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 2puy_1_A DATA FIRST_RESID 485 DATA SEQUENCE MIHEDFCSVC RKSGQLLMCD TCSRVYHLDC LDPPLKTIPK GMWICPRCQD DATA SEQUENCE QMLKKEEAI 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 485 M HA 0.000 nan 4.480 nan 0.000 0.227 485 M C 0.000 176.271 176.300 -0.049 0.000 1.140 485 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 485 M CB 0.000 32.553 32.600 -0.077 0.000 1.302 486 I N 4.757 125.269 120.570 -0.097 0.000 2.328 486 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 486 I C -0.557 175.499 176.117 -0.101 0.000 1.012 486 I CA -0.668 60.608 61.300 -0.040 0.000 1.195 486 I CB 1.057 39.045 38.000 -0.020 0.000 1.350 486 I HN 0.688 nan 8.210 nan 0.000 0.464 487 H N 4.129 123.208 119.070 0.015 0.000 2.505 487 H HA 0.282 4.838 4.556 -0.000 0.000 0.351 487 H C -0.131 175.200 175.328 0.004 0.000 1.151 487 H CA -0.305 55.754 56.048 0.018 0.000 1.339 487 H CB 0.904 30.680 29.762 0.022 0.000 1.483 487 H HN 0.513 nan 8.280 nan 0.000 0.558 488 E N 0.838 121.115 120.200 0.128 0.000 2.410 488 E HA -0.039 4.310 4.350 -0.000 0.000 0.255 488 E C 0.047 176.655 176.600 0.012 0.000 1.194 488 E CA -0.048 56.399 56.400 0.078 0.000 0.955 488 E CB 0.508 30.257 29.700 0.082 0.000 0.988 488 E HN 0.646 nan 8.360 nan 0.000 0.461 489 D N 0.115 120.479 120.400 -0.060 0.000 2.398 489 D HA 0.139 4.778 4.640 -0.000 0.000 0.210 489 D C -0.628 175.255 176.300 -0.694 0.000 1.094 489 D CA 0.372 54.148 54.000 -0.372 0.000 0.839 489 D CB 0.314 40.793 40.800 -0.535 0.000 0.963 489 D HN 0.154 nan 8.370 nan 0.000 0.506 490 F N 0.303 120.214 119.950 -0.064 0.000 2.565 490 F HA 0.239 4.766 4.527 -0.000 0.000 0.313 490 F C 0.357 176.058 175.800 -0.165 0.000 1.091 490 F CA -1.374 56.571 58.000 -0.092 0.000 0.915 490 F CB 1.257 40.226 39.000 -0.053 0.000 1.208 490 F HN -0.239 nan 8.300 nan 0.000 0.453 491 C N 1.780 121.033 119.300 -0.078 0.000 2.596 491 C HA 0.064 4.524 4.460 -0.000 0.000 0.414 491 C C 1.790 176.665 174.990 -0.191 0.000 1.396 491 C CA 0.344 59.220 59.018 -0.236 0.000 1.698 491 C CB -0.336 27.229 27.740 -0.291 0.000 2.572 491 C HN 0.945 nan 8.230 nan 0.000 0.604 492 S N 2.917 118.345 115.700 -0.453 0.000 2.474 492 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 492 S C 1.559 176.054 174.600 -0.175 0.000 0.997 492 S CA 1.188 59.160 58.200 -0.380 0.000 0.949 492 S CB 0.017 62.814 63.200 -0.673 0.000 0.766 492 S HN 0.797 nan 8.310 nan 0.000 0.517 493 V N 0.534 120.389 119.914 -0.100 0.000 2.403 493 V HA -0.056 4.063 4.120 -0.000 0.000 0.239 493 V C 2.314 178.447 176.094 0.064 0.000 1.041 493 V CA 1.511 63.846 62.300 0.060 0.000 1.051 493 V CB -0.347 31.579 31.823 0.172 0.000 0.704 493 V HN 0.772 nan 8.190 nan 0.000 0.472 494 C N -1.121 118.237 119.300 0.096 0.000 2.926 494 C HA 0.448 4.908 4.460 -0.000 0.000 0.272 494 C C 1.548 176.593 174.990 0.092 0.000 1.249 494 C CA -0.530 58.550 59.018 0.104 0.000 1.691 494 C CB -0.843 26.985 27.740 0.147 0.000 1.983 494 C HN 0.633 nan 8.230 nan 0.000 0.615 495 R N 0.259 120.806 120.500 0.078 0.000 3.875 495 R HA -0.159 4.180 4.340 -0.000 0.000 0.321 495 R C -0.445 175.963 176.300 0.179 0.000 1.196 495 R CA 1.006 57.151 56.100 0.074 0.000 0.868 495 R CB -1.608 28.678 30.300 -0.023 0.000 1.333 495 R HN 0.709 nan 8.270 nan 0.000 0.522 496 K N 0.212 120.774 120.400 0.271 0.000 2.139 496 K HA 0.380 4.700 4.320 -0.000 0.000 0.243 496 K C 0.726 177.547 176.600 0.369 0.000 0.983 496 K CA -0.161 56.340 56.287 0.357 0.000 0.890 496 K CB 1.441 34.107 32.500 0.277 0.000 1.090 496 K HN 0.121 nan 8.250 nan 0.000 0.445 497 S N -0.277 115.599 115.700 0.294 0.000 2.640 497 S HA 0.743 5.213 4.470 -0.000 0.000 0.262 497 S C 0.638 175.329 174.600 0.152 0.000 1.232 497 S CA 0.084 58.293 58.200 0.016 0.000 0.988 497 S CB 0.891 64.053 63.200 -0.064 0.000 1.034 497 S HN 0.944 nan 8.310 nan 0.000 0.569 498 G N -0.404 108.421 108.800 0.043 0.000 2.280 498 G HA2 0.032 3.991 3.960 -0.000 0.000 0.277 498 G HA3 0.032 3.991 3.960 -0.000 0.000 0.277 498 G C -1.609 173.326 174.900 0.057 0.000 1.288 498 G CA -0.949 44.223 45.100 0.120 0.000 1.075 498 G HN 0.803 nan 8.290 nan 0.000 0.480 499 Q N 0.376 120.244 119.800 0.113 0.000 2.307 499 Q HA 0.513 4.853 4.340 -0.000 0.000 0.261 499 Q C -0.397 175.626 176.000 0.039 0.000 1.051 499 Q CA 0.343 56.176 55.803 0.050 0.000 0.911 499 Q CB 0.609 29.374 28.738 0.045 0.000 1.227 499 Q HN 0.392 nan 8.270 nan 0.000 0.418 500 L N 3.611 124.797 121.223 -0.063 0.000 2.362 500 L HA 0.412 4.751 4.340 -0.000 0.000 0.275 500 L C -0.726 176.078 176.870 -0.109 0.000 0.998 500 L CA -1.056 53.712 54.840 -0.119 0.000 0.820 500 L CB 1.412 43.364 42.059 -0.179 0.000 1.270 500 L HN 0.427 nan 8.230 nan 0.000 0.415 501 L N 4.083 125.238 121.223 -0.114 0.000 2.290 501 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 501 L C -0.258 176.571 176.870 -0.069 0.000 1.078 501 L CA 0.302 55.032 54.840 -0.184 0.000 0.815 501 L CB 0.885 42.701 42.059 -0.405 0.000 1.162 501 L HN 0.533 nan 8.230 nan 0.000 0.435 502 M N 5.367 124.905 119.600 -0.103 0.000 2.233 502 M HA 0.230 4.710 4.480 -0.000 0.000 0.355 502 M C -0.087 176.356 176.300 0.239 0.000 1.191 502 M CA -0.304 54.931 55.300 -0.108 0.000 1.101 502 M CB 1.108 33.305 32.600 -0.671 0.000 1.592 502 M HN 0.754 nan 8.290 nan 0.000 0.461 503 C N 3.596 123.188 119.300 0.487 0.000 2.644 503 C HA 0.073 4.532 4.460 -0.000 0.000 0.417 503 C C 1.357 176.586 174.990 0.397 0.000 1.304 503 C CA -0.215 59.109 59.018 0.511 0.000 2.035 503 C CB -0.100 27.849 27.740 0.348 0.000 2.673 503 C HN 0.861 nan 8.230 nan 0.000 0.602 504 D N 1.751 122.309 120.400 0.264 0.000 2.355 504 D HA -0.005 4.635 4.640 -0.000 0.000 0.218 504 D C 1.825 178.199 176.300 0.123 0.000 1.004 504 D CA 1.458 55.572 54.000 0.190 0.000 0.880 504 D CB 0.204 41.088 40.800 0.140 0.000 0.911 504 D HN 0.896 nan 8.370 nan 0.000 0.528 505 T N -2.896 111.708 114.554 0.083 0.000 3.043 505 T HA 0.223 4.573 4.350 -0.000 0.000 0.272 505 T C 0.775 175.487 174.700 0.020 0.000 0.990 505 T CA -0.490 61.629 62.100 0.031 0.000 0.897 505 T CB -0.455 68.405 68.868 -0.013 0.000 1.111 505 T HN 0.208 nan 8.240 nan 0.000 0.529 506 C N 0.387 119.716 119.300 0.048 0.000 3.332 506 C HA 0.830 5.290 4.460 -0.000 0.000 0.329 506 C C 1.728 176.696 174.990 -0.037 0.000 1.434 506 C CA -0.036 58.985 59.018 0.005 0.000 1.314 506 C CB 1.216 28.972 27.740 0.026 0.000 1.664 506 C HN 0.256 nan 8.230 nan 0.000 0.457 507 S N -0.092 115.546 115.700 -0.104 0.000 2.607 507 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 507 S C 0.629 175.279 174.600 0.084 0.000 0.969 507 S CA 0.028 58.108 58.200 -0.200 0.000 0.927 507 S CB -0.523 62.592 63.200 -0.143 0.000 0.772 507 S HN 0.801 nan 8.310 nan 0.000 0.533 508 R N 1.114 121.715 120.500 0.168 0.000 2.641 508 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 508 R C -0.142 176.351 176.300 0.321 0.000 1.074 508 R CA 0.012 56.224 56.100 0.188 0.000 1.133 508 R CB 0.852 31.267 30.300 0.193 0.000 1.029 508 R HN 0.334 nan 8.270 nan 0.000 0.488 509 V N -0.711 119.273 119.914 0.116 0.000 3.078 509 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 509 V C -1.376 174.672 176.094 -0.077 0.000 1.138 509 V CA -0.998 61.386 62.300 0.140 0.000 1.007 509 V CB 1.866 33.697 31.823 0.014 0.000 1.045 509 V HN 0.707 nan 8.190 nan 0.000 0.432 510 Y N -0.284 120.010 120.300 -0.011 0.000 2.544 510 Y HA 0.599 5.148 4.550 -0.000 0.000 0.342 510 Y C -0.022 175.805 175.900 -0.121 0.000 1.062 510 Y CA -0.682 57.399 58.100 -0.031 0.000 1.023 510 Y CB 2.029 40.563 38.460 0.123 0.000 1.308 510 Y HN 0.827 nan 8.280 nan 0.000 0.457 511 H N 2.434 121.591 119.070 0.144 0.000 2.652 511 H HA 0.168 4.724 4.556 -0.000 0.000 0.349 511 H C 0.839 176.197 175.328 0.049 0.000 1.099 511 H CA -0.124 55.960 56.048 0.060 0.000 1.417 511 H CB 1.069 30.860 29.762 0.049 0.000 1.457 511 H HN 0.656 nan 8.280 nan 0.000 0.568 512 L N 1.193 122.481 121.223 0.108 0.000 2.131 512 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 512 L C 1.221 178.123 176.870 0.052 0.000 1.092 512 L CA 1.043 55.890 54.840 0.010 0.000 0.759 512 L CB -0.165 41.868 42.059 -0.044 0.000 0.903 512 L HN 0.717 nan 8.230 nan 0.000 0.435 513 D N -0.802 119.643 120.400 0.076 0.000 2.312 513 D HA -0.101 4.538 4.640 -0.000 0.000 0.211 513 D C 1.834 178.184 176.300 0.083 0.000 0.964 513 D CA 0.866 54.895 54.000 0.049 0.000 0.877 513 D CB -0.067 40.733 40.800 0.001 0.000 0.924 513 D HN 0.379 nan 8.370 nan 0.000 0.515 514 C N 0.486 119.880 119.300 0.156 0.000 2.791 514 C HA 0.261 4.721 4.460 -0.000 0.000 0.270 514 C C 1.089 176.193 174.990 0.190 0.000 1.257 514 C CA -0.608 58.521 59.018 0.184 0.000 1.699 514 C CB -1.005 26.895 27.740 0.267 0.000 1.904 514 C HN 0.161 nan 8.230 nan 0.000 0.603 515 L N 1.236 122.549 121.223 0.150 0.000 2.421 515 L HA 0.400 4.740 4.340 -0.000 0.000 0.263 515 L C -0.277 176.647 176.870 0.090 0.000 1.122 515 L CA 0.133 55.048 54.840 0.126 0.000 0.804 515 L CB 0.549 42.668 42.059 0.099 0.000 1.150 515 L HN 0.051 nan 8.230 nan 0.000 0.457 516 D N 2.231 122.678 120.400 0.079 0.000 2.462 516 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 516 D C -2.177 174.153 176.300 0.051 0.000 1.122 516 D CA -1.323 52.712 54.000 0.058 0.000 0.864 516 D CB 1.047 41.880 40.800 0.054 0.000 1.098 516 D HN 0.231 nan 8.370 nan 0.000 0.541 517 P HA 0.380 nan 4.420 nan 0.000 0.274 517 P C -2.714 174.611 177.300 0.040 0.000 1.231 517 P CA -1.287 61.836 63.100 0.038 0.000 0.790 517 P CB 0.587 32.304 31.700 0.030 0.000 0.951 518 P HA 0.221 nan 4.420 nan 0.000 0.275 518 P C -0.668 176.639 177.300 0.011 0.000 1.228 518 P CA 0.003 63.120 63.100 0.029 0.000 0.786 518 P CB 0.976 32.692 31.700 0.027 0.000 0.927 519 L N 2.639 123.860 121.223 -0.004 0.000 2.333 519 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 519 L C 1.530 178.383 176.870 -0.029 0.000 1.010 519 L CA -0.733 54.092 54.840 -0.025 0.000 0.818 519 L CB 2.055 44.079 42.059 -0.058 0.000 1.306 519 L HN 0.312 nan 8.230 nan 0.000 0.430 520 K N -0.138 120.244 120.400 -0.029 0.000 2.387 520 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 520 K C 0.388 176.964 176.600 -0.040 0.000 1.127 520 K CA 0.335 56.605 56.287 -0.029 0.000 0.950 520 K CB 0.852 33.340 32.500 -0.020 0.000 1.017 520 K HN 0.776 nan 8.250 nan 0.000 0.519 521 T N -0.032 114.497 114.554 -0.043 0.000 2.743 521 T HA 0.372 4.721 4.350 -0.000 0.000 0.293 521 T C 0.222 174.873 174.700 -0.080 0.000 0.945 521 T CA -0.596 61.474 62.100 -0.049 0.000 1.030 521 T CB 0.919 69.766 68.868 -0.035 0.000 0.912 521 T HN 0.046 nan 8.240 nan 0.000 0.483 522 I N 4.637 125.151 120.570 -0.093 0.000 2.588 522 I HA 0.279 4.449 4.170 -0.000 0.000 0.283 522 I C -2.112 173.922 176.117 -0.137 0.000 1.119 522 I CA -2.647 58.566 61.300 -0.144 0.000 1.419 522 I CB 1.106 39.029 38.000 -0.129 0.000 1.394 522 I HN 0.488 nan 8.210 nan 0.000 0.562 523 P HA 0.027 nan 4.420 nan 0.000 0.266 523 P C -1.401 175.873 177.300 -0.044 0.000 1.195 523 P CA 0.191 63.218 63.100 -0.121 0.000 0.768 523 P CB 0.369 31.933 31.700 -0.226 0.000 0.838 524 K N 2.210 122.613 120.400 0.005 0.000 2.130 524 K HA 0.551 4.871 4.320 -0.000 0.000 0.268 524 K C 0.744 177.372 176.600 0.046 0.000 0.983 524 K CA 0.059 56.355 56.287 0.016 0.000 0.893 524 K CB 0.891 33.398 32.500 0.012 0.000 1.066 524 K HN 0.745 nan 8.250 nan 0.000 0.450 525 G N 2.380 111.204 108.800 0.042 0.000 2.598 525 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 525 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 525 G C -0.259 174.692 174.900 0.085 0.000 1.302 525 G CA -0.195 44.937 45.100 0.053 0.000 0.903 525 G HN 0.653 nan 8.290 nan 0.000 0.575 526 M N -0.273 119.377 119.600 0.084 0.000 2.228 526 M HA 0.532 5.012 4.480 -0.000 0.000 0.351 526 M C -0.555 175.849 176.300 0.174 0.000 1.233 526 M CA -0.314 55.050 55.300 0.106 0.000 1.129 526 M CB 0.504 33.139 32.600 0.058 0.000 1.604 526 M HN 0.679 nan 8.290 nan 0.000 0.457 527 W N 7.277 128.572 121.300 -0.008 0.000 2.683 527 W HA 0.613 5.273 4.660 -0.000 0.000 0.329 527 W C -2.031 174.479 176.519 -0.015 0.000 1.037 527 W CA -0.671 56.663 57.345 -0.020 0.000 1.232 527 W CB 1.030 30.472 29.460 -0.030 0.000 1.390 527 W HN 0.497 nan 8.180 nan 0.000 0.465 528 I N 7.978 128.105 120.570 -0.740 0.000 2.389 528 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 528 I C 0.700 176.070 176.117 -1.245 0.000 0.999 528 I CA -0.945 59.935 61.300 -0.700 0.000 1.129 528 I CB 0.800 38.581 38.000 -0.364 0.000 1.288 528 I HN 0.556 nan 8.210 nan 0.000 0.444 529 C N 5.955 124.556 119.300 -1.165 0.000 2.745 529 C HA 0.220 4.680 4.460 -0.000 0.000 0.387 529 C C -1.088 173.550 174.990 -0.587 0.000 1.312 529 C CA -0.725 57.598 59.018 -1.159 0.000 2.204 529 C CB 0.546 27.999 27.740 -0.479 0.000 2.686 529 C HN 0.622 nan 8.230 nan 0.000 0.705 530 P HA -0.111 nan 4.420 nan 0.000 0.216 530 P C 1.666 178.923 177.300 -0.072 0.000 1.150 530 P CA 1.661 64.644 63.100 -0.194 0.000 0.843 530 P CB -0.096 31.543 31.700 -0.101 0.000 0.787 531 R N -1.207 119.302 120.500 0.016 0.000 2.090 531 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 531 R C 2.362 178.654 176.300 -0.013 0.000 1.110 531 R CA 0.905 57.032 56.100 0.046 0.000 0.973 531 R CB -1.780 28.592 30.300 0.119 0.000 0.869 531 R HN 0.265 nan 8.270 nan 0.000 0.440 532 C N 0.898 120.164 119.300 -0.057 0.000 2.429 532 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 532 C C 2.681 177.618 174.990 -0.090 0.000 1.262 532 C CA 0.601 59.573 59.018 -0.076 0.000 1.733 532 C CB -0.681 26.990 27.740 -0.115 0.000 2.010 532 C HN 0.521 nan 8.230 nan 0.000 0.483 533 Q N 0.301 120.026 119.800 -0.126 0.000 2.084 533 Q HA -0.237 4.102 4.340 -0.000 0.000 0.202 533 Q C 1.806 177.768 176.000 -0.063 0.000 0.978 533 Q CA 2.034 57.772 55.803 -0.108 0.000 0.844 533 Q CB -0.282 28.377 28.738 -0.132 0.000 0.898 533 Q HN 0.654 nan 8.270 nan 0.000 0.426 534 D N 0.062 120.434 120.400 -0.047 0.000 2.123 534 D HA -0.220 4.419 4.640 -0.000 0.000 0.196 534 D C 1.917 178.204 176.300 -0.021 0.000 0.992 534 D CA 1.220 55.206 54.000 -0.024 0.000 0.833 534 D CB 0.041 40.836 40.800 -0.007 0.000 0.954 534 D HN 0.051 nan 8.370 nan 0.000 0.455 535 Q N -0.234 119.553 119.800 -0.023 0.000 2.061 535 Q HA -0.120 4.219 4.340 -0.000 0.000 0.204 535 Q C 2.147 178.133 176.000 -0.023 0.000 0.984 535 Q CA 1.681 57.473 55.803 -0.019 0.000 0.846 535 Q CB -0.311 28.415 28.738 -0.020 0.000 0.902 535 Q HN 0.392 nan 8.270 nan 0.000 0.421 536 M N -0.696 118.884 119.600 -0.032 0.000 2.159 536 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 536 M C 1.996 178.280 176.300 -0.026 0.000 1.063 536 M CA 1.138 56.419 55.300 -0.032 0.000 1.110 536 M CB -0.215 32.359 32.600 -0.042 0.000 1.374 536 M HN 0.241 nan 8.290 nan 0.000 0.411 537 L N -0.236 120.971 121.223 -0.027 0.000 2.109 537 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 537 L C 2.406 179.268 176.870 -0.015 0.000 1.086 537 L CA 1.154 55.981 54.840 -0.021 0.000 0.760 537 L CB -0.518 41.528 42.059 -0.021 0.000 0.910 537 L HN 0.251 nan 8.230 nan 0.000 0.437 538 K N 0.853 121.245 120.400 -0.013 0.000 2.057 538 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 538 K C 1.992 178.586 176.600 -0.009 0.000 1.049 538 K CA 1.691 57.973 56.287 -0.009 0.000 0.931 538 K CB -0.083 32.412 32.500 -0.008 0.000 0.714 538 K HN 0.356 nan 8.250 nan 0.000 0.440 539 K N 0.509 120.902 120.400 -0.011 0.000 2.486 539 K HA -0.074 4.246 4.320 -0.000 0.000 0.194 539 K C 1.687 178.281 176.600 -0.010 0.000 1.033 539 K CA 1.078 57.359 56.287 -0.010 0.000 1.004 539 K CB 0.317 32.810 32.500 -0.012 0.000 0.798 539 K HN -0.074 nan 8.250 nan 0.000 0.495 540 E N 1.860 122.054 120.200 -0.011 0.000 2.112 540 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 540 E C 2.010 178.605 176.600 -0.009 0.000 0.979 540 E CA 1.745 58.139 56.400 -0.011 0.000 0.814 540 E CB -0.083 29.610 29.700 -0.013 0.000 0.762 540 E HN 0.494 nan 8.360 nan 0.000 0.460 541 E N -0.269 119.926 120.200 -0.008 0.000 2.511 541 E HA 0.298 4.648 4.350 -0.000 0.000 0.196 541 E C 1.486 178.083 176.600 -0.005 0.000 1.066 541 E CA 0.932 57.328 56.400 -0.006 0.000 0.871 541 E CB -0.289 29.408 29.700 -0.005 0.000 0.863 541 E HN 0.414 nan 8.360 nan 0.000 0.520 542 A N 0.024 122.840 122.820 -0.006 0.000 2.011 542 A HA 0.567 4.887 4.320 -0.000 0.000 0.204 542 A C 2.005 179.586 177.584 -0.005 0.000 1.520 542 A CA 0.700 52.733 52.037 -0.005 0.000 0.819 542 A CB -0.579 18.417 19.000 -0.005 0.000 1.087 542 A HN 1.092 nan 8.150 nan 0.000 0.526 543 I N 0.000 120.566 120.570 -0.006 0.000 0.000 543 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 543 I CA 0.000 61.296 61.300 -0.006 0.000 0.000 543 I CB 0.000 37.996 38.000 -0.007 0.000 0.000 543 I HN 0.000 nan 8.210 nan 0.000 0.000