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 2aug_1_B DATA FIRST_RESID 430 DATA SEQUENCE SHMIHRSQPW FHHKISRDEA QRLIIQQGLV DGVFLVRDSQ SNPKTFVLSM DATA SEQUENCE SHGQKIKHFQ IIPVEDDGEM FHTLDDGHTR FTDLIQLVEF YQLNKGVLPC DATA SEQUENCE KLKHYCAR 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 430 S HA 0.000 nan 4.470 nan 0.000 0.327 430 S C 0.000 174.635 174.600 0.059 0.000 1.055 430 S CA 0.000 58.224 58.200 0.040 0.000 1.107 430 S CB 0.000 63.209 63.200 0.015 0.000 0.593 431 H N 2.983 122.041 119.070 -0.020 0.000 3.157 431 H HA 0.186 4.742 4.556 0.000 0.000 0.299 431 H C 1.205 176.492 175.328 -0.069 0.000 0.961 431 H CA 1.754 57.790 56.048 -0.020 0.000 1.428 431 H CB -0.027 29.723 29.762 -0.019 0.000 1.459 431 H HN 0.646 nan 8.280 nan 0.000 0.566 432 M N 4.160 123.480 119.600 -0.467 0.000 2.682 432 M HA -0.280 4.200 4.480 0.000 0.000 0.196 432 M C 1.333 177.288 176.300 -0.574 0.000 0.542 432 M CA 0.436 55.392 55.300 -0.574 0.000 0.593 432 M CB -2.249 29.971 32.600 -0.633 0.000 2.183 432 M HN 0.642 nan 8.290 nan 0.000 0.663 433 I N 1.608 122.004 120.570 -0.289 0.000 2.315 433 I HA -0.267 3.904 4.170 0.000 0.000 0.251 433 I C 2.603 178.516 176.117 -0.340 0.000 1.125 433 I CA 2.637 63.794 61.300 -0.239 0.000 1.392 433 I CB -0.372 37.571 38.000 -0.095 0.000 1.065 433 I HN 0.555 nan 8.210 nan 0.000 0.424 434 H N -0.044 118.811 119.070 -0.359 0.000 2.489 434 H HA -0.075 4.481 4.556 0.001 0.000 0.293 434 H C 1.834 176.745 175.328 -0.695 0.000 1.066 434 H CA 0.843 56.579 56.048 -0.521 0.000 1.305 434 H CB -0.724 28.664 29.762 -0.623 0.000 1.386 434 H HN 0.327 nan 8.280 nan 0.000 0.551 435 R N 0.763 120.615 120.500 -1.080 0.000 2.200 435 R HA -0.011 4.330 4.340 0.000 0.000 0.234 435 R C 1.529 177.608 176.300 -0.368 0.000 1.127 435 R CA 0.858 56.563 56.100 -0.658 0.000 0.989 435 R CB -0.047 29.884 30.300 -0.616 0.000 0.869 435 R HN 0.284 nan 8.270 nan 0.000 0.459 436 S N 0.570 116.041 115.700 -0.383 0.000 2.605 436 S HA 0.073 4.544 4.470 0.000 0.000 0.217 436 S C 0.312 174.697 174.600 -0.359 0.000 0.958 436 S CA 0.050 58.072 58.200 -0.296 0.000 0.919 436 S CB 0.287 63.350 63.200 -0.228 0.000 0.780 436 S HN 0.159 nan 8.310 nan 0.000 0.507 437 Q N 1.829 121.301 119.800 -0.546 0.000 2.261 437 Q HA 0.230 4.570 4.340 0.000 0.000 0.252 437 Q C -1.716 173.796 176.000 -0.813 0.000 0.915 437 Q CA -2.334 52.974 55.803 -0.825 0.000 0.915 437 Q CB 0.872 28.674 28.738 -1.560 0.000 1.204 437 Q HN 0.101 nan 8.270 nan 0.000 0.421 438 P HA -0.151 nan 4.420 nan 0.000 0.219 438 P C 0.819 177.744 177.300 -0.625 0.000 1.146 438 P CA 1.479 64.188 63.100 -0.652 0.000 0.808 438 P CB -0.063 31.199 31.700 -0.730 0.000 0.779 439 W N -1.954 119.051 121.300 -0.492 0.000 3.047 439 W HA 0.227 4.887 4.660 0.000 0.000 0.250 439 W C 0.043 176.638 176.519 0.127 0.000 1.314 439 W CA -0.708 56.500 57.345 -0.229 0.000 1.540 439 W CB -1.139 28.182 29.460 -0.231 0.000 1.127 439 W HN -0.204 nan 8.180 nan 0.000 0.679 440 F N 3.419 123.285 119.950 -0.139 0.000 2.411 440 F HA 0.345 4.872 4.527 0.000 0.000 0.350 440 F C 0.132 175.954 175.800 0.037 0.000 1.114 440 F CA -0.785 57.273 58.000 0.095 0.000 1.135 440 F CB 0.511 39.397 39.000 -0.189 0.000 1.120 440 F HN -0.116 nan 8.300 nan 0.000 0.495 441 H N 4.918 123.594 119.070 -0.656 0.000 2.718 441 H HA 0.095 4.652 4.556 0.000 0.000 0.295 441 H C -0.836 174.158 175.328 -0.558 0.000 1.051 441 H CA -0.791 55.017 56.048 -0.400 0.000 1.260 441 H CB 0.678 30.321 29.762 -0.199 0.000 1.403 441 H HN 0.597 nan 8.280 nan 0.000 0.488 442 H N 4.407 123.309 119.070 -0.280 0.000 2.975 442 H HA -0.016 4.540 4.556 0.000 0.000 0.303 442 H C 0.158 175.493 175.328 0.011 0.000 1.023 442 H CA 0.212 56.254 56.048 -0.009 0.000 1.473 442 H CB 0.094 29.976 29.762 0.201 0.000 1.498 442 H HN 0.690 nan 8.280 nan 0.000 0.549 443 K N 3.452 123.661 120.400 -0.318 0.000 3.148 443 K HA -0.188 4.133 4.320 0.000 0.000 0.267 443 K C -0.225 176.292 176.600 -0.138 0.000 0.996 443 K CA 0.906 57.024 56.287 -0.281 0.000 0.737 443 K CB -1.679 30.554 32.500 -0.445 0.000 1.308 443 K HN 0.673 nan 8.250 nan 0.000 0.470 444 I N -2.615 117.903 120.570 -0.087 0.000 2.676 444 I HA 0.452 4.623 4.170 0.000 0.000 0.309 444 I C 0.856 176.938 176.117 -0.058 0.000 0.990 444 I CA -0.814 60.455 61.300 -0.051 0.000 1.168 444 I CB 1.767 39.756 38.000 -0.019 0.000 1.343 444 I HN 0.110 nan 8.210 nan 0.000 0.482 445 S N 3.409 119.079 115.700 -0.051 0.000 2.681 445 S HA 0.351 4.821 4.470 0.000 0.000 0.270 445 S C 0.984 175.541 174.600 -0.071 0.000 1.209 445 S CA -0.565 57.600 58.200 -0.059 0.000 0.988 445 S CB 1.531 64.702 63.200 -0.047 0.000 1.006 445 S HN 0.893 nan 8.310 nan 0.000 0.558 446 R N 0.232 120.673 120.500 -0.098 0.000 2.075 446 R HA -0.117 4.224 4.340 0.000 0.000 0.232 446 R C 1.165 177.426 176.300 -0.065 0.000 1.126 446 R CA 1.883 57.897 56.100 -0.143 0.000 0.963 446 R CB -0.628 29.543 30.300 -0.215 0.000 0.858 446 R HN 0.754 nan 8.270 nan 0.000 0.435 447 D N 0.309 120.683 120.400 -0.043 0.000 2.104 447 D HA -0.200 4.440 4.640 0.000 0.000 0.194 447 D C 1.755 178.049 176.300 -0.010 0.000 0.994 447 D CA 1.394 55.385 54.000 -0.016 0.000 0.830 447 D CB -0.166 40.625 40.800 -0.015 0.000 0.959 447 D HN 0.306 nan 8.370 nan 0.000 0.452 448 E N 1.250 121.438 120.200 -0.020 0.000 2.077 448 E HA -0.129 4.221 4.350 0.000 0.000 0.193 448 E C 1.917 178.501 176.600 -0.026 0.000 0.989 448 E CA 1.557 57.947 56.400 -0.017 0.000 0.800 448 E CB -0.326 29.363 29.700 -0.018 0.000 0.746 448 E HN 0.157 nan 8.360 nan 0.000 0.452 449 A N 0.377 123.175 122.820 -0.036 0.000 1.908 449 A HA -0.266 4.055 4.320 0.000 0.000 0.218 449 A C 2.200 179.788 177.584 0.006 0.000 1.181 449 A CA 1.905 53.916 52.037 -0.043 0.000 0.627 449 A CB -0.682 18.311 19.000 -0.012 0.000 0.818 449 A HN 0.409 nan 8.150 nan 0.000 0.445 450 Q N -1.157 118.671 119.800 0.047 0.000 2.084 450 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 450 Q C 2.386 178.399 176.000 0.022 0.000 0.978 450 Q CA 1.501 57.339 55.803 0.058 0.000 0.844 450 Q CB -0.202 28.582 28.738 0.076 0.000 0.898 450 Q HN 0.696 nan 8.270 nan 0.000 0.426 451 R N 0.780 121.286 120.500 0.010 0.000 2.091 451 R HA -0.153 4.188 4.340 0.000 0.000 0.238 451 R C 2.148 178.449 176.300 0.001 0.000 1.136 451 R CA 1.136 57.239 56.100 0.005 0.000 0.959 451 R CB -0.198 30.104 30.300 0.003 0.000 0.856 451 R HN 0.236 nan 8.270 nan 0.000 0.437 452 L N 0.370 121.587 121.223 -0.010 0.000 2.017 452 L HA -0.186 4.155 4.340 0.000 0.000 0.208 452 L C 2.473 179.336 176.870 -0.010 0.000 1.073 452 L CA 1.279 56.110 54.840 -0.015 0.000 0.745 452 L CB -0.330 41.692 42.059 -0.062 0.000 0.894 452 L HN 0.274 nan 8.230 nan 0.000 0.432 453 I N -0.286 120.278 120.570 -0.010 0.000 2.286 453 I HA -0.306 3.864 4.170 0.000 0.000 0.248 453 I C 2.393 178.517 176.117 0.011 0.000 1.115 453 I CA 1.408 62.713 61.300 0.008 0.000 1.392 453 I CB -0.175 37.840 38.000 0.024 0.000 1.065 453 I HN 0.204 nan 8.210 nan 0.000 0.418 454 I N 0.308 120.883 120.570 0.008 0.000 2.315 454 I HA -0.286 3.884 4.170 0.000 0.000 0.248 454 I C 2.558 178.676 176.117 0.001 0.000 1.117 454 I CA 1.322 62.625 61.300 0.005 0.000 1.404 454 I CB -0.362 37.641 38.000 0.005 0.000 1.071 454 I HN 0.316 nan 8.210 nan 0.000 0.419 455 Q N 0.162 119.964 119.800 0.002 0.000 2.119 455 Q HA -0.212 4.129 4.340 0.000 0.000 0.201 455 Q C 2.148 178.146 176.000 -0.003 0.000 0.972 455 Q CA 1.025 56.829 55.803 0.001 0.000 0.847 455 Q CB -0.105 28.637 28.738 0.007 0.000 0.903 455 Q HN 0.519 nan 8.270 nan 0.000 0.433 456 Q N -0.460 119.338 119.800 -0.002 0.000 2.230 456 Q HA 0.054 4.395 4.340 0.000 0.000 0.202 456 Q C 0.690 176.678 176.000 -0.020 0.000 0.963 456 Q CA 1.047 56.843 55.803 -0.012 0.000 0.866 456 Q CB 0.450 29.186 28.738 -0.004 0.000 0.931 456 Q HN 0.396 nan 8.270 nan 0.000 0.452 457 G N 0.058 108.853 108.800 -0.009 0.000 2.674 457 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 457 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 457 G C -0.736 174.165 174.900 0.002 0.000 1.195 457 G CA -0.795 44.298 45.100 -0.011 0.000 0.776 457 G HN 0.149 nan 8.290 nan 0.000 0.654 458 L N 1.287 122.510 121.223 0.000 0.000 2.672 458 L HA 0.271 4.611 4.340 0.000 0.000 0.238 458 L C 0.775 177.651 176.870 0.011 0.000 1.392 458 L CA -0.424 54.420 54.840 0.007 0.000 1.238 458 L CB -0.168 41.888 42.059 -0.005 0.000 1.548 458 L HN 0.364 nan 8.230 nan 0.000 0.423 459 V N -0.549 119.383 119.914 0.031 0.000 2.546 459 V HA 0.121 4.242 4.120 0.000 0.000 0.284 459 V C 0.308 176.462 176.094 0.100 0.000 1.050 459 V CA -0.871 61.461 62.300 0.052 0.000 0.981 459 V CB 1.383 33.238 31.823 0.054 0.000 0.990 459 V HN 0.315 nan 8.190 nan 0.000 0.474 460 D N 3.524 123.975 120.400 0.086 0.000 2.493 460 D HA 0.352 4.992 4.640 0.000 0.000 0.240 460 D C 1.163 177.562 176.300 0.166 0.000 1.142 460 D CA 1.695 55.770 54.000 0.125 0.000 0.872 460 D CB 0.995 41.862 40.800 0.112 0.000 1.173 460 D HN 0.967 nan 8.370 nan 0.000 0.467 461 G N 1.047 109.950 108.800 0.171 0.000 2.232 461 G HA2 -0.263 3.698 3.960 0.000 0.000 0.226 461 G HA3 -0.263 3.698 3.960 0.000 0.000 0.226 461 G C 0.393 175.462 174.900 0.283 0.000 0.996 461 G CA -0.016 45.175 45.100 0.152 0.000 0.626 461 G HN 0.543 nan 8.290 nan 0.000 0.509 462 V N 2.325 122.411 119.914 0.287 0.000 2.585 462 V HA 0.548 4.669 4.120 0.000 0.000 0.296 462 V C 0.404 176.708 176.094 0.350 0.000 1.035 462 V CA 1.175 63.651 62.300 0.293 0.000 1.084 462 V CB 0.098 32.024 31.823 0.172 0.000 0.953 462 V HN 1.031 nan 8.190 nan 0.000 0.483 463 F N 4.889 124.921 119.950 0.138 0.000 2.831 463 F HA 0.918 5.446 4.527 0.000 0.000 0.318 463 F C -1.349 174.559 175.800 0.179 0.000 1.174 463 F CA -1.700 56.373 58.000 0.123 0.000 0.918 463 F CB 1.575 40.624 39.000 0.081 0.000 1.364 463 F HN 0.433 nan 8.300 nan 0.000 0.475 464 L N -0.403 120.895 121.223 0.125 0.000 2.794 464 L HA 0.879 5.219 4.340 0.000 0.000 0.261 464 L C -2.076 174.990 176.870 0.326 0.000 0.989 464 L CA -1.063 53.830 54.840 0.088 0.000 0.900 464 L CB 1.426 43.387 42.059 -0.163 0.000 1.473 464 L HN 0.666 nan 8.230 nan 0.000 0.414 465 V N 1.100 121.267 119.914 0.422 0.000 2.680 465 V HA 0.911 5.031 4.120 0.000 0.000 0.309 465 V C -0.366 175.844 176.094 0.195 0.000 1.052 465 V CA -0.434 62.114 62.300 0.413 0.000 0.908 465 V CB 1.845 34.037 31.823 0.615 0.000 1.001 465 V HN 1.053 nan 8.190 nan 0.000 0.431 466 R N 1.193 121.802 120.500 0.182 0.000 2.774 466 R HA 0.589 4.929 4.340 0.000 0.000 0.272 466 R C -1.458 175.021 176.300 0.299 0.000 1.000 466 R CA -0.961 55.141 56.100 0.003 0.000 0.906 466 R CB 1.681 31.964 30.300 -0.029 0.000 1.227 466 R HN 0.530 nan 8.270 nan 0.000 0.468 467 D N 1.595 122.149 120.400 0.257 0.000 2.399 467 D HA 0.024 4.664 4.640 0.000 0.000 0.241 467 D C 0.155 176.479 176.300 0.040 0.000 1.133 467 D CA 0.389 54.513 54.000 0.206 0.000 0.890 467 D CB 1.184 42.072 40.800 0.147 0.000 1.201 467 D HN 0.599 nan 8.370 nan 0.000 0.432 468 S N 0.953 116.619 115.700 -0.056 0.000 2.585 468 S HA 0.019 4.489 4.470 0.000 0.000 0.273 468 S C 0.838 175.407 174.600 -0.052 0.000 1.339 468 S CA -0.424 57.750 58.200 -0.043 0.000 1.028 468 S CB 1.677 64.841 63.200 -0.060 0.000 0.906 468 S HN 0.428 nan 8.310 nan 0.000 0.528 469 Q N 0.619 120.389 119.800 -0.050 0.000 2.389 469 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 469 Q C 0.629 176.603 176.000 -0.043 0.000 0.944 469 Q CA 0.546 56.319 55.803 -0.050 0.000 0.908 469 Q CB 0.179 28.883 28.738 -0.056 0.000 1.002 469 Q HN 0.892 nan 8.270 nan 0.000 0.493 470 S N 0.197 115.873 115.700 -0.040 0.000 2.654 470 S HA 0.398 4.868 4.470 0.000 0.000 0.283 470 S C -0.227 174.353 174.600 -0.033 0.000 1.180 470 S CA -0.989 57.193 58.200 -0.031 0.000 1.021 470 S CB 1.473 64.659 63.200 -0.023 0.000 1.018 470 S HN 0.020 nan 8.310 nan 0.000 0.532 471 N N 1.510 120.196 118.700 -0.023 0.000 2.370 471 N HA 0.546 5.286 4.740 0.000 0.000 0.303 471 N C -2.586 172.917 175.510 -0.012 0.000 1.103 471 N CA -1.139 51.898 53.050 -0.021 0.000 0.848 471 N CB 0.625 39.104 38.487 -0.014 0.000 1.235 471 N HN 0.534 nan 8.380 nan 0.000 0.496 472 P HA 0.148 nan 4.420 nan 0.000 0.270 472 P C -0.163 177.115 177.300 -0.037 0.000 1.223 472 P CA -0.117 62.975 63.100 -0.014 0.000 0.785 472 P CB 0.217 31.916 31.700 -0.002 0.000 0.923 473 K N 0.959 121.326 120.400 -0.056 0.000 2.416 473 K HA 0.486 4.806 4.320 0.000 0.000 0.283 473 K C 0.537 177.019 176.600 -0.196 0.000 1.037 473 K CA 0.189 56.399 56.287 -0.129 0.000 0.995 473 K CB -0.858 31.564 32.500 -0.130 0.000 0.938 473 K HN 0.743 nan 8.250 nan 0.000 0.475 474 T N -1.676 112.718 114.554 -0.267 0.000 2.591 474 T HA 0.854 5.204 4.350 0.000 0.000 0.274 474 T C -0.619 173.786 174.700 -0.491 0.000 0.945 474 T CA -0.666 61.285 62.100 -0.248 0.000 1.087 474 T CB 0.777 69.643 68.868 -0.003 0.000 1.416 474 T HN 0.371 nan 8.240 nan 0.000 0.514 475 F N -0.811 119.200 119.950 0.102 0.000 2.640 475 F HA 0.792 5.320 4.527 0.001 0.000 0.324 475 F C -0.681 175.183 175.800 0.107 0.000 1.077 475 F CA -1.022 57.045 58.000 0.112 0.000 0.965 475 F CB 2.415 41.466 39.000 0.085 0.000 1.351 475 F HN 0.447 nan 8.300 nan 0.000 0.487 476 V N 2.203 122.317 119.914 0.334 0.000 2.760 476 V HA 0.457 4.577 4.120 0.000 0.000 0.309 476 V C -1.408 174.837 176.094 0.251 0.000 1.077 476 V CA -0.760 61.678 62.300 0.230 0.000 0.910 476 V CB 2.236 34.137 31.823 0.129 0.000 1.008 476 V HN 0.559 nan 8.190 nan 0.000 0.424 477 L N 3.888 125.265 121.223 0.256 0.000 2.280 477 L HA 0.732 5.073 4.340 0.000 0.000 0.287 477 L C -0.060 177.004 176.870 0.323 0.000 1.023 477 L CA 0.605 55.602 54.840 0.261 0.000 0.819 477 L CB 1.548 43.710 42.059 0.173 0.000 1.212 477 L HN 0.658 nan 8.230 nan 0.000 0.420 478 S N 7.285 123.169 115.700 0.306 0.000 2.449 478 S HA 0.859 5.330 4.470 0.000 0.000 0.310 478 S C -0.405 174.335 174.600 0.233 0.000 1.096 478 S CA -0.692 57.680 58.200 0.287 0.000 1.095 478 S CB 1.211 64.603 63.200 0.319 0.000 1.007 478 S HN 0.759 nan 8.310 nan 0.000 0.474 479 M N 0.646 120.342 119.600 0.160 0.000 2.622 479 M HA 0.716 5.197 4.480 0.000 0.000 0.276 479 M C -1.038 175.328 176.300 0.110 0.000 1.265 479 M CA -0.877 54.538 55.300 0.192 0.000 0.850 479 M CB 2.085 34.825 32.600 0.233 0.000 1.720 479 M HN 0.453 nan 8.290 nan 0.000 0.465 480 S N 0.245 116.024 115.700 0.132 0.000 2.501 480 S HA 0.722 5.192 4.470 0.000 0.000 0.301 480 S C -1.006 173.694 174.600 0.166 0.000 1.096 480 S CA -0.454 57.806 58.200 0.100 0.000 1.063 480 S CB 1.311 64.551 63.200 0.067 0.000 1.042 480 S HN 0.993 nan 8.310 nan 0.000 0.494 481 H N 0.370 119.460 119.070 0.033 0.000 3.086 481 H HA 0.381 4.938 4.556 0.000 0.000 0.353 481 H C 0.533 175.873 175.328 0.020 0.000 1.134 481 H CA 0.263 56.333 56.048 0.036 0.000 1.248 481 H CB 1.170 30.961 29.762 0.048 0.000 1.878 481 H HN 1.385 nan 8.280 nan 0.000 0.527 482 G N 4.441 112.842 108.800 -0.665 0.000 2.305 482 G HA2 -0.305 3.655 3.960 0.000 0.000 0.287 482 G HA3 -0.305 3.655 3.960 0.000 0.000 0.287 482 G C 0.333 175.144 174.900 -0.149 0.000 1.036 482 G CA 0.930 45.792 45.100 -0.396 0.000 0.887 482 G HN 0.796 nan 8.290 nan 0.000 0.505 483 Q N -2.716 117.020 119.800 -0.106 0.000 2.460 483 Q HA -0.177 4.164 4.340 0.000 0.000 0.248 483 Q C 0.502 176.483 176.000 -0.031 0.000 0.847 483 Q CA 2.265 58.037 55.803 -0.051 0.000 1.214 483 Q CB -1.689 27.021 28.738 -0.047 0.000 1.523 483 Q HN 0.909 nan 8.270 nan 0.000 0.602 484 K N 0.054 120.441 120.400 -0.022 0.000 2.435 484 K HA 0.685 5.005 4.320 0.000 0.000 0.251 484 K C 0.009 176.595 176.600 -0.023 0.000 0.954 484 K CA -0.907 55.370 56.287 -0.017 0.000 0.820 484 K CB 1.751 34.246 32.500 -0.008 0.000 1.292 484 K HN -0.047 nan 8.250 nan 0.000 0.436 485 I N 2.899 123.425 120.570 -0.073 0.000 2.315 485 I HA 0.225 4.395 4.170 0.000 0.000 0.291 485 I C -0.176 175.740 176.117 -0.335 0.000 1.006 485 I CA -0.734 60.472 61.300 -0.158 0.000 1.265 485 I CB 0.831 38.743 38.000 -0.146 0.000 1.387 485 I HN 0.202 nan 8.210 nan 0.000 0.475 486 K N 5.668 125.861 120.400 -0.345 0.000 2.207 486 K HA 0.531 4.852 4.320 0.000 0.000 0.255 486 K C -0.716 175.477 176.600 -0.679 0.000 0.941 486 K CA -0.753 55.239 56.287 -0.491 0.000 0.825 486 K CB 1.734 34.059 32.500 -0.292 0.000 1.119 486 K HN 0.447 nan 8.250 nan 0.000 0.430 487 H N 1.928 120.733 119.070 -0.442 0.000 2.495 487 H HA 0.434 4.990 4.556 0.000 0.000 0.348 487 H C -0.769 174.219 175.328 -0.566 0.000 1.113 487 H CA -0.537 55.326 56.048 -0.309 0.000 1.195 487 H CB 0.914 30.587 29.762 -0.149 0.000 1.521 487 H HN 0.336 nan 8.280 nan 0.000 0.509 488 F N 1.192 121.210 119.950 0.114 0.000 2.499 488 F HA 0.161 4.689 4.527 0.000 0.000 0.333 488 F C 0.586 176.429 175.800 0.072 0.000 1.138 488 F CA -0.915 57.115 58.000 0.051 0.000 0.945 488 F CB 1.868 40.850 39.000 -0.029 0.000 1.181 488 F HN 0.351 nan 8.300 nan 0.000 0.435 489 Q N 2.968 122.895 119.800 0.212 0.000 2.332 489 Q HA 0.435 4.775 4.340 0.000 0.000 0.263 489 Q C -0.869 175.251 176.000 0.200 0.000 0.979 489 Q CA 0.400 56.307 55.803 0.175 0.000 0.885 489 Q CB 0.654 29.467 28.738 0.125 0.000 1.218 489 Q HN 0.598 nan 8.270 nan 0.000 0.405 490 I N 6.411 127.114 120.570 0.221 0.000 2.354 490 I HA 0.320 4.490 4.170 0.000 0.000 0.286 490 I C -0.240 176.054 176.117 0.295 0.000 1.007 490 I CA -0.623 60.826 61.300 0.249 0.000 1.167 490 I CB 0.463 38.607 38.000 0.240 0.000 1.320 490 I HN 0.593 nan 8.210 nan 0.000 0.458 491 I N 5.567 126.299 120.570 0.271 0.000 2.750 491 I HA 0.734 4.904 4.170 0.000 0.000 0.308 491 I C -2.699 173.582 176.117 0.274 0.000 1.016 491 I CA -2.531 58.916 61.300 0.246 0.000 1.098 491 I CB 2.166 40.259 38.000 0.155 0.000 1.279 491 I HN 0.200 nan 8.210 nan 0.000 0.454 492 P HA 0.274 nan 4.420 nan 0.000 0.290 492 P C -0.910 176.432 177.300 0.070 0.000 1.276 492 P CA -0.275 62.874 63.100 0.082 0.000 0.808 492 P CB 1.831 33.555 31.700 0.041 0.000 0.966 493 V N -0.066 119.892 119.914 0.074 0.000 2.656 493 V HA 0.549 4.669 4.120 0.000 0.000 0.307 493 V C -0.250 175.915 176.094 0.119 0.000 1.051 493 V CA -0.932 61.417 62.300 0.081 0.000 0.893 493 V CB 2.364 34.226 31.823 0.065 0.000 0.999 493 V HN 0.451 nan 8.190 nan 0.000 0.426 494 E N 2.953 123.202 120.200 0.081 0.000 2.197 494 E HA 0.403 4.754 4.350 0.000 0.000 0.281 494 E C -1.662 174.998 176.600 0.099 0.000 0.995 494 E CA -0.127 56.327 56.400 0.090 0.000 0.808 494 E CB 1.730 31.456 29.700 0.042 0.000 1.093 494 E HN 0.969 nan 8.360 nan 0.000 0.394 495 D N 2.511 123.007 120.400 0.160 0.000 2.763 495 D HA 0.181 4.821 4.640 0.000 0.000 0.235 495 D C -0.752 175.626 176.300 0.130 0.000 1.334 495 D CA 0.759 54.828 54.000 0.115 0.000 0.950 495 D CB 0.820 41.658 40.800 0.063 0.000 1.433 495 D HN 0.677 nan 8.370 nan 0.000 0.580 496 D N 1.870 122.309 120.400 0.064 0.000 2.708 496 D HA -0.055 4.585 4.640 0.000 0.000 0.236 496 D C 1.191 177.522 176.300 0.051 0.000 1.146 496 D CA 1.656 55.686 54.000 0.051 0.000 0.662 496 D CB -2.161 38.670 40.800 0.052 0.000 1.059 496 D HN 1.366 nan 8.370 nan 0.000 0.428 497 G N -3.208 105.616 108.800 0.040 0.000 2.184 497 G HA2 0.348 4.308 3.960 0.000 0.000 0.264 497 G HA3 0.348 4.308 3.960 0.000 0.000 0.264 497 G C 0.333 175.234 174.900 0.001 0.000 0.975 497 G CA 1.747 46.858 45.100 0.018 0.000 0.642 497 G HN 2.326 nan 8.290 nan 0.000 0.536 498 E N 0.831 121.047 120.200 0.026 0.000 2.195 498 E HA 0.836 5.186 4.350 0.000 0.000 0.271 498 E C 0.042 176.546 176.600 -0.161 0.000 0.923 498 E CA -0.761 55.583 56.400 -0.093 0.000 0.790 498 E CB 1.048 30.706 29.700 -0.070 0.000 1.155 498 E HN 0.274 nan 8.360 nan 0.000 0.402 499 M N 1.640 121.015 119.600 -0.375 0.000 2.300 499 M HA 0.697 5.178 4.480 0.000 0.000 0.348 499 M C -1.263 174.644 176.300 -0.655 0.000 1.151 499 M CA -0.936 54.173 55.300 -0.318 0.000 1.046 499 M CB 0.325 32.796 32.600 -0.215 0.000 1.647 499 M HN 0.642 nan 8.290 nan 0.000 0.451 500 F N 0.818 120.678 119.950 -0.150 0.000 2.603 500 F HA 0.482 5.009 4.527 0.000 0.000 0.317 500 F C 0.322 176.013 175.800 -0.182 0.000 1.066 500 F CA -0.797 57.118 58.000 -0.142 0.000 0.941 500 F CB 1.341 40.292 39.000 -0.082 0.000 1.291 500 F HN 0.435 nan 8.300 nan 0.000 0.472 501 H N 0.124 119.378 119.070 0.306 0.000 2.479 501 H HA 0.632 5.188 4.556 0.000 0.000 0.335 501 H C -0.591 174.922 175.328 0.308 0.000 1.142 501 H CA -0.233 55.977 56.048 0.271 0.000 1.234 501 H CB 2.181 32.086 29.762 0.239 0.000 1.503 501 H HN 0.584 nan 8.280 nan 0.000 0.510 502 T N 1.834 116.620 114.554 0.388 0.000 2.885 502 T HA 0.294 4.645 4.350 0.000 0.000 0.322 502 T C -0.327 174.522 174.700 0.249 0.000 1.387 502 T CA -0.609 61.675 62.100 0.307 0.000 1.041 502 T CB 0.605 69.565 68.868 0.154 0.000 1.287 502 T HN 0.453 nan 8.240 nan 0.000 0.491 503 L N 1.235 122.591 121.223 0.220 0.000 3.086 503 L HA 0.624 4.964 4.340 0.000 0.000 0.274 503 L C 0.421 177.369 176.870 0.130 0.000 1.184 503 L CA 0.008 54.937 54.840 0.148 0.000 1.002 503 L CB 0.210 42.295 42.059 0.044 0.000 1.383 503 L HN 0.539 nan 8.230 nan 0.000 0.582 504 D N -1.594 118.897 120.400 0.152 0.000 2.788 504 D HA 0.184 4.824 4.640 0.000 0.000 0.289 504 D C 0.266 176.681 176.300 0.192 0.000 1.340 504 D CA -0.221 53.875 54.000 0.159 0.000 0.831 504 D CB -0.086 40.814 40.800 0.167 0.000 1.103 504 D HN 0.188 nan 8.370 nan 0.000 0.476 505 D N 0.019 120.499 120.400 0.134 0.000 2.870 505 D HA -0.160 4.480 4.640 0.000 0.000 0.228 505 D C 1.309 177.582 176.300 -0.046 0.000 1.147 505 D CA 1.910 55.956 54.000 0.076 0.000 0.757 505 D CB -1.288 39.580 40.800 0.114 0.000 1.091 505 D HN 0.736 nan 8.370 nan 0.000 0.429 506 G N -1.010 107.766 108.800 -0.040 0.000 2.176 506 G HA2 -0.402 3.558 3.960 0.000 0.000 0.253 506 G HA3 -0.402 3.558 3.960 0.000 0.000 0.253 506 G C 0.908 175.660 174.900 -0.246 0.000 0.979 506 G CA 0.515 45.525 45.100 -0.150 0.000 0.641 506 G HN 0.567 nan 8.290 nan 0.000 0.530 507 H N 0.451 119.479 119.070 -0.070 0.000 2.457 507 H HA 0.049 4.605 4.556 0.000 0.000 0.294 507 H C 0.602 175.834 175.328 -0.160 0.000 1.064 507 H CA 1.826 57.821 56.048 -0.088 0.000 1.330 507 H CB 0.411 30.151 29.762 -0.038 0.000 1.395 507 H HN 0.409 nan 8.280 nan 0.000 0.541 508 T N 2.087 116.581 114.554 -0.100 0.000 2.906 508 T HA 0.429 4.780 4.350 0.000 0.000 0.302 508 T C 0.082 174.445 174.700 -0.561 0.000 1.002 508 T CA -0.659 61.220 62.100 -0.369 0.000 0.988 508 T CB 1.941 70.644 68.868 -0.274 0.000 0.972 508 T HN 0.119 nan 8.240 nan 0.000 0.447 509 R N 1.904 121.947 120.500 -0.762 0.000 2.732 509 R HA 0.821 5.161 4.340 0.000 0.000 0.278 509 R C -1.179 174.550 176.300 -0.952 0.000 0.976 509 R CA -0.792 54.932 56.100 -0.627 0.000 0.963 509 R CB 1.469 31.494 30.300 -0.457 0.000 1.150 509 R HN 0.434 nan 8.270 nan 0.000 0.478 510 F N -1.302 118.719 119.950 0.118 0.000 2.601 510 F HA 0.205 4.732 4.527 0.000 0.000 0.309 510 F C 1.428 177.391 175.800 0.273 0.000 1.089 510 F CA -0.906 57.182 58.000 0.146 0.000 0.940 510 F CB 2.044 41.087 39.000 0.073 0.000 1.273 510 F HN 0.605 nan 8.300 nan 0.000 0.450 511 T N -2.887 111.894 114.554 0.377 0.000 2.867 511 T HA 0.035 4.385 4.350 0.000 0.000 0.268 511 T C 0.003 174.811 174.700 0.179 0.000 1.057 511 T CA 1.521 63.719 62.100 0.164 0.000 1.136 511 T CB -0.411 68.518 68.868 0.101 0.000 0.874 511 T HN 0.662 nan 8.240 nan 0.000 0.466 512 D N -1.086 119.473 120.400 0.265 0.000 2.643 512 D HA 0.304 4.944 4.640 0.000 0.000 0.283 512 D C 0.903 177.267 176.300 0.106 0.000 1.242 512 D CA -0.991 53.152 54.000 0.239 0.000 0.863 512 D CB 0.576 41.450 40.800 0.124 0.000 1.382 512 D HN 0.017 nan 8.370 nan 0.000 0.444 513 L N 0.080 121.231 121.223 -0.120 0.000 2.012 513 L HA -0.119 4.221 4.340 0.000 0.000 0.210 513 L C 2.361 179.192 176.870 -0.064 0.000 1.073 513 L CA 1.198 55.886 54.840 -0.254 0.000 0.748 513 L CB -0.455 41.326 42.059 -0.465 0.000 0.891 513 L HN 0.470 nan 8.230 nan 0.000 0.431 514 I N -0.616 120.017 120.570 0.106 0.000 2.208 514 I HA -0.375 3.795 4.170 0.000 0.000 0.245 514 I C 2.709 178.848 176.117 0.036 0.000 1.097 514 I CA 1.448 62.871 61.300 0.204 0.000 1.363 514 I CB -0.316 37.809 38.000 0.207 0.000 1.051 514 I HN 0.421 nan 8.210 nan 0.000 0.413 515 Q N 1.112 120.921 119.800 0.015 0.000 2.084 515 Q HA -0.250 4.091 4.340 0.000 0.000 0.202 515 Q C 2.401 178.216 176.000 -0.308 0.000 0.978 515 Q CA 1.688 57.491 55.803 0.001 0.000 0.844 515 Q CB -0.101 28.735 28.738 0.163 0.000 0.898 515 Q HN 0.568 nan 8.270 nan 0.000 0.426 516 L N -0.065 120.794 121.223 -0.606 0.000 2.017 516 L HA -0.187 4.153 4.340 0.000 0.000 0.208 516 L C 2.202 178.728 176.870 -0.573 0.000 1.073 516 L CA 1.263 55.365 54.840 -1.230 0.000 0.745 516 L CB -0.278 41.343 42.059 -0.729 0.000 0.894 516 L HN 0.132 nan 8.230 nan 0.000 0.432 517 V N 0.263 119.916 119.914 -0.433 0.000 2.295 517 V HA -0.278 3.842 4.120 0.000 0.000 0.246 517 V C 2.438 178.346 176.094 -0.310 0.000 1.049 517 V CA 2.188 64.203 62.300 -0.475 0.000 1.024 517 V CB -0.692 30.578 31.823 -0.923 0.000 0.648 517 V HN 0.512 nan 8.190 nan 0.000 0.447 518 E N -0.600 119.490 120.200 -0.184 0.000 2.153 518 E HA -0.250 4.100 4.350 0.000 0.000 0.194 518 E C 2.030 178.564 176.600 -0.110 0.000 0.988 518 E CA 1.546 57.896 56.400 -0.084 0.000 0.811 518 E CB -0.248 29.456 29.700 0.005 0.000 0.746 518 E HN 0.651 nan 8.360 nan 0.000 0.466 519 F N 0.515 120.279 119.950 -0.311 0.000 2.084 519 F HA -0.221 4.307 4.527 0.001 0.000 0.296 519 F C 1.745 177.282 175.800 -0.438 0.000 1.111 519 F CA 1.396 59.182 58.000 -0.357 0.000 1.224 519 F CB -0.232 38.491 39.000 -0.461 0.000 0.991 519 F HN -0.055 nan 8.300 nan 0.000 0.471 520 Y N 0.583 120.778 120.300 -0.176 0.000 2.616 520 Y HA -0.063 4.487 4.550 0.000 0.000 0.296 520 Y C 2.266 177.948 175.900 -0.363 0.000 1.154 520 Y CA 0.889 58.814 58.100 -0.291 0.000 1.325 520 Y CB -0.775 37.519 38.460 -0.277 0.000 1.007 520 Y HN 0.269 nan 8.280 nan 0.000 0.542 521 Q N -1.247 118.408 119.800 -0.243 0.000 2.331 521 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 521 Q C 1.722 177.604 176.000 -0.196 0.000 0.944 521 Q CA 0.752 56.428 55.803 -0.212 0.000 0.892 521 Q CB 0.065 28.718 28.738 -0.141 0.000 0.983 521 Q HN 0.421 nan 8.270 nan 0.000 0.482 522 L N -0.169 120.893 121.223 -0.269 0.000 2.425 522 L HA 0.201 4.541 4.340 0.000 0.000 0.215 522 L C -0.415 176.247 176.870 -0.347 0.000 1.065 522 L CA 0.733 55.411 54.840 -0.271 0.000 0.842 522 L CB 0.618 42.517 42.059 -0.266 0.000 1.033 522 L HN -0.033 nan 8.230 nan 0.000 0.474 523 N N -0.127 118.247 118.700 -0.544 0.000 2.296 523 N HA 0.145 4.885 4.740 0.000 0.000 0.294 523 N C 0.033 175.359 175.510 -0.306 0.000 1.033 523 N CA -0.296 52.433 53.050 -0.534 0.000 0.839 523 N CB 2.068 39.970 38.487 -0.975 0.000 1.395 523 N HN -0.002 nan 8.380 nan 0.000 0.479 524 K N 1.874 122.189 120.400 -0.142 0.000 2.025 524 K HA -0.067 4.253 4.320 0.000 0.000 0.207 524 K C 1.097 177.759 176.600 0.104 0.000 1.049 524 K CA 1.528 57.798 56.287 -0.029 0.000 0.933 524 K CB -0.385 32.081 32.500 -0.057 0.000 0.714 524 K HN 0.775 nan 8.250 nan 0.000 0.438 525 G N 0.110 108.971 108.800 0.102 0.000 2.596 525 G HA2 -0.384 3.577 3.960 0.000 0.000 0.295 525 G HA3 -0.384 3.577 3.960 0.000 0.000 0.295 525 G C 0.782 175.740 174.900 0.098 0.000 1.240 525 G CA 1.218 46.449 45.100 0.218 0.000 0.985 525 G HN 0.634 nan 8.290 nan 0.000 0.555 526 V N -0.365 119.597 119.914 0.081 0.000 3.461 526 V HA 0.451 4.572 4.120 0.000 0.000 0.267 526 V C 1.702 177.692 176.094 -0.173 0.000 1.186 526 V CA 1.224 63.499 62.300 -0.041 0.000 1.154 526 V CB -0.790 31.015 31.823 -0.031 0.000 0.802 526 V HN 0.598 nan 8.190 nan 0.000 0.474 527 L N 1.526 122.583 121.223 -0.276 0.000 2.473 527 L HA 0.204 4.544 4.340 0.000 0.000 0.268 527 L C -0.478 176.241 176.870 -0.252 0.000 1.215 527 L CA -1.073 53.505 54.840 -0.437 0.000 0.823 527 L CB 0.251 42.020 42.059 -0.484 0.000 1.099 527 L HN 0.097 nan 8.230 nan 0.000 0.483 528 P HA -0.058 nan 4.420 nan 0.000 0.223 528 P C 0.005 177.045 177.300 -0.434 0.000 1.151 528 P CA 0.641 63.483 63.100 -0.430 0.000 0.787 528 P CB 0.048 31.355 31.700 -0.655 0.000 0.788 529 C N -3.469 115.685 119.300 -0.242 0.000 3.231 529 C HA 0.487 4.947 4.460 0.000 0.000 0.343 529 C C -0.674 174.256 174.990 -0.101 0.000 1.349 529 C CA -1.567 57.389 59.018 -0.103 0.000 1.209 529 C CB 1.049 28.813 27.740 0.040 0.000 1.475 529 C HN -0.092 nan 8.230 nan 0.000 0.460 530 K N 0.973 121.323 120.400 -0.082 0.000 2.258 530 K HA 0.475 4.796 4.320 0.000 0.000 0.264 530 K C -0.369 176.144 176.600 -0.144 0.000 1.007 530 K CA -0.126 56.092 56.287 -0.116 0.000 0.941 530 K CB 0.424 32.853 32.500 -0.118 0.000 0.966 530 K HN 0.574 nan 8.250 nan 0.000 0.480 531 L N 3.018 124.089 121.223 -0.253 0.000 2.410 531 L HA 0.035 4.375 4.340 0.000 0.000 0.273 531 L C 1.340 178.102 176.870 -0.180 0.000 1.144 531 L CA 0.359 54.957 54.840 -0.403 0.000 0.863 531 L CB 0.352 41.791 42.059 -1.033 0.000 1.140 531 L HN 0.779 nan 8.230 nan 0.000 0.463 532 K N 1.453 121.843 120.400 -0.016 0.000 2.412 532 K HA 0.183 4.503 4.320 0.000 0.000 0.201 532 K C 0.015 176.469 176.600 -0.243 0.000 1.275 532 K CA -0.138 56.033 56.287 -0.194 0.000 0.910 532 K CB 0.719 32.980 32.500 -0.398 0.000 1.346 532 K HN 0.540 nan 8.250 nan 0.000 0.490 533 H N 0.550 119.780 119.070 0.266 0.000 2.547 533 H HA 0.162 4.718 4.556 0.000 0.000 0.342 533 H C -1.193 174.148 175.328 0.023 0.000 1.048 533 H CA -0.820 55.278 56.048 0.082 0.000 1.204 533 H CB 0.992 30.750 29.762 -0.005 0.000 1.493 533 H HN 0.129 nan 8.280 nan 0.000 0.511 534 Y N -0.392 119.908 120.300 0.000 0.000 2.403 534 Y HA 0.453 5.003 4.550 0.000 0.000 0.323 534 Y C -0.054 175.793 175.900 -0.088 0.000 1.226 534 Y CA -1.544 56.329 58.100 -0.378 0.000 1.235 534 Y CB 0.293 38.511 38.460 -0.405 0.000 1.248 534 Y HN 0.404 nan 8.280 nan 0.000 0.489 535 C N 3.266 122.673 119.300 0.178 0.000 2.585 535 C HA 0.674 5.135 4.460 0.000 0.000 0.406 535 C C 0.882 176.111 174.990 0.398 0.000 1.312 535 C CA -0.551 58.586 59.018 0.197 0.000 1.924 535 C CB -0.812 26.979 27.740 0.086 0.000 2.578 535 C HN 0.972 nan 8.230 nan 0.000 0.580 536 A N 4.727 127.701 122.820 0.256 0.000 2.440 536 A HA 0.414 4.734 4.320 0.000 0.000 0.251 536 A C 0.519 178.208 177.584 0.174 0.000 1.089 536 A CA 0.012 52.193 52.037 0.241 0.000 0.779 536 A CB 0.287 19.368 19.000 0.135 0.000 1.022 536 A HN 0.951 nan 8.150 nan 0.000 0.492 537 R N 0.000 120.529 120.500 0.049 0.000 2.786 537 R HA 0.000 4.340 4.340 0.000 0.000 0.208 537 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 537 R CB 0.000 30.130 30.300 -0.284 0.000 0.687 537 R HN 0.000 nan 8.270 nan 0.000 0.535