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 3g8u_1_B DATA FIRST_RESID 439 DATA SEQUENCE MCLVCSDEAS GCHYGVLTCG SCKVFFKRAV EGQHNYLCAG RNDCIIDKIR DATA SEQUENCE RKNCPACRYR KCLQAGMNLE AR 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 439 M HA 0.000 nan 4.480 nan 0.000 0.000 439 M C 0.000 176.301 176.300 0.001 0.000 0.000 439 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 439 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 440 C N 5.353 124.657 119.300 0.006 0.000 2.517 440 C HA 0.064 4.525 4.460 0.001 0.000 0.403 440 C C 1.828 176.818 174.990 -0.000 0.000 1.467 440 C CA -0.261 58.763 59.018 0.010 0.000 1.542 440 C CB -0.576 27.172 27.740 0.014 0.000 2.482 440 C HN 0.874 nan 8.230 nan 0.000 0.610 441 L N 5.649 126.871 121.223 -0.002 0.000 2.353 441 L HA -0.079 4.262 4.340 0.001 0.000 0.220 441 L C 1.951 178.813 176.870 -0.013 0.000 1.133 441 L CA 1.468 56.302 54.840 -0.011 0.000 0.798 441 L CB -0.677 41.373 42.059 -0.016 0.000 0.922 441 L HN 0.764 nan 8.230 nan 0.000 0.445 442 V N -0.614 119.295 119.914 -0.009 0.000 2.502 442 V HA -0.148 3.973 4.120 0.001 0.000 0.234 442 V C 2.158 178.236 176.094 -0.025 0.000 1.072 442 V CA 1.311 63.603 62.300 -0.014 0.000 1.094 442 V CB -0.007 31.816 31.823 -0.000 0.000 0.761 442 V HN 0.658 nan 8.190 nan 0.000 0.489 443 C N -0.425 118.859 119.300 -0.026 0.000 2.855 443 C HA 0.383 4.843 4.460 0.001 0.000 0.279 443 C C 1.658 176.633 174.990 -0.026 0.000 1.270 443 C CA -0.269 58.725 59.018 -0.039 0.000 1.702 443 C CB -0.864 26.843 27.740 -0.055 0.000 1.949 443 C HN 0.596 nan 8.230 nan 0.000 0.618 444 S N 1.582 117.272 115.700 -0.017 0.000 3.350 444 S HA -0.219 4.252 4.470 0.001 0.000 0.341 444 S C 0.424 175.018 174.600 -0.010 0.000 1.176 444 S CA 1.454 59.647 58.200 -0.012 0.000 0.972 444 S CB -1.479 61.713 63.200 -0.014 0.000 0.953 444 S HN 0.925 nan 8.310 nan 0.000 0.565 445 D N 1.019 121.414 120.400 -0.009 0.000 2.002 445 D HA 0.210 4.850 4.640 0.001 0.000 0.260 445 D C 0.665 176.966 176.300 0.002 0.000 1.159 445 D CA 0.303 54.301 54.000 -0.004 0.000 0.961 445 D CB 0.335 41.134 40.800 -0.002 0.000 1.222 445 D HN 0.407 nan 8.370 nan 0.000 0.500 446 E N -1.257 118.947 120.200 0.007 0.000 2.288 446 E HA 0.575 4.925 4.350 0.001 0.000 0.268 446 E C -1.137 175.477 176.600 0.023 0.000 0.885 446 E CA -0.949 55.458 56.400 0.011 0.000 0.767 446 E CB 2.040 31.744 29.700 0.007 0.000 1.220 446 E HN 0.430 nan 8.360 nan 0.000 0.427 447 A N 1.001 123.836 122.820 0.025 0.000 2.332 447 A HA 0.234 4.555 4.320 0.001 0.000 0.258 447 A C 0.900 178.515 177.584 0.051 0.000 1.087 447 A CA 0.132 52.196 52.037 0.045 0.000 0.802 447 A CB 0.492 19.509 19.000 0.028 0.000 1.042 447 A HN 0.650 nan 8.150 nan 0.000 0.489 448 S N 0.222 115.983 115.700 0.101 0.000 2.492 448 S HA 0.509 4.980 4.470 0.001 0.000 0.218 448 S C 0.926 175.555 174.600 0.049 0.000 1.016 448 S CA 0.566 58.832 58.200 0.109 0.000 0.916 448 S CB -0.098 63.215 63.200 0.189 0.000 0.791 448 S HN 2.162 nan 8.310 nan 0.000 0.513 449 G N -0.165 108.618 108.800 -0.029 0.000 2.404 449 G HA2 0.265 4.226 3.960 0.001 0.000 0.253 449 G HA3 0.265 4.226 3.960 0.001 0.000 0.253 449 G C -1.617 173.071 174.900 -0.352 0.000 1.253 449 G CA -0.230 44.748 45.100 -0.202 0.000 0.917 449 G HN 0.379 nan 8.290 nan 0.000 0.480 450 C N 1.774 120.814 119.300 -0.433 0.000 2.285 450 C HA 0.804 5.265 4.460 0.001 0.000 0.335 450 C C -0.535 174.120 174.990 -0.557 0.000 1.267 450 C CA -0.549 58.257 59.018 -0.353 0.000 1.762 450 C CB -1.333 26.290 27.740 -0.194 0.000 2.365 450 C HN 0.602 nan 8.230 nan 0.000 0.527 451 H N 4.563 123.577 119.070 -0.094 0.000 2.600 451 H HA 0.259 4.816 4.556 0.001 0.000 0.357 451 H C -0.262 175.001 175.328 -0.107 0.000 1.106 451 H CA -0.257 55.670 56.048 -0.202 0.000 1.193 451 H CB 0.857 30.502 29.762 -0.195 0.000 1.594 451 H HN 0.795 nan 8.280 nan 0.000 0.526 452 Y N 1.155 121.538 120.300 0.137 0.000 3.396 452 Y HA -0.257 4.294 4.550 0.001 0.000 0.214 452 Y C 1.583 177.484 175.900 0.002 0.000 1.203 452 Y CA 1.472 59.625 58.100 0.089 0.000 1.401 452 Y CB -1.896 36.644 38.460 0.133 0.000 1.409 452 Y HN 1.153 nan 8.280 nan 0.000 0.594 453 G N -2.843 106.007 108.800 0.083 0.000 2.176 453 G HA2 -0.083 3.877 3.960 0.001 0.000 0.232 453 G HA3 -0.083 3.877 3.960 0.001 0.000 0.232 453 G C -0.218 174.678 174.900 -0.007 0.000 0.986 453 G CA -0.243 44.877 45.100 0.033 0.000 0.643 453 G HN 0.748 nan 8.290 nan 0.000 0.522 454 V N 0.596 120.502 119.914 -0.014 0.000 3.049 454 V HA 0.693 4.814 4.120 0.001 0.000 0.309 454 V C -0.303 175.775 176.094 -0.027 0.000 1.148 454 V CA -0.874 61.409 62.300 -0.028 0.000 0.990 454 V CB 2.002 33.797 31.823 -0.046 0.000 1.039 454 V HN 0.588 nan 8.190 nan 0.000 0.430 455 L N 4.195 125.400 121.223 -0.029 0.000 2.385 455 L HA 0.689 5.029 4.340 0.001 0.000 0.281 455 L C 0.200 177.080 176.870 0.017 0.000 1.106 455 L CA 0.962 55.786 54.840 -0.026 0.000 0.856 455 L CB 0.263 42.305 42.059 -0.030 0.000 1.186 455 L HN 1.024 nan 8.230 nan 0.000 0.453 456 T N 2.059 116.659 114.554 0.076 0.000 2.883 456 T HA 0.521 4.872 4.350 0.001 0.000 0.301 456 T C 0.272 175.068 174.700 0.160 0.000 1.158 456 T CA -0.436 61.733 62.100 0.116 0.000 1.007 456 T CB 0.595 69.548 68.868 0.142 0.000 1.186 456 T HN 0.946 nan 8.240 nan 0.000 0.499 457 C N 1.005 120.364 119.300 0.099 0.000 2.705 457 C HA 0.745 5.205 4.460 0.001 0.000 0.382 457 C C 2.381 177.414 174.990 0.072 0.000 1.322 457 C CA 0.305 59.371 59.018 0.080 0.000 2.290 457 C CB -0.830 26.936 27.740 0.042 0.000 2.650 457 C HN 1.178 nan 8.230 nan 0.000 0.695 458 G N 0.863 109.687 108.800 0.039 0.000 2.408 458 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 458 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 458 G C 1.686 176.588 174.900 0.003 0.000 1.150 458 G CA 1.270 46.354 45.100 -0.027 0.000 0.776 458 G HN 1.188 nan 8.290 nan 0.000 0.542 459 S N -0.137 115.584 115.700 0.034 0.000 2.383 459 S HA -0.156 4.315 4.470 0.001 0.000 0.227 459 S C 2.295 176.965 174.600 0.117 0.000 1.026 459 S CA 1.432 59.668 58.200 0.060 0.000 0.981 459 S CB -0.906 62.314 63.200 0.033 0.000 0.818 459 S HN 0.306 nan 8.310 nan 0.000 0.472 460 C N 2.135 121.498 119.300 0.106 0.000 2.432 460 C HA 0.102 4.563 4.460 0.001 0.000 0.280 460 C C 2.779 177.934 174.990 0.275 0.000 1.353 460 C CA 0.878 60.007 59.018 0.185 0.000 1.766 460 C CB -1.172 26.637 27.740 0.116 0.000 1.924 460 C HN 0.831 nan 8.230 nan 0.000 0.509 461 K N 1.778 122.273 120.400 0.158 0.000 1.991 461 K HA -0.189 4.131 4.320 0.001 0.000 0.212 461 K C 1.949 178.735 176.600 0.310 0.000 1.049 461 K CA 2.685 59.073 56.287 0.169 0.000 0.932 461 K CB -0.369 31.965 32.500 -0.277 0.000 0.717 461 K HN 0.401 nan 8.250 nan 0.000 0.441 462 V N -0.875 119.157 119.914 0.198 0.000 2.427 462 V HA -0.149 3.972 4.120 0.001 0.000 0.248 462 V C 2.224 178.448 176.094 0.216 0.000 1.051 462 V CA 1.668 64.080 62.300 0.186 0.000 1.048 462 V CB -1.176 30.721 31.823 0.123 0.000 0.666 462 V HN 0.415 nan 8.190 nan 0.000 0.456 463 F N 0.983 121.015 119.950 0.137 0.000 2.095 463 F HA -0.157 4.371 4.527 0.001 0.000 0.298 463 F C 2.084 177.997 175.800 0.189 0.000 1.104 463 F CA 2.312 60.392 58.000 0.134 0.000 1.232 463 F CB -0.439 38.633 39.000 0.119 0.000 0.987 463 F HN 0.196 nan 8.300 nan 0.000 0.475 464 F N 1.576 121.614 119.950 0.146 0.000 2.075 464 F HA -0.163 4.364 4.527 0.001 0.000 0.297 464 F C 2.469 178.204 175.800 -0.109 0.000 1.113 464 F CA 2.165 60.196 58.000 0.052 0.000 1.218 464 F CB -0.815 38.292 39.000 0.179 0.000 0.984 464 F HN -0.064 nan 8.300 nan 0.000 0.472 465 K N 0.787 121.146 120.400 -0.067 0.000 2.044 465 K HA -0.220 4.100 4.320 0.001 0.000 0.210 465 K C 2.200 178.645 176.600 -0.259 0.000 1.049 465 K CA 1.927 58.069 56.287 -0.242 0.000 0.927 465 K CB -0.499 32.005 32.500 0.006 0.000 0.713 465 K HN 0.253 nan 8.250 nan 0.000 0.443 466 R N -0.426 119.969 120.500 -0.175 0.000 2.081 466 R HA -0.013 4.328 4.340 0.001 0.000 0.235 466 R C 2.361 178.538 176.300 -0.205 0.000 1.131 466 R CA 1.295 57.303 56.100 -0.154 0.000 0.960 466 R CB -0.499 29.761 30.300 -0.067 0.000 0.856 466 R HN 0.335 nan 8.270 nan 0.000 0.436 467 A N 0.390 122.944 122.820 -0.444 0.000 1.877 467 A HA -0.126 4.195 4.320 0.001 0.000 0.216 467 A C 2.320 179.594 177.584 -0.517 0.000 1.186 467 A CA 1.463 53.157 52.037 -0.573 0.000 0.620 467 A CB -0.619 17.783 19.000 -0.998 0.000 0.822 467 A HN 0.135 nan 8.150 nan 0.000 0.443 468 V N -0.407 119.179 119.914 -0.547 0.000 2.358 468 V HA -0.214 3.906 4.120 0.001 0.000 0.246 468 V C 2.549 178.464 176.094 -0.298 0.000 1.047 468 V CA 2.450 64.498 62.300 -0.422 0.000 1.035 468 V CB -0.564 30.904 31.823 -0.592 0.000 0.658 468 V HN 0.683 nan 8.190 nan 0.000 0.452 469 E N 0.471 120.497 120.200 -0.289 0.000 2.015 469 E HA -0.100 4.251 4.350 0.001 0.000 0.191 469 E C 2.191 178.644 176.600 -0.245 0.000 0.991 469 E CA 1.369 57.635 56.400 -0.223 0.000 0.802 469 E CB -0.700 28.886 29.700 -0.189 0.000 0.759 469 E HN 0.491 nan 8.360 nan 0.000 0.447 470 G N -0.303 108.307 108.800 -0.317 0.000 2.625 470 G HA2 -0.272 3.689 3.960 0.001 0.000 0.214 470 G HA3 -0.272 3.689 3.960 0.001 0.000 0.214 470 G C 0.723 175.284 174.900 -0.565 0.000 1.132 470 G CA 1.001 45.799 45.100 -0.504 0.000 0.782 470 G HN 0.471 nan 8.290 nan 0.000 0.538 471 Q N -0.504 119.081 119.800 -0.357 0.000 2.306 471 Q HA -0.338 4.002 4.340 0.001 0.000 0.149 471 Q C 0.086 175.952 176.000 -0.223 0.000 0.719 471 Q CA 1.441 57.092 55.803 -0.253 0.000 1.328 471 Q CB -2.752 25.854 28.738 -0.220 0.000 1.281 471 Q HN 0.648 nan 8.270 nan 0.000 0.978 472 H N 1.820 120.636 119.070 -0.424 0.000 3.144 472 H HA 0.284 4.840 4.556 0.001 0.000 0.336 472 H C 0.057 175.036 175.328 -0.581 0.000 1.065 472 H CA 0.742 56.493 56.048 -0.494 0.000 1.338 472 H CB 0.030 29.437 29.762 -0.591 0.000 1.251 472 H HN 0.263 nan 8.280 nan 0.000 0.602 473 N N 1.450 119.992 118.700 -0.263 0.000 2.425 473 N HA 0.126 4.867 4.740 0.001 0.000 0.268 473 N C -1.024 174.392 175.510 -0.158 0.000 0.991 473 N CA -0.346 52.584 53.050 -0.201 0.000 0.931 473 N CB 0.671 39.114 38.487 -0.074 0.000 1.130 473 N HN 0.398 nan 8.380 nan 0.000 0.493 474 Y N 1.354 121.652 120.300 -0.004 0.000 2.387 474 Y HA 0.470 5.021 4.550 0.001 0.000 0.336 474 Y C 0.087 176.005 175.900 0.029 0.000 1.067 474 Y CA -0.888 57.211 58.100 -0.002 0.000 1.114 474 Y CB 1.362 39.823 38.460 0.001 0.000 1.208 474 Y HN 0.312 nan 8.280 nan 0.000 0.458 475 L N 3.324 124.669 121.223 0.204 0.000 2.356 475 L HA 0.540 4.880 4.340 0.001 0.000 0.277 475 L C -0.720 176.202 176.870 0.087 0.000 0.996 475 L CA -0.862 54.050 54.840 0.120 0.000 0.822 475 L CB 1.193 43.301 42.059 0.081 0.000 1.256 475 L HN 0.839 nan 8.230 nan 0.000 0.413 476 C N 3.850 123.192 119.300 0.070 0.000 2.644 476 C HA 0.617 5.077 4.460 0.001 0.000 0.417 476 C C 1.597 176.606 174.990 0.032 0.000 1.304 476 C CA 0.102 59.145 59.018 0.041 0.000 2.035 476 C CB 0.292 28.055 27.740 0.038 0.000 2.673 476 C HN 0.982 nan 8.230 nan 0.000 0.602 477 A N 3.826 126.657 122.820 0.019 0.000 2.308 477 A HA 0.461 4.781 4.320 0.001 0.000 0.217 477 A C 1.153 178.744 177.584 0.010 0.000 1.216 477 A CA 0.763 52.810 52.037 0.015 0.000 0.864 477 A CB -0.315 18.691 19.000 0.010 0.000 0.902 477 A HN 1.172 nan 8.150 nan 0.000 0.499 478 G N -0.351 108.455 108.800 0.009 0.000 2.694 478 G HA2 0.380 4.341 3.960 0.001 0.000 0.212 478 G HA3 0.380 4.341 3.960 0.001 0.000 0.212 478 G C 0.593 175.498 174.900 0.010 0.000 2.030 478 G CA -0.273 44.831 45.100 0.006 0.000 0.731 478 G HN 0.237 nan 8.290 nan 0.000 0.795 479 R N -0.197 120.309 120.500 0.009 0.000 2.592 479 R HA 0.306 4.647 4.340 0.001 0.000 0.439 479 R C -0.047 176.261 176.300 0.013 0.000 0.995 479 R CA -0.111 55.995 56.100 0.010 0.000 1.141 479 R CB 0.014 30.318 30.300 0.007 0.000 1.495 479 R HN 0.555 nan 8.270 nan 0.000 0.579 480 N N 2.017 120.727 118.700 0.017 0.000 2.747 480 N HA -0.173 4.567 4.740 0.001 0.000 0.249 480 N C -1.052 174.467 175.510 0.014 0.000 1.107 480 N CA 1.138 54.201 53.050 0.022 0.000 0.707 480 N CB -0.418 38.086 38.487 0.027 0.000 1.054 480 N HN 0.448 nan 8.380 nan 0.000 0.555 481 D N -1.317 119.087 120.400 0.007 0.000 3.216 481 D HA 0.163 4.803 4.640 0.001 0.000 0.348 481 D C -0.122 176.175 176.300 -0.006 0.000 1.407 481 D CA -0.381 53.620 54.000 0.001 0.000 0.744 481 D CB -0.772 40.029 40.800 0.001 0.000 1.264 481 D HN 0.082 nan 8.370 nan 0.000 0.543 482 C N 0.544 119.839 119.300 -0.009 0.000 2.700 482 C HA 0.351 4.812 4.460 0.001 0.000 0.397 482 C C 1.188 176.164 174.990 -0.023 0.000 1.301 482 C CA -0.588 58.419 59.018 -0.018 0.000 2.219 482 C CB -0.195 27.529 27.740 -0.027 0.000 2.699 482 C HN 0.418 nan 8.230 nan 0.000 0.669 483 I N 3.587 124.141 120.570 -0.026 0.000 2.533 483 I HA 0.108 4.278 4.170 0.001 0.000 0.284 483 I C 0.098 176.190 176.117 -0.042 0.000 1.109 483 I CA 0.769 62.051 61.300 -0.029 0.000 1.412 483 I CB 0.154 38.138 38.000 -0.026 0.000 1.396 483 I HN 0.354 nan 8.210 nan 0.000 0.543 484 I N 6.727 127.270 120.570 -0.045 0.000 2.371 484 I HA 0.283 4.453 4.170 0.001 0.000 0.282 484 I C -0.361 175.723 176.117 -0.055 0.000 1.031 484 I CA -0.358 60.904 61.300 -0.063 0.000 1.180 484 I CB 0.376 38.332 38.000 -0.072 0.000 1.336 484 I HN 0.570 nan 8.210 nan 0.000 0.467 485 D N 4.781 125.147 120.400 -0.056 0.000 2.714 485 D HA 0.256 4.897 4.640 0.001 0.000 0.278 485 D C 0.851 177.122 176.300 -0.049 0.000 1.102 485 D CA -0.682 53.292 54.000 -0.044 0.000 1.108 485 D CB 1.078 41.858 40.800 -0.033 0.000 1.444 485 D HN 0.093 nan 8.370 nan 0.000 0.568 486 K N -0.191 120.187 120.400 -0.037 0.000 2.089 486 K HA -0.143 4.178 4.320 0.001 0.000 0.210 486 K C 1.508 178.085 176.600 -0.039 0.000 1.048 486 K CA 1.705 57.972 56.287 -0.034 0.000 0.926 486 K CB -0.661 31.826 32.500 -0.022 0.000 0.714 486 K HN 0.477 nan 8.250 nan 0.000 0.448 487 I N -0.027 120.522 120.570 -0.036 0.000 2.867 487 I HA 0.081 4.251 4.170 0.001 0.000 0.265 487 I C 1.756 177.846 176.117 -0.045 0.000 1.162 487 I CA 0.621 61.900 61.300 -0.034 0.000 1.471 487 I CB 0.115 38.100 38.000 -0.025 0.000 1.123 487 I HN 0.093 nan 8.210 nan 0.000 0.440 488 R N -0.540 119.929 120.500 -0.051 0.000 2.300 488 R HA 0.124 4.465 4.340 0.001 0.000 0.199 488 R C 2.062 178.310 176.300 -0.087 0.000 0.920 488 R CA -0.034 56.031 56.100 -0.058 0.000 1.046 488 R CB -0.003 30.267 30.300 -0.049 0.000 0.984 488 R HN 0.211 nan 8.270 nan 0.000 0.493 489 R N 1.235 121.672 120.500 -0.105 0.000 2.159 489 R HA -0.248 4.092 4.340 0.001 0.000 0.249 489 R C 2.050 178.224 176.300 -0.211 0.000 1.136 489 R CA 2.084 58.083 56.100 -0.168 0.000 0.951 489 R CB -0.152 30.050 30.300 -0.164 0.000 0.876 489 R HN 0.010 nan 8.270 nan 0.000 0.440 490 K N -0.097 120.212 120.400 -0.152 0.000 2.283 490 K HA -0.089 4.231 4.320 0.001 0.000 0.202 490 K C 1.397 177.928 176.600 -0.115 0.000 1.048 490 K CA 1.260 57.466 56.287 -0.134 0.000 0.948 490 K CB 0.118 32.573 32.500 -0.075 0.000 0.742 490 K HN 0.127 nan 8.250 nan 0.000 0.458 491 N N -0.229 118.410 118.700 -0.101 0.000 2.142 491 N HA -0.113 4.627 4.740 0.001 0.000 0.186 491 N C -0.032 175.423 175.510 -0.092 0.000 1.023 491 N CA 0.844 53.848 53.050 -0.077 0.000 0.852 491 N CB -0.012 38.439 38.487 -0.060 0.000 0.998 491 N HN 0.116 nan 8.380 nan 0.000 0.424 492 C N 2.226 121.450 119.300 -0.127 0.000 2.814 492 C HA 0.385 4.846 4.460 0.001 0.000 0.269 492 C C -1.601 173.272 174.990 -0.196 0.000 1.090 492 C CA -1.716 57.226 59.018 -0.125 0.000 1.492 492 C CB 0.446 28.142 27.740 -0.075 0.000 1.825 492 C HN 0.267 nan 8.230 nan 0.000 0.442 493 P HA -0.055 nan 4.420 nan 0.000 0.223 493 P C 1.430 178.552 177.300 -0.296 0.000 1.151 493 P CA 1.560 64.402 63.100 -0.430 0.000 0.787 493 P CB 0.205 31.352 31.700 -0.921 0.000 0.788 494 A N -0.025 122.688 122.820 -0.180 0.000 1.877 494 A HA -0.194 4.127 4.320 0.001 0.000 0.216 494 A C 2.536 180.203 177.584 0.139 0.000 1.186 494 A CA 1.885 53.994 52.037 0.119 0.000 0.620 494 A CB -1.689 17.393 19.000 0.137 0.000 0.822 494 A HN 0.235 nan 8.150 nan 0.000 0.443 495 C N -1.542 117.783 119.300 0.042 0.000 2.457 495 C HA 0.032 4.493 4.460 0.001 0.000 0.278 495 C C 2.798 177.808 174.990 0.032 0.000 1.309 495 C CA 0.955 59.993 59.018 0.033 0.000 1.735 495 C CB -1.234 26.503 27.740 -0.005 0.000 1.992 495 C HN 0.692 nan 8.230 nan 0.000 0.493 496 R N -0.496 119.995 120.500 -0.016 0.000 2.081 496 R HA -0.182 4.158 4.340 0.001 0.000 0.235 496 R C 2.253 178.679 176.300 0.209 0.000 1.131 496 R CA 1.864 57.933 56.100 -0.051 0.000 0.960 496 R CB -0.531 29.521 30.300 -0.413 0.000 0.856 496 R HN 0.630 nan 8.270 nan 0.000 0.436 497 Y N 1.199 121.665 120.300 0.277 0.000 2.263 497 Y HA -0.124 4.427 4.550 0.001 0.000 0.292 497 Y C 2.411 178.473 175.900 0.271 0.000 1.130 497 Y CA 1.683 60.048 58.100 0.442 0.000 1.179 497 Y CB -0.314 38.404 38.460 0.429 0.000 0.998 497 Y HN -0.009 nan 8.280 nan 0.000 0.532 498 R N 1.308 121.878 120.500 0.118 0.000 2.083 498 R HA -0.205 4.136 4.340 0.001 0.000 0.237 498 R C 2.125 178.402 176.300 -0.038 0.000 1.137 498 R CA 2.399 58.487 56.100 -0.021 0.000 0.951 498 R CB -0.343 29.983 30.300 0.043 0.000 0.851 498 R HN 0.509 nan 8.270 nan 0.000 0.434 499 K N -0.726 119.677 120.400 0.006 0.000 2.432 499 K HA -0.004 4.317 4.320 0.001 0.000 0.196 499 K C 1.889 178.477 176.600 -0.020 0.000 1.038 499 K CA 0.908 57.188 56.287 -0.011 0.000 0.986 499 K CB -0.111 32.385 32.500 -0.008 0.000 0.782 499 K HN 0.143 nan 8.250 nan 0.000 0.485 500 C N 1.168 120.474 119.300 0.009 0.000 2.462 500 C HA -0.043 4.417 4.460 0.001 0.000 0.278 500 C C 2.374 177.282 174.990 -0.136 0.000 1.253 500 C CA 0.300 59.292 59.018 -0.043 0.000 1.713 500 C CB -0.736 27.086 27.740 0.137 0.000 2.049 500 C HN 0.461 nan 8.230 nan 0.000 0.477 501 L N 0.636 121.788 121.223 -0.119 0.000 2.043 501 L HA -0.203 4.137 4.340 0.001 0.000 0.212 501 L C 2.457 179.282 176.870 -0.075 0.000 1.075 501 L CA 1.829 56.607 54.840 -0.103 0.000 0.752 501 L CB -1.089 40.868 42.059 -0.170 0.000 0.891 501 L HN 0.472 nan 8.230 nan 0.000 0.432 502 Q N -1.850 117.911 119.800 -0.065 0.000 2.432 502 Q HA 0.109 4.450 4.340 0.001 0.000 0.205 502 Q C 1.866 177.841 176.000 -0.041 0.000 0.945 502 Q CA 0.692 56.470 55.803 -0.042 0.000 0.924 502 Q CB 0.003 28.723 28.738 -0.031 0.000 1.016 502 Q HN 0.511 nan 8.270 nan 0.000 0.503 503 A N -0.192 122.594 122.820 -0.056 0.000 2.275 503 A HA 0.371 4.691 4.320 0.001 0.000 0.212 503 A C 1.403 178.951 177.584 -0.059 0.000 1.201 503 A CA 0.746 52.752 52.037 -0.052 0.000 0.843 503 A CB 0.100 19.068 19.000 -0.053 0.000 0.873 503 A HN 0.392 nan 8.150 nan 0.000 0.492 504 G N -1.558 107.201 108.800 -0.070 0.000 2.184 504 G HA2 -0.190 3.770 3.960 0.001 0.000 0.206 504 G HA3 -0.190 3.770 3.960 0.001 0.000 0.206 504 G C 0.209 175.061 174.900 -0.081 0.000 0.995 504 G CA 0.008 45.076 45.100 -0.054 0.000 0.651 504 G HN 0.309 nan 8.290 nan 0.000 0.511 505 M N 0.658 120.140 119.600 -0.197 0.000 2.252 505 M HA 0.322 4.803 4.480 0.001 0.000 0.333 505 M C 0.424 176.628 176.300 -0.160 0.000 1.111 505 M CA 0.576 55.645 55.300 -0.384 0.000 1.140 505 M CB 0.583 32.543 32.600 -1.067 0.000 1.538 505 M HN 0.331 nan 8.290 nan 0.000 0.448 506 N N 1.981 120.717 118.700 0.059 0.000 2.846 506 N HA 0.170 4.910 4.740 0.001 0.000 0.248 506 N C -0.448 175.252 175.510 0.317 0.000 1.097 506 N CA -0.378 52.833 53.050 0.268 0.000 1.013 506 N CB 1.098 39.671 38.487 0.143 0.000 1.686 506 N HN 0.683 nan 8.380 nan 0.000 0.520 507 L N 1.111 122.484 121.223 0.250 0.000 2.109 507 L HA -0.018 4.322 4.340 0.001 0.000 0.207 507 L C 1.041 178.037 176.870 0.211 0.000 1.086 507 L CA 0.978 55.916 54.840 0.163 0.000 0.760 507 L CB -0.161 41.892 42.059 -0.010 0.000 0.910 507 L HN 0.611 nan 8.230 nan 0.000 0.437 508 E N 1.161 121.448 120.200 0.146 0.000 1.856 508 E HA 0.250 4.600 4.350 0.001 0.000 0.263 508 E C 0.171 176.842 176.600 0.117 0.000 1.137 508 E CA -0.104 56.367 56.400 0.118 0.000 1.007 508 E CB 0.912 30.658 29.700 0.077 0.000 1.117 508 E HN 0.174 nan 8.360 nan 0.000 0.438 509 A N 2.510 125.414 122.820 0.139 0.000 2.507 509 A HA 0.310 4.631 4.320 0.001 0.000 0.270 509 A C 1.113 178.739 177.584 0.070 0.000 1.318 509 A CA 0.040 52.141 52.037 0.105 0.000 0.924 509 A CB -0.274 18.801 19.000 0.124 0.000 1.061 509 A HN 0.624 nan 8.150 nan 0.000 0.516 510 R N 0.000 120.540 120.500 0.066 0.000 2.786 510 R HA 0.000 4.341 4.340 0.001 0.000 0.208 510 R CA 0.000 56.128 56.100 0.047 0.000 0.921 510 R CB 0.000 30.328 30.300 0.047 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535