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 2a53_1_A DATA FIRST_RESID -1 DATA SEQUENCE HGSASFLKKT MPFKTTIEGT VNGHYFKCTG KGEGNPFEGT QEMKIEVIEG DATA SEQUENCE GPLPFAFHIL STSC 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.273 175.328 -0.091 0.000 0.993 -1 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 -1 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 0 G N 1.211 109.747 108.800 -0.441 0.000 4.039 0 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 0 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 0 G C 0.546 175.325 174.900 -0.202 0.000 1.391 0 G CA 1.101 46.027 45.100 -0.289 0.000 0.920 0 G HN 1.521 nan 8.290 nan 0.000 0.599 1 S N -1.328 114.403 115.700 0.052 0.000 2.615 1 S HA 0.805 5.274 4.470 -0.002 0.000 0.269 1 S C 0.869 175.675 174.600 0.343 0.000 1.161 1 S CA 0.618 58.919 58.200 0.168 0.000 0.817 1 S CB 1.128 64.433 63.200 0.174 0.000 1.131 1 S HN 1.974 nan 8.310 nan 0.000 0.467 2 A N 1.197 124.127 122.820 0.184 0.000 2.125 2 A HA 0.094 4.413 4.320 -0.002 0.000 0.219 2 A C 1.951 179.535 177.584 0.001 0.000 1.156 2 A CA 1.763 53.841 52.037 0.069 0.000 0.671 2 A CB -1.367 17.641 19.000 0.013 0.000 0.794 2 A HN 0.967 nan 8.150 nan 0.000 0.459 3 S N -0.863 114.804 115.700 -0.055 0.000 2.465 3 S HA -0.080 4.389 4.470 -0.002 0.000 0.241 3 S C 0.824 175.097 174.600 -0.544 0.000 1.000 3 S CA 1.077 59.084 58.200 -0.321 0.000 0.964 3 S CB -0.438 62.470 63.200 -0.487 0.000 0.763 3 S HN 0.643 nan 8.310 nan 0.000 0.512 4 F N 0.659 120.626 119.950 0.028 0.000 2.678 4 F HA 0.408 4.934 4.527 -0.002 0.000 0.305 4 F C 0.387 176.190 175.800 0.004 0.000 1.090 4 F CA -0.275 57.742 58.000 0.028 0.000 1.272 4 F CB 0.034 39.063 39.000 0.048 0.000 1.060 4 F HN -0.006 nan 8.300 nan 0.000 0.576 5 L N 0.518 121.771 121.223 0.050 0.000 2.343 5 L HA 0.342 4.681 4.340 -0.002 0.000 0.275 5 L C 0.332 177.240 176.870 0.065 0.000 1.056 5 L CA -1.011 53.825 54.840 -0.006 0.000 0.804 5 L CB 1.050 42.957 42.059 -0.253 0.000 1.203 5 L HN -0.133 nan 8.230 nan 0.000 0.440 6 K N 1.937 122.419 120.400 0.137 0.000 2.436 6 K HA -0.040 4.279 4.320 -0.002 0.000 0.282 6 K C 0.668 177.352 176.600 0.141 0.000 1.044 6 K CA 0.164 56.524 56.287 0.122 0.000 1.028 6 K CB 0.927 33.501 32.500 0.124 0.000 0.919 6 K HN 0.458 nan 8.250 nan 0.000 0.474 7 K N 1.524 121.975 120.400 0.084 0.000 2.076 7 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 7 K C 0.584 177.231 176.600 0.078 0.000 1.051 7 K CA 1.198 57.533 56.287 0.080 0.000 0.949 7 K CB 0.346 32.870 32.500 0.040 0.000 0.726 7 K HN 0.778 nan 8.250 nan 0.000 0.443 8 T N -1.956 112.633 114.554 0.060 0.000 2.906 8 T HA 0.555 4.904 4.350 -0.002 0.000 0.295 8 T C -0.727 174.005 174.700 0.053 0.000 1.061 8 T CA -0.987 61.144 62.100 0.052 0.000 1.000 8 T CB 1.968 70.858 68.868 0.035 0.000 1.103 8 T HN 0.105 nan 8.240 nan 0.000 0.486 9 M N 2.800 122.438 119.600 0.065 0.000 2.324 9 M HA 0.514 4.993 4.480 -0.002 0.000 0.288 9 M C -2.899 173.468 176.300 0.112 0.000 1.097 9 M CA -1.975 53.371 55.300 0.076 0.000 0.928 9 M CB 2.615 35.256 32.600 0.070 0.000 1.648 9 M HN 0.492 nan 8.290 nan 0.000 0.460 10 P HA 0.544 nan 4.420 nan 0.000 0.278 10 P C -1.657 175.734 177.300 0.152 0.000 1.258 10 P CA -0.160 62.952 63.100 0.020 0.000 0.811 10 P CB 0.742 32.425 31.700 -0.029 0.000 1.063 11 F N -2.240 117.709 119.950 -0.002 0.000 2.645 11 F HA 0.739 5.265 4.527 -0.002 0.000 0.310 11 F C -1.001 174.802 175.800 0.005 0.000 1.102 11 F CA -1.168 56.832 58.000 -0.000 0.000 0.952 11 F CB 1.811 40.809 39.000 -0.003 0.000 1.326 11 F HN 0.060 nan 8.300 nan 0.000 0.456 12 K N 0.763 121.303 120.400 0.234 0.000 2.426 12 K HA 0.686 5.005 4.320 -0.002 0.000 0.251 12 K C -1.359 175.349 176.600 0.180 0.000 0.941 12 K CA -0.997 55.370 56.287 0.133 0.000 0.808 12 K CB 2.549 35.087 32.500 0.065 0.000 1.265 12 K HN 0.869 nan 8.250 nan 0.000 0.432 13 T N 0.334 114.978 114.554 0.149 0.000 2.906 13 T HA 0.562 4.911 4.350 -0.002 0.000 0.295 13 T C -1.516 173.239 174.700 0.091 0.000 1.075 13 T CA -0.492 61.686 62.100 0.129 0.000 1.005 13 T CB 1.586 70.551 68.868 0.161 0.000 1.136 13 T HN 0.711 nan 8.240 nan 0.000 0.498 14 T N 1.338 115.936 114.554 0.073 0.000 2.921 14 T HA 0.747 5.096 4.350 -0.002 0.000 0.297 14 T C -0.913 173.817 174.700 0.050 0.000 1.013 14 T CA -0.689 61.446 62.100 0.058 0.000 0.990 14 T CB 0.565 69.457 68.868 0.040 0.000 1.023 14 T HN 0.508 nan 8.240 nan 0.000 0.447 15 I N 2.034 122.636 120.570 0.053 0.000 2.498 15 I HA 0.604 4.772 4.170 -0.002 0.000 0.290 15 I C -0.310 175.764 176.117 -0.073 0.000 1.032 15 I CA -0.697 60.626 61.300 0.038 0.000 1.073 15 I CB 2.269 40.354 38.000 0.141 0.000 1.251 15 I HN 0.773 nan 8.210 nan 0.000 0.426 16 E N 4.079 124.171 120.200 -0.181 0.000 2.292 16 E HA 0.796 5.145 4.350 -0.002 0.000 0.272 16 E C -1.080 175.208 176.600 -0.520 0.000 0.881 16 E CA -0.639 55.532 56.400 -0.383 0.000 0.754 16 E CB 2.541 32.148 29.700 -0.155 0.000 1.201 16 E HN 0.817 nan 8.360 nan 0.000 0.425 17 G N 1.043 109.261 108.800 -0.971 0.000 2.506 17 G HA2 0.471 4.430 3.960 -0.002 0.000 0.292 17 G HA3 0.471 4.430 3.960 -0.002 0.000 0.292 17 G C -1.184 173.388 174.900 -0.546 0.000 1.425 17 G CA -0.321 44.368 45.100 -0.685 0.000 0.788 17 G HN 0.517 nan 8.290 nan 0.000 0.490 18 T N -2.451 112.067 114.554 -0.060 0.000 2.876 18 T HA 0.745 5.094 4.350 -0.002 0.000 0.289 18 T C -1.107 173.713 174.700 0.200 0.000 1.014 18 T CA -0.866 61.333 62.100 0.164 0.000 0.986 18 T CB 2.055 71.010 68.868 0.146 0.000 1.021 18 T HN 0.999 nan 8.240 nan 0.000 0.458 19 V N 2.812 122.860 119.914 0.224 0.000 2.524 19 V HA 0.436 4.555 4.120 -0.002 0.000 0.297 19 V C -0.201 175.907 176.094 0.023 0.000 1.035 19 V CA -1.014 61.261 62.300 -0.041 0.000 0.867 19 V CB 1.074 32.548 31.823 -0.582 0.000 1.004 19 V HN 1.062 nan 8.190 nan 0.000 0.426 20 N N 3.850 122.555 118.700 0.008 0.000 2.721 20 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 20 N C 1.162 176.739 175.510 0.112 0.000 1.072 20 N CA 1.981 55.059 53.050 0.046 0.000 0.710 20 N CB -0.983 37.523 38.487 0.032 0.000 0.993 20 N HN 1.542 nan 8.380 nan 0.000 0.547 21 G N -1.636 107.237 108.800 0.122 0.000 2.225 21 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.254 21 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.254 21 G C -0.173 174.847 174.900 0.199 0.000 0.988 21 G CA 0.472 45.653 45.100 0.134 0.000 0.625 21 G HN 0.752 nan 8.290 nan 0.000 0.527 22 H N 0.006 119.192 119.070 0.194 0.000 2.723 22 H HA 0.455 5.010 4.556 -0.001 0.000 0.294 22 H C -0.286 175.276 175.328 0.390 0.000 1.079 22 H CA -0.542 55.674 56.048 0.280 0.000 1.411 22 H CB 0.317 30.270 29.762 0.318 0.000 1.439 22 H HN 0.267 nan 8.280 nan 0.000 0.474 23 Y N 7.418 127.638 120.300 -0.133 0.000 2.309 23 Y HA 0.289 4.839 4.550 -0.000 0.000 0.327 23 Y C -1.214 174.768 175.900 0.137 0.000 1.172 23 Y CA -0.362 57.726 58.100 -0.019 0.000 1.280 23 Y CB 0.227 38.625 38.460 -0.103 0.000 1.234 23 Y HN 0.539 nan 8.280 nan 0.000 0.512 24 F N 2.960 122.433 119.950 -0.794 0.000 2.668 24 F HA 0.677 5.203 4.527 -0.002 0.000 0.309 24 F C -1.854 173.559 175.800 -0.646 0.000 1.117 24 F CA -1.402 56.303 58.000 -0.491 0.000 0.951 24 F CB 1.601 40.609 39.000 0.013 0.000 1.323 24 F HN 0.398 nan 8.300 nan 0.000 0.451 25 K N 1.758 122.032 120.400 -0.210 0.000 2.464 25 K HA 0.809 5.128 4.320 -0.002 0.000 0.253 25 K C -2.031 174.633 176.600 0.106 0.000 0.933 25 K CA -0.421 55.784 56.287 -0.137 0.000 0.801 25 K CB 2.147 34.595 32.500 -0.086 0.000 1.271 25 K HN 0.989 nan 8.250 nan 0.000 0.430 26 C N 1.324 120.700 119.300 0.125 0.000 2.889 26 C HA 0.709 5.168 4.460 -0.002 0.000 0.307 26 C C -0.396 174.656 174.990 0.104 0.000 1.251 26 C CA -0.726 58.384 59.018 0.153 0.000 1.593 26 C CB 1.499 29.380 27.740 0.235 0.000 2.104 26 C HN 0.915 nan 8.230 nan 0.000 0.476 27 T N -0.694 113.913 114.554 0.089 0.000 2.924 27 T HA 0.918 5.267 4.350 -0.002 0.000 0.291 27 T C -0.350 174.394 174.700 0.074 0.000 1.045 27 T CA -0.335 61.809 62.100 0.072 0.000 1.015 27 T CB 2.010 70.907 68.868 0.048 0.000 1.103 27 T HN 1.370 nan 8.240 nan 0.000 0.496 28 G N 0.194 109.038 108.800 0.072 0.000 2.692 28 G HA2 0.644 4.603 3.960 -0.002 0.000 0.291 28 G HA3 0.644 4.603 3.960 -0.002 0.000 0.291 28 G C -1.979 172.934 174.900 0.021 0.000 1.423 28 G CA -1.059 44.078 45.100 0.061 0.000 0.843 28 G HN 0.856 nan 8.290 nan 0.000 0.486 29 K N -0.228 120.139 120.400 -0.056 0.000 2.523 29 K HA 0.725 5.044 4.320 -0.002 0.000 0.257 29 K C -0.452 175.933 176.600 -0.358 0.000 0.932 29 K CA -0.463 55.720 56.287 -0.174 0.000 0.812 29 K CB 2.182 34.609 32.500 -0.121 0.000 1.326 29 K HN 1.144 nan 8.250 nan 0.000 0.433 30 G N 1.574 109.914 108.800 -0.766 0.000 2.663 30 G HA2 0.457 4.416 3.960 -0.002 0.000 0.299 30 G HA3 0.457 4.416 3.960 -0.002 0.000 0.299 30 G C -1.819 172.459 174.900 -1.038 0.000 1.372 30 G CA -0.485 43.997 45.100 -1.029 0.000 0.781 30 G HN 0.552 nan 8.290 nan 0.000 0.491 31 E N -1.588 118.252 120.200 -0.600 0.000 2.372 31 E HA 0.603 4.952 4.350 -0.002 0.000 0.279 31 E C -0.572 176.089 176.600 0.103 0.000 0.946 31 E CA -0.681 55.613 56.400 -0.177 0.000 0.769 31 E CB 2.243 31.877 29.700 -0.111 0.000 1.230 31 E HN 1.026 nan 8.360 nan 0.000 0.442 32 G N 1.378 110.293 108.800 0.192 0.000 2.708 32 G HA2 0.333 4.292 3.960 -0.002 0.000 0.289 32 G HA3 0.333 4.292 3.960 -0.002 0.000 0.289 32 G C -1.581 173.372 174.900 0.089 0.000 1.416 32 G CA -0.903 44.297 45.100 0.166 0.000 0.829 32 G HN 0.504 nan 8.290 nan 0.000 0.480 33 N N 0.573 119.308 118.700 0.058 0.000 2.558 33 N HA 0.457 5.196 4.740 -0.002 0.000 0.242 33 N C -1.577 173.933 175.510 -0.000 0.000 0.979 33 N CA -1.897 51.180 53.050 0.045 0.000 0.931 33 N CB 2.422 40.941 38.487 0.054 0.000 1.122 33 N HN 0.043 nan 8.380 nan 0.000 0.508 34 P HA -0.103 nan 4.420 nan 0.000 0.215 34 P C 0.234 177.299 177.300 -0.392 0.000 1.153 34 P CA 1.294 64.226 63.100 -0.281 0.000 0.853 34 P CB 0.121 31.551 31.700 -0.450 0.000 0.788 35 F N -0.628 119.316 119.950 -0.010 0.000 2.619 35 F HA 0.085 4.611 4.527 -0.002 0.000 0.293 35 F C 2.105 177.903 175.800 -0.003 0.000 1.119 35 F CA 0.603 58.594 58.000 -0.016 0.000 1.445 35 F CB -0.458 38.521 39.000 -0.034 0.000 1.119 35 F HN -0.097 nan 8.300 nan 0.000 0.573 36 E N -0.069 120.209 120.200 0.131 0.000 2.371 36 E HA 0.084 4.433 4.350 -0.002 0.000 0.194 36 E C 1.605 178.230 176.600 0.042 0.000 1.012 36 E CA 0.556 57.004 56.400 0.081 0.000 0.860 36 E CB -0.101 29.640 29.700 0.069 0.000 0.811 36 E HN 0.385 nan 8.360 nan 0.000 0.502 37 G N 2.505 111.312 108.800 0.012 0.000 2.160 37 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 37 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 37 G C 0.276 175.177 174.900 0.002 0.000 1.022 37 G CA 0.673 45.767 45.100 -0.011 0.000 0.741 37 G HN 0.337 nan 8.290 nan 0.000 0.508 38 T N -2.602 111.962 114.554 0.017 0.000 2.908 38 T HA 0.817 5.166 4.350 -0.002 0.000 0.290 38 T C -0.576 174.157 174.700 0.055 0.000 1.034 38 T CA 0.145 62.264 62.100 0.032 0.000 1.010 38 T CB 2.579 71.467 68.868 0.034 0.000 1.068 38 T HN 1.373 nan 8.240 nan 0.000 0.481 39 Q N 0.293 120.139 119.800 0.076 0.000 2.578 39 Q HA 0.650 4.988 4.340 -0.002 0.000 0.284 39 Q C -1.781 174.302 176.000 0.139 0.000 0.960 39 Q CA -1.060 54.831 55.803 0.147 0.000 0.809 39 Q CB 2.084 30.953 28.738 0.217 0.000 1.462 39 Q HN 0.833 nan 8.270 nan 0.000 0.392 40 E N 1.593 121.883 120.200 0.149 0.000 2.366 40 E HA 0.647 4.996 4.350 -0.002 0.000 0.278 40 E C -1.602 175.034 176.600 0.061 0.000 0.923 40 E CA -0.762 55.696 56.400 0.097 0.000 0.761 40 E CB 2.314 32.032 29.700 0.031 0.000 1.231 40 E HN 0.676 nan 8.360 nan 0.000 0.443 41 M N 1.438 121.079 119.600 0.069 0.000 2.575 41 M HA 0.561 5.040 4.480 -0.002 0.000 0.284 41 M C -1.664 174.628 176.300 -0.013 0.000 1.253 41 M CA -0.977 54.318 55.300 -0.008 0.000 0.861 41 M CB 2.366 35.049 32.600 0.139 0.000 1.733 41 M HN 0.229 nan 8.290 nan 0.000 0.462 42 K N 2.075 122.444 120.400 -0.050 0.000 2.235 42 K HA 0.684 5.003 4.320 -0.002 0.000 0.266 42 K C -1.981 174.604 176.600 -0.025 0.000 0.980 42 K CA -0.571 55.684 56.287 -0.053 0.000 0.849 42 K CB 1.236 33.696 32.500 -0.068 0.000 1.098 42 K HN 0.753 nan 8.250 nan 0.000 0.445 43 I N 3.252 123.799 120.570 -0.038 0.000 2.404 43 I HA 0.253 4.422 4.170 -0.002 0.000 0.293 43 I C -0.523 175.572 176.117 -0.036 0.000 0.992 43 I CA -0.344 60.962 61.300 0.012 0.000 1.149 43 I CB 1.923 39.984 38.000 0.102 0.000 1.315 43 I HN 0.533 nan 8.210 nan 0.000 0.446 44 E N 4.717 124.923 120.200 0.011 0.000 2.210 44 E HA 0.497 4.846 4.350 -0.002 0.000 0.266 44 E C -1.230 175.397 176.600 0.045 0.000 0.883 44 E CA -0.899 55.501 56.400 0.000 0.000 0.761 44 E CB 2.535 32.234 29.700 -0.003 0.000 1.156 44 E HN 0.241 nan 8.360 nan 0.000 0.412 45 V N 5.036 124.972 119.914 0.036 0.000 2.455 45 V HA 0.074 4.193 4.120 -0.002 0.000 0.273 45 V C 1.086 177.219 176.094 0.065 0.000 1.045 45 V CA 0.255 62.601 62.300 0.076 0.000 0.976 45 V CB 0.255 32.108 31.823 0.050 0.000 0.993 45 V HN 0.690 nan 8.190 nan 0.000 0.475 46 I N 0.978 121.597 120.570 0.082 0.000 3.939 46 I HA 0.475 4.644 4.170 -0.002 0.000 0.313 46 I C 0.513 176.680 176.117 0.083 0.000 1.274 46 I CA 0.303 61.644 61.300 0.067 0.000 1.301 46 I CB 0.474 38.509 38.000 0.058 0.000 1.105 46 I HN 0.490 nan 8.210 nan 0.000 0.427 47 E N 1.100 121.362 120.200 0.103 0.000 2.314 47 E HA 0.506 4.855 4.350 -0.002 0.000 0.272 47 E C -0.034 176.662 176.600 0.160 0.000 0.884 47 E CA -0.373 56.107 56.400 0.133 0.000 0.753 47 E CB 2.051 31.863 29.700 0.187 0.000 1.213 47 E HN 0.281 nan 8.360 nan 0.000 0.432 48 G N 1.772 110.686 108.800 0.190 0.000 2.143 48 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.249 48 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.249 48 G C 0.401 175.491 174.900 0.316 0.000 0.981 48 G CA -0.137 45.139 45.100 0.293 0.000 0.665 48 G HN 0.727 nan 8.290 nan 0.000 0.528 49 G N 0.195 109.087 108.800 0.153 0.000 2.476 49 G HA2 0.708 4.667 3.960 -0.002 0.000 0.286 49 G HA3 0.708 4.667 3.960 -0.002 0.000 0.286 49 G C -1.120 173.805 174.900 0.041 0.000 1.177 49 G CA -0.414 44.718 45.100 0.053 0.000 0.870 49 G HN 0.342 nan 8.290 nan 0.000 0.528 50 P HA 0.244 nan 4.420 nan 0.000 0.275 50 P C -0.056 177.136 177.300 -0.180 0.000 1.228 50 P CA -0.484 62.566 63.100 -0.083 0.000 0.786 50 P CB 1.061 32.713 31.700 -0.080 0.000 0.927 51 L N 4.367 125.410 121.223 -0.299 0.000 2.499 51 L HA 0.054 4.393 4.340 -0.002 0.000 0.273 51 L C -0.903 175.611 176.870 -0.593 0.000 1.195 51 L CA -1.055 53.411 54.840 -0.623 0.000 0.882 51 L CB -0.014 41.496 42.059 -0.915 0.000 1.133 51 L HN 0.367 nan 8.230 nan 0.000 0.483 52 P HA 0.058 nan 4.420 nan 0.000 0.255 52 P C -0.658 176.549 177.300 -0.155 0.000 1.301 52 P CA 0.300 63.200 63.100 -0.334 0.000 0.817 52 P CB -0.115 31.404 31.700 -0.302 0.000 1.259 53 F N -2.278 117.576 119.950 -0.160 0.000 2.643 53 F HA 0.799 5.325 4.527 -0.002 0.000 0.314 53 F C -0.623 175.142 175.800 -0.059 0.000 1.096 53 F CA -2.438 55.500 58.000 -0.104 0.000 0.953 53 F CB 0.397 39.328 39.000 -0.115 0.000 1.345 53 F HN -0.206 nan 8.300 nan 0.000 0.468 54 A N 1.446 124.406 122.820 0.233 0.000 2.488 54 A HA 0.226 4.544 4.320 -0.002 0.000 0.249 54 A C 0.552 178.341 177.584 0.341 0.000 1.083 54 A CA -0.238 51.935 52.037 0.227 0.000 0.768 54 A CB -0.535 18.546 19.000 0.135 0.000 1.017 54 A HN 0.966 nan 8.150 nan 0.000 0.496 55 F N 2.435 122.474 119.950 0.148 0.000 2.250 55 F HA -0.223 4.303 4.527 -0.002 0.000 0.301 55 F C 1.840 177.710 175.800 0.117 0.000 1.077 55 F CA 2.384 60.418 58.000 0.056 0.000 1.348 55 F CB -0.298 38.655 39.000 -0.078 0.000 1.040 55 F HN 0.842 nan 8.300 nan 0.000 0.509 56 H N 0.405 119.510 119.070 0.058 0.000 2.431 56 H HA -0.204 4.350 4.556 -0.002 0.000 0.297 56 H C 2.247 177.507 175.328 -0.114 0.000 1.115 56 H CA 1.985 58.027 56.048 -0.009 0.000 1.277 56 H CB -0.994 28.792 29.762 0.040 0.000 1.372 56 H HN 0.557 nan 8.280 nan 0.000 0.516 57 I N -1.721 118.869 120.570 0.034 0.000 2.916 57 I HA -0.088 4.081 4.170 -0.002 0.000 0.267 57 I C 1.050 177.080 176.117 -0.145 0.000 1.263 57 I CA 1.282 62.550 61.300 -0.054 0.000 1.471 57 I CB -0.191 37.763 38.000 -0.077 0.000 1.089 57 I HN 0.124 nan 8.210 nan 0.000 0.468 58 L N 0.043 121.080 121.223 -0.310 0.000 2.607 58 L HA 0.190 4.528 4.340 -0.002 0.000 0.228 58 L C 2.271 178.918 176.870 -0.372 0.000 1.123 58 L CA -0.028 54.588 54.840 -0.374 0.000 0.890 58 L CB -0.164 41.547 42.059 -0.580 0.000 1.103 58 L HN 0.121 nan 8.230 nan 0.000 0.468 59 S N 0.257 115.766 115.700 -0.320 0.000 2.368 59 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 59 S C 2.043 176.609 174.600 -0.056 0.000 1.030 59 S CA 2.108 60.222 58.200 -0.142 0.000 0.999 59 S CB -0.287 62.886 63.200 -0.045 0.000 0.844 59 S HN 0.625 nan 8.310 nan 0.000 0.459 60 T N -1.031 113.489 114.554 -0.056 0.000 3.160 60 T HA 0.187 4.536 4.350 -0.002 0.000 0.257 60 T C 1.294 175.973 174.700 -0.035 0.000 1.147 60 T CA 0.701 62.780 62.100 -0.035 0.000 1.064 60 T CB -0.056 68.794 68.868 -0.029 0.000 0.949 60 T HN 0.182 nan 8.240 nan 0.000 0.526 61 S N 0.447 116.124 115.700 -0.039 0.000 2.512 61 S HA 0.242 4.711 4.470 -0.002 0.000 0.216 61 S C 1.385 175.990 174.600 0.008 0.000 1.006 61 S CA -0.202 57.987 58.200 -0.018 0.000 0.915 61 S CB -0.270 62.924 63.200 -0.010 0.000 0.824 61 S HN 0.883 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.316 119.300 0.027 0.000 2.653 62 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 62 C CA 0.000 59.073 59.018 0.091 0.000 1.963 62 C CB 0.000 27.847 27.740 0.178 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568