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 1kig_1_I DATA FIRST_RESID 501 DATA SEQUENCE YNRLcIKPRD WIDEcDSNEG GERAYFRNGK GGcDSFWIcP EDHTGADYYS DATA SEQUENCE SYRDcFNAcI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 501 Y C 0.000 175.913 175.900 0.022 0.000 1.272 501 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 501 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 502 N N 2.705 121.493 118.700 0.147 0.000 2.549 502 N HA 0.105 4.845 4.740 -0.000 0.000 0.267 502 N C 0.686 176.232 175.510 0.060 0.000 1.182 502 N CA 0.319 53.424 53.050 0.092 0.000 1.019 502 N CB -0.007 38.595 38.487 0.191 0.000 1.380 502 N HN 0.355 nan 8.380 nan 0.000 0.505 503 R N 2.050 122.532 120.500 -0.031 0.000 2.397 503 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 503 R C 1.073 177.450 176.300 0.129 0.000 1.102 503 R CA 0.622 56.730 56.100 0.014 0.000 1.040 503 R CB 0.096 30.362 30.300 -0.057 0.000 0.844 503 R HN 0.592 nan 8.270 nan 0.000 0.478 504 L N -1.134 120.170 121.223 0.136 0.000 2.418 504 L HA -0.079 4.261 4.340 -0.000 0.000 0.218 504 L C 1.714 178.839 176.870 0.424 0.000 1.125 504 L CA 0.325 55.306 54.840 0.235 0.000 0.835 504 L CB 0.006 42.019 42.059 -0.076 0.000 0.953 504 L HN 0.259 nan 8.230 nan 0.000 0.454 505 c N 0.513 119.325 118.600 0.353 0.000 2.539 505 c HA 0.185 4.755 4.570 -0.000 0.000 0.271 505 c C 1.113 175.392 174.090 0.316 0.000 1.412 505 c CA -0.316 56.209 56.329 0.328 0.000 1.729 505 c CB -1.798 40.831 42.510 0.199 0.000 1.739 505 c HN 0.396 nan 8.230 nan 0.000 0.570 506 I N -3.544 117.234 120.570 0.347 0.000 3.004 506 I HA 0.616 4.786 4.170 -0.000 0.000 0.305 506 I C -0.907 175.218 176.117 0.012 0.000 1.312 506 I CA -0.894 60.510 61.300 0.173 0.000 0.992 506 I CB 1.970 39.996 38.000 0.042 0.000 1.282 506 I HN -0.321 nan 8.210 nan 0.000 0.449 507 K N 3.112 123.319 120.400 -0.322 0.000 3.072 507 K HA 0.384 4.704 4.320 -0.000 0.000 0.216 507 K C -2.773 173.444 176.600 -0.639 0.000 1.253 507 K CA -0.795 55.122 56.287 -0.616 0.000 0.891 507 K CB 1.060 32.802 32.500 -1.264 0.000 1.224 507 K HN 0.437 nan 8.250 nan 0.000 0.570 508 P HA 0.240 nan 4.420 nan 0.000 0.241 508 P C -0.643 176.540 177.300 -0.194 0.000 1.780 508 P CA -0.313 62.646 63.100 -0.235 0.000 1.111 508 P CB 0.548 32.161 31.700 -0.145 0.000 1.852 509 R N 0.117 120.493 120.500 -0.207 0.000 2.303 509 R HA 0.203 4.543 4.340 -0.000 0.000 0.058 509 R C -0.971 175.266 176.300 -0.104 0.000 0.827 509 R CA -0.412 55.604 56.100 -0.140 0.000 2.966 509 R CB -0.150 30.064 30.300 -0.144 0.000 1.253 509 R HN -0.019 nan 8.270 nan 0.000 0.527 510 D N -0.415 119.895 120.400 -0.149 0.000 8.508 510 D HA -0.077 4.563 4.640 -0.000 0.000 0.254 510 D C -0.700 175.644 176.300 0.074 0.000 2.363 510 D CA 0.750 54.696 54.000 -0.090 0.000 2.273 510 D CB -0.389 40.405 40.800 -0.011 0.000 0.857 510 D HN 0.140 nan 8.370 nan 0.000 0.553 511 W N 3.172 124.349 121.300 -0.205 0.000 2.501 511 W HA 0.351 5.011 4.660 -0.000 0.000 0.309 511 W C 2.026 178.613 176.519 0.114 0.000 1.165 511 W CA 0.633 57.978 57.345 -0.001 0.000 1.381 511 W CB -0.093 29.409 29.460 0.070 0.000 1.142 511 W HN 0.594 nan 8.180 nan 0.000 0.509 512 I N -1.028 119.758 120.570 0.360 0.000 2.393 512 I HA -0.147 4.023 4.170 -0.000 0.000 0.326 512 I C -1.613 174.543 176.117 0.065 0.000 0.929 512 I CA -0.022 61.380 61.300 0.171 0.000 0.650 512 I CB -0.773 37.294 38.000 0.111 0.000 3.608 512 I HN -0.323 nan 8.210 nan 0.000 0.914 513 D N 2.440 122.842 120.400 0.004 0.000 2.639 513 D HA 0.293 4.933 4.640 -0.000 0.000 0.233 513 D C -0.193 175.912 176.300 -0.326 0.000 1.161 513 D CA 0.031 53.845 54.000 -0.311 0.000 1.003 513 D CB 0.559 40.904 40.800 -0.758 0.000 1.034 513 D HN 0.150 nan 8.370 nan 0.000 0.514 514 E N 0.609 120.706 120.200 -0.173 0.000 1.964 514 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 514 E C -0.797 175.708 176.600 -0.159 0.000 1.120 514 E CA -0.259 56.044 56.400 -0.161 0.000 1.061 514 E CB 0.243 29.878 29.700 -0.107 0.000 1.190 514 E HN 0.229 nan 8.360 nan 0.000 0.459 515 c N 3.070 121.565 118.600 -0.174 0.000 2.335 515 c HA 0.306 4.876 4.570 -0.000 0.000 0.318 515 c C 0.162 174.214 174.090 -0.064 0.000 1.150 515 c CA -1.290 54.965 56.329 -0.123 0.000 1.466 515 c CB 0.019 42.447 42.510 -0.138 0.000 2.024 515 c HN 0.596 nan 8.230 nan 0.000 0.429 516 D N 1.553 121.867 120.400 -0.144 0.000 2.360 516 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 516 D C 1.272 177.594 176.300 0.037 0.000 1.184 516 D CA 0.247 54.108 54.000 -0.232 0.000 0.930 516 D CB 0.972 41.611 40.800 -0.268 0.000 1.161 516 D HN 0.637 nan 8.370 nan 0.000 0.447 517 S N 0.611 116.411 115.700 0.166 0.000 2.493 517 S HA -0.216 4.254 4.470 -0.000 0.000 0.243 517 S C 1.396 176.059 174.600 0.106 0.000 0.991 517 S CA 0.611 58.967 58.200 0.260 0.000 0.957 517 S CB -0.155 63.238 63.200 0.321 0.000 0.756 517 S HN 0.522 nan 8.310 nan 0.000 0.521 518 N N 1.987 120.705 118.700 0.030 0.000 2.244 518 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 518 N C 1.550 177.062 175.510 0.003 0.000 1.016 518 N CA 1.717 54.767 53.050 0.001 0.000 0.866 518 N CB -0.278 38.184 38.487 -0.041 0.000 0.980 518 N HN 0.566 nan 8.380 nan 0.000 0.430 519 E N -0.880 119.320 120.200 -0.000 0.000 2.340 519 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 519 E C 0.471 177.081 176.600 0.018 0.000 0.996 519 E CA 0.752 57.148 56.400 -0.008 0.000 0.869 519 E CB -0.074 29.602 29.700 -0.041 0.000 0.835 519 E HN 0.465 nan 8.360 nan 0.000 0.493 520 G N -0.286 108.554 108.800 0.066 0.000 2.145 520 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.176 520 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.176 520 G C 0.292 175.278 174.900 0.144 0.000 1.013 520 G CA -0.223 44.947 45.100 0.117 0.000 0.689 520 G HN 0.490 nan 8.290 nan 0.000 0.506 521 G N -0.455 108.429 108.800 0.140 0.000 2.395 521 G HA2 0.570 4.530 3.960 -0.000 0.000 0.283 521 G HA3 0.570 4.530 3.960 -0.000 0.000 0.283 521 G C -0.282 174.742 174.900 0.206 0.000 1.178 521 G CA -0.232 44.936 45.100 0.113 0.000 0.837 521 G HN 0.254 nan 8.290 nan 0.000 0.518 522 E N -0.102 120.191 120.200 0.155 0.000 2.231 522 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 522 E C 0.456 176.785 176.600 -0.452 0.000 0.999 522 E CA -0.615 55.751 56.400 -0.057 0.000 0.827 522 E CB 1.007 30.748 29.700 0.068 0.000 1.101 522 E HN 0.504 nan 8.360 nan 0.000 0.393 523 R N 2.029 122.024 120.500 -0.842 0.000 2.340 523 R HA 0.645 4.985 4.340 -0.000 0.000 0.300 523 R C -1.173 174.896 176.300 -0.384 0.000 1.069 523 R CA -0.171 55.331 56.100 -0.997 0.000 0.984 523 R CB 0.619 30.205 30.300 -1.190 0.000 1.003 523 R HN 0.452 nan 8.270 nan 0.000 0.459 524 A N 4.045 126.693 122.820 -0.288 0.000 2.572 524 A HA 0.508 4.828 4.320 -0.000 0.000 0.295 524 A C -1.990 175.442 177.584 -0.254 0.000 1.072 524 A CA -0.703 51.193 52.037 -0.235 0.000 0.691 524 A CB 1.315 19.927 19.000 -0.648 0.000 1.291 524 A HN 0.704 nan 8.150 nan 0.000 0.404 525 Y N 0.664 120.854 120.300 -0.182 0.000 2.388 525 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 525 Y C -0.679 175.181 175.900 -0.067 0.000 0.963 525 Y CA -0.646 57.471 58.100 0.028 0.000 1.240 525 Y CB 0.862 39.361 38.460 0.066 0.000 1.118 525 Y HN 0.521 nan 8.280 nan 0.000 0.484 526 F N 1.551 121.627 119.950 0.210 0.000 2.403 526 F HA 0.520 5.047 4.527 -0.000 0.000 0.326 526 F C 0.765 176.649 175.800 0.138 0.000 1.081 526 F CA -1.191 56.907 58.000 0.163 0.000 1.041 526 F CB 0.854 39.894 39.000 0.066 0.000 1.234 526 F HN 0.256 nan 8.300 nan 0.000 0.503 527 R N 1.811 122.484 120.500 0.289 0.000 2.543 527 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 527 R C -0.719 175.682 176.300 0.169 0.000 1.074 527 R CA -0.395 55.812 56.100 0.179 0.000 1.076 527 R CB 0.251 30.612 30.300 0.102 0.000 0.993 527 R HN 0.915 nan 8.270 nan 0.000 0.459 528 N N 1.505 120.306 118.700 0.168 0.000 2.432 528 N HA 0.189 4.929 4.740 -0.000 0.000 0.292 528 N C 0.110 175.686 175.510 0.109 0.000 1.193 528 N CA -0.510 52.618 53.050 0.131 0.000 0.878 528 N CB 1.169 39.745 38.487 0.149 0.000 1.252 528 N HN 0.567 nan 8.380 nan 0.000 0.520 529 G N 0.561 109.408 108.800 0.078 0.000 2.676 529 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.245 529 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.245 529 G C -0.627 174.313 174.900 0.066 0.000 0.715 529 G CA 0.704 45.840 45.100 0.059 0.000 1.912 529 G HN 0.855 nan 8.290 nan 0.000 0.565 530 K N -2.585 117.859 120.400 0.073 0.000 7.329 530 K HA 0.006 4.326 4.320 -0.000 0.000 0.591 530 K C 1.209 177.876 176.600 0.112 0.000 2.583 530 K CA 0.748 57.080 56.287 0.076 0.000 2.016 530 K CB -1.213 31.319 32.500 0.053 0.000 2.225 530 K HN 1.579 nan 8.250 nan 0.000 0.215 531 G N 0.132 109.016 108.800 0.140 0.000 4.244 531 G HA2 0.024 3.984 3.960 -0.000 0.000 0.222 531 G HA3 0.024 3.984 3.960 -0.000 0.000 0.222 531 G C 0.418 175.539 174.900 0.369 0.000 1.665 531 G CA 0.102 45.329 45.100 0.212 0.000 1.315 531 G HN 1.468 nan 8.290 nan 0.000 0.637 532 G N -1.178 107.839 108.800 0.363 0.000 2.911 532 G HA2 0.561 4.521 3.960 -0.000 0.000 0.299 532 G HA3 0.561 4.521 3.960 -0.000 0.000 0.299 532 G C -0.347 174.799 174.900 0.412 0.000 1.283 532 G CA 0.432 45.866 45.100 0.557 0.000 0.805 532 G HN 1.177 nan 8.290 nan 0.000 0.548 533 c N 0.090 118.992 118.600 0.503 0.000 2.345 533 c HA 0.662 5.232 4.570 -0.000 0.000 0.369 533 c C 0.967 175.356 174.090 0.497 0.000 1.273 533 c CA 0.165 56.723 56.329 0.382 0.000 2.310 533 c CB 1.300 43.906 42.510 0.160 0.000 2.219 533 c HN 0.929 nan 8.230 nan 0.000 0.587 534 D N 0.082 120.723 120.400 0.401 0.000 3.016 534 D HA 0.448 5.088 4.640 -0.000 0.000 0.237 534 D C -0.352 176.022 176.300 0.124 0.000 1.275 534 D CA 0.168 54.336 54.000 0.280 0.000 1.231 534 D CB 0.087 41.022 40.800 0.224 0.000 0.924 534 D HN 0.606 nan 8.370 nan 0.000 0.200 535 S N -2.024 113.641 115.700 -0.059 0.000 2.931 535 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 535 S C -2.312 172.355 174.600 0.112 0.000 0.709 535 S CA -0.836 57.115 58.200 -0.415 0.000 0.744 535 S CB -0.713 62.284 63.200 -0.338 0.000 0.942 535 S HN 0.509 nan 8.310 nan 0.000 0.570 536 F N 4.058 123.970 119.950 -0.063 0.000 2.631 536 F HA 0.817 5.344 4.527 -0.000 0.000 0.308 536 F C -2.135 173.675 175.800 0.017 0.000 1.097 536 F CA -0.793 57.253 58.000 0.077 0.000 0.952 536 F CB 1.294 40.377 39.000 0.138 0.000 1.307 536 F HN 0.626 nan 8.300 nan 0.000 0.450 537 W N 7.264 128.118 121.300 -0.743 0.000 2.374 537 W HA 0.522 5.182 4.660 -0.000 0.000 0.302 537 W C -0.765 175.272 176.519 -0.803 0.000 0.942 537 W CA -0.749 56.269 57.345 -0.545 0.000 1.666 537 W CB 0.724 29.981 29.460 -0.339 0.000 1.593 537 W HN 0.268 nan 8.180 nan 0.000 0.412 538 I N 2.558 122.751 120.570 -0.629 0.000 2.907 538 I HA -0.137 4.033 4.170 -0.000 0.000 0.285 538 I C 0.928 176.659 176.117 -0.642 0.000 1.189 538 I CA 0.080 60.982 61.300 -0.664 0.000 1.376 538 I CB -0.480 37.356 38.000 -0.273 0.000 1.420 538 I HN 0.138 nan 8.210 nan 0.000 0.544 539 c N 8.309 126.518 118.600 -0.650 0.000 2.665 539 c HA 0.021 4.591 4.570 -0.000 0.000 0.416 539 c C -0.118 173.515 174.090 -0.762 0.000 1.305 539 c CA -0.481 55.530 56.329 -0.530 0.000 1.903 539 c CB 0.199 42.517 42.510 -0.320 0.000 2.704 539 c HN 0.646 nan 8.230 nan 0.000 0.629 540 P HA -0.121 nan 4.420 nan 0.000 0.215 540 P C 1.153 178.390 177.300 -0.104 0.000 1.157 540 P CA 1.503 64.392 63.100 -0.352 0.000 0.874 540 P CB 0.086 31.759 31.700 -0.045 0.000 0.790 541 E N -0.420 119.734 120.200 -0.077 0.000 2.118 541 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 541 E C 1.466 178.107 176.600 0.067 0.000 0.992 541 E CA 1.557 57.964 56.400 0.012 0.000 0.804 541 E CB -1.113 28.592 29.700 0.008 0.000 0.741 541 E HN 0.391 nan 8.360 nan 0.000 0.458 542 D N -0.870 119.542 120.400 0.021 0.000 2.240 542 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 542 D C -0.177 176.289 176.300 0.275 0.000 0.963 542 D CA 0.262 54.366 54.000 0.174 0.000 0.863 542 D CB -0.295 40.538 40.800 0.056 0.000 0.973 542 D HN 0.344 nan 8.370 nan 0.000 0.501 543 H N 0.616 119.736 119.070 0.083 0.000 3.254 543 H HA -0.045 4.511 4.556 -0.000 0.000 0.253 543 H C 1.519 176.990 175.328 0.239 0.000 0.853 543 H CA 0.510 56.652 56.048 0.158 0.000 1.404 543 H CB 0.463 30.280 29.762 0.092 0.000 1.483 543 H HN 0.128 nan 8.280 nan 0.000 0.522 544 T N 0.221 115.062 114.554 0.478 0.000 2.985 544 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 544 T C 1.821 176.631 174.700 0.184 0.000 1.076 544 T CA 0.375 62.667 62.100 0.321 0.000 1.135 544 T CB 0.235 69.324 68.868 0.367 0.000 0.890 544 T HN 0.856 nan 8.240 nan 0.000 0.480 545 G N 1.119 110.027 108.800 0.180 0.000 2.131 545 G HA2 0.070 4.030 3.960 -0.000 0.000 0.223 545 G HA3 0.070 4.030 3.960 -0.000 0.000 0.223 545 G C 0.151 175.005 174.900 -0.076 0.000 0.990 545 G CA -0.117 44.999 45.100 0.028 0.000 0.671 545 G HN 1.132 nan 8.290 nan 0.000 0.521 546 A N 0.803 123.515 122.820 -0.180 0.000 2.340 546 A HA 0.553 4.873 4.320 -0.000 0.000 0.268 546 A C 0.857 178.096 177.584 -0.577 0.000 1.100 546 A CA 0.265 52.022 52.037 -0.468 0.000 0.803 546 A CB 0.346 18.898 19.000 -0.747 0.000 1.043 546 A HN 0.710 nan 8.150 nan 0.000 0.488 547 D N 2.215 122.364 120.400 -0.418 0.000 2.669 547 D HA 0.013 4.653 4.640 -0.000 0.000 0.229 547 D C -0.694 175.363 176.300 -0.405 0.000 1.092 547 D CA 0.217 54.028 54.000 -0.315 0.000 1.175 547 D CB -0.757 39.907 40.800 -0.226 0.000 1.133 547 D HN 0.368 nan 8.370 nan 0.000 0.471 548 Y N 0.194 120.378 120.300 -0.194 0.000 2.457 548 Y HA 0.051 4.601 4.550 -0.000 0.000 0.341 548 Y C 0.711 176.438 175.900 -0.288 0.000 1.240 548 Y CA -0.424 57.506 58.100 -0.283 0.000 1.437 548 Y CB 0.193 38.505 38.460 -0.246 0.000 1.328 548 Y HN 0.152 nan 8.280 nan 0.000 0.588 549 Y N 1.115 121.444 120.300 0.049 0.000 2.730 549 Y HA -0.036 4.514 4.550 -0.000 0.000 0.354 549 Y C 1.609 177.535 175.900 0.044 0.000 1.139 549 Y CA 0.126 58.227 58.100 0.002 0.000 1.516 549 Y CB -0.235 38.213 38.460 -0.020 0.000 1.204 549 Y HN 0.647 nan 8.280 nan 0.000 0.520 550 S N 0.525 116.317 115.700 0.152 0.000 2.423 550 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 550 S C 0.698 175.321 174.600 0.039 0.000 1.028 550 S CA 1.308 59.568 58.200 0.100 0.000 1.000 550 S CB -0.359 62.863 63.200 0.038 0.000 0.797 550 S HN 0.624 nan 8.310 nan 0.000 0.487 551 S N -1.150 114.437 115.700 -0.188 0.000 2.794 551 S HA 0.609 5.079 4.470 -0.000 0.000 0.299 551 S C 0.052 174.052 174.600 -1.001 0.000 1.179 551 S CA -0.837 56.971 58.200 -0.652 0.000 0.838 551 S CB 0.747 63.802 63.200 -0.242 0.000 1.206 551 S HN 0.064 nan 8.310 nan 0.000 0.523 552 Y N 1.461 121.236 120.300 -0.874 0.000 2.163 552 Y HA 0.302 4.852 4.550 0.000 0.000 0.288 552 Y C 1.307 177.087 175.900 -0.199 0.000 1.112 552 Y CA 1.097 58.925 58.100 -0.453 0.000 1.104 552 Y CB -0.036 38.279 38.460 -0.242 0.000 1.016 552 Y HN 0.668 nan 8.280 nan 0.000 0.497 553 R N 2.344 122.781 120.500 -0.106 0.000 2.449 553 R HA -0.003 4.337 4.340 -0.000 0.000 0.296 553 R C -1.176 175.047 176.300 -0.129 0.000 1.047 553 R CA 0.732 56.787 56.100 -0.076 0.000 1.018 553 R CB -0.435 29.866 30.300 0.002 0.000 0.962 553 R HN 0.559 nan 8.270 nan 0.000 0.428 554 D N 2.670 122.986 120.400 -0.139 0.000 3.585 554 D HA -0.171 4.469 4.640 -0.000 0.000 0.251 554 D C 0.181 176.308 176.300 -0.288 0.000 1.065 554 D CA 1.104 55.028 54.000 -0.127 0.000 1.048 554 D CB -1.357 39.453 40.800 0.016 0.000 0.952 554 D HN 0.802 nan 8.370 nan 0.000 0.421 555 c N 0.111 118.338 118.600 -0.622 0.000 5.845 555 c HA -0.056 4.514 4.570 -0.000 0.000 0.249 555 c C 1.794 175.507 174.090 -0.629 0.000 0.531 555 c CA 0.498 56.242 56.329 -0.975 0.000 2.330 555 c CB -1.177 41.039 42.510 -0.490 0.000 1.567 555 c HN 0.409 nan 8.230 nan 0.000 0.310 556 F N 3.820 123.378 119.950 -0.654 0.000 2.060 556 F HA 0.082 4.609 4.527 0.000 0.000 0.295 556 F C 1.654 177.272 175.800 -0.304 0.000 1.120 556 F CA 2.919 60.619 58.000 -0.499 0.000 1.205 556 F CB -0.433 38.186 39.000 -0.635 0.000 0.986 556 F HN 0.467 nan 8.300 nan 0.000 0.470 557 N N 0.605 119.198 118.700 -0.179 0.000 2.443 557 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 557 N C 1.531 176.907 175.510 -0.224 0.000 1.037 557 N CA 1.157 54.105 53.050 -0.170 0.000 0.896 557 N CB -0.531 37.932 38.487 -0.040 0.000 0.959 557 N HN 0.420 nan 8.380 nan 0.000 0.442 558 A N -0.790 121.845 122.820 -0.309 0.000 1.997 558 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 558 A C 1.649 179.087 177.584 -0.244 0.000 1.178 558 A CA 0.441 52.321 52.037 -0.263 0.000 0.698 558 A CB -0.108 18.622 19.000 -0.450 0.000 0.842 558 A HN 0.429 nan 8.150 nan 0.000 0.458 559 c N -0.965 117.419 118.600 -0.360 0.000 3.336 559 c HA 0.614 5.184 4.570 -0.000 0.000 0.291 559 c C 0.270 174.201 174.090 -0.265 0.000 1.363 559 c CA -0.375 55.814 56.329 -0.233 0.000 1.737 559 c CB -1.281 41.111 42.510 -0.196 0.000 2.274 559 c HN 0.446 nan 8.230 nan 0.000 0.663 560 I N 0.000 120.294 120.570 -0.460 0.000 2.984 560 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 560 I CA 0.000 60.932 61.300 -0.614 0.000 1.566 560 I CB 0.000 37.389 38.000 -1.018 0.000 1.214 560 I HN 0.000 nan 8.210 nan 0.000 0.494