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_B DATA FIRST_RESID 484 DATA SEQUENCE HMIHEDFCSV CRKSGQLLMC DTCSRVYHLD CLDPPLKTIP KGMWICPRCQ DATA SEQUENCE DQMLKKEEAI 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 484 H HA 0.000 nan 4.556 nan 0.000 0.296 484 H C 0.000 175.330 175.328 0.004 0.000 0.993 484 H CA 0.000 56.057 56.048 0.016 0.000 1.023 484 H CB 0.000 29.767 29.762 0.009 0.000 1.292 485 M N 1.559 121.240 119.600 0.136 0.000 2.426 485 M HA 0.468 4.948 4.480 -0.000 0.000 0.289 485 M C -2.038 174.261 176.300 -0.002 0.000 1.168 485 M CA -0.192 55.113 55.300 0.009 0.000 0.933 485 M CB 1.827 34.393 32.600 -0.058 0.000 1.750 485 M HN 0.498 nan 8.290 nan 0.000 0.494 486 I N 4.337 124.860 120.570 -0.079 0.000 2.359 486 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 486 I C -0.810 175.246 176.117 -0.102 0.000 1.018 486 I CA -0.588 60.691 61.300 -0.034 0.000 1.173 486 I CB 0.961 38.950 38.000 -0.018 0.000 1.326 486 I HN 0.705 nan 8.210 nan 0.000 0.462 487 H N 4.407 123.491 119.070 0.024 0.000 2.511 487 H HA 0.284 4.840 4.556 -0.000 0.000 0.346 487 H C -0.090 175.239 175.328 0.003 0.000 1.128 487 H CA -0.324 55.737 56.048 0.021 0.000 1.342 487 H CB 0.989 30.767 29.762 0.026 0.000 1.470 487 H HN 0.495 nan 8.280 nan 0.000 0.546 488 E N 0.963 121.239 120.200 0.127 0.000 2.410 488 E HA -0.052 4.298 4.350 -0.000 0.000 0.255 488 E C -0.028 176.579 176.600 0.010 0.000 1.194 488 E CA -0.062 56.379 56.400 0.068 0.000 0.955 488 E CB 0.559 30.300 29.700 0.067 0.000 0.988 488 E HN 0.643 nan 8.360 nan 0.000 0.461 489 D N -0.229 120.133 120.400 -0.063 0.000 2.398 489 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 489 D C -0.806 175.171 176.300 -0.539 0.000 1.094 489 D CA 0.315 54.132 54.000 -0.306 0.000 0.839 489 D CB 0.256 40.788 40.800 -0.447 0.000 0.963 489 D HN 0.166 nan 8.370 nan 0.000 0.506 490 F N -0.103 119.810 119.950 -0.061 0.000 2.565 490 F HA 0.254 4.781 4.527 -0.000 0.000 0.313 490 F C 0.294 176.002 175.800 -0.154 0.000 1.091 490 F CA -1.374 56.576 58.000 -0.084 0.000 0.915 490 F CB 1.270 40.243 39.000 -0.046 0.000 1.208 490 F HN -0.267 nan 8.300 nan 0.000 0.453 491 C N 1.861 121.140 119.300 -0.035 0.000 2.596 491 C HA 0.065 4.525 4.460 -0.000 0.000 0.414 491 C C 1.812 176.715 174.990 -0.146 0.000 1.396 491 C CA 0.284 59.184 59.018 -0.196 0.000 1.698 491 C CB -0.314 27.281 27.740 -0.242 0.000 2.572 491 C HN 0.952 nan 8.230 nan 0.000 0.604 492 S N 2.982 118.455 115.700 -0.378 0.000 2.442 492 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 492 S C 1.616 176.154 174.600 -0.104 0.000 1.007 492 S CA 1.459 59.477 58.200 -0.304 0.000 0.965 492 S CB -0.008 62.846 63.200 -0.576 0.000 0.773 492 S HN 0.803 nan 8.310 nan 0.000 0.504 493 V N 0.704 120.603 119.914 -0.025 0.000 2.341 493 V HA -0.085 4.035 4.120 -0.000 0.000 0.240 493 V C 2.412 178.552 176.094 0.077 0.000 1.035 493 V CA 1.619 63.972 62.300 0.088 0.000 1.033 493 V CB -0.459 31.473 31.823 0.181 0.000 0.678 493 V HN 0.790 nan 8.190 nan 0.000 0.464 494 C N -1.284 118.081 119.300 0.110 0.000 2.780 494 C HA 0.366 4.825 4.460 -0.000 0.000 0.267 494 C C 1.353 176.396 174.990 0.087 0.000 1.266 494 C CA -0.681 58.401 59.018 0.107 0.000 1.709 494 C CB -0.350 27.481 27.740 0.152 0.000 1.975 494 C HN 0.584 nan 8.230 nan 0.000 0.582 495 R N 0.390 120.939 120.500 0.082 0.000 3.770 495 R HA -0.106 4.234 4.340 -0.000 0.000 0.305 495 R C -0.682 175.722 176.300 0.173 0.000 1.184 495 R CA 1.071 57.203 56.100 0.055 0.000 0.823 495 R CB -2.189 28.062 30.300 -0.082 0.000 1.285 495 R HN 0.663 nan 8.270 nan 0.000 0.499 496 K N 0.208 120.796 120.400 0.314 0.000 2.281 496 K HA 0.509 4.829 4.320 -0.000 0.000 0.242 496 K C 0.899 177.738 176.600 0.399 0.000 0.971 496 K CA -0.403 56.134 56.287 0.415 0.000 0.834 496 K CB 1.935 34.621 32.500 0.310 0.000 1.181 496 K HN 0.146 nan 8.250 nan 0.000 0.435 497 S N -0.908 114.955 115.700 0.271 0.000 2.666 497 S HA 0.859 5.329 4.470 -0.000 0.000 0.279 497 S C 0.671 175.385 174.600 0.190 0.000 1.149 497 S CA 0.233 58.446 58.200 0.022 0.000 1.020 497 S CB 1.326 64.392 63.200 -0.222 0.000 1.127 497 S HN 0.922 nan 8.310 nan 0.000 0.537 498 G N -0.042 108.800 108.800 0.070 0.000 2.217 498 G HA2 0.013 3.973 3.960 -0.000 0.000 0.173 498 G HA3 0.013 3.973 3.960 -0.000 0.000 0.173 498 G C -1.193 173.740 174.900 0.056 0.000 1.324 498 G CA -0.320 44.847 45.100 0.111 0.000 1.225 498 G HN 0.935 nan 8.290 nan 0.000 0.494 499 Q N 0.835 120.699 119.800 0.105 0.000 2.307 499 Q HA 0.596 4.936 4.340 -0.000 0.000 0.259 499 Q C -0.890 175.123 176.000 0.021 0.000 0.998 499 Q CA -0.178 55.651 55.803 0.043 0.000 0.923 499 Q CB 0.192 28.956 28.738 0.043 0.000 1.196 499 Q HN 0.443 nan 8.270 nan 0.000 0.416 500 L N 4.901 126.083 121.223 -0.069 0.000 2.349 500 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 500 L C -0.689 176.116 176.870 -0.108 0.000 0.996 500 L CA -1.034 53.731 54.840 -0.125 0.000 0.825 500 L CB 1.578 43.533 42.059 -0.172 0.000 1.243 500 L HN 0.583 nan 8.230 nan 0.000 0.412 501 L N 4.304 125.459 121.223 -0.113 0.000 2.360 501 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 501 L C -0.158 176.688 176.870 -0.040 0.000 1.121 501 L CA 0.519 55.254 54.840 -0.175 0.000 0.845 501 L CB 0.653 42.457 42.059 -0.425 0.000 1.143 501 L HN 0.538 nan 8.230 nan 0.000 0.452 502 M N 5.394 124.956 119.600 -0.065 0.000 2.188 502 M HA 0.215 4.695 4.480 -0.000 0.000 0.357 502 M C -0.099 176.360 176.300 0.267 0.000 1.204 502 M CA -0.304 54.944 55.300 -0.087 0.000 1.095 502 M CB 1.092 33.317 32.600 -0.624 0.000 1.604 502 M HN 0.708 nan 8.290 nan 0.000 0.464 503 C N 3.743 123.348 119.300 0.509 0.000 2.637 503 C HA 0.049 4.508 4.460 -0.000 0.000 0.418 503 C C 1.372 176.597 174.990 0.391 0.000 1.319 503 C CA -0.176 59.145 59.018 0.503 0.000 1.949 503 C CB -0.178 27.769 27.740 0.346 0.000 2.639 503 C HN 0.851 nan 8.230 nan 0.000 0.594 504 D N 1.904 122.453 120.400 0.249 0.000 2.363 504 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 504 D C 1.777 178.143 176.300 0.110 0.000 0.994 504 D CA 1.375 55.482 54.000 0.178 0.000 0.890 504 D CB 0.199 41.076 40.800 0.129 0.000 0.906 504 D HN 0.894 nan 8.370 nan 0.000 0.530 505 T N -2.873 111.724 114.554 0.072 0.000 3.043 505 T HA 0.234 4.584 4.350 -0.000 0.000 0.272 505 T C 0.757 175.465 174.700 0.012 0.000 0.990 505 T CA -0.487 61.626 62.100 0.021 0.000 0.897 505 T CB -0.504 68.349 68.868 -0.026 0.000 1.111 505 T HN 0.218 nan 8.240 nan 0.000 0.529 506 C N -0.821 118.502 119.300 0.039 0.000 3.314 506 C HA 0.774 5.234 4.460 -0.000 0.000 0.344 506 C C 1.283 176.235 174.990 -0.062 0.000 1.461 506 C CA -0.337 58.678 59.018 -0.004 0.000 1.249 506 C CB 1.169 28.921 27.740 0.019 0.000 1.632 506 C HN 0.041 nan 8.230 nan 0.000 0.452 507 S N -0.103 115.530 115.700 -0.111 0.000 2.561 507 S HA 0.096 4.566 4.470 -0.000 0.000 0.225 507 S C 0.817 175.456 174.600 0.065 0.000 0.977 507 S CA 0.209 58.288 58.200 -0.202 0.000 0.926 507 S CB -0.417 62.705 63.200 -0.131 0.000 0.769 507 S HN 0.642 nan 8.310 nan 0.000 0.533 508 R N 1.379 121.969 120.500 0.149 0.000 2.641 508 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 508 R C -0.116 176.351 176.300 0.278 0.000 1.074 508 R CA -0.118 56.075 56.100 0.155 0.000 1.133 508 R CB 0.576 30.966 30.300 0.149 0.000 1.029 508 R HN 0.166 nan 8.270 nan 0.000 0.488 509 V N -0.376 119.555 119.914 0.028 0.000 2.962 509 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 509 V C -1.533 174.436 176.094 -0.207 0.000 1.099 509 V CA -0.970 61.374 62.300 0.074 0.000 0.971 509 V CB 1.897 33.721 31.823 0.001 0.000 1.028 509 V HN 0.656 nan 8.190 nan 0.000 0.430 510 Y N 0.151 120.452 120.300 0.000 0.000 2.504 510 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 510 Y C 0.048 175.872 175.900 -0.127 0.000 1.023 510 Y CA -0.732 57.350 58.100 -0.030 0.000 1.020 510 Y CB 1.592 40.118 38.460 0.110 0.000 1.282 510 Y HN 0.844 nan 8.280 nan 0.000 0.454 511 H N 2.169 121.323 119.070 0.140 0.000 2.707 511 H HA 0.156 4.711 4.556 -0.000 0.000 0.359 511 H C 0.925 176.274 175.328 0.034 0.000 1.113 511 H CA 0.062 56.143 56.048 0.055 0.000 1.422 511 H CB 0.998 30.789 29.762 0.049 0.000 1.443 511 H HN 0.699 nan 8.280 nan 0.000 0.591 512 L N 1.133 122.411 121.223 0.092 0.000 2.079 512 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 512 L C 1.379 178.269 176.870 0.033 0.000 1.081 512 L CA 1.210 56.042 54.840 -0.014 0.000 0.752 512 L CB -0.139 41.886 42.059 -0.057 0.000 0.896 512 L HN 0.740 nan 8.230 nan 0.000 0.433 513 D N -1.079 119.359 120.400 0.065 0.000 2.363 513 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 513 D C 1.709 178.056 176.300 0.079 0.000 0.994 513 D CA 0.708 54.735 54.000 0.045 0.000 0.890 513 D CB 0.154 40.957 40.800 0.006 0.000 0.906 513 D HN 0.399 nan 8.370 nan 0.000 0.530 514 C N 0.573 119.962 119.300 0.149 0.000 2.697 514 C HA 0.250 4.710 4.460 -0.000 0.000 0.267 514 C C 1.228 176.327 174.990 0.181 0.000 1.278 514 C CA -0.499 58.628 59.018 0.182 0.000 1.708 514 C CB -0.817 27.090 27.740 0.278 0.000 1.860 514 C HN 0.167 nan 8.230 nan 0.000 0.589 515 L N 0.991 122.294 121.223 0.132 0.000 2.431 515 L HA 0.400 4.740 4.340 -0.000 0.000 0.260 515 L C -0.514 176.401 176.870 0.075 0.000 1.098 515 L CA 0.014 54.916 54.840 0.102 0.000 0.800 515 L CB 0.499 42.597 42.059 0.066 0.000 1.210 515 L HN 0.110 nan 8.230 nan 0.000 0.465 516 D N 1.313 121.754 120.400 0.068 0.000 2.462 516 D HA 0.356 4.996 4.640 -0.000 0.000 0.245 516 D C -2.050 174.279 176.300 0.048 0.000 1.122 516 D CA -0.800 53.231 54.000 0.052 0.000 0.864 516 D CB 1.156 41.985 40.800 0.047 0.000 1.098 516 D HN 0.347 nan 8.370 nan 0.000 0.541 517 P HA 0.404 nan 4.420 nan 0.000 0.279 517 P C -2.849 174.468 177.300 0.030 0.000 1.276 517 P CA -1.559 61.560 63.100 0.031 0.000 0.801 517 P CB 0.100 31.814 31.700 0.023 0.000 1.127 518 P HA 0.122 nan 4.420 nan 0.000 0.267 518 P C -0.232 177.067 177.300 -0.000 0.000 1.205 518 P CA 0.415 63.525 63.100 0.017 0.000 0.765 518 P CB 0.245 31.954 31.700 0.015 0.000 0.828 519 L N 4.465 125.676 121.223 -0.020 0.000 2.349 519 L HA 0.176 4.515 4.340 -0.000 0.000 0.275 519 L C 1.462 178.307 176.870 -0.042 0.000 1.115 519 L CA -0.159 54.654 54.840 -0.044 0.000 0.820 519 L CB 0.730 42.727 42.059 -0.104 0.000 1.135 519 L HN 0.300 nan 8.230 nan 0.000 0.445 520 K N 0.903 121.282 120.400 -0.035 0.000 2.358 520 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 520 K C 0.201 176.778 176.600 -0.038 0.000 1.025 520 K CA 0.139 56.408 56.287 -0.030 0.000 1.104 520 K CB 0.727 33.215 32.500 -0.019 0.000 0.855 520 K HN 0.576 nan 8.250 nan 0.000 0.531 521 T N -0.093 114.429 114.554 -0.054 0.000 2.868 521 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 521 T C -1.260 173.383 174.700 -0.096 0.000 1.224 521 T CA -0.649 61.415 62.100 -0.059 0.000 1.012 521 T CB 1.243 70.086 68.868 -0.042 0.000 1.221 521 T HN -0.070 nan 8.240 nan 0.000 0.499 522 I N 4.204 124.718 120.570 -0.094 0.000 2.337 522 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 522 I C -1.883 174.171 176.117 -0.104 0.000 1.046 522 I CA -1.980 59.242 61.300 -0.131 0.000 1.324 522 I CB 1.257 39.196 38.000 -0.103 0.000 1.409 522 I HN 0.510 nan 8.210 nan 0.000 0.494 523 P HA -0.062 nan 4.420 nan 0.000 0.264 523 P C 0.478 177.772 177.300 -0.011 0.000 1.179 523 P CA 0.126 63.199 63.100 -0.045 0.000 0.763 523 P CB 0.757 32.453 31.700 -0.008 0.000 0.806 524 K N 1.785 122.191 120.400 0.009 0.000 2.031 524 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 524 K C 1.278 177.895 176.600 0.027 0.000 1.049 524 K CA 1.371 57.665 56.287 0.011 0.000 0.939 524 K CB -0.359 32.147 32.500 0.010 0.000 0.717 524 K HN 0.645 nan 8.250 nan 0.000 0.438 525 G N 0.370 109.197 108.800 0.045 0.000 2.773 525 G HA2 0.182 4.142 3.960 -0.000 0.000 0.186 525 G HA3 0.182 4.142 3.960 -0.000 0.000 0.186 525 G C -0.656 174.297 174.900 0.088 0.000 1.411 525 G CA -0.696 44.436 45.100 0.054 0.000 1.054 525 G HN 0.239 nan 8.290 nan 0.000 0.579 526 M N -0.030 119.620 119.600 0.083 0.000 2.248 526 M HA 0.297 4.777 4.480 -0.000 0.000 0.345 526 M C -1.304 175.100 176.300 0.175 0.000 1.243 526 M CA -0.014 55.349 55.300 0.105 0.000 1.090 526 M CB 0.549 33.181 32.600 0.054 0.000 1.683 526 M HN 0.479 nan 8.290 nan 0.000 0.450 527 W N 7.412 128.710 121.300 -0.004 0.000 2.781 527 W HA 0.586 5.246 4.660 -0.000 0.000 0.333 527 W C -2.079 174.436 176.519 -0.007 0.000 1.047 527 W CA -0.680 56.657 57.345 -0.013 0.000 1.236 527 W CB 0.939 30.387 29.460 -0.020 0.000 1.394 527 W HN 0.470 nan 8.180 nan 0.000 0.466 528 I N 8.058 128.185 120.570 -0.738 0.000 2.362 528 I HA 0.193 4.362 4.170 -0.000 0.000 0.289 528 I C 0.854 176.237 176.117 -1.224 0.000 0.994 528 I CA -0.909 59.971 61.300 -0.701 0.000 1.158 528 I CB 0.660 38.443 38.000 -0.362 0.000 1.315 528 I HN 0.562 nan 8.210 nan 0.000 0.451 529 C N 5.693 124.296 119.300 -1.162 0.000 2.705 529 C HA 0.241 4.701 4.460 -0.000 0.000 0.382 529 C C -1.087 173.576 174.990 -0.543 0.000 1.322 529 C CA -0.755 57.591 59.018 -1.121 0.000 2.290 529 C CB 0.505 27.945 27.740 -0.499 0.000 2.650 529 C HN 0.619 nan 8.230 nan 0.000 0.695 530 P HA -0.104 nan 4.420 nan 0.000 0.216 530 P C 1.626 178.878 177.300 -0.081 0.000 1.150 530 P CA 1.661 64.656 63.100 -0.175 0.000 0.837 530 P CB -0.085 31.559 31.700 -0.094 0.000 0.786 531 R N -1.148 119.345 120.500 -0.011 0.000 2.092 531 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 531 R C 2.345 178.630 176.300 -0.025 0.000 1.119 531 R CA 0.975 57.089 56.100 0.023 0.000 0.970 531 R CB -1.891 28.465 30.300 0.093 0.000 0.864 531 R HN 0.273 nan 8.270 nan 0.000 0.440 532 C N 1.094 120.353 119.300 -0.068 0.000 2.440 532 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 532 C C 2.657 177.589 174.990 -0.096 0.000 1.295 532 C CA 0.365 59.333 59.018 -0.083 0.000 1.738 532 C CB -0.455 27.214 27.740 -0.118 0.000 1.987 532 C HN 0.455 nan 8.230 nan 0.000 0.492 533 Q N 0.692 120.413 119.800 -0.130 0.000 2.084 533 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 533 Q C 1.765 177.725 176.000 -0.067 0.000 0.978 533 Q CA 1.820 57.556 55.803 -0.112 0.000 0.844 533 Q CB -0.678 27.980 28.738 -0.133 0.000 0.898 533 Q HN 0.664 nan 8.270 nan 0.000 0.426 534 D N 0.387 120.755 120.400 -0.053 0.000 2.117 534 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 534 D C 1.936 178.221 176.300 -0.025 0.000 0.982 534 D CA 1.322 55.304 54.000 -0.030 0.000 0.828 534 D CB 0.064 40.855 40.800 -0.015 0.000 0.967 534 D HN 0.091 nan 8.370 nan 0.000 0.464 535 Q N -0.241 119.543 119.800 -0.027 0.000 2.061 535 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 535 Q C 2.236 178.222 176.000 -0.025 0.000 0.984 535 Q CA 1.637 57.427 55.803 -0.022 0.000 0.846 535 Q CB -0.307 28.418 28.738 -0.021 0.000 0.902 535 Q HN 0.360 nan 8.270 nan 0.000 0.421 536 M N -0.733 118.846 119.600 -0.034 0.000 2.080 536 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 536 M C 2.011 178.295 176.300 -0.026 0.000 1.068 536 M CA 1.280 56.561 55.300 -0.033 0.000 1.109 536 M CB -0.424 32.150 32.600 -0.043 0.000 1.342 536 M HN 0.362 nan 8.290 nan 0.000 0.405 537 L N 0.756 121.963 121.223 -0.027 0.000 2.046 537 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 537 L C 2.167 179.028 176.870 -0.016 0.000 1.077 537 L CA 1.962 56.789 54.840 -0.021 0.000 0.747 537 L CB -0.560 41.486 42.059 -0.021 0.000 0.896 537 L HN 0.152 nan 8.230 nan 0.000 0.432 538 K N -0.542 119.850 120.400 -0.015 0.000 2.097 538 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 538 K C 2.068 178.662 176.600 -0.010 0.000 1.049 538 K CA 1.570 57.851 56.287 -0.011 0.000 0.933 538 K CB -0.158 32.336 32.500 -0.009 0.000 0.717 538 K HN 0.367 nan 8.250 nan 0.000 0.442 539 K N 0.679 121.071 120.400 -0.012 0.000 2.097 539 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 539 K C 1.997 178.591 176.600 -0.010 0.000 1.049 539 K CA 1.024 57.304 56.287 -0.011 0.000 0.933 539 K CB 0.059 32.551 32.500 -0.013 0.000 0.717 539 K HN 0.129 nan 8.250 nan 0.000 0.442 540 E N 0.747 120.940 120.200 -0.012 0.000 2.047 540 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 540 E C 2.324 178.919 176.600 -0.009 0.000 0.987 540 E CA 1.591 57.984 56.400 -0.011 0.000 0.799 540 E CB -0.192 29.501 29.700 -0.012 0.000 0.752 540 E HN 0.511 nan 8.360 nan 0.000 0.449 541 E N 0.628 120.823 120.200 -0.008 0.000 2.401 541 E HA 0.031 4.381 4.350 -0.000 0.000 0.199 541 E C 1.702 178.299 176.600 -0.006 0.000 1.023 541 E CA 1.262 57.657 56.400 -0.007 0.000 0.859 541 E CB -0.405 29.291 29.700 -0.007 0.000 0.780 541 E HN 0.263 nan 8.360 nan 0.000 0.523 542 A N -0.896 121.920 122.820 -0.006 0.000 2.259 542 A HA 0.590 4.910 4.320 -0.000 0.000 0.213 542 A C 1.575 179.156 177.584 -0.005 0.000 1.209 542 A CA 0.614 52.648 52.037 -0.005 0.000 0.910 542 A CB -0.131 18.866 19.000 -0.005 0.000 0.946 542 A HN 0.923 nan 8.150 nan 0.000 0.497 543 I N 0.000 120.567 120.570 -0.006 0.000 2.984 543 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 543 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 543 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 543 I HN 0.000 nan 8.210 nan 0.000 0.494