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 1w1w_1_E DATA FIRST_RESID 483 DATA SEQUENCE KAIVQMAKIL RKELSEEKEV IFTDVLKSQA XXXXXXXXKR EASRGFFDIL DATA SEQUENCE SLATEGCIGL SQTEAFGNIK IDAKPALFE 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 483 K HA 0.000 nan 4.320 nan 0.000 0.191 483 K C 0.000 176.621 176.600 0.035 0.000 0.988 483 K CA 0.000 56.304 56.287 0.029 0.000 0.838 483 K CB 0.000 32.516 32.500 0.026 0.000 1.064 484 A N 4.531 127.379 122.820 0.047 0.000 2.123 484 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 484 A C 1.373 178.995 177.584 0.064 0.000 1.152 484 A CA 0.380 52.450 52.037 0.055 0.000 0.728 484 A CB -0.281 18.758 19.000 0.065 0.000 0.814 484 A HN 0.733 nan 8.150 nan 0.000 0.464 485 I N -0.164 120.447 120.570 0.069 0.000 3.083 485 I HA -0.141 4.029 4.170 -0.000 0.000 0.273 485 I C 1.565 177.699 176.117 0.028 0.000 1.297 485 I CA 0.521 61.855 61.300 0.057 0.000 1.452 485 I CB 0.047 38.084 38.000 0.062 0.000 1.078 485 I HN 0.159 nan 8.210 nan 0.000 0.484 486 V N -0.581 119.350 119.914 0.029 0.000 2.788 486 V HA -0.084 4.036 4.120 -0.000 0.000 0.241 486 V C 2.270 178.377 176.094 0.022 0.000 1.083 486 V CA 0.741 63.053 62.300 0.019 0.000 1.103 486 V CB -0.356 31.478 31.823 0.019 0.000 0.800 486 V HN 0.341 nan 8.190 nan 0.000 0.476 487 Q N 0.107 119.925 119.800 0.030 0.000 2.124 487 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 487 Q C 2.169 178.190 176.000 0.035 0.000 0.977 487 Q CA 2.176 57.998 55.803 0.032 0.000 0.850 487 Q CB -0.154 28.605 28.738 0.035 0.000 0.901 487 Q HN 0.593 nan 8.270 nan 0.000 0.429 488 M N -0.153 119.472 119.600 0.042 0.000 2.200 488 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 488 M C 1.821 178.136 176.300 0.026 0.000 1.066 488 M CA 1.842 57.170 55.300 0.048 0.000 1.127 488 M CB -0.474 32.166 32.600 0.067 0.000 1.379 488 M HN 0.093 nan 8.290 nan 0.000 0.420 489 A N -0.028 122.796 122.820 0.008 0.000 2.067 489 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 489 A C 2.226 179.803 177.584 -0.012 0.000 1.158 489 A CA 1.783 53.807 52.037 -0.020 0.000 0.661 489 A CB -0.766 18.215 19.000 -0.031 0.000 0.801 489 A HN 0.642 nan 8.150 nan 0.000 0.452 490 K N -0.036 120.371 120.400 0.011 0.000 1.995 490 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 490 K C 1.766 178.385 176.600 0.032 0.000 1.041 490 K CA 1.287 57.588 56.287 0.024 0.000 0.942 490 K CB -0.311 32.205 32.500 0.028 0.000 0.731 490 K HN 0.414 nan 8.250 nan 0.000 0.439 491 I N 1.630 122.219 120.570 0.032 0.000 2.315 491 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 491 I C 2.137 178.277 176.117 0.037 0.000 1.125 491 I CA 1.179 62.500 61.300 0.035 0.000 1.392 491 I CB -0.199 37.822 38.000 0.035 0.000 1.065 491 I HN 0.265 nan 8.210 nan 0.000 0.424 492 L N -0.154 121.086 121.223 0.028 0.000 2.162 492 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 492 L C 2.703 179.583 176.870 0.016 0.000 1.086 492 L CA 0.713 55.564 54.840 0.019 0.000 0.778 492 L CB -0.466 41.592 42.059 -0.003 0.000 0.928 492 L HN 0.142 nan 8.230 nan 0.000 0.446 493 R N 0.740 121.244 120.500 0.007 0.000 2.152 493 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 493 R C 2.213 178.624 176.300 0.184 0.000 1.117 493 R CA 1.367 57.497 56.100 0.051 0.000 0.981 493 R CB 0.063 30.392 30.300 0.048 0.000 0.870 493 R HN 0.263 nan 8.270 nan 0.000 0.451 494 K N 0.713 121.180 120.400 0.112 0.000 1.991 494 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 494 K C 1.569 178.224 176.600 0.093 0.000 1.038 494 K CA 1.364 57.712 56.287 0.101 0.000 0.943 494 K CB -0.079 32.460 32.500 0.064 0.000 0.736 494 K HN 0.132 nan 8.250 nan 0.000 0.440 495 E N 0.734 120.975 120.200 0.069 0.000 2.233 495 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 495 E C 1.662 178.305 176.600 0.073 0.000 1.004 495 E CA 0.969 57.405 56.400 0.059 0.000 0.819 495 E CB -0.102 29.626 29.700 0.046 0.000 0.738 495 E HN 0.361 nan 8.360 nan 0.000 0.478 496 L N 0.228 121.512 121.223 0.101 0.000 2.627 496 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 496 L C 1.259 178.236 176.870 0.178 0.000 1.150 496 L CA 0.047 54.962 54.840 0.126 0.000 0.917 496 L CB 0.391 42.519 42.059 0.115 0.000 1.104 496 L HN -0.040 nan 8.230 nan 0.000 0.445 497 S N -1.149 114.634 115.700 0.139 0.000 2.603 497 S HA 0.128 4.598 4.470 -0.000 0.000 0.232 497 S C 1.055 175.680 174.600 0.042 0.000 1.016 497 S CA -0.198 58.053 58.200 0.085 0.000 0.976 497 S CB 0.472 63.711 63.200 0.065 0.000 0.921 497 S HN 0.394 nan 8.310 nan 0.000 0.516 498 E N 0.772 121.001 120.200 0.049 0.000 2.630 498 E HA 0.281 4.631 4.350 -0.000 0.000 0.218 498 E C -0.212 176.408 176.600 0.032 0.000 0.977 498 E CA 0.068 56.488 56.400 0.032 0.000 1.038 498 E CB 0.854 30.572 29.700 0.030 0.000 1.051 498 E HN 0.192 nan 8.360 nan 0.000 0.487 499 E N -0.251 119.974 120.200 0.042 0.000 2.403 499 E HA 0.163 4.513 4.350 -0.000 0.000 0.280 499 E C -0.643 175.985 176.600 0.047 0.000 1.101 499 E CA -0.358 56.064 56.400 0.038 0.000 0.856 499 E CB 0.812 30.533 29.700 0.035 0.000 1.303 499 E HN -0.137 nan 8.360 nan 0.000 0.441 500 K N 0.406 120.829 120.400 0.039 0.000 2.166 500 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 500 K C 0.031 176.655 176.600 0.039 0.000 1.052 500 K CA 0.502 56.814 56.287 0.041 0.000 0.969 500 K CB 0.314 32.833 32.500 0.031 0.000 0.761 500 K HN 0.351 nan 8.250 nan 0.000 0.459 501 E N 0.258 120.479 120.200 0.035 0.000 2.221 501 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 501 E C -1.695 174.928 176.600 0.039 0.000 0.933 501 E CA -0.736 55.685 56.400 0.034 0.000 0.809 501 E CB 1.923 31.641 29.700 0.030 0.000 1.190 501 E HN -0.228 nan 8.360 nan 0.000 0.406 502 V N 3.766 123.706 119.914 0.045 0.000 2.817 502 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 502 V C -0.438 175.698 176.094 0.070 0.000 1.151 502 V CA -0.697 61.634 62.300 0.052 0.000 0.929 502 V CB 1.715 33.571 31.823 0.055 0.000 1.030 502 V HN 0.705 nan 8.190 nan 0.000 0.427 503 I N 3.682 124.293 120.570 0.068 0.000 2.396 503 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 503 I C 1.130 177.325 176.117 0.130 0.000 0.999 503 I CA -0.295 61.062 61.300 0.095 0.000 1.310 503 I CB 1.501 39.539 38.000 0.063 0.000 1.404 503 I HN 0.816 nan 8.210 nan 0.000 0.496 504 F N 4.903 124.880 119.950 0.045 0.000 2.091 504 F HA -0.278 4.249 4.527 0.000 0.000 0.299 504 F C 2.257 178.090 175.800 0.054 0.000 1.103 504 F CA 2.320 60.356 58.000 0.061 0.000 1.228 504 F CB -0.590 38.469 39.000 0.099 0.000 0.984 504 F HN 0.529 nan 8.300 nan 0.000 0.477 505 T N -0.027 114.403 114.554 -0.207 0.000 2.803 505 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 505 T C 1.443 176.015 174.700 -0.213 0.000 1.052 505 T CA 1.528 63.448 62.100 -0.300 0.000 1.136 505 T CB -0.415 68.388 68.868 -0.110 0.000 0.864 505 T HN 0.286 nan 8.240 nan 0.000 0.467 506 D N 0.938 121.273 120.400 -0.109 0.000 2.091 506 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 506 D C 2.386 178.641 176.300 -0.074 0.000 0.980 506 D CA 0.625 54.586 54.000 -0.065 0.000 0.831 506 D CB -0.635 40.156 40.800 -0.015 0.000 0.987 506 D HN 0.208 nan 8.370 nan 0.000 0.460 507 V N 1.378 121.257 119.914 -0.060 0.000 2.380 507 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 507 V C 2.639 178.685 176.094 -0.079 0.000 1.063 507 V CA 1.170 63.454 62.300 -0.027 0.000 1.055 507 V CB -0.509 31.350 31.823 0.060 0.000 0.657 507 V HN 0.215 nan 8.190 nan 0.000 0.455 508 L N -0.150 120.941 121.223 -0.220 0.000 2.056 508 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 508 L C 2.647 179.447 176.870 -0.117 0.000 1.078 508 L CA 2.018 56.733 54.840 -0.208 0.000 0.749 508 L CB -0.666 41.161 42.059 -0.386 0.000 0.901 508 L HN 0.365 nan 8.230 nan 0.000 0.433 509 K N 0.810 121.139 120.400 -0.118 0.000 2.052 509 K HA -0.226 4.094 4.320 -0.000 0.000 0.215 509 K C 1.289 177.865 176.600 -0.041 0.000 1.053 509 K CA 1.974 58.219 56.287 -0.070 0.000 0.934 509 K CB -0.240 32.224 32.500 -0.060 0.000 0.717 509 K HN 0.358 nan 8.250 nan 0.000 0.450 510 S N 0.933 116.614 115.700 -0.031 0.000 4.053 510 S HA 0.076 4.546 4.470 -0.000 0.000 0.184 510 S C 0.081 174.677 174.600 -0.006 0.000 1.324 510 S CA -0.212 57.980 58.200 -0.013 0.000 0.956 510 S CB 0.342 63.540 63.200 -0.003 0.000 1.503 510 S HN 0.430 nan 8.310 nan 0.000 0.440 511 Q N -0.174 119.621 119.800 -0.009 0.000 1.820 511 Q HA 0.462 4.802 4.340 -0.000 0.000 0.179 511 Q C -0.274 175.725 176.000 -0.002 0.000 0.798 511 Q CA 0.180 55.983 55.803 -0.001 0.000 0.887 511 Q CB 1.190 29.930 28.738 0.004 0.000 1.240 511 Q HN 0.817 nan 8.270 nan 0.000 0.394 522 R N 1.523 122.044 120.500 0.034 0.000 2.235 522 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 522 R C 0.759 177.094 176.300 0.059 0.000 1.059 522 R CA 2.053 58.177 56.100 0.040 0.000 0.997 522 R CB 0.127 30.442 30.300 0.025 0.000 0.884 522 R HN 0.338 nan 8.270 nan 0.000 0.462 523 E N -0.223 120.012 120.200 0.059 0.000 2.216 523 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 523 E C 1.935 178.608 176.600 0.122 0.000 0.973 523 E CA 0.587 57.033 56.400 0.075 0.000 0.851 523 E CB 0.007 29.735 29.700 0.045 0.000 0.804 523 E HN 0.356 nan 8.360 nan 0.000 0.477 524 A N 2.064 124.951 122.820 0.113 0.000 1.858 524 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 524 A C 2.449 180.213 177.584 0.300 0.000 1.190 524 A CA 2.094 54.239 52.037 0.179 0.000 0.617 524 A CB -0.838 18.224 19.000 0.103 0.000 0.827 524 A HN 0.299 nan 8.150 nan 0.000 0.443 525 S N 0.038 115.862 115.700 0.207 0.000 2.356 525 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 525 S C 1.976 176.757 174.600 0.300 0.000 1.032 525 S CA 1.485 59.833 58.200 0.247 0.000 1.005 525 S CB -0.487 62.805 63.200 0.153 0.000 0.867 525 S HN 0.527 nan 8.310 nan 0.000 0.449 526 R N 2.091 122.719 120.500 0.215 0.000 2.096 526 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 526 R C 2.466 178.930 176.300 0.274 0.000 1.139 526 R CA 1.862 58.080 56.100 0.197 0.000 0.952 526 R CB -1.344 29.032 30.300 0.125 0.000 0.854 526 R HN 0.506 nan 8.270 nan 0.000 0.436 527 G N -0.778 108.210 108.800 0.314 0.000 2.402 527 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 527 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 527 G C 1.317 176.444 174.900 0.379 0.000 1.162 527 G CA 0.595 45.924 45.100 0.381 0.000 0.777 527 G HN 0.367 nan 8.290 nan 0.000 0.539 528 F N 0.983 121.050 119.950 0.196 0.000 2.091 528 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 528 F C 2.175 177.927 175.800 -0.079 0.000 1.103 528 F CA 1.303 59.212 58.000 -0.152 0.000 1.228 528 F CB -0.591 38.381 39.000 -0.046 0.000 0.984 528 F HN 0.161 nan 8.300 nan 0.000 0.477 529 F N 1.229 121.165 119.950 -0.023 0.000 2.134 529 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 529 F C 2.262 177.982 175.800 -0.133 0.000 1.097 529 F CA 2.090 60.018 58.000 -0.119 0.000 1.264 529 F CB -0.689 38.305 39.000 -0.009 0.000 1.001 529 F HN -0.068 nan 8.300 nan 0.000 0.479 530 D N 0.773 121.207 120.400 0.057 0.000 2.116 530 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 530 D C 2.459 178.654 176.300 -0.175 0.000 0.998 530 D CA 1.970 55.962 54.000 -0.013 0.000 0.836 530 D CB -0.497 40.364 40.800 0.101 0.000 0.951 530 D HN 0.371 nan 8.370 nan 0.000 0.449 531 I N 0.564 121.010 120.570 -0.206 0.000 2.142 531 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 531 I C 2.530 178.430 176.117 -0.361 0.000 1.078 531 I CA 0.739 61.884 61.300 -0.258 0.000 1.343 531 I CB -0.345 37.450 38.000 -0.342 0.000 1.046 531 I HN -0.015 nan 8.210 nan 0.000 0.405 532 L N 0.105 121.009 121.223 -0.532 0.000 2.021 532 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 532 L C 2.802 179.380 176.870 -0.487 0.000 1.074 532 L CA 1.802 56.309 54.840 -0.555 0.000 0.760 532 L CB -0.729 40.909 42.059 -0.701 0.000 0.889 532 L HN 0.293 nan 8.230 nan 0.000 0.433 533 S N 0.026 115.367 115.700 -0.597 0.000 2.348 533 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 533 S C 2.036 176.479 174.600 -0.261 0.000 1.033 533 S CA 1.319 59.247 58.200 -0.452 0.000 1.010 533 S CB -0.305 62.636 63.200 -0.431 0.000 0.891 533 S HN 0.289 nan 8.310 nan 0.000 0.442 534 L N 1.149 122.240 121.223 -0.220 0.000 2.013 534 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 534 L C 2.957 179.734 176.870 -0.154 0.000 1.073 534 L CA 1.464 56.210 54.840 -0.156 0.000 0.753 534 L CB -0.732 41.248 42.059 -0.131 0.000 0.890 534 L HN 0.466 nan 8.230 nan 0.000 0.432 535 A N -0.706 122.006 122.820 -0.180 0.000 1.933 535 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 535 A C 2.329 179.828 177.584 -0.142 0.000 1.175 535 A CA 2.322 54.265 52.037 -0.157 0.000 0.628 535 A CB -0.866 18.027 19.000 -0.179 0.000 0.814 535 A HN 0.429 nan 8.150 nan 0.000 0.444 536 T N 0.088 114.544 114.554 -0.163 0.000 2.821 536 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 536 T C 1.639 176.277 174.700 -0.103 0.000 1.046 536 T CA 1.533 63.553 62.100 -0.134 0.000 1.139 536 T CB -0.244 68.533 68.868 -0.152 0.000 0.871 536 T HN 0.675 nan 8.240 nan 0.000 0.454 537 E N 0.421 120.558 120.200 -0.105 0.000 2.268 537 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 537 E C 1.598 178.154 176.600 -0.073 0.000 0.995 537 E CA 0.484 56.836 56.400 -0.080 0.000 0.836 537 E CB -0.090 29.563 29.700 -0.078 0.000 0.763 537 E HN 0.566 nan 8.360 nan 0.000 0.491 538 G N 0.152 108.901 108.800 -0.085 0.000 2.134 538 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 538 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 538 G C 0.813 175.663 174.900 -0.083 0.000 0.993 538 G CA 0.106 45.161 45.100 -0.075 0.000 0.669 538 G HN 0.360 nan 8.290 nan 0.000 0.519 539 C N -0.222 119.016 119.300 -0.102 0.000 2.563 539 C HA 0.669 5.129 4.460 -0.000 0.000 0.268 539 C C 1.205 176.108 174.990 -0.145 0.000 1.365 539 C CA 0.567 59.506 59.018 -0.131 0.000 1.754 539 C CB -0.666 26.991 27.740 -0.138 0.000 1.932 539 C HN 0.542 nan 8.230 nan 0.000 0.536 540 I N -1.162 119.337 120.570 -0.119 0.000 3.095 540 I HA 0.553 4.723 4.170 -0.000 0.000 0.310 540 I C -0.198 175.867 176.117 -0.087 0.000 1.196 540 I CA -0.285 60.951 61.300 -0.106 0.000 0.985 540 I CB 2.024 39.960 38.000 -0.107 0.000 1.250 540 I HN 0.149 nan 8.210 nan 0.000 0.446 541 G N 3.893 112.652 108.800 -0.067 0.000 2.420 541 G HA2 0.753 4.713 3.960 -0.000 0.000 0.331 541 G HA3 0.753 4.713 3.960 -0.000 0.000 0.331 541 G C -1.449 173.417 174.900 -0.056 0.000 1.168 541 G CA -0.423 44.643 45.100 -0.057 0.000 0.936 541 G HN 0.391 nan 8.290 nan 0.000 0.479 542 L N 0.872 122.057 121.223 -0.063 0.000 2.354 542 L HA 0.807 5.147 4.340 -0.000 0.000 0.264 542 L C -0.116 176.727 176.870 -0.045 0.000 1.008 542 L CA -0.965 53.837 54.840 -0.062 0.000 0.819 542 L CB 2.629 44.627 42.059 -0.102 0.000 1.339 542 L HN 0.755 nan 8.230 nan 0.000 0.420 543 S N 1.270 116.953 115.700 -0.028 0.000 2.563 543 S HA 0.479 4.949 4.470 -0.000 0.000 0.279 543 S C -1.401 173.196 174.600 -0.006 0.000 1.155 543 S CA -0.843 57.345 58.200 -0.019 0.000 0.928 543 S CB 2.080 65.274 63.200 -0.011 0.000 1.107 543 S HN 0.685 nan 8.310 nan 0.000 0.462 544 Q N 1.030 120.824 119.800 -0.011 0.000 2.372 544 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 544 Q C -0.189 175.806 176.000 -0.008 0.000 1.078 544 Q CA -0.719 55.083 55.803 -0.003 0.000 0.806 544 Q CB 2.233 30.962 28.738 -0.015 0.000 1.332 544 Q HN 0.821 nan 8.270 nan 0.000 0.435 545 T N 1.630 116.185 114.554 0.002 0.000 2.925 545 T HA 0.101 4.451 4.350 -0.000 0.000 0.245 545 T C -0.442 174.257 174.700 -0.002 0.000 1.025 545 T CA 0.732 62.833 62.100 0.002 0.000 1.149 545 T CB 0.201 69.076 68.868 0.011 0.000 0.866 545 T HN 0.522 nan 8.240 nan 0.000 0.437 546 E N -0.433 119.769 120.200 0.004 0.000 2.320 546 E HA 0.707 5.057 4.350 -0.000 0.000 0.264 546 E C 0.871 177.461 176.600 -0.018 0.000 0.923 546 E CA -0.339 56.064 56.400 0.006 0.000 0.796 546 E CB 1.446 31.166 29.700 0.033 0.000 1.262 546 E HN 0.131 nan 8.360 nan 0.000 0.428 547 A N 1.235 124.044 122.820 -0.018 0.000 2.428 547 A HA -0.258 4.062 4.320 -0.000 0.000 0.232 547 A C 0.613 178.034 177.584 -0.272 0.000 1.624 547 A CA 1.902 53.874 52.037 -0.107 0.000 0.985 547 A CB -0.852 18.230 19.000 0.138 0.000 0.733 547 A HN 0.547 nan 8.150 nan 0.000 0.525 548 F N 0.642 120.599 119.950 0.011 0.000 2.899 548 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 548 F C 1.298 177.109 175.800 0.018 0.000 1.221 548 F CA -0.194 57.811 58.000 0.008 0.000 1.265 548 F CB -0.248 38.748 39.000 -0.006 0.000 1.253 548 F HN 0.434 nan 8.300 nan 0.000 0.534 549 G N 0.069 108.932 108.800 0.105 0.000 2.531 549 G HA2 0.165 4.125 3.960 -0.000 0.000 0.253 549 G HA3 0.165 4.125 3.960 -0.000 0.000 0.253 549 G C -0.290 174.666 174.900 0.094 0.000 1.439 549 G CA -0.880 44.274 45.100 0.091 0.000 1.056 549 G HN 0.333 nan 8.290 nan 0.000 0.555 550 N N -0.752 117.997 118.700 0.082 0.000 2.529 550 N HA 0.309 5.049 4.740 -0.000 0.000 0.278 550 N C -0.550 175.020 175.510 0.100 0.000 1.146 550 N CA -0.182 52.928 53.050 0.100 0.000 0.980 550 N CB 1.457 39.991 38.487 0.079 0.000 1.124 550 N HN 0.197 nan 8.380 nan 0.000 0.458 551 I N 2.184 122.843 120.570 0.149 0.000 2.307 551 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 551 I C -0.097 176.089 176.117 0.114 0.000 1.021 551 I CA -0.503 60.871 61.300 0.123 0.000 1.224 551 I CB 0.718 38.806 38.000 0.146 0.000 1.376 551 I HN 0.266 nan 8.210 nan 0.000 0.470 552 K N 7.443 127.881 120.400 0.065 0.000 2.285 552 K HA 0.511 4.831 4.320 -0.000 0.000 0.286 552 K C -0.610 176.012 176.600 0.037 0.000 1.072 552 K CA -0.228 56.091 56.287 0.053 0.000 0.913 552 K CB 1.103 33.624 32.500 0.035 0.000 1.067 552 K HN 0.523 nan 8.250 nan 0.000 0.479 553 I N 4.085 124.684 120.570 0.048 0.000 2.321 553 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 553 I C 0.045 176.173 176.117 0.017 0.000 0.998 553 I CA -0.584 60.731 61.300 0.026 0.000 1.227 553 I CB 1.019 39.047 38.000 0.046 0.000 1.368 553 I HN 0.645 nan 8.210 nan 0.000 0.466 554 D N 6.031 126.430 120.400 -0.001 0.000 2.457 554 D HA 0.594 5.234 4.640 -0.000 0.000 0.240 554 D C -0.739 175.551 176.300 -0.017 0.000 1.041 554 D CA -0.634 53.368 54.000 0.004 0.000 0.861 554 D CB 2.518 43.322 40.800 0.007 0.000 1.394 554 D HN 0.474 nan 8.370 nan 0.000 0.473 555 A N 1.765 124.581 122.820 -0.007 0.000 2.304 555 A HA 0.488 4.808 4.320 -0.000 0.000 0.271 555 A C 0.041 177.605 177.584 -0.032 0.000 1.091 555 A CA -0.509 51.494 52.037 -0.056 0.000 0.812 555 A CB 0.690 19.655 19.000 -0.059 0.000 1.056 555 A HN 0.483 nan 8.150 nan 0.000 0.489 556 K N 0.963 121.310 120.400 -0.087 0.000 2.340 556 K HA 0.400 4.720 4.320 -0.000 0.000 0.244 556 K C -2.082 174.505 176.600 -0.022 0.000 0.973 556 K CA -2.019 54.246 56.287 -0.037 0.000 0.828 556 K CB 1.575 34.042 32.500 -0.056 0.000 1.226 556 K HN 0.382 nan 8.250 nan 0.000 0.437 557 P HA -0.227 nan 4.420 nan 0.000 0.217 557 P C 0.965 178.317 177.300 0.087 0.000 1.148 557 P CA 1.473 64.656 63.100 0.138 0.000 0.834 557 P CB 0.208 31.963 31.700 0.090 0.000 0.783 558 A N 0.082 122.895 122.820 -0.013 0.000 2.067 558 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 558 A C 2.299 179.801 177.584 -0.136 0.000 1.158 558 A CA 0.703 52.714 52.037 -0.045 0.000 0.661 558 A CB -1.554 17.415 19.000 -0.052 0.000 0.801 558 A HN 0.191 nan 8.150 nan 0.000 0.452 559 L N -1.301 119.729 121.223 -0.321 0.000 2.349 559 L HA -0.040 4.300 4.340 -0.000 0.000 0.220 559 L C -0.159 176.351 176.870 -0.601 0.000 1.130 559 L CA 0.743 55.253 54.840 -0.550 0.000 0.791 559 L CB -0.206 41.337 42.059 -0.860 0.000 0.918 559 L HN 0.389 nan 8.230 nan 0.000 0.444 560 F N -0.470 119.478 119.950 -0.003 0.000 2.523 560 F HA 0.698 5.225 4.527 -0.000 0.000 0.329 560 F C 0.495 176.294 175.800 -0.002 0.000 1.061 560 F CA -0.170 57.830 58.000 -0.001 0.000 0.967 560 F CB 1.383 40.383 39.000 -0.001 0.000 1.218 560 F HN -0.214 nan 8.300 nan 0.000 0.480 561 E N 0.000 120.319 120.200 0.199 0.000 2.725 561 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 561 E CA 0.000 nan 56.400 nan 0.000 0.976 561 E CB 0.000 nan 29.700 nan 0.000 0.812 561 E HN 0.000 nan 8.360 nan 0.000 0.440