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 3e9t_1_A DATA FIRST_RESID 440 DATA SEQUENCE EFIRMYFEPG HYTVMENCGE FEVRVVRRGD ISTYASVEYE TQDGTASAGT DATA SEQUENCE DFVGRKGLLS FPPGVDEQRF RIEVIDDDVF EEDECFYIRL FNPSEGVKLA DATA SEQUENCE VPMIATVMIL DD 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 440 E HA 0.000 nan 4.350 nan 0.000 0.291 440 E C 0.000 176.702 176.600 0.169 0.000 1.382 440 E CA 0.000 56.470 56.400 0.117 0.000 0.976 440 E CB 0.000 29.718 29.700 0.031 0.000 0.812 441 F N 1.676 121.616 119.950 -0.017 0.000 2.735 441 F HA 0.507 5.050 4.527 0.026 0.000 0.308 441 F C -0.404 175.380 175.800 -0.028 0.000 1.112 441 F CA 0.031 58.021 58.000 -0.016 0.000 1.235 441 F CB 0.720 39.713 39.000 -0.012 0.000 1.027 441 F HN 0.311 nan 8.300 nan 0.000 0.528 442 I N 0.390 120.973 120.570 0.021 0.000 2.582 442 I HA 0.415 4.600 4.170 0.025 0.000 0.292 442 I C -0.583 175.494 176.117 -0.066 0.000 1.066 442 I CA -0.772 60.503 61.300 -0.041 0.000 1.053 442 I CB 2.231 40.190 38.000 -0.068 0.000 1.241 442 I HN -0.209 nan 8.210 nan 0.000 0.421 443 R N 5.947 126.409 120.500 -0.063 0.000 2.670 443 R HA 0.796 5.151 4.340 0.025 0.000 0.289 443 R C -1.170 175.100 176.300 -0.051 0.000 0.965 443 R CA -0.898 55.195 56.100 -0.011 0.000 0.899 443 R CB 2.668 33.011 30.300 0.071 0.000 1.173 443 R HN 0.526 nan 8.270 nan 0.000 0.456 444 M N 2.922 122.498 119.600 -0.039 0.000 2.464 444 M HA 0.495 4.990 4.480 0.025 0.000 0.308 444 M C -1.486 174.831 176.300 0.028 0.000 1.127 444 M CA -0.855 54.343 55.300 -0.170 0.000 0.913 444 M CB 2.144 34.572 32.600 -0.285 0.000 1.689 444 M HN 0.632 nan 8.290 nan 0.000 0.445 445 Y N -1.064 119.160 120.300 -0.125 0.000 2.677 445 Y HA 0.606 5.171 4.550 0.024 0.000 0.334 445 Y C -1.690 174.176 175.900 -0.056 0.000 1.196 445 Y CA -1.703 56.352 58.100 -0.075 0.000 1.059 445 Y CB 0.619 39.087 38.460 0.015 0.000 1.315 445 Y HN 0.440 nan 8.280 nan 0.000 0.455 446 F N 1.708 121.825 119.950 0.278 0.000 2.484 446 F HA 0.360 4.905 4.527 0.030 0.000 0.360 446 F C 0.471 176.414 175.800 0.237 0.000 1.101 446 F CA 0.469 58.602 58.000 0.222 0.000 1.251 446 F CB 0.872 40.018 39.000 0.244 0.000 1.132 446 F HN 0.596 nan 8.300 nan 0.000 0.570 447 E N 5.150 125.559 120.200 0.348 0.000 2.448 447 E HA 0.297 4.662 4.350 0.025 0.000 0.288 447 E C -2.799 173.896 176.600 0.159 0.000 0.936 447 E CA -2.180 54.355 56.400 0.225 0.000 0.809 447 E CB 1.447 31.256 29.700 0.183 0.000 1.408 447 E HN 0.174 nan 8.360 nan 0.000 0.393 448 P HA 0.113 nan 4.420 nan 0.000 0.269 448 P C 0.594 177.861 177.300 -0.055 0.000 1.215 448 P CA 0.120 63.147 63.100 -0.121 0.000 0.780 448 P CB 0.930 32.314 31.700 -0.526 0.000 0.898 449 G N -0.244 108.536 108.800 -0.033 0.000 2.683 449 G HA2 -0.035 3.940 3.960 0.025 0.000 0.213 449 G HA3 -0.035 3.940 3.960 0.025 0.000 0.213 449 G C -0.007 174.830 174.900 -0.105 0.000 1.142 449 G CA 0.721 45.846 45.100 0.042 0.000 0.793 449 G HN 0.601 nan 8.290 nan 0.000 0.534 450 H N -1.251 117.582 119.070 -0.396 0.000 2.679 450 H HA 0.625 5.198 4.556 0.027 0.000 0.360 450 H C -1.902 173.015 175.328 -0.686 0.000 1.105 450 H CA -1.077 54.745 56.048 -0.377 0.000 1.196 450 H CB 1.435 31.057 29.762 -0.233 0.000 1.636 450 H HN 0.019 nan 8.280 nan 0.000 0.531 451 Y N 2.574 122.222 120.300 -1.085 0.000 2.373 451 Y HA 0.374 4.934 4.550 0.017 0.000 0.336 451 Y C -0.312 175.044 175.900 -0.906 0.000 0.979 451 Y CA -0.858 56.788 58.100 -0.757 0.000 1.080 451 Y CB 2.444 40.539 38.460 -0.608 0.000 1.190 451 Y HN 0.568 nan 8.280 nan 0.000 0.446 452 T N 4.384 118.729 114.554 -0.349 0.000 2.770 452 T HA 0.596 4.961 4.350 0.025 0.000 0.283 452 T C -0.715 173.843 174.700 -0.236 0.000 0.988 452 T CA -0.659 61.316 62.100 -0.209 0.000 0.957 452 T CB 0.582 69.455 68.868 0.009 0.000 0.930 452 T HN 0.515 nan 8.240 nan 0.000 0.443 453 V N 1.674 121.417 119.914 -0.286 0.000 2.876 453 V HA 0.709 4.844 4.120 0.025 0.000 0.312 453 V C -0.472 175.542 176.094 -0.133 0.000 1.085 453 V CA -1.345 60.798 62.300 -0.261 0.000 0.945 453 V CB 2.007 33.524 31.823 -0.510 0.000 1.017 453 V HN 0.637 nan 8.190 nan 0.000 0.428 454 M N 2.066 121.625 119.600 -0.068 0.000 2.242 454 M HA 0.364 4.859 4.480 0.025 0.000 0.344 454 M C 1.330 177.630 176.300 -0.000 0.000 1.140 454 M CA 0.147 55.432 55.300 -0.024 0.000 1.160 454 M CB 0.468 33.065 32.600 -0.005 0.000 1.491 454 M HN 1.102 nan 8.290 nan 0.000 0.459 455 E N 2.110 122.318 120.200 0.013 0.000 2.219 455 E HA -0.227 4.138 4.350 0.025 0.000 0.198 455 E C 0.706 177.334 176.600 0.046 0.000 0.998 455 E CA 1.451 57.872 56.400 0.034 0.000 0.818 455 E CB 0.173 29.889 29.700 0.027 0.000 0.741 455 E HN 0.707 nan 8.360 nan 0.000 0.477 456 N N 0.313 119.036 118.700 0.038 0.000 2.279 456 N HA -0.037 4.718 4.740 0.025 0.000 0.226 456 N C 1.311 176.849 175.510 0.046 0.000 1.126 456 N CA 0.447 53.522 53.050 0.041 0.000 0.846 456 N CB -0.656 37.851 38.487 0.033 0.000 1.050 456 N HN 0.261 nan 8.380 nan 0.000 0.502 457 C N -2.974 116.361 119.300 0.058 0.000 2.481 457 C HA 0.507 4.982 4.460 0.025 0.000 0.275 457 C C 1.926 176.966 174.990 0.083 0.000 1.419 457 C CA 0.325 59.384 59.018 0.069 0.000 1.773 457 C CB -1.166 26.622 27.740 0.080 0.000 1.862 457 C HN 0.570 nan 8.230 nan 0.000 0.530 458 G N 0.799 109.652 108.800 0.088 0.000 5.155 458 G HA2 -0.215 3.760 3.960 0.025 0.000 0.239 458 G HA3 -0.215 3.760 3.960 0.025 0.000 0.239 458 G C -0.130 174.832 174.900 0.103 0.000 1.409 458 G CA 0.648 45.795 45.100 0.079 0.000 0.927 458 G HN 0.704 nan 8.290 nan 0.000 0.710 459 E N -0.446 119.819 120.200 0.109 0.000 2.408 459 E HA 0.633 4.998 4.350 0.025 0.000 0.275 459 E C -0.995 175.705 176.600 0.167 0.000 0.935 459 E CA -0.528 55.928 56.400 0.093 0.000 0.775 459 E CB 2.313 32.015 29.700 0.004 0.000 1.277 459 E HN 0.718 nan 8.360 nan 0.000 0.455 460 F N -1.204 118.716 119.950 -0.049 0.000 2.629 460 F HA 0.600 5.144 4.527 0.027 0.000 0.316 460 F C -0.795 174.895 175.800 -0.184 0.000 1.081 460 F CA -1.072 56.871 58.000 -0.096 0.000 0.954 460 F CB 1.269 40.210 39.000 -0.099 0.000 1.337 460 F HN 0.271 nan 8.300 nan 0.000 0.474 461 E N 1.658 121.764 120.200 -0.158 0.000 2.166 461 E HA 0.621 4.986 4.350 0.025 0.000 0.275 461 E C -1.692 174.645 176.600 -0.438 0.000 0.941 461 E CA -0.864 55.330 56.400 -0.344 0.000 0.784 461 E CB 2.024 31.631 29.700 -0.154 0.000 1.115 461 E HN 0.648 nan 8.360 nan 0.000 0.399 462 V N 4.378 123.781 119.914 -0.852 0.000 2.630 462 V HA 0.530 4.665 4.120 0.025 0.000 0.305 462 V C -0.059 175.719 176.094 -0.526 0.000 1.046 462 V CA -0.727 61.032 62.300 -0.903 0.000 0.934 462 V CB 1.733 32.667 31.823 -1.481 0.000 1.003 462 V HN 0.664 nan 8.190 nan 0.000 0.451 463 R N 2.147 122.628 120.500 -0.032 0.000 2.575 463 R HA 0.786 5.141 4.340 0.025 0.000 0.293 463 R C -2.049 174.372 176.300 0.202 0.000 0.983 463 R CA -0.380 55.760 56.100 0.067 0.000 0.887 463 R CB 2.148 32.504 30.300 0.093 0.000 1.184 463 R HN 0.551 nan 8.270 nan 0.000 0.445 464 V N 5.103 125.097 119.914 0.132 0.000 2.604 464 V HA 0.495 4.631 4.120 0.025 0.000 0.305 464 V C -0.208 175.943 176.094 0.094 0.000 1.043 464 V CA -0.718 61.622 62.300 0.066 0.000 0.888 464 V CB 1.803 33.654 31.823 0.047 0.000 0.995 464 V HN 0.630 nan 8.190 nan 0.000 0.429 465 V N 2.149 121.976 119.914 -0.144 0.000 2.919 465 V HA 0.753 4.888 4.120 0.025 0.000 0.316 465 V C -0.476 175.345 176.094 -0.455 0.000 1.077 465 V CA -0.973 61.195 62.300 -0.220 0.000 0.977 465 V CB 2.102 33.721 31.823 -0.341 0.000 1.039 465 V HN 0.843 nan 8.190 nan 0.000 0.441 466 R N 2.025 122.301 120.500 -0.373 0.000 2.494 466 R HA 0.620 4.975 4.340 0.025 0.000 0.305 466 R C -1.155 175.005 176.300 -0.234 0.000 0.959 466 R CA -0.730 55.109 56.100 -0.435 0.000 0.864 466 R CB 1.750 31.747 30.300 -0.506 0.000 1.159 466 R HN 0.835 nan 8.270 nan 0.000 0.446 467 R N 1.506 121.913 120.500 -0.154 0.000 2.750 467 R HA 0.580 4.936 4.340 0.025 0.000 0.281 467 R C 0.199 176.478 176.300 -0.036 0.000 0.972 467 R CA -0.170 55.904 56.100 -0.043 0.000 0.912 467 R CB 1.989 32.328 30.300 0.065 0.000 1.187 467 R HN 0.931 nan 8.270 nan 0.000 0.464 468 G N 1.679 110.472 108.800 -0.013 0.000 2.715 468 G HA2 -0.251 3.724 3.960 0.025 0.000 0.221 468 G HA3 -0.251 3.724 3.960 0.025 0.000 0.221 468 G C -0.980 173.945 174.900 0.043 0.000 1.204 468 G CA -0.123 44.981 45.100 0.008 0.000 1.063 468 G HN 0.546 nan 8.290 nan 0.000 0.586 469 D N 1.158 121.603 120.400 0.075 0.000 2.346 469 D HA 0.360 5.015 4.640 0.025 0.000 0.260 469 D C 1.306 177.619 176.300 0.022 0.000 1.252 469 D CA -0.315 53.729 54.000 0.073 0.000 0.895 469 D CB 0.918 41.780 40.800 0.102 0.000 1.097 469 D HN 0.237 nan 8.370 nan 0.000 0.489 470 I N 2.762 123.347 120.570 0.024 0.000 3.251 470 I HA -0.136 4.049 4.170 0.025 0.000 0.277 470 I C 2.021 178.156 176.117 0.029 0.000 1.268 470 I CA 0.738 62.050 61.300 0.019 0.000 1.449 470 I CB -0.015 37.999 38.000 0.023 0.000 1.083 470 I HN 0.409 nan 8.210 nan 0.000 0.464 471 S N -2.522 113.198 115.700 0.033 0.000 2.526 471 S HA 0.223 4.708 4.470 0.025 0.000 0.220 471 S C 0.828 175.456 174.600 0.047 0.000 1.017 471 S CA 0.149 58.371 58.200 0.036 0.000 0.930 471 S CB -0.352 62.866 63.200 0.029 0.000 0.856 471 S HN 0.358 nan 8.310 nan 0.000 0.497 472 T N -1.404 113.183 114.554 0.054 0.000 2.887 472 T HA 0.580 4.946 4.350 0.025 0.000 0.292 472 T C -0.841 173.929 174.700 0.117 0.000 1.087 472 T CA -0.879 61.272 62.100 0.084 0.000 1.009 472 T CB 0.846 69.759 68.868 0.075 0.000 1.203 472 T HN 0.190 nan 8.240 nan 0.000 0.518 473 Y N 1.177 121.499 120.300 0.036 0.000 2.511 473 Y HA 0.456 5.021 4.550 0.026 0.000 0.332 473 Y C -0.024 175.905 175.900 0.048 0.000 1.177 473 Y CA 0.345 58.478 58.100 0.054 0.000 1.422 473 Y CB -0.125 38.359 38.460 0.041 0.000 1.271 473 Y HN 1.063 nan 8.280 nan 0.000 0.550 474 A N 3.979 126.468 122.820 -0.551 0.000 2.556 474 A HA 0.805 5.140 4.320 0.025 0.000 0.294 474 A C -1.060 176.178 177.584 -0.576 0.000 1.091 474 A CA -0.143 51.634 52.037 -0.434 0.000 0.704 474 A CB 1.317 20.141 19.000 -0.293 0.000 1.300 474 A HN 1.028 nan 8.150 nan 0.000 0.406 475 S N -0.756 114.780 115.700 -0.273 0.000 2.607 475 S HA 0.857 5.342 4.470 0.025 0.000 0.273 475 S C -1.359 173.205 174.600 -0.059 0.000 1.148 475 S CA -0.407 57.738 58.200 -0.093 0.000 0.833 475 S CB 1.380 64.569 63.200 -0.018 0.000 1.130 475 S HN 2.201 nan 8.310 nan 0.000 0.470 476 V N 0.405 120.310 119.914 -0.015 0.000 3.147 476 V HA 0.550 4.685 4.120 0.025 0.000 0.299 476 V C -1.591 174.402 176.094 -0.169 0.000 1.302 476 V CA -0.571 61.668 62.300 -0.101 0.000 1.015 476 V CB 2.147 33.916 31.823 -0.090 0.000 1.086 476 V HN 1.097 nan 8.190 nan 0.000 0.437 477 E N 3.066 123.017 120.200 -0.415 0.000 2.250 477 E HA 0.620 4.985 4.350 0.025 0.000 0.265 477 E C -1.796 174.503 176.600 -0.502 0.000 1.033 477 E CA -0.440 55.570 56.400 -0.650 0.000 0.888 477 E CB 2.157 31.103 29.700 -1.257 0.000 1.151 477 E HN 0.671 nan 8.360 nan 0.000 0.412 478 Y N -1.425 118.670 120.300 -0.343 0.000 2.581 478 Y HA 0.574 5.140 4.550 0.026 0.000 0.345 478 Y C -1.155 174.892 175.900 0.245 0.000 1.036 478 Y CA -1.133 56.975 58.100 0.015 0.000 1.042 478 Y CB 1.409 39.818 38.460 -0.084 0.000 1.289 478 Y HN 0.487 nan 8.280 nan 0.000 0.471 479 E N 0.353 120.863 120.200 0.516 0.000 2.352 479 E HA 0.413 4.778 4.350 0.025 0.000 0.280 479 E C -1.370 175.479 176.600 0.414 0.000 0.930 479 E CA -1.131 55.479 56.400 0.349 0.000 0.765 479 E CB 2.108 31.966 29.700 0.264 0.000 1.219 479 E HN 0.799 nan 8.360 nan 0.000 0.434 480 T N 0.310 115.099 114.554 0.392 0.000 2.860 480 T HA 0.295 4.660 4.350 0.025 0.000 0.299 480 T C 0.018 174.929 174.700 0.351 0.000 1.045 480 T CA -0.452 61.883 62.100 0.392 0.000 1.071 480 T CB 0.879 69.993 68.868 0.410 0.000 0.985 480 T HN 0.636 nan 8.240 nan 0.000 0.537 481 Q N 0.132 120.163 119.800 0.385 0.000 2.377 481 Q HA 0.449 4.804 4.340 0.025 0.000 0.279 481 Q C -1.774 174.506 176.000 0.466 0.000 1.049 481 Q CA -1.119 54.901 55.803 0.360 0.000 0.825 481 Q CB 1.424 30.322 28.738 0.266 0.000 1.401 481 Q HN 0.475 nan 8.270 nan 0.000 0.404 482 D N 1.253 121.901 120.400 0.414 0.000 2.399 482 D HA 0.316 4.971 4.640 0.025 0.000 0.241 482 D C 0.275 176.828 176.300 0.422 0.000 1.133 482 D CA 0.763 55.019 54.000 0.427 0.000 0.890 482 D CB 1.317 42.272 40.800 0.258 0.000 1.201 482 D HN 0.728 nan 8.370 nan 0.000 0.432 483 G N -0.306 108.743 108.800 0.416 0.000 3.306 483 G HA2 0.122 4.097 3.960 0.025 0.000 0.202 483 G HA3 0.122 4.097 3.960 0.025 0.000 0.202 483 G C 0.966 176.015 174.900 0.248 0.000 1.673 483 G CA 0.210 45.546 45.100 0.393 0.000 0.776 483 G HN 0.463 nan 8.290 nan 0.000 0.740 484 T N -0.910 113.758 114.554 0.190 0.000 3.054 484 T HA 0.473 4.838 4.350 0.025 0.000 0.259 484 T C 1.102 175.882 174.700 0.134 0.000 1.092 484 T CA 0.849 63.026 62.100 0.130 0.000 1.121 484 T CB -0.001 68.920 68.868 0.087 0.000 0.912 484 T HN 0.651 nan 8.240 nan 0.000 0.489 485 A N 1.079 124.021 122.820 0.203 0.000 2.310 485 A HA 0.700 5.035 4.320 0.025 0.000 0.299 485 A C 0.033 177.809 177.584 0.320 0.000 1.147 485 A CA -0.598 51.592 52.037 0.254 0.000 0.818 485 A CB 0.798 20.026 19.000 0.381 0.000 1.096 485 A HN 0.301 nan 8.150 nan 0.000 0.495 486 S N 0.293 116.056 115.700 0.105 0.000 2.521 486 S HA 0.637 5.122 4.470 0.025 0.000 0.295 486 S C 0.132 174.315 174.600 -0.695 0.000 1.098 486 S CA -0.149 57.986 58.200 -0.108 0.000 0.999 486 S CB 1.662 64.814 63.200 -0.080 0.000 1.034 486 S HN 1.363 nan 8.310 nan 0.000 0.483 487 A N 1.390 123.626 122.820 -0.974 0.000 2.546 487 A HA 0.504 4.840 4.320 0.025 0.000 0.243 487 A C 1.502 178.738 177.584 -0.580 0.000 1.063 487 A CA 0.673 51.990 52.037 -1.200 0.000 0.757 487 A CB -0.983 17.648 19.000 -0.616 0.000 0.991 487 A HN 1.889 nan 8.150 nan 0.000 0.503 488 G N 1.254 109.751 108.800 -0.504 0.000 2.241 488 G HA2 -0.292 3.683 3.960 0.025 0.000 0.244 488 G HA3 -0.292 3.683 3.960 0.025 0.000 0.244 488 G C 1.008 175.780 174.900 -0.213 0.000 0.998 488 G CA 1.332 46.272 45.100 -0.268 0.000 0.621 488 G HN 2.033 nan 8.290 nan 0.000 0.519 489 T N -4.428 109.973 114.554 -0.254 0.000 3.058 489 T HA 0.282 4.648 4.350 0.025 0.000 0.247 489 T C 1.402 176.025 174.700 -0.129 0.000 0.987 489 T CA 1.402 63.410 62.100 -0.153 0.000 1.062 489 T CB 0.412 69.215 68.868 -0.108 0.000 1.048 489 T HN 0.087 nan 8.240 nan 0.000 0.468 490 D N 0.363 120.654 120.400 -0.181 0.000 2.455 490 D HA 0.308 4.963 4.640 0.025 0.000 0.228 490 D C 0.056 176.378 176.300 0.036 0.000 1.070 490 D CA 0.276 54.257 54.000 -0.031 0.000 0.881 490 D CB 1.007 41.857 40.800 0.083 0.000 1.087 490 D HN 0.570 nan 8.370 nan 0.000 0.498 491 F N -0.581 119.242 119.950 -0.213 0.000 2.686 491 F HA 0.471 5.004 4.527 0.011 0.000 0.311 491 F C -1.026 174.664 175.800 -0.184 0.000 1.128 491 F CA -1.655 56.199 58.000 -0.243 0.000 0.946 491 F CB 1.325 39.965 39.000 -0.600 0.000 1.336 491 F HN -0.294 nan 8.300 nan 0.000 0.457 492 V N 2.217 122.149 119.914 0.031 0.000 2.406 492 V HA 0.756 4.891 4.120 0.025 0.000 0.272 492 V C 0.483 176.658 176.094 0.135 0.000 1.043 492 V CA 0.095 62.380 62.300 -0.024 0.000 0.915 492 V CB 0.412 32.234 31.823 -0.002 0.000 0.988 492 V HN 1.309 nan 8.190 nan 0.000 0.466 493 G N 5.811 114.619 108.800 0.012 0.000 2.414 493 G HA2 0.354 4.330 3.960 0.025 0.000 0.236 493 G HA3 0.354 4.330 3.960 0.025 0.000 0.236 493 G C -0.222 174.777 174.900 0.165 0.000 1.293 493 G CA -0.259 44.946 45.100 0.174 0.000 0.869 493 G HN 1.102 nan 8.290 nan 0.000 0.556 494 R N 1.068 121.702 120.500 0.224 0.000 2.584 494 R HA 0.438 4.793 4.340 0.025 0.000 0.276 494 R C -0.706 175.664 176.300 0.117 0.000 1.046 494 R CA -0.848 55.357 56.100 0.176 0.000 0.906 494 R CB 1.528 31.983 30.300 0.259 0.000 1.215 494 R HN 0.723 nan 8.270 nan 0.000 0.449 495 K N 1.447 121.798 120.400 -0.081 0.000 2.395 495 K HA 0.879 5.214 4.320 0.025 0.000 0.247 495 K C -0.736 175.473 176.600 -0.653 0.000 0.973 495 K CA -0.909 55.149 56.287 -0.380 0.000 0.828 495 K CB 2.425 34.848 32.500 -0.128 0.000 1.272 495 K HN 0.606 nan 8.250 nan 0.000 0.439 496 G N 0.447 108.542 108.800 -1.175 0.000 2.559 496 G HA2 0.468 4.443 3.960 0.025 0.000 0.291 496 G HA3 0.468 4.443 3.960 0.025 0.000 0.291 496 G C -2.319 172.232 174.900 -0.581 0.000 1.424 496 G CA -0.978 43.653 45.100 -0.781 0.000 0.786 496 G HN 0.531 nan 8.290 nan 0.000 0.485 497 L N 0.064 121.141 121.223 -0.242 0.000 2.333 497 L HA 0.793 5.148 4.340 0.025 0.000 0.280 497 L C -1.234 175.615 176.870 -0.033 0.000 1.004 497 L CA -0.864 53.895 54.840 -0.136 0.000 0.820 497 L CB 1.544 43.551 42.059 -0.085 0.000 1.247 497 L HN 0.333 nan 8.230 nan 0.000 0.416 498 L N 4.400 125.622 121.223 -0.002 0.000 2.265 498 L HA 0.502 4.857 4.340 0.025 0.000 0.289 498 L C -0.032 176.815 176.870 -0.039 0.000 1.033 498 L CA 0.246 55.068 54.840 -0.029 0.000 0.814 498 L CB 0.994 43.073 42.059 0.033 0.000 1.203 498 L HN 0.657 nan 8.230 nan 0.000 0.423 499 S N 4.316 119.944 115.700 -0.121 0.000 2.442 499 S HA 0.594 5.079 4.470 0.025 0.000 0.297 499 S C -0.583 173.849 174.600 -0.279 0.000 1.131 499 S CA -0.265 57.882 58.200 -0.089 0.000 1.092 499 S CB 0.445 63.753 63.200 0.180 0.000 0.998 499 S HN 0.225 nan 8.310 nan 0.000 0.478 500 F N 3.730 123.457 119.950 -0.372 0.000 2.311 500 F HA 0.394 4.936 4.527 0.025 0.000 0.371 500 F C -2.301 173.386 175.800 -0.188 0.000 1.083 500 F CA -2.318 55.541 58.000 -0.236 0.000 1.113 500 F CB 0.738 39.596 39.000 -0.237 0.000 1.349 500 F HN 0.311 nan 8.300 nan 0.000 0.470 501 P HA 0.088 nan 4.420 nan 0.000 0.271 501 P C -2.521 174.861 177.300 0.136 0.000 1.233 501 P CA -1.059 62.151 63.100 0.185 0.000 0.789 501 P CB 0.069 31.844 31.700 0.126 0.000 0.951 502 P HA -0.012 nan 4.420 nan 0.000 0.262 502 P C 0.999 178.341 177.300 0.071 0.000 1.182 502 P CA 1.667 64.822 63.100 0.093 0.000 0.761 502 P CB -0.123 31.627 31.700 0.083 0.000 0.795 503 G N 1.447 110.283 108.800 0.059 0.000 2.225 503 G HA2 -0.216 3.759 3.960 0.025 0.000 0.254 503 G HA3 -0.216 3.759 3.960 0.025 0.000 0.254 503 G C 0.065 174.998 174.900 0.055 0.000 0.988 503 G CA 0.123 45.252 45.100 0.049 0.000 0.625 503 G HN 0.750 nan 8.290 nan 0.000 0.527 504 V N 0.675 120.636 119.914 0.077 0.000 2.435 504 V HA 0.739 4.874 4.120 0.025 0.000 0.290 504 V C 0.462 176.660 176.094 0.174 0.000 1.030 504 V CA 0.267 62.621 62.300 0.090 0.000 0.881 504 V CB 1.765 33.615 31.823 0.046 0.000 0.983 504 V HN 0.398 nan 8.190 nan 0.000 0.445 505 D N 3.094 123.581 120.400 0.146 0.000 2.479 505 D HA 0.201 4.856 4.640 0.025 0.000 0.218 505 D C 0.076 176.509 176.300 0.221 0.000 1.177 505 D CA 0.243 54.335 54.000 0.153 0.000 0.830 505 D CB 0.224 41.050 40.800 0.043 0.000 1.014 505 D HN 0.884 nan 8.370 nan 0.000 0.503 506 E N -1.053 119.291 120.200 0.239 0.000 2.413 506 E HA 0.534 4.899 4.350 0.025 0.000 0.277 506 E C -1.145 175.376 176.600 -0.131 0.000 0.958 506 E CA -1.040 55.469 56.400 0.182 0.000 0.779 506 E CB 1.485 31.219 29.700 0.057 0.000 1.278 506 E HN -0.214 nan 8.360 nan 0.000 0.456 507 Q N 0.997 120.669 119.800 -0.214 0.000 2.389 507 Q HA 0.517 4.872 4.340 0.025 0.000 0.277 507 Q C -1.161 174.785 176.000 -0.089 0.000 1.082 507 Q CA -0.702 54.901 55.803 -0.334 0.000 0.810 507 Q CB 2.728 31.048 28.738 -0.696 0.000 1.374 507 Q HN 0.592 nan 8.270 nan 0.000 0.422 508 R N 1.200 121.663 120.500 -0.062 0.000 2.686 508 R HA 0.747 5.103 4.340 0.025 0.000 0.286 508 R C -0.783 175.522 176.300 0.009 0.000 0.969 508 R CA -0.549 55.509 56.100 -0.070 0.000 0.898 508 R CB 1.568 31.815 30.300 -0.088 0.000 1.183 508 R HN 0.553 nan 8.270 nan 0.000 0.456 509 F N -1.615 118.221 119.950 -0.191 0.000 2.626 509 F HA 0.636 5.181 4.527 0.029 0.000 0.311 509 F C -0.850 174.795 175.800 -0.259 0.000 1.088 509 F CA -1.373 56.503 58.000 -0.206 0.000 0.949 509 F CB 1.370 40.217 39.000 -0.255 0.000 1.322 509 F HN 0.124 nan 8.300 nan 0.000 0.461 510 R N 2.124 122.574 120.500 -0.083 0.000 2.604 510 R HA 0.685 5.040 4.340 0.025 0.000 0.287 510 R C -1.321 174.863 176.300 -0.192 0.000 0.970 510 R CA -1.003 54.947 56.100 -0.250 0.000 0.946 510 R CB 2.120 32.336 30.300 -0.140 0.000 1.127 510 R HN 0.539 nan 8.270 nan 0.000 0.473 511 I N 2.153 122.435 120.570 -0.480 0.000 2.465 511 I HA 0.234 4.419 4.170 0.025 0.000 0.291 511 I C 0.072 176.092 176.117 -0.162 0.000 1.014 511 I CA -0.775 60.339 61.300 -0.310 0.000 1.093 511 I CB 1.976 39.681 38.000 -0.491 0.000 1.267 511 I HN 0.528 nan 8.210 nan 0.000 0.431 512 E N 4.667 124.887 120.200 0.034 0.000 2.259 512 E HA 0.437 4.802 4.350 0.025 0.000 0.281 512 E C -0.860 175.850 176.600 0.184 0.000 1.027 512 E CA -0.559 55.896 56.400 0.092 0.000 0.838 512 E CB 2.075 31.815 29.700 0.067 0.000 1.066 512 E HN 0.231 nan 8.360 nan 0.000 0.401 513 V N 4.665 124.705 119.914 0.210 0.000 2.472 513 V HA 0.283 4.418 4.120 0.025 0.000 0.290 513 V C 0.130 176.296 176.094 0.121 0.000 1.037 513 V CA -0.649 61.783 62.300 0.220 0.000 0.908 513 V CB 1.194 33.172 31.823 0.258 0.000 0.985 513 V HN 0.592 nan 8.190 nan 0.000 0.454 514 I N 3.743 124.365 120.570 0.086 0.000 2.325 514 I HA 0.283 4.468 4.170 0.025 0.000 0.291 514 I C -0.104 176.036 176.117 0.037 0.000 1.019 514 I CA -0.111 61.210 61.300 0.036 0.000 1.302 514 I CB 1.099 39.092 38.000 -0.013 0.000 1.401 514 I HN 0.563 nan 8.210 nan 0.000 0.485 515 D N 5.552 125.972 120.400 0.033 0.000 2.210 515 D HA 0.356 5.011 4.640 0.025 0.000 0.249 515 D C -0.839 175.473 176.300 0.020 0.000 1.062 515 D CA -0.073 53.946 54.000 0.031 0.000 0.891 515 D CB 1.201 42.021 40.800 0.033 0.000 1.186 515 D HN 0.605 nan 8.370 nan 0.000 0.432 516 D N 0.159 120.572 120.400 0.022 0.000 2.744 516 D HA 0.296 4.951 4.640 0.025 0.000 0.304 516 D C -0.240 176.078 176.300 0.030 0.000 1.179 516 D CA -0.501 53.511 54.000 0.020 0.000 1.024 516 D CB 0.334 41.142 40.800 0.013 0.000 1.453 516 D HN 0.038 nan 8.370 nan 0.000 0.529 517 D N -1.091 119.329 120.400 0.033 0.000 2.366 517 D HA 0.144 4.799 4.640 0.025 0.000 0.205 517 D C 0.015 176.354 176.300 0.065 0.000 1.022 517 D CA 0.271 54.297 54.000 0.044 0.000 0.868 517 D CB 0.437 41.258 40.800 0.035 0.000 0.953 517 D HN 0.203 nan 8.370 nan 0.000 0.514 518 V N 1.940 121.891 119.914 0.060 0.000 2.637 518 V HA 0.031 4.167 4.120 0.025 0.000 0.296 518 V C 0.366 176.532 176.094 0.120 0.000 1.046 518 V CA -0.671 61.681 62.300 0.086 0.000 1.066 518 V CB 0.427 32.284 31.823 0.056 0.000 0.968 518 V HN 0.049 nan 8.190 nan 0.000 0.483 519 F N 4.624 124.580 119.950 0.010 0.000 2.538 519 F HA 0.298 4.841 4.527 0.025 0.000 0.371 519 F C 0.508 176.317 175.800 0.014 0.000 1.087 519 F CA 0.387 58.394 58.000 0.012 0.000 1.250 519 F CB 0.297 39.303 39.000 0.009 0.000 1.110 519 F HN 0.601 nan 8.300 nan 0.000 0.570 520 E N 4.132 123.928 120.200 -0.674 0.000 2.340 520 E HA 0.215 4.580 4.350 0.025 0.000 0.273 520 E C -1.061 175.097 176.600 -0.736 0.000 0.891 520 E CA -1.008 55.044 56.400 -0.579 0.000 0.757 520 E CB 1.846 31.405 29.700 -0.236 0.000 1.231 520 E HN 0.616 nan 8.360 nan 0.000 0.439 521 E N 1.057 120.956 120.200 -0.502 0.000 2.391 521 E HA 0.051 4.416 4.350 0.025 0.000 0.255 521 E C -0.728 175.767 176.600 -0.175 0.000 1.187 521 E CA -0.463 55.755 56.400 -0.305 0.000 0.941 521 E CB 0.420 30.024 29.700 -0.160 0.000 1.010 521 E HN 0.328 nan 8.360 nan 0.000 0.458 522 D N 1.988 122.326 120.400 -0.103 0.000 2.493 522 D HA 0.015 4.671 4.640 0.025 0.000 0.240 522 D C -0.361 175.915 176.300 -0.041 0.000 1.142 522 D CA 1.029 54.992 54.000 -0.061 0.000 0.872 522 D CB 0.384 41.162 40.800 -0.038 0.000 1.173 522 D HN 0.259 nan 8.370 nan 0.000 0.467 523 E N 0.055 120.241 120.200 -0.023 0.000 2.393 523 E HA 0.582 4.947 4.350 0.025 0.000 0.273 523 E C -0.839 175.766 176.600 0.008 0.000 0.918 523 E CA -0.969 55.437 56.400 0.009 0.000 0.773 523 E CB 1.879 31.601 29.700 0.037 0.000 1.275 523 E HN 0.640 nan 8.360 nan 0.000 0.451 524 C N 0.185 119.488 119.300 0.004 0.000 2.802 524 C HA 0.920 5.395 4.460 0.025 0.000 0.307 524 C C -0.745 174.188 174.990 -0.095 0.000 1.222 524 C CA -0.888 58.047 59.018 -0.138 0.000 1.580 524 C CB -0.387 27.197 27.740 -0.260 0.000 2.119 524 C HN 0.805 nan 8.230 nan 0.000 0.479 525 F N -0.405 119.263 119.950 -0.470 0.000 2.764 525 F HA 0.941 5.468 4.527 0.001 0.000 0.347 525 F C -1.480 173.842 175.800 -0.796 0.000 1.151 525 F CA -1.395 56.315 58.000 -0.484 0.000 1.021 525 F CB 0.958 39.723 39.000 -0.391 0.000 1.438 525 F HN 0.611 nan 8.300 nan 0.000 0.516 526 Y N 0.325 120.638 120.300 0.021 0.000 2.581 526 Y HA 0.746 5.318 4.550 0.037 0.000 0.345 526 Y C -0.775 175.153 175.900 0.048 0.000 1.036 526 Y CA -1.294 56.768 58.100 -0.062 0.000 1.042 526 Y CB 2.335 40.813 38.460 0.029 0.000 1.289 526 Y HN 0.461 nan 8.280 nan 0.000 0.471 527 I N 2.451 123.116 120.570 0.157 0.000 2.499 527 I HA 0.535 4.720 4.170 0.025 0.000 0.288 527 I C -0.995 175.357 176.117 0.391 0.000 1.048 527 I CA -0.963 60.499 61.300 0.270 0.000 1.062 527 I CB 2.155 40.278 38.000 0.204 0.000 1.238 527 I HN 0.585 nan 8.210 nan 0.000 0.426 528 R N 6.306 127.104 120.500 0.496 0.000 2.637 528 R HA 0.788 5.143 4.340 0.025 0.000 0.291 528 R C -1.593 175.074 176.300 0.612 0.000 0.963 528 R CA -0.861 55.555 56.100 0.526 0.000 0.901 528 R CB 1.764 32.265 30.300 0.335 0.000 1.160 528 R HN 0.522 nan 8.270 nan 0.000 0.457 529 L N 3.690 125.214 121.223 0.501 0.000 2.350 529 L HA 0.562 4.917 4.340 0.025 0.000 0.275 529 L C -0.477 176.621 176.870 0.380 0.000 1.099 529 L CA -0.621 54.397 54.840 0.297 0.000 0.808 529 L CB 0.579 42.667 42.059 0.049 0.000 1.149 529 L HN 0.726 nan 8.230 nan 0.000 0.442 530 F N 0.306 120.299 119.950 0.071 0.000 2.741 530 F HA 0.476 5.017 4.527 0.023 0.000 0.313 530 F C -0.258 175.557 175.800 0.025 0.000 1.153 530 F CA -1.607 56.420 58.000 0.046 0.000 0.931 530 F CB 0.830 39.858 39.000 0.048 0.000 1.335 530 F HN 0.393 nan 8.300 nan 0.000 0.460 531 N N 0.493 119.260 118.700 0.112 0.000 2.727 531 N HA -0.113 4.642 4.740 0.025 0.000 0.251 531 N C -2.740 172.729 175.510 -0.068 0.000 1.040 531 N CA 0.769 53.822 53.050 0.005 0.000 0.712 531 N CB -1.472 36.982 38.487 -0.055 0.000 0.912 531 N HN 0.648 nan 8.380 nan 0.000 0.545 532 P HA 0.075 nan 4.420 nan 0.000 0.269 532 P C 0.385 177.664 177.300 -0.034 0.000 1.209 532 P CA -0.082 62.983 63.100 -0.058 0.000 0.776 532 P CB 0.623 32.294 31.700 -0.049 0.000 0.876 533 S N 1.265 116.939 115.700 -0.042 0.000 2.606 533 S HA 0.101 4.587 4.470 0.025 0.000 0.257 533 S C 0.371 174.972 174.600 0.001 0.000 1.327 533 S CA -0.600 57.597 58.200 -0.004 0.000 0.984 533 S CB -0.026 63.183 63.200 0.015 0.000 0.941 533 S HN 0.377 nan 8.310 nan 0.000 0.576 534 E N 0.551 120.764 120.200 0.023 0.000 2.415 534 E HA 0.329 4.694 4.350 0.025 0.000 0.263 534 E C 1.340 177.952 176.600 0.020 0.000 0.995 534 E CA 1.287 57.701 56.400 0.024 0.000 0.915 534 E CB 0.244 29.963 29.700 0.031 0.000 0.951 534 E HN 1.100 nan 8.360 nan 0.000 0.449 535 G N 1.656 110.470 108.800 0.024 0.000 2.199 535 G HA2 -0.276 3.699 3.960 0.025 0.000 0.254 535 G HA3 -0.276 3.699 3.960 0.025 0.000 0.254 535 G C 0.254 175.166 174.900 0.021 0.000 0.982 535 G CA 0.309 45.431 45.100 0.036 0.000 0.632 535 G HN 0.585 nan 8.290 nan 0.000 0.529 536 V N 0.252 120.159 119.914 -0.012 0.000 2.472 536 V HA 0.821 4.956 4.120 0.025 0.000 0.290 536 V C 0.003 176.080 176.094 -0.028 0.000 1.037 536 V CA -0.265 62.009 62.300 -0.042 0.000 0.908 536 V CB 1.658 33.417 31.823 -0.107 0.000 0.985 536 V HN 0.398 nan 8.190 nan 0.000 0.454 537 K N 5.985 126.368 120.400 -0.028 0.000 2.292 537 K HA 0.582 4.917 4.320 0.025 0.000 0.257 537 K C -0.735 175.861 176.600 -0.007 0.000 0.940 537 K CA -0.815 55.465 56.287 -0.012 0.000 0.811 537 K CB 1.578 34.072 32.500 -0.010 0.000 1.120 537 K HN 0.861 nan 8.250 nan 0.000 0.428 538 L N 2.421 123.649 121.223 0.009 0.000 2.482 538 L HA 0.343 4.699 4.340 0.025 0.000 0.273 538 L C 0.270 177.169 176.870 0.047 0.000 1.228 538 L CA -0.162 54.697 54.840 0.032 0.000 0.827 538 L CB 0.773 42.862 42.059 0.050 0.000 1.099 538 L HN 0.776 nan 8.230 nan 0.000 0.494 539 A N 1.200 124.072 122.820 0.086 0.000 2.556 539 A HA 0.648 4.983 4.320 0.025 0.000 0.294 539 A C -0.900 176.708 177.584 0.039 0.000 1.091 539 A CA -0.564 51.492 52.037 0.031 0.000 0.704 539 A CB 1.468 20.454 19.000 -0.022 0.000 1.300 539 A HN 0.306 nan 8.150 nan 0.000 0.406 540 V N 3.170 123.069 119.914 -0.026 0.000 2.585 540 V HA 0.290 4.425 4.120 0.025 0.000 0.296 540 V C -1.774 174.288 176.094 -0.054 0.000 1.035 540 V CA -0.415 61.886 62.300 0.001 0.000 1.084 540 V CB 0.585 32.396 31.823 -0.021 0.000 0.953 540 V HN 0.783 nan 8.190 nan 0.000 0.483 541 P HA 0.303 nan 4.420 nan 0.000 0.293 541 P C 0.077 177.603 177.300 0.376 0.000 1.300 541 P CA -0.529 62.702 63.100 0.218 0.000 0.792 541 P CB 1.132 32.974 31.700 0.236 0.000 0.925 542 M N 1.487 121.277 119.600 0.318 0.000 2.333 542 M HA 0.377 4.872 4.480 0.025 0.000 0.257 542 M C -0.420 176.187 176.300 0.510 0.000 1.078 542 M CA 0.422 55.935 55.300 0.355 0.000 1.005 542 M CB 0.278 32.999 32.600 0.203 0.000 1.444 542 M HN 0.022 nan 8.290 nan 0.000 0.496 543 I N 1.908 122.739 120.570 0.436 0.000 2.466 543 I HA 0.618 4.803 4.170 0.025 0.000 0.289 543 I C -0.340 175.850 176.117 0.122 0.000 1.026 543 I CA -0.990 60.510 61.300 0.333 0.000 1.078 543 I CB 2.053 40.165 38.000 0.188 0.000 1.249 543 I HN 0.171 nan 8.210 nan 0.000 0.429 544 A N 4.353 126.975 122.820 -0.331 0.000 2.310 544 A HA 0.731 5.067 4.320 0.025 0.000 0.299 544 A C -0.104 177.376 177.584 -0.173 0.000 1.147 544 A CA -0.252 51.490 52.037 -0.492 0.000 0.818 544 A CB 0.629 18.935 19.000 -1.156 0.000 1.096 544 A HN 0.650 nan 8.150 nan 0.000 0.495 545 T N 1.642 116.123 114.554 -0.122 0.000 2.794 545 T HA 0.529 4.894 4.350 0.025 0.000 0.280 545 T C -0.564 173.829 174.700 -0.512 0.000 0.987 545 T CA -0.247 61.720 62.100 -0.222 0.000 0.993 545 T CB 1.118 70.034 68.868 0.081 0.000 0.939 545 T HN 0.437 nan 8.240 nan 0.000 0.449 546 V N 4.495 123.922 119.914 -0.812 0.000 2.407 546 V HA 0.473 4.608 4.120 0.025 0.000 0.291 546 V C -0.241 175.421 176.094 -0.721 0.000 1.018 546 V CA -0.832 60.902 62.300 -0.943 0.000 0.842 546 V CB 1.565 32.466 31.823 -1.538 0.000 0.996 546 V HN 0.890 nan 8.190 nan 0.000 0.426 547 M N 6.362 125.676 119.600 -0.475 0.000 2.180 547 M HA 0.622 5.117 4.480 0.025 0.000 0.350 547 M C -1.267 174.914 176.300 -0.199 0.000 1.125 547 M CA -0.389 54.774 55.300 -0.229 0.000 1.031 547 M CB 1.046 33.615 32.600 -0.051 0.000 1.623 547 M HN 0.552 nan 8.290 nan 0.000 0.451 548 I N 6.334 126.846 120.570 -0.097 0.000 2.331 548 I HA 0.287 4.472 4.170 0.025 0.000 0.292 548 I C -0.794 175.298 176.117 -0.041 0.000 0.998 548 I CA -0.597 60.675 61.300 -0.047 0.000 1.267 548 I CB 1.096 39.130 38.000 0.056 0.000 1.386 548 I HN 0.644 nan 8.210 nan 0.000 0.476 549 L N 5.368 126.564 121.223 -0.045 0.000 2.289 549 L HA 0.394 4.749 4.340 0.025 0.000 0.285 549 L C -0.107 176.750 176.870 -0.022 0.000 1.049 549 L CA -0.642 54.178 54.840 -0.034 0.000 0.804 549 L CB 1.115 43.159 42.059 -0.026 0.000 1.195 549 L HN 0.520 nan 8.230 nan 0.000 0.428 550 D N 1.719 122.099 120.400 -0.033 0.000 2.399 550 D HA 0.130 4.785 4.640 0.025 0.000 0.241 550 D C -0.520 175.797 176.300 0.029 0.000 1.133 550 D CA 0.265 54.255 54.000 -0.018 0.000 0.890 550 D CB 0.830 41.582 40.800 -0.080 0.000 1.201 550 D HN 0.603 nan 8.370 nan 0.000 0.432 551 D N 0.000 120.427 120.400 0.045 0.000 6.856 551 D HA 0.000 4.655 4.640 0.025 0.000 0.175 551 D CA 0.000 54.033 54.000 0.056 0.000 0.868 551 D CB 0.000 40.823 40.800 0.039 0.000 0.688 551 D HN 0.000 nan 8.370 nan 0.000 0.683