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 2blf_1_B DATA FIRST_RESID 501 DATA SEQUENCE APLTYELPDE TAQLKPAPQP GFEAAQNNCA ACHSVDYINT QPPGKGQAFW DATA SEQUENCE DAEVQKMIKV YHAPVDEADA KAIADYLAKT Y 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.591 177.584 0.012 0.000 1.274 501 A CA 0.000 52.043 52.037 0.010 0.000 0.836 501 A CB 0.000 19.006 19.000 0.010 0.000 0.831 502 P HA 0.645 nan 4.420 nan 0.000 0.274 502 P C -0.732 176.582 177.300 0.022 0.000 1.256 502 P CA -0.371 62.739 63.100 0.017 0.000 0.795 502 P CB 0.261 31.972 31.700 0.017 0.000 1.038 503 L N 0.291 121.531 121.223 0.027 0.000 2.379 503 L HA 0.505 4.846 4.340 0.000 0.000 0.269 503 L C 0.951 177.852 176.870 0.053 0.000 1.084 503 L CA -0.399 54.464 54.840 0.039 0.000 0.802 503 L CB 1.399 43.483 42.059 0.040 0.000 1.175 503 L HN 0.670 nan 8.230 nan 0.000 0.448 504 T N -1.736 112.861 114.554 0.072 0.000 2.901 504 T HA 0.554 4.905 4.350 0.000 0.000 0.293 504 T C -1.323 173.477 174.700 0.167 0.000 1.084 504 T CA -0.742 61.415 62.100 0.094 0.000 1.008 504 T CB 1.934 70.836 68.868 0.056 0.000 1.170 504 T HN 0.379 nan 8.240 nan 0.000 0.509 505 Y N 0.125 120.428 120.300 0.006 0.000 2.457 505 Y HA 0.625 5.175 4.550 0.000 0.000 0.343 505 Y C -0.972 174.933 175.900 0.008 0.000 0.994 505 Y CA -0.943 57.161 58.100 0.007 0.000 1.031 505 Y CB 2.288 40.752 38.460 0.007 0.000 1.246 505 Y HN 0.901 nan 8.280 nan 0.000 0.449 506 E N 5.096 125.046 120.200 -0.416 0.000 2.113 506 E HA 0.446 4.796 4.350 0.000 0.000 0.273 506 E C -1.611 174.799 176.600 -0.317 0.000 0.924 506 E CA -0.298 55.944 56.400 -0.263 0.000 0.764 506 E CB 0.653 30.229 29.700 -0.207 0.000 1.104 506 E HN 0.683 nan 8.360 nan 0.000 0.406 507 L N 5.770 126.931 121.223 -0.104 0.000 2.395 507 L HA 0.468 4.808 4.340 0.000 0.000 0.269 507 L C -1.524 175.321 176.870 -0.042 0.000 1.133 507 L CA -1.967 52.852 54.840 -0.036 0.000 0.812 507 L CB 0.329 42.420 42.059 0.053 0.000 1.125 507 L HN 0.544 nan 8.230 nan 0.000 0.452 508 P HA 0.078 nan 4.420 nan 0.000 0.272 508 P C -1.087 176.214 177.300 0.002 0.000 1.240 508 P CA -0.509 62.581 63.100 -0.017 0.000 0.791 508 P CB 0.430 32.127 31.700 -0.006 0.000 0.978 509 D N 0.419 120.821 120.400 0.003 0.000 2.443 509 D HA 0.030 4.670 4.640 0.000 0.000 0.239 509 D C 0.417 176.730 176.300 0.022 0.000 1.136 509 D CA 0.365 54.372 54.000 0.012 0.000 0.879 509 D CB 0.501 41.306 40.800 0.009 0.000 1.195 509 D HN 0.408 nan 8.370 nan 0.000 0.443 510 E N -0.072 120.146 120.200 0.030 0.000 2.289 510 E HA 0.161 4.511 4.350 0.000 0.000 0.278 510 E C 0.278 176.902 176.600 0.040 0.000 1.032 510 E CA -0.204 56.220 56.400 0.041 0.000 0.854 510 E CB 0.557 30.286 29.700 0.048 0.000 1.046 510 E HN 0.492 nan 8.360 nan 0.000 0.409 511 T N 0.430 115.012 114.554 0.046 0.000 3.058 511 T HA 0.366 4.716 4.350 0.000 0.000 0.278 511 T C 0.451 175.188 174.700 0.063 0.000 0.974 511 T CA -0.049 62.080 62.100 0.048 0.000 0.893 511 T CB 0.559 69.451 68.868 0.040 0.000 1.138 511 T HN 0.398 nan 8.240 nan 0.000 0.529 512 A N 1.643 124.507 122.820 0.074 0.000 2.477 512 A HA 0.587 4.907 4.320 0.000 0.000 0.246 512 A C 0.008 177.657 177.584 0.109 0.000 1.078 512 A CA -0.101 51.992 52.037 0.094 0.000 0.770 512 A CB 0.160 19.224 19.000 0.106 0.000 1.011 512 A HN 0.630 nan 8.150 nan 0.000 0.494 513 Q N 0.994 120.872 119.800 0.130 0.000 2.421 513 Q HA 0.555 4.895 4.340 0.000 0.000 0.280 513 Q C -1.150 174.987 176.000 0.228 0.000 1.085 513 Q CA -0.790 55.108 55.803 0.159 0.000 0.807 513 Q CB 2.098 30.922 28.738 0.144 0.000 1.405 513 Q HN 0.723 nan 8.270 nan 0.000 0.419 514 L N 1.350 122.752 121.223 0.299 0.000 2.436 514 L HA 0.256 4.597 4.340 0.000 0.000 0.265 514 L C 0.064 177.197 176.870 0.439 0.000 1.168 514 L CA -0.257 54.860 54.840 0.461 0.000 0.815 514 L CB 0.265 42.653 42.059 0.549 0.000 1.109 514 L HN 0.357 nan 8.230 nan 0.000 0.462 515 K N 3.100 123.721 120.400 0.369 0.000 2.383 515 K HA 0.170 4.490 4.320 0.000 0.000 0.286 515 K C -2.253 174.243 176.600 -0.174 0.000 1.051 515 K CA -1.518 54.792 56.287 0.038 0.000 0.974 515 K CB 0.236 32.592 32.500 -0.240 0.000 0.968 515 K HN 0.231 nan 8.250 nan 0.000 0.475 516 P HA 0.009 nan 4.420 nan 0.000 0.269 516 P C -1.199 175.652 177.300 -0.748 0.000 1.209 516 P CA -0.028 62.322 63.100 -1.250 0.000 0.776 516 P CB 1.005 32.324 31.700 -0.634 0.000 0.876 517 A N 3.561 125.893 122.820 -0.812 0.000 2.606 517 A HA 0.593 4.913 4.320 0.000 0.000 0.293 517 A C -2.270 175.235 177.584 -0.130 0.000 1.082 517 A CA -0.923 50.967 52.037 -0.245 0.000 0.685 517 A CB 0.831 19.859 19.000 0.047 0.000 1.284 517 A HN 0.337 nan 8.150 nan 0.000 0.408 518 P HA 0.026 nan 4.420 nan 0.000 0.236 518 P C 0.134 177.463 177.300 0.047 0.000 1.177 518 P CA 0.667 63.771 63.100 0.008 0.000 0.773 518 P CB 0.220 31.919 31.700 -0.001 0.000 0.878 519 Q N 1.386 121.231 119.800 0.075 0.000 2.392 519 Q HA 0.082 4.422 4.340 0.000 0.000 0.262 519 Q C -1.223 174.825 176.000 0.080 0.000 1.003 519 Q CA -1.124 54.736 55.803 0.094 0.000 0.888 519 Q CB -0.074 28.756 28.738 0.154 0.000 1.260 519 Q HN 0.126 nan 8.270 nan 0.000 0.435 520 P HA -0.117 nan 4.420 nan 0.000 0.221 520 P C 0.822 178.112 177.300 -0.017 0.000 1.150 520 P CA 1.235 64.347 63.100 0.021 0.000 0.800 520 P CB 0.192 31.902 31.700 0.017 0.000 0.787 521 G N -0.158 108.649 108.800 0.012 0.000 2.479 521 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 521 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 521 G C 1.293 176.006 174.900 -0.310 0.000 1.115 521 G CA 0.256 45.345 45.100 -0.019 0.000 0.757 521 G HN 0.189 nan 8.290 nan 0.000 0.560 522 F N 1.929 121.471 119.950 -0.680 0.000 2.075 522 F HA -0.042 4.485 4.527 0.000 0.000 0.297 522 F C 2.476 177.990 175.800 -0.477 0.000 1.113 522 F CA 1.931 59.312 58.000 -1.033 0.000 1.218 522 F CB -0.405 38.214 39.000 -0.635 0.000 0.984 522 F HN 0.202 nan 8.300 nan 0.000 0.472 523 E N 0.653 120.555 120.200 -0.497 0.000 2.077 523 E HA -0.117 4.233 4.350 0.000 0.000 0.193 523 E C 2.353 178.755 176.600 -0.331 0.000 0.989 523 E CA 1.446 57.557 56.400 -0.482 0.000 0.800 523 E CB -0.783 28.776 29.700 -0.236 0.000 0.746 523 E HN 0.480 nan 8.360 nan 0.000 0.452 524 A N 0.919 123.605 122.820 -0.223 0.000 1.902 524 A HA -0.113 4.207 4.320 0.000 0.000 0.217 524 A C 2.356 179.858 177.584 -0.137 0.000 1.181 524 A CA 1.915 53.870 52.037 -0.137 0.000 0.623 524 A CB -0.827 18.129 19.000 -0.073 0.000 0.818 524 A HN 0.293 nan 8.150 nan 0.000 0.443 525 A N -0.851 121.866 122.820 -0.172 0.000 1.898 525 A HA -0.179 4.141 4.320 0.000 0.000 0.216 525 A C 2.108 179.611 177.584 -0.135 0.000 1.181 525 A CA 1.531 53.513 52.037 -0.090 0.000 0.620 525 A CB -0.561 18.448 19.000 0.015 0.000 0.819 525 A HN 0.639 nan 8.150 nan 0.000 0.442 526 Q N -0.322 119.309 119.800 -0.283 0.000 2.096 526 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 526 Q C 1.277 177.176 176.000 -0.169 0.000 0.982 526 Q CA 1.501 57.147 55.803 -0.261 0.000 0.850 526 Q CB -0.198 28.276 28.738 -0.439 0.000 0.901 526 Q HN 0.609 nan 8.270 nan 0.000 0.422 527 N N -0.162 118.439 118.700 -0.165 0.000 2.422 527 N HA -0.015 4.725 4.740 0.000 0.000 0.181 527 N C 0.362 175.820 175.510 -0.086 0.000 1.080 527 N CA 0.692 53.673 53.050 -0.115 0.000 0.893 527 N CB 0.245 38.666 38.487 -0.110 0.000 0.973 527 N HN 0.285 nan 8.380 nan 0.000 0.456 528 N N -1.427 117.224 118.700 -0.082 0.000 2.419 528 N HA 0.131 4.871 4.740 0.000 0.000 0.216 528 N C 0.549 176.013 175.510 -0.077 0.000 1.118 528 N CA 0.024 53.036 53.050 -0.064 0.000 0.850 528 N CB 0.495 38.957 38.487 -0.042 0.000 1.292 528 N HN 0.026 nan 8.380 nan 0.000 0.467 529 C N 0.215 119.471 119.300 -0.072 0.000 2.754 529 C HA 0.502 4.962 4.460 0.000 0.000 0.276 529 C C 1.751 176.642 174.990 -0.165 0.000 1.264 529 C CA -0.336 58.630 59.018 -0.087 0.000 1.700 529 C CB -1.114 26.634 27.740 0.014 0.000 1.885 529 C HN 0.462 nan 8.230 nan 0.000 0.607 530 A N -0.082 122.656 122.820 -0.137 0.000 2.431 530 A HA 0.596 4.917 4.320 0.000 0.000 0.239 530 A C 1.955 179.450 177.584 -0.149 0.000 1.230 530 A CA 0.811 52.773 52.037 -0.125 0.000 0.928 530 A CB -0.198 18.776 19.000 -0.043 0.000 1.006 530 A HN 0.405 nan 8.150 nan 0.000 0.520 531 A N -1.161 121.556 122.820 -0.172 0.000 2.014 531 A HA -0.042 4.278 4.320 0.000 0.000 0.218 531 A C 1.864 179.365 177.584 -0.138 0.000 1.163 531 A CA 1.851 53.812 52.037 -0.126 0.000 0.652 531 A CB -0.627 18.313 19.000 -0.101 0.000 0.808 531 A HN 0.561 nan 8.150 nan 0.000 0.449 532 C N -1.923 117.233 119.300 -0.240 0.000 2.689 532 C HA 0.396 4.856 4.460 0.000 0.000 0.336 532 C C 0.651 175.563 174.990 -0.131 0.000 1.304 532 C CA 0.525 59.429 59.018 -0.190 0.000 1.860 532 C CB -0.768 26.850 27.740 -0.204 0.000 2.405 532 C HN 0.850 nan 8.230 nan 0.000 0.557 533 H N -0.936 118.077 119.070 -0.096 0.000 3.008 533 H HA 0.581 5.137 4.556 0.000 0.000 0.354 533 H C -0.312 175.044 175.328 0.046 0.000 1.252 533 H CA -0.416 55.597 56.048 -0.059 0.000 1.117 533 H CB 0.097 29.663 29.762 -0.326 0.000 1.857 533 H HN 0.019 nan 8.280 nan 0.000 0.547 534 S N -0.167 115.753 115.700 0.366 0.000 2.576 534 S HA 0.110 4.580 4.470 0.000 0.000 0.272 534 S C 1.297 176.155 174.600 0.430 0.000 1.352 534 S CA -0.199 58.182 58.200 0.302 0.000 1.021 534 S CB 0.910 64.249 63.200 0.231 0.000 0.887 534 S HN 1.175 nan 8.310 nan 0.000 0.542 535 V N -1.465 118.612 119.914 0.272 0.000 3.573 535 V HA 0.022 4.142 4.120 0.000 0.000 0.270 535 V C 1.385 177.617 176.094 0.230 0.000 1.221 535 V CA 0.908 63.365 62.300 0.262 0.000 1.163 535 V CB -1.368 30.565 31.823 0.183 0.000 0.847 535 V HN 0.871 nan 8.190 nan 0.000 0.468 536 D N -0.113 120.407 120.400 0.199 0.000 2.221 536 D HA -0.256 4.384 4.640 0.000 0.000 0.204 536 D C 1.711 178.061 176.300 0.084 0.000 0.982 536 D CA 1.501 55.571 54.000 0.116 0.000 0.857 536 D CB -0.854 39.976 40.800 0.050 0.000 0.934 536 D HN 0.519 nan 8.370 nan 0.000 0.475 537 Y N 0.613 120.938 120.300 0.040 0.000 2.151 537 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 537 Y C 2.399 178.332 175.900 0.055 0.000 1.166 537 Y CA 1.185 59.273 58.100 -0.021 0.000 1.163 537 Y CB -0.289 38.039 38.460 -0.220 0.000 0.974 537 Y HN 0.015 nan 8.280 nan 0.000 0.511 538 I N -0.461 120.260 120.570 0.251 0.000 2.233 538 I HA -0.274 3.896 4.170 0.000 0.000 0.243 538 I C 1.812 177.933 176.117 0.007 0.000 1.093 538 I CA 1.009 62.398 61.300 0.149 0.000 1.380 538 I CB -0.392 37.582 38.000 -0.043 0.000 1.067 538 I HN 0.179 nan 8.210 nan 0.000 0.413 539 N N 0.447 119.164 118.700 0.028 0.000 2.289 539 N HA -0.145 4.595 4.740 0.000 0.000 0.184 539 N C 1.747 177.362 175.510 0.176 0.000 1.016 539 N CA 1.951 55.090 53.050 0.149 0.000 0.872 539 N CB -0.521 38.087 38.487 0.203 0.000 0.973 539 N HN 0.472 nan 8.380 nan 0.000 0.433 540 T N -2.619 112.009 114.554 0.122 0.000 3.086 540 T HA 0.140 4.490 4.350 0.000 0.000 0.250 540 T C 0.782 175.543 174.700 0.101 0.000 1.074 540 T CA -0.287 61.868 62.100 0.091 0.000 0.988 540 T CB 0.311 69.193 68.868 0.023 0.000 0.988 540 T HN -0.136 nan 8.240 nan 0.000 0.530 541 Q N 2.486 122.385 119.800 0.165 0.000 2.524 541 Q HA 0.285 4.625 4.340 0.000 0.000 0.246 541 Q C -2.338 173.706 176.000 0.075 0.000 1.063 541 Q CA -1.742 54.147 55.803 0.144 0.000 0.945 541 Q CB -0.195 28.695 28.738 0.252 0.000 1.292 541 Q HN 0.259 nan 8.270 nan 0.000 0.518 542 P HA 0.082 nan 4.420 nan 0.000 0.266 542 P C -2.321 174.935 177.300 -0.073 0.000 1.195 542 P CA -0.660 62.373 63.100 -0.112 0.000 0.768 542 P CB -0.101 31.454 31.700 -0.241 0.000 0.838 543 P HA 0.133 nan 4.420 nan 0.000 0.281 543 P C 0.423 177.737 177.300 0.024 0.000 1.249 543 P CA -0.073 63.063 63.100 0.060 0.000 0.810 543 P CB 0.601 32.330 31.700 0.049 0.000 1.008 544 G N 1.915 110.767 108.800 0.086 0.000 2.321 544 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 544 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 544 G C 1.048 175.969 174.900 0.034 0.000 1.018 544 G CA 0.134 45.274 45.100 0.067 0.000 0.855 544 G HN 0.499 nan 8.290 nan 0.000 0.507 545 K N 0.008 120.411 120.400 0.005 0.000 2.211 545 K HA 0.216 4.536 4.320 0.000 0.000 0.203 545 K C 1.861 178.475 176.600 0.024 0.000 1.050 545 K CA 1.499 57.674 56.287 -0.187 0.000 0.945 545 K CB -0.560 31.426 32.500 -0.856 0.000 0.732 545 K HN 1.794 nan 8.250 nan 0.000 0.451 546 G N 0.383 109.316 108.800 0.222 0.000 2.631 546 G HA2 -0.272 3.689 3.960 0.000 0.000 0.504 546 G HA3 -0.272 3.689 3.960 0.000 0.000 0.504 546 G C 0.361 175.462 174.900 0.336 0.000 1.306 546 G CA 0.154 45.394 45.100 0.234 0.000 0.897 546 G HN 0.143 nan 8.290 nan 0.000 0.520 547 Q N -0.323 119.615 119.800 0.231 0.000 2.046 547 Q HA 0.199 4.539 4.340 0.000 0.000 0.200 547 Q C 3.073 179.198 176.000 0.209 0.000 0.975 547 Q CA 3.546 59.483 55.803 0.224 0.000 0.836 547 Q CB -0.730 28.093 28.738 0.140 0.000 0.896 547 Q HN 1.608 nan 8.270 nan 0.000 0.428 548 A N -0.359 122.551 122.820 0.151 0.000 1.940 548 A HA -0.174 4.147 4.320 0.000 0.000 0.219 548 A C 2.022 179.662 177.584 0.094 0.000 1.176 548 A CA 1.474 53.574 52.037 0.104 0.000 0.631 548 A CB -1.041 18.005 19.000 0.075 0.000 0.814 548 A HN 0.579 nan 8.150 nan 0.000 0.446 549 F N -1.018 118.903 119.950 -0.049 0.000 2.102 549 F HA -0.181 4.346 4.527 0.000 0.000 0.298 549 F C 1.986 177.649 175.800 -0.230 0.000 1.105 549 F CA 1.906 59.781 58.000 -0.208 0.000 1.239 549 F CB -0.407 38.373 39.000 -0.366 0.000 0.991 549 F HN 0.386 nan 8.300 nan 0.000 0.474 550 W N 0.744 122.129 121.300 0.142 0.000 2.418 550 W HA -0.097 4.564 4.660 0.000 0.000 0.292 550 W C 2.282 178.779 176.519 -0.035 0.000 1.213 550 W CA 0.716 58.081 57.345 0.034 0.000 1.283 550 W CB -0.475 29.076 29.460 0.152 0.000 1.119 550 W HN -0.059 nan 8.180 nan 0.000 0.542 551 D N 0.339 120.855 120.400 0.192 0.000 2.116 551 D HA -0.221 4.419 4.640 0.000 0.000 0.193 551 D C 2.211 178.514 176.300 0.004 0.000 0.998 551 D CA 2.088 56.144 54.000 0.094 0.000 0.836 551 D CB -0.884 39.959 40.800 0.073 0.000 0.951 551 D HN 0.121 nan 8.370 nan 0.000 0.449 552 A N 1.023 123.795 122.820 -0.079 0.000 1.930 552 A HA -0.167 4.154 4.320 0.000 0.000 0.217 552 A C 2.068 179.535 177.584 -0.196 0.000 1.175 552 A CA 1.214 53.161 52.037 -0.150 0.000 0.627 552 A CB -0.247 18.632 19.000 -0.201 0.000 0.815 552 A HN 0.042 nan 8.150 nan 0.000 0.443 553 E N -0.026 120.007 120.200 -0.278 0.000 2.051 553 E HA -0.125 4.225 4.350 0.000 0.000 0.192 553 E C 2.252 178.835 176.600 -0.030 0.000 0.991 553 E CA 1.416 57.690 56.400 -0.210 0.000 0.799 553 E CB -0.675 28.882 29.700 -0.238 0.000 0.748 553 E HN 0.377 nan 8.360 nan 0.000 0.449 554 V N 1.947 121.889 119.914 0.046 0.000 2.295 554 V HA -0.251 3.869 4.120 0.000 0.000 0.246 554 V C 2.478 178.580 176.094 0.015 0.000 1.049 554 V CA 1.603 63.944 62.300 0.069 0.000 1.024 554 V CB -0.476 31.408 31.823 0.101 0.000 0.648 554 V HN 0.204 nan 8.190 nan 0.000 0.447 555 Q N 0.003 119.794 119.800 -0.015 0.000 2.124 555 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 555 Q C 2.273 178.222 176.000 -0.086 0.000 0.977 555 Q CA 1.746 57.525 55.803 -0.041 0.000 0.850 555 Q CB -0.406 28.306 28.738 -0.044 0.000 0.901 555 Q HN 0.674 nan 8.270 nan 0.000 0.429 556 K N -0.034 120.297 120.400 -0.114 0.000 2.057 556 K HA -0.121 4.199 4.320 0.000 0.000 0.207 556 K C 2.002 178.479 176.600 -0.206 0.000 1.049 556 K CA 1.183 57.354 56.287 -0.195 0.000 0.931 556 K CB 0.058 32.442 32.500 -0.194 0.000 0.714 556 K HN 0.050 nan 8.250 nan 0.000 0.440 557 M N 0.666 120.240 119.600 -0.043 0.000 2.108 557 M HA -0.154 4.326 4.480 0.000 0.000 0.261 557 M C 2.193 178.494 176.300 0.001 0.000 1.066 557 M CA 1.536 56.881 55.300 0.074 0.000 1.107 557 M CB -0.752 31.915 32.600 0.111 0.000 1.356 557 M HN 0.226 nan 8.290 nan 0.000 0.406 558 I N -0.357 120.193 120.570 -0.033 0.000 2.235 558 I HA -0.242 3.928 4.170 0.000 0.000 0.241 558 I C 2.430 178.493 176.117 -0.090 0.000 1.085 558 I CA 0.964 62.245 61.300 -0.030 0.000 1.378 558 I CB -0.324 37.670 38.000 -0.010 0.000 1.076 558 I HN 0.189 nan 8.210 nan 0.000 0.415 559 K N 0.331 120.648 120.400 -0.139 0.000 2.137 559 K HA 0.051 4.371 4.320 0.000 0.000 0.202 559 K C 2.032 178.426 176.600 -0.344 0.000 1.052 559 K CA 1.013 57.202 56.287 -0.164 0.000 0.961 559 K CB -0.206 32.222 32.500 -0.120 0.000 0.741 559 K HN 0.203 nan 8.250 nan 0.000 0.452 560 V N -0.170 119.467 119.914 -0.463 0.000 2.575 560 V HA -0.100 4.020 4.120 0.000 0.000 0.242 560 V C 1.461 177.074 176.094 -0.801 0.000 1.045 560 V CA 1.123 63.039 62.300 -0.639 0.000 1.065 560 V CB -0.371 31.002 31.823 -0.750 0.000 0.717 560 V HN 0.086 nan 8.190 nan 0.000 0.467 561 Y N -0.489 119.570 120.300 -0.401 0.000 2.458 561 Y HA 0.324 4.874 4.550 0.000 0.000 0.256 561 Y C 1.086 176.870 175.900 -0.193 0.000 1.159 561 Y CA -0.852 57.086 58.100 -0.269 0.000 1.261 561 Y CB -0.556 37.841 38.460 -0.105 0.000 1.119 561 Y HN 0.405 nan 8.280 nan 0.000 0.524 562 H N -1.869 117.255 119.070 0.091 0.000 2.903 562 H HA -0.130 4.426 4.556 0.000 0.000 0.285 562 H C 0.679 176.032 175.328 0.042 0.000 1.231 562 H CA 0.268 56.345 56.048 0.048 0.000 1.135 562 H CB -1.635 28.152 29.762 0.042 0.000 1.328 562 H HN 0.324 nan 8.280 nan 0.000 0.388 563 A N 2.065 124.942 122.820 0.095 0.000 2.548 563 A HA 0.281 4.601 4.320 0.000 0.000 0.247 563 A C -1.213 176.399 177.584 0.046 0.000 1.067 563 A CA -0.565 51.506 52.037 0.057 0.000 0.757 563 A CB 0.245 19.267 19.000 0.037 0.000 0.996 563 A HN 0.122 nan 8.150 nan 0.000 0.504 564 P HA 0.263 nan 4.420 nan 0.000 0.231 564 P C -0.954 176.353 177.300 0.012 0.000 1.811 564 P CA 0.126 63.240 63.100 0.024 0.000 1.051 564 P CB 0.017 31.726 31.700 0.016 0.000 1.951 565 V N 3.159 123.082 119.914 0.015 0.000 2.487 565 V HA 0.210 4.330 4.120 0.000 0.000 0.298 565 V C 0.496 176.597 176.094 0.012 0.000 1.028 565 V CA -0.674 61.632 62.300 0.009 0.000 0.860 565 V CB 1.994 33.825 31.823 0.012 0.000 0.991 565 V HN 0.340 nan 8.190 nan 0.000 0.427 566 D N 2.401 122.806 120.400 0.008 0.000 2.411 566 D HA 0.091 4.731 4.640 0.000 0.000 0.251 566 D C 0.994 177.302 176.300 0.013 0.000 1.201 566 D CA -0.375 53.630 54.000 0.009 0.000 0.996 566 D CB 0.950 41.753 40.800 0.006 0.000 1.101 566 D HN 0.598 nan 8.370 nan 0.000 0.504 567 E N -0.341 119.866 120.200 0.013 0.000 2.047 567 E HA -0.185 4.165 4.350 0.000 0.000 0.191 567 E C 1.974 178.586 176.600 0.019 0.000 0.987 567 E CA 1.098 57.508 56.400 0.016 0.000 0.799 567 E CB -0.274 29.435 29.700 0.014 0.000 0.752 567 E HN 0.555 nan 8.360 nan 0.000 0.449 568 A N 1.340 124.170 122.820 0.016 0.000 1.877 568 A HA -0.222 4.098 4.320 0.000 0.000 0.216 568 A C 1.839 179.435 177.584 0.021 0.000 1.186 568 A CA 1.958 54.005 52.037 0.018 0.000 0.620 568 A CB -0.592 18.415 19.000 0.013 0.000 0.822 568 A HN 0.265 nan 8.150 nan 0.000 0.443 569 D N -0.031 120.378 120.400 0.016 0.000 2.144 569 D HA -0.029 4.612 4.640 0.000 0.000 0.199 569 D C 2.228 178.546 176.300 0.031 0.000 0.984 569 D CA 1.433 55.442 54.000 0.015 0.000 0.834 569 D CB -0.446 40.356 40.800 0.003 0.000 0.955 569 D HN 0.418 nan 8.370 nan 0.000 0.465 570 A N 0.986 123.825 122.820 0.032 0.000 1.908 570 A HA -0.243 4.077 4.320 0.000 0.000 0.218 570 A C 2.087 179.707 177.584 0.060 0.000 1.181 570 A CA 2.008 54.072 52.037 0.045 0.000 0.627 570 A CB -0.511 18.510 19.000 0.035 0.000 0.818 570 A HN 0.229 nan 8.150 nan 0.000 0.445 571 K N -0.389 120.042 120.400 0.053 0.000 2.057 571 K HA -0.015 4.305 4.320 0.000 0.000 0.206 571 K C 2.149 178.794 176.600 0.076 0.000 1.050 571 K CA 1.210 57.535 56.287 0.062 0.000 0.935 571 K CB -0.371 32.158 32.500 0.049 0.000 0.715 571 K HN 0.316 nan 8.250 nan 0.000 0.439 572 A N 1.407 124.267 122.820 0.067 0.000 1.908 572 A HA -0.138 4.182 4.320 0.000 0.000 0.218 572 A C 2.103 179.763 177.584 0.126 0.000 1.181 572 A CA 1.571 53.655 52.037 0.079 0.000 0.627 572 A CB -0.575 18.453 19.000 0.048 0.000 0.818 572 A HN 0.371 nan 8.150 nan 0.000 0.445 573 I N -0.464 120.177 120.570 0.117 0.000 2.163 573 I HA -0.243 3.927 4.170 0.000 0.000 0.240 573 I C 3.006 179.239 176.117 0.193 0.000 1.081 573 I CA 1.033 62.437 61.300 0.173 0.000 1.353 573 I CB -0.382 37.690 38.000 0.121 0.000 1.054 573 I HN 0.347 nan 8.210 nan 0.000 0.407 574 A N 0.533 123.441 122.820 0.148 0.000 1.908 574 A HA -0.257 4.064 4.320 0.000 0.000 0.218 574 A C 1.917 179.577 177.584 0.128 0.000 1.181 574 A CA 2.225 54.357 52.037 0.159 0.000 0.627 574 A CB -0.642 18.453 19.000 0.158 0.000 0.818 574 A HN 0.366 nan 8.150 nan 0.000 0.445 575 D N -1.668 118.806 120.400 0.123 0.000 2.117 575 D HA -0.151 4.489 4.640 0.000 0.000 0.197 575 D C 1.707 178.061 176.300 0.091 0.000 0.987 575 D CA 1.682 55.744 54.000 0.104 0.000 0.829 575 D CB -0.563 40.297 40.800 0.101 0.000 0.961 575 D HN 0.658 nan 8.370 nan 0.000 0.460 576 Y N 1.521 121.834 120.300 0.021 0.000 2.128 576 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 576 Y C 2.049 177.928 175.900 -0.035 0.000 1.154 576 Y CA 1.387 59.496 58.100 0.015 0.000 1.149 576 Y CB -0.588 37.910 38.460 0.063 0.000 0.976 576 Y HN -0.082 nan 8.280 nan 0.000 0.505 577 L N 0.204 121.150 121.223 -0.463 0.000 2.046 577 L HA -0.180 4.160 4.340 0.000 0.000 0.208 577 L C 2.863 179.292 176.870 -0.734 0.000 1.077 577 L CA 1.252 55.592 54.840 -0.834 0.000 0.747 577 L CB -1.032 40.421 42.059 -1.011 0.000 0.896 577 L HN 0.380 nan 8.230 nan 0.000 0.432 578 A N -0.217 122.404 122.820 -0.331 0.000 1.969 578 A HA -0.227 4.093 4.320 0.000 0.000 0.218 578 A C 2.388 179.954 177.584 -0.030 0.000 1.169 578 A CA 1.757 53.792 52.037 -0.004 0.000 0.635 578 A CB -0.355 18.754 19.000 0.181 0.000 0.810 578 A HN 0.323 nan 8.150 nan 0.000 0.445 579 K N -1.225 119.118 120.400 -0.096 0.000 2.167 579 K HA -0.047 4.273 4.320 0.000 0.000 0.203 579 K C 1.518 178.022 176.600 -0.160 0.000 1.052 579 K CA 1.574 57.811 56.287 -0.082 0.000 0.956 579 K CB 0.005 32.478 32.500 -0.044 0.000 0.735 579 K HN 0.440 nan 8.250 nan 0.000 0.451 580 T N -0.560 113.807 114.554 -0.312 0.000 3.039 580 T HA 0.101 4.451 4.350 0.000 0.000 0.250 580 T C -0.032 174.334 174.700 -0.557 0.000 1.052 580 T CA 0.459 62.283 62.100 -0.460 0.000 1.125 580 T CB 0.015 68.459 68.868 -0.706 0.000 0.908 580 T HN 0.025 nan 8.240 nan 0.000 0.473 581 Y N 0.000 120.114 120.300 -0.310 0.000 0.000 581 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 581 Y CA 0.000 58.014 58.100 -0.143 0.000 0.000 581 Y CB 0.000 38.319 38.460 -0.234 0.000 0.000 581 Y HN 0.000 nan 8.280 nan 0.000 0.000