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 1tbg_1_F DATA FIRST_RESID 501 DATA SEQUENCE APVINIEDLT EKDKLKMEVD QLKKEVTLER MLVSKCCEEF RDYVEERSGE DATA SEQUENCE DPLVKGIPED KNPFK 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 0.000 177.584 177.584 0.000 0.000 1.274 501 A CA 0.000 52.037 52.037 0.000 0.000 0.836 501 A CB 0.000 19.000 19.000 0.000 0.000 0.831 502 P HA 0.692 nan 4.420 nan 0.000 0.281 502 P C -1.303 175.997 177.300 0.000 0.000 1.249 502 P CA -0.092 63.008 63.100 0.000 0.000 0.810 502 P CB 1.740 33.440 31.700 -0.000 0.000 1.008 503 V N 3.264 123.178 119.914 0.000 0.000 2.487 503 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 503 V C 0.266 176.360 176.094 -0.000 0.000 1.028 503 V CA -0.659 61.641 62.300 0.000 0.000 0.860 503 V CB 1.489 33.312 31.823 0.000 0.000 0.991 503 V HN 0.641 nan 8.190 nan 0.000 0.427 504 I N 1.570 122.140 120.570 -0.000 0.000 2.582 504 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 504 I C -0.851 175.266 176.117 -0.000 0.000 1.066 504 I CA -0.629 60.670 61.300 -0.000 0.000 1.053 504 I CB 2.325 40.325 38.000 -0.000 0.000 1.241 504 I HN 0.509 nan 8.210 nan 0.000 0.421 505 N N 4.948 123.648 118.700 -0.000 0.000 2.439 505 N HA 0.330 5.070 4.740 -0.000 0.000 0.249 505 N C 0.827 176.337 175.510 -0.000 0.000 1.003 505 N CA 0.023 53.073 53.050 -0.000 0.000 0.942 505 N CB 1.643 40.130 38.487 -0.000 0.000 1.115 505 N HN 0.843 nan 8.380 nan 0.000 0.505 506 I N 2.468 123.038 120.570 -0.000 0.000 2.657 506 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 506 I C 2.019 178.136 176.117 -0.001 0.000 1.212 506 I CA 2.431 63.730 61.300 -0.001 0.000 1.453 506 I CB -1.965 36.035 38.000 -0.001 0.000 1.092 506 I HN 0.782 nan 8.210 nan 0.000 0.452 507 E N -0.046 120.154 120.200 -0.000 0.000 2.285 507 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 507 E C 1.652 178.252 176.600 -0.000 0.000 0.997 507 E CA 0.907 57.306 56.400 -0.000 0.000 0.845 507 E CB -0.703 28.997 29.700 -0.000 0.000 0.782 507 E HN 0.820 nan 8.360 nan 0.000 0.491 508 D N -0.431 119.968 120.400 -0.000 0.000 2.324 508 D HA 0.156 4.796 4.640 -0.000 0.000 0.235 508 D C 0.004 176.304 176.300 -0.001 0.000 1.095 508 D CA 0.156 54.156 54.000 -0.000 0.000 0.871 508 D CB 0.111 40.910 40.800 -0.000 0.000 0.906 508 D HN 0.357 nan 8.370 nan 0.000 0.522 509 L N 0.349 121.571 121.223 -0.001 0.000 2.334 509 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 509 L C 0.771 177.640 176.870 -0.001 0.000 1.014 509 L CA -0.633 54.206 54.840 -0.001 0.000 0.815 509 L CB 2.032 44.091 42.059 -0.001 0.000 1.268 509 L HN -0.162 nan 8.230 nan 0.000 0.428 510 T N -2.910 111.643 114.554 -0.001 0.000 2.936 510 T HA 0.184 4.534 4.350 -0.000 0.000 0.282 510 T C 1.033 175.732 174.700 -0.001 0.000 1.003 510 T CA -0.654 61.446 62.100 -0.001 0.000 1.005 510 T CB 1.571 70.438 68.868 -0.001 0.000 1.097 510 T HN 0.720 nan 8.240 nan 0.000 0.532 511 E N 1.283 121.482 120.200 -0.001 0.000 2.147 511 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 511 E C 1.661 178.260 176.600 -0.001 0.000 1.005 511 E CA 1.556 57.956 56.400 -0.001 0.000 0.810 511 E CB -0.373 29.326 29.700 -0.001 0.000 0.736 511 E HN 0.807 nan 8.360 nan 0.000 0.460 512 K N 0.821 121.221 120.400 -0.001 0.000 2.057 512 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 512 K C 1.886 178.485 176.600 -0.001 0.000 1.050 512 K CA 1.535 57.822 56.287 -0.001 0.000 0.935 512 K CB -0.086 32.413 32.500 -0.001 0.000 0.715 512 K HN 0.135 nan 8.250 nan 0.000 0.439 513 D N 0.735 121.134 120.400 -0.001 0.000 2.117 513 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 513 D C 1.804 178.103 176.300 -0.001 0.000 0.987 513 D CA 1.229 55.228 54.000 -0.001 0.000 0.829 513 D CB 0.175 40.975 40.800 -0.001 0.000 0.961 513 D HN 0.284 nan 8.370 nan 0.000 0.460 514 K N 0.482 120.881 120.400 -0.001 0.000 2.057 514 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 514 K C 2.429 179.028 176.600 -0.002 0.000 1.050 514 K CA 0.522 56.808 56.287 -0.001 0.000 0.935 514 K CB -0.120 32.379 32.500 -0.001 0.000 0.715 514 K HN 0.120 nan 8.250 nan 0.000 0.439 515 L N 1.486 122.708 121.223 -0.002 0.000 1.989 515 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 515 L C 2.997 179.866 176.870 -0.002 0.000 1.071 515 L CA 2.060 56.899 54.840 -0.002 0.000 0.749 515 L CB -0.854 41.204 42.059 -0.002 0.000 0.890 515 L HN 0.254 nan 8.230 nan 0.000 0.431 516 K N -0.085 120.315 120.400 -0.001 0.000 2.074 516 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 516 K C 1.791 178.390 176.600 -0.001 0.000 1.048 516 K CA 2.279 58.565 56.287 -0.001 0.000 0.926 516 K CB -1.016 31.483 32.500 -0.001 0.000 0.713 516 K HN 0.333 nan 8.250 nan 0.000 0.444 517 M N -0.070 119.529 119.600 -0.001 0.000 2.229 517 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 517 M C 2.440 178.739 176.300 -0.002 0.000 1.063 517 M CA 1.708 57.007 55.300 -0.002 0.000 1.114 517 M CB -0.028 32.572 32.600 -0.001 0.000 1.387 517 M HN 0.594 nan 8.290 nan 0.000 0.420 518 E N 0.423 120.622 120.200 -0.002 0.000 2.031 518 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 518 E C 1.953 178.552 176.600 -0.002 0.000 0.994 518 E CA 1.873 58.271 56.400 -0.002 0.000 0.800 518 E CB -0.013 29.685 29.700 -0.002 0.000 0.752 518 E HN 0.392 nan 8.360 nan 0.000 0.447 519 V N -0.131 119.782 119.914 -0.002 0.000 2.759 519 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 519 V C 1.275 177.368 176.094 -0.002 0.000 1.080 519 V CA 2.237 64.535 62.300 -0.002 0.000 1.101 519 V CB -0.314 31.508 31.823 -0.002 0.000 0.698 519 V HN 0.104 nan 8.190 nan 0.000 0.477 520 D N 0.095 120.494 120.400 -0.002 0.000 2.097 520 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 520 D C 2.104 178.402 176.300 -0.002 0.000 0.984 520 D CA 1.838 55.837 54.000 -0.002 0.000 0.826 520 D CB -0.226 40.573 40.800 -0.002 0.000 0.973 520 D HN 0.601 nan 8.370 nan 0.000 0.460 521 Q N 0.094 119.893 119.800 -0.002 0.000 2.020 521 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 521 Q C 1.886 177.884 176.000 -0.003 0.000 0.982 521 Q CA 1.172 56.974 55.803 -0.003 0.000 0.838 521 Q CB -0.537 28.200 28.738 -0.003 0.000 0.899 521 Q HN 0.144 nan 8.270 nan 0.000 0.423 522 L N 0.877 122.098 121.223 -0.003 0.000 2.043 522 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 522 L C 2.204 179.072 176.870 -0.003 0.000 1.075 522 L CA 1.955 56.793 54.840 -0.003 0.000 0.752 522 L CB -0.875 41.182 42.059 -0.003 0.000 0.891 522 L HN 0.252 nan 8.230 nan 0.000 0.432 523 K N -0.899 119.499 120.400 -0.003 0.000 2.147 523 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 523 K C 2.056 178.655 176.600 -0.002 0.000 1.049 523 K CA 0.892 57.178 56.287 -0.002 0.000 0.936 523 K CB 0.027 32.525 32.500 -0.002 0.000 0.722 523 K HN 0.214 nan 8.250 nan 0.000 0.446 524 K N 1.030 121.428 120.400 -0.002 0.000 2.031 524 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 524 K C 1.921 178.520 176.600 -0.003 0.000 1.049 524 K CA 1.408 57.694 56.287 -0.002 0.000 0.939 524 K CB -0.225 32.273 32.500 -0.002 0.000 0.717 524 K HN 0.284 nan 8.250 nan 0.000 0.438 525 E N 0.916 121.114 120.200 -0.003 0.000 2.153 525 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 525 E C 1.950 178.548 176.600 -0.004 0.000 0.988 525 E CA 0.630 57.028 56.400 -0.004 0.000 0.811 525 E CB -0.143 29.555 29.700 -0.004 0.000 0.746 525 E HN -0.031 nan 8.360 nan 0.000 0.466 526 V N 1.754 121.666 119.914 -0.003 0.000 2.568 526 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 526 V C 2.196 178.289 176.094 -0.003 0.000 1.072 526 V CA 2.302 64.600 62.300 -0.003 0.000 1.084 526 V CB -0.510 31.311 31.823 -0.003 0.000 0.676 526 V HN 0.479 nan 8.190 nan 0.000 0.469 527 T N -2.089 112.464 114.554 -0.003 0.000 3.194 527 T HA 0.161 4.511 4.350 -0.000 0.000 0.251 527 T C 0.438 175.137 174.700 -0.002 0.000 1.132 527 T CA -0.337 61.762 62.100 -0.002 0.000 1.028 527 T CB -0.329 68.537 68.868 -0.002 0.000 0.976 527 T HN 0.159 nan 8.240 nan 0.000 0.535 528 L N 2.603 123.824 121.223 -0.003 0.000 2.499 528 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 528 L C 0.360 177.229 176.870 -0.003 0.000 1.195 528 L CA 0.182 55.020 54.840 -0.003 0.000 0.882 528 L CB 0.039 42.096 42.059 -0.004 0.000 1.133 528 L HN 0.333 nan 8.230 nan 0.000 0.483 529 E N 5.100 125.299 120.200 -0.002 0.000 1.941 529 E HA 0.175 4.525 4.350 -0.000 0.000 0.275 529 E C -0.441 176.157 176.600 -0.002 0.000 1.113 529 E CA -0.233 56.166 56.400 -0.002 0.000 0.878 529 E CB 0.337 30.037 29.700 -0.001 0.000 1.070 529 E HN 0.369 nan 8.360 nan 0.000 0.399 530 R N 2.627 123.126 120.500 -0.003 0.000 2.340 530 R HA 0.293 4.633 4.340 -0.000 0.000 0.300 530 R C 0.161 176.460 176.300 -0.002 0.000 1.069 530 R CA -0.274 55.824 56.100 -0.003 0.000 0.984 530 R CB 1.004 31.301 30.300 -0.005 0.000 1.003 530 R HN 0.383 nan 8.270 nan 0.000 0.459 531 M N 2.737 122.336 119.600 -0.001 0.000 2.288 531 M HA 0.181 4.661 4.480 -0.000 0.000 0.334 531 M C -0.607 175.693 176.300 -0.000 0.000 1.150 531 M CA -0.950 54.350 55.300 0.001 0.000 1.118 531 M CB 0.839 33.442 32.600 0.004 0.000 1.501 531 M HN 0.353 nan 8.290 nan 0.000 0.462 532 L N 3.900 125.125 121.223 0.002 0.000 2.455 532 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 532 L C 1.091 177.962 176.870 0.001 0.000 1.174 532 L CA 0.405 55.245 54.840 0.001 0.000 0.869 532 L CB 1.171 43.233 42.059 0.004 0.000 1.130 532 L HN 0.728 nan 8.230 nan 0.000 0.474 533 V N 1.303 121.214 119.914 -0.006 0.000 2.490 533 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 533 V C 2.004 178.096 176.094 -0.003 0.000 1.061 533 V CA 1.682 63.975 62.300 -0.011 0.000 1.064 533 V CB -1.154 30.656 31.823 -0.023 0.000 0.670 533 V HN 0.981 nan 8.190 nan 0.000 0.461 534 S N 1.048 116.749 115.700 0.002 0.000 2.359 534 S HA -0.325 4.145 4.470 -0.000 0.000 0.224 534 S C 2.128 176.741 174.600 0.022 0.000 1.035 534 S CA 1.945 60.151 58.200 0.010 0.000 1.018 534 S CB -0.741 62.464 63.200 0.009 0.000 0.876 534 S HN 0.752 nan 8.310 nan 0.000 0.448 535 K N 0.466 120.878 120.400 0.021 0.000 2.097 535 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 535 K C 2.116 178.741 176.600 0.042 0.000 1.049 535 K CA 1.540 57.845 56.287 0.029 0.000 0.933 535 K CB -0.534 31.979 32.500 0.021 0.000 0.717 535 K HN 0.532 nan 8.250 nan 0.000 0.442 536 C N 0.288 119.610 119.300 0.036 0.000 2.440 536 C HA -0.067 4.393 4.460 -0.000 0.000 0.278 536 C C 2.865 177.909 174.990 0.090 0.000 1.295 536 C CA 0.262 59.311 59.018 0.051 0.000 1.738 536 C CB -0.910 26.843 27.740 0.021 0.000 1.987 536 C HN 0.660 nan 8.230 nan 0.000 0.492 537 C N 0.680 120.016 119.300 0.060 0.000 2.429 537 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 537 C C 2.548 177.624 174.990 0.143 0.000 1.262 537 C CA 1.087 60.153 59.018 0.081 0.000 1.733 537 C CB -1.357 26.400 27.740 0.028 0.000 2.010 537 C HN 0.635 nan 8.230 nan 0.000 0.483 538 E N 0.636 120.895 120.200 0.098 0.000 2.051 538 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 538 E C 2.084 178.749 176.600 0.109 0.000 0.991 538 E CA 1.149 57.604 56.400 0.092 0.000 0.799 538 E CB -0.209 29.526 29.700 0.059 0.000 0.748 538 E HN 0.660 nan 8.360 nan 0.000 0.449 539 E N 0.107 120.373 120.200 0.110 0.000 2.110 539 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 539 E C 1.845 178.530 176.600 0.142 0.000 0.988 539 E CA 0.737 57.201 56.400 0.107 0.000 0.804 539 E CB -0.151 29.600 29.700 0.085 0.000 0.745 539 E HN 0.196 nan 8.360 nan 0.000 0.458 540 F N 1.917 121.894 119.950 0.045 0.000 2.102 540 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 540 F C 2.515 178.375 175.800 0.101 0.000 1.105 540 F CA 1.590 59.624 58.000 0.058 0.000 1.239 540 F CB -0.012 39.003 39.000 0.025 0.000 0.991 540 F HN -0.205 nan 8.300 nan 0.000 0.474 541 R N 0.454 121.096 120.500 0.236 0.000 2.080 541 R HA -0.190 4.149 4.340 -0.000 0.000 0.236 541 R C 1.912 178.232 176.300 0.032 0.000 1.137 541 R CA 2.288 58.468 56.100 0.134 0.000 0.943 541 R CB -0.749 29.635 30.300 0.139 0.000 0.846 541 R HN 0.252 nan 8.270 nan 0.000 0.431 542 D N -0.335 120.094 120.400 0.048 0.000 2.104 542 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 542 D C 1.657 177.952 176.300 -0.007 0.000 0.994 542 D CA 1.372 55.385 54.000 0.021 0.000 0.830 542 D CB -0.628 40.194 40.800 0.037 0.000 0.959 542 D HN 0.331 nan 8.370 nan 0.000 0.452 543 Y N 1.603 121.831 120.300 -0.120 0.000 2.097 543 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 543 Y C 2.272 178.059 175.900 -0.189 0.000 1.152 543 Y CA 1.386 59.392 58.100 -0.157 0.000 1.136 543 Y CB -0.352 37.983 38.460 -0.208 0.000 0.975 543 Y HN -0.186 nan 8.280 nan 0.000 0.498 544 V N 0.620 120.442 119.914 -0.153 0.000 2.343 544 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 544 V C 2.310 178.302 176.094 -0.170 0.000 1.051 544 V CA 2.146 64.325 62.300 -0.201 0.000 1.036 544 V CB -0.596 31.107 31.823 -0.199 0.000 0.654 544 V HN 0.391 nan 8.190 nan 0.000 0.451 545 E N 0.245 120.376 120.200 -0.115 0.000 2.110 545 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 545 E C 2.129 178.663 176.600 -0.110 0.000 0.988 545 E CA 0.929 57.279 56.400 -0.083 0.000 0.804 545 E CB -0.293 29.382 29.700 -0.042 0.000 0.745 545 E HN 0.670 nan 8.360 nan 0.000 0.458 546 E N 0.362 120.469 120.200 -0.156 0.000 2.472 546 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 546 E C 1.198 177.687 176.600 -0.186 0.000 1.046 546 E CA 0.547 56.851 56.400 -0.161 0.000 0.871 546 E CB -0.053 29.538 29.700 -0.182 0.000 0.806 546 E HN 0.219 nan 8.360 nan 0.000 0.533 547 R N -0.797 119.575 120.500 -0.213 0.000 2.544 547 R HA 0.232 4.572 4.340 -0.000 0.000 0.303 547 R C 2.051 178.280 176.300 -0.119 0.000 0.939 547 R CA 0.105 56.093 56.100 -0.186 0.000 1.102 547 R CB 0.339 30.474 30.300 -0.276 0.000 1.440 547 R HN -0.098 nan 8.270 nan 0.000 0.532 548 S N 0.727 116.368 115.700 -0.098 0.000 2.374 548 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 548 S C 1.979 176.553 174.600 -0.043 0.000 1.037 548 S CA 1.817 59.982 58.200 -0.058 0.000 1.024 548 S CB -0.415 62.761 63.200 -0.041 0.000 0.861 548 S HN 0.632 nan 8.310 nan 0.000 0.456 549 G N 1.211 109.985 108.800 -0.044 0.000 2.459 549 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 549 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 549 G C 0.613 175.495 174.900 -0.029 0.000 1.183 549 G CA 0.321 45.401 45.100 -0.032 0.000 0.776 549 G HN 0.451 nan 8.290 nan 0.000 0.552 550 E N 1.579 121.756 120.200 -0.039 0.000 2.110 550 E HA 0.115 4.465 4.350 -0.000 0.000 0.300 550 E C -1.024 175.559 176.600 -0.029 0.000 1.278 550 E CA -0.043 56.338 56.400 -0.032 0.000 1.365 550 E CB 0.191 29.868 29.700 -0.038 0.000 1.283 550 E HN 0.192 nan 8.360 nan 0.000 0.490 551 D N 1.285 121.673 120.400 -0.020 0.000 2.386 551 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 551 D C -2.172 174.126 176.300 -0.003 0.000 1.336 551 D CA -2.210 51.783 54.000 -0.013 0.000 0.976 551 D CB 1.808 42.598 40.800 -0.017 0.000 1.257 551 D HN -0.087 nan 8.370 nan 0.000 0.570 552 P HA -0.092 nan 4.420 nan 0.000 0.217 552 P C 1.550 178.854 177.300 0.008 0.000 1.148 552 P CA 0.926 64.033 63.100 0.012 0.000 0.834 552 P CB 0.384 32.099 31.700 0.025 0.000 0.783 553 L N -2.401 118.824 121.223 0.003 0.000 2.341 553 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 553 L C 2.027 178.897 176.870 0.000 0.000 1.115 553 L CA 0.760 55.599 54.840 -0.001 0.000 0.820 553 L CB -0.387 41.670 42.059 -0.004 0.000 0.944 553 L HN -0.071 nan 8.230 nan 0.000 0.452 554 V N -0.403 119.511 119.914 0.000 0.000 2.502 554 V HA -0.098 4.022 4.120 -0.000 0.000 0.234 554 V C 2.297 178.390 176.094 -0.001 0.000 1.072 554 V CA 1.111 63.411 62.300 0.000 0.000 1.094 554 V CB -0.132 31.689 31.823 -0.003 0.000 0.761 554 V HN 0.218 nan 8.190 nan 0.000 0.489 555 K N 0.768 121.166 120.400 -0.003 0.000 2.097 555 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 555 K C 0.757 177.358 176.600 0.002 0.000 1.049 555 K CA 1.301 57.587 56.287 -0.002 0.000 0.933 555 K CB -0.531 31.966 32.500 -0.005 0.000 0.717 555 K HN 0.707 nan 8.250 nan 0.000 0.442 556 G N -0.961 107.842 108.800 0.004 0.000 2.541 556 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 556 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 556 G C -1.060 173.848 174.900 0.013 0.000 1.286 556 G CA -0.421 44.684 45.100 0.008 0.000 0.894 556 G HN 0.143 nan 8.290 nan 0.000 0.575 557 I N 0.829 121.410 120.570 0.019 0.000 2.533 557 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 557 I C -2.217 173.914 176.117 0.022 0.000 1.056 557 I CA -2.064 59.251 61.300 0.025 0.000 1.057 557 I CB 2.468 40.493 38.000 0.041 0.000 1.240 557 I HN 0.298 nan 8.210 nan 0.000 0.423 558 P HA 0.091 nan 4.420 nan 0.000 0.268 558 P C 0.359 177.670 177.300 0.018 0.000 1.204 558 P CA -0.286 62.822 63.100 0.014 0.000 0.768 558 P CB 0.619 32.325 31.700 0.009 0.000 0.842 559 E N 1.922 122.132 120.200 0.017 0.000 2.114 559 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 559 E C 0.817 177.425 176.600 0.014 0.000 1.008 559 E CA 2.159 58.570 56.400 0.019 0.000 0.810 559 E CB -0.985 28.724 29.700 0.015 0.000 0.739 559 E HN 0.581 nan 8.360 nan 0.000 0.456 560 D N 0.077 120.481 120.400 0.008 0.000 2.310 560 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 560 D C 1.189 177.489 176.300 -0.000 0.000 0.965 560 D CA 0.765 54.766 54.000 0.002 0.000 0.879 560 D CB 0.100 40.900 40.800 0.000 0.000 0.921 560 D HN 0.016 nan 8.370 nan 0.000 0.510 561 K N -0.282 120.121 120.400 0.006 0.000 2.387 561 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 561 K C 0.020 176.628 176.600 0.014 0.000 1.030 561 K CA -0.294 55.996 56.287 0.005 0.000 1.099 561 K CB 0.212 32.716 32.500 0.007 0.000 0.863 561 K HN 0.068 nan 8.250 nan 0.000 0.529 562 N N 3.385 122.099 118.700 0.024 0.000 2.437 562 N HA 0.084 4.824 4.740 -0.000 0.000 0.243 562 N C -1.618 173.903 175.510 0.018 0.000 1.041 562 N CA -1.770 51.313 53.050 0.056 0.000 0.940 562 N CB 1.243 39.775 38.487 0.076 0.000 1.133 562 N HN -0.085 nan 8.380 nan 0.000 0.506 563 P HA -0.061 nan 4.420 nan 0.000 0.228 563 P C 0.106 177.167 177.300 -0.399 0.000 1.151 563 P CA 0.869 63.822 63.100 -0.245 0.000 0.770 563 P CB -0.014 31.468 31.700 -0.363 0.000 0.786 564 F N -0.442 119.509 119.950 0.001 0.000 2.730 564 F HA 0.335 4.862 4.527 -0.000 0.000 0.295 564 F C 1.331 177.131 175.800 0.001 0.000 1.143 564 F CA -0.552 57.449 58.000 0.001 0.000 1.367 564 F CB 0.003 39.004 39.000 0.001 0.000 0.970 564 F HN -0.217 nan 8.300 nan 0.000 0.514 565 K N 0.000 120.453 120.400 0.088 0.000 0.000 565 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 565 K CA 0.000 56.325 56.287 0.062 0.000 0.000 565 K CB 0.000 32.525 32.500 0.042 0.000 0.000 565 K HN 0.000 nan 8.250 nan 0.000 0.000