090 63.204 62.300 -0.309 0.000 1.089 552 V CB -0.118 31.380 31.823 -0.542 0.000 0.756 552 V HN 0.213 nan 8.190 nan 0.000 0.471 553 Q N 0.475 120.235 119.800 -0.068 0.000 2.123 553 Q HA 0.016 4.354 4.340 -0.003 0.000 0.199 553 Q C 0.566 176.612 176.000 0.076 0.000 0.966 553 Q CA 0.969 56.742 55.803 -0.050 0.000 0.845 553 Q CB 0.138 28.778 28.738 -0.163 0.000 0.907 553 Q HN 0.520 nan 8.270 nan 0.000 0.439 554 R N 1.253 121.790 120.500 0.061 0.000 2.472 554 R HA 0.202 4.540 4.340 -0.003 0.000 0.294 554 R C -0.799 175.560 176.300 0.098 0.000 1.243 554 R CA -0.222 55.926 56.100 0.081 0.000 1.023 554 R CB 1.300 31.630 30.300 0.050 0.000 1.157 554 R HN 0.049 nan 8.270 nan 0.000 0.530 555 T N -0.410 114.227 114.554 0.138 0.000 2.910 555 T HA 0.425 4.773 4.350 -0.003 0.000 0.293 555 T C 0.532 175.288 174.700 0.093 0.000 1.015 555 T CA -0.352 61.839 62.100 0.152 0.000 1.094 555 T CB 1.573 70.563 68.868 0.202 0.000 0.968 555 T HN 0.528 nan 8.240 nan 0.000 0.521 556 T N -0.050 114.551 114.554 0.080 0.000 2.896 556 T HA 0.559 4.907 4.350 -0.003 0.000 0.297 556 T C -2.372 172.353 174.700 0.041 0.000 1.108 556 T CA -1.879 60.252 62.100 0.051 0.000 1.004 556 T CB 1.557 70.449 68.868 0.040 0.000 1.159 556 T HN 0.264 nan 8.240 nan 0.000 0.499 557 P HA -0.117 nan 4.420 nan 0.000 0.216 557 P C 1.605 178.913 177.300 0.015 0.000 1.153 557 P CA 1.300 64.407 63.100 0.012 0.000 0.858 557 P CB 0.068 31.770 31.700 0.003 0.000 0.789 558 Q N -0.949 118.861 119.800 0.017 0.000 2.096 558 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 558 Q C 2.207 178.224 176.000 0.029 0.000 0.982 558 Q CA 2.292 58.106 55.803 0.018 0.000 0.850 558 Q CB -0.989 27.758 28.738 0.015 0.000 0.901 558 Q HN 0.402 nan 8.270 nan 0.000 0.422 559 T N -1.046 113.533 114.554 0.042 0.000 2.904 559 T HA -0.037 4.311 4.350 -0.003 0.000 0.267 559 T C 1.870 176.616 174.700 0.076 0.000 1.059 559 T CA 0.577 62.713 62.100 0.059 0.000 1.137 559 T CB -0.278 68.632 68.868 0.070 0.000 0.879 559 T HN 0.118 nan 8.240 nan 0.000 0.467 560 L N 1.333 122.597 121.223 0.068 0.000 2.093 560 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 560 L C 3.215 180.102 176.870 0.027 0.000 1.085 560 L CA 1.325 56.194 54.840 0.048 0.000 0.755 560 L CB -0.693 41.368 42.059 0.003 0.000 0.904 560 L HN 0.375 nan 8.230 nan 0.000 0.435 561 S N 0.289 116.002 115.700 0.021 0.000 2.356 561 S HA -0.230 4.239 4.470 -0.003 0.000 0.223 561 S C 1.691 176.314 174.600 0.038 0.000 1.032 561 S CA 2.033 60.245 58.200 0.020 0.000 1.005 561 S CB -0.426 62.778 63.200 0.007 0.000 0.867 561 S HN 0.494 nan 8.310 nan 0.000 0.449 562 N N 0.542 119.266 118.700 0.039 0.000 2.061 562 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 562 N C 1.727 177.269 175.510 0.053 0.000 1.030 562 N CA 1.534 54.611 53.050 0.044 0.000 0.856 562 N CB -0.314 38.197 38.487 0.041 0.000 1.023 562 N HN 0.289 nan 8.380 nan 0.000 0.424 563 L N 0.966 122.225 121.223 0.061 0.000 2.027 563 L HA -0.101 4.237 4.340 -0.003 0.000 0.206 563 L C 2.079 178.977 176.870 0.045 0.000 1.074 563 L CA 1.522 56.402 54.840 0.067 0.000 0.745 563 L CB -0.659 41.462 42.059 0.103 0.000 0.898 563 L HN 0.272 nan 8.230 nan 0.000 0.433 564 C N -0.683 118.638 119.300 0.036 0.000 2.413 564 C HA -0.164 4.295 4.460 -0.003 0.000 0.277 564 C C 2.763 177.801 174.990 0.079 0.000 1.265 564 C CA 0.880 59.922 59.018 0.040 0.000 1.752 564 C CB -1.125 26.646 27.740 0.052 0.000 1.998 564 C HN 0.559 nan 8.230 nan 0.000 0.489 565 L N 0.299 121.579 121.223 0.095 0.000 2.093 565 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 565 L C 2.664 179.573 176.870 0.064 0.000 1.085 565 L CA 1.432 56.339 54.840 0.111 0.000 0.755 565 L CB -0.537 41.585 42.059 0.105 0.000 0.904 565 L HN 0.368 nan 8.230 nan 0.000 0.435 566 K N 0.216 120.647 120.400 0.052 0.000 2.057 566 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 566 K C 2.054 178.670 176.600 0.026 0.000 1.049 566 K CA 1.378 57.691 56.287 0.043 0.000 0.931 566 K CB -0.188 32.343 32.500 0.051 0.000 0.714 566 K HN 0.268 nan 8.250 nan 0.000 0.440 567 I N 1.444 122.022 120.570 0.013 0.000 2.315 567 I HA -0.270 3.898 4.170 -0.003 0.000 0.248 567 I C 2.415 178.508 176.117 -0.040 0.000 1.117 567 I CA 0.811 62.100 61.300 -0.017 0.000 1.404 567 I CB -0.346 37.629 38.000 -0.043 0.000 1.071 567 I HN 0.282 nan 8.210 nan 0.000 0.419 568 N N 1.053 119.729 118.700 -0.041 0.000 2.120 568 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 568 N C 1.938 177.432 175.510 -0.028 0.000 1.024 568 N CA 1.360 54.349 53.050 -0.102 0.000 0.852 568 N CB 0.148 38.511 38.487 -0.207 0.000 1.003 568 N HN 0.120 nan 8.380 nan 0.000 0.424 569 V N 1.727 121.652 119.914 0.018 0.000 2.295 569 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 569 V C 2.346 178.433 176.094 -0.011 0.000 1.049 569 V CA 1.568 63.896 62.300 0.047 0.000 1.024 569 V CB -0.375 31.476 31.823 0.047 0.000 0.648 569 V HN 0.319 nan 8.190 nan 0.000 0.447 570 K N -0.318 120.070 120.400 -0.020 0.000 2.147 570 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 570 K C 1.561 178.121 176.600 -0.066 0.000 1.049 570 K CA 1.177 57.445 56.287 -0.032 0.000 0.936 570 K CB -0.087 32.403 32.500 -0.016 0.000 0.722 570 K HN 0.396 nan 8.250 nan 0.000 0.446 571 L N -0.218 120.952 121.223 -0.090 0.000 2.808 571 L HA 0.216 4.554 4.340 -0.003 0.000 0.246 571 L C 1.012 177.774 176.870 -0.181 0.000 1.153 571 L CA -0.620 54.152 54.840 -0.112 0.000 0.956 571 L CB 0.687 42.690 42.059 -0.092 0.000 1.270 571 L HN 0.043 nan 8.230 nan 0.000 0.528 572 G N 0.000 108.641 108.800 -0.266 0.000 5.446 572 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 572 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 572 G CA 0.000 44.749 45.100 -0.585 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925