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 2gw4_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMSLIKPEMK IKLLMEGNVN GHQFVIEGDG KGHPFEGKQS MDLVVKEGAP DATA SEQUENCE LPFAYDILTT A 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.316 177.300 0.027 0.000 1.155 0 P CA 0.000 63.112 63.100 0.020 0.000 0.800 0 P CB 0.000 31.712 31.700 0.019 0.000 0.726 1 M N 0.926 120.542 119.600 0.028 0.000 2.103 1 M HA 0.326 4.806 4.480 0.000 0.000 0.350 1 M C 0.303 176.631 176.300 0.046 0.000 1.100 1 M CA -0.369 54.951 55.300 0.034 0.000 1.042 1 M CB 1.460 34.074 32.600 0.024 0.000 1.368 1 M HN 0.375 nan 8.290 nan 0.000 0.404 2 S N 2.571 118.311 115.700 0.066 0.000 2.563 2 S HA 0.098 4.568 4.470 0.000 0.000 0.294 2 S C 0.759 175.421 174.600 0.103 0.000 1.279 2 S CA 0.048 58.302 58.200 0.089 0.000 1.069 2 S CB 0.299 63.575 63.200 0.126 0.000 0.828 2 S HN 0.731 nan 8.310 nan 0.000 0.497 3 L N 5.559 126.833 121.223 0.086 0.000 2.728 3 L HA 0.355 4.695 4.340 0.000 0.000 0.238 3 L C 0.324 177.260 176.870 0.109 0.000 1.143 3 L CA -0.226 54.663 54.840 0.081 0.000 0.937 3 L CB -0.041 42.048 42.059 0.050 0.000 1.225 3 L HN 0.624 nan 8.230 nan 0.000 0.507 4 I N 1.204 121.858 120.570 0.140 0.000 2.775 4 I HA -0.101 4.069 4.170 0.000 0.000 0.290 4 I C 0.608 176.884 176.117 0.265 0.000 1.203 4 I CA 0.636 62.018 61.300 0.137 0.000 1.433 4 I CB 0.300 38.325 38.000 0.043 0.000 1.354 4 I HN 0.164 nan 8.210 nan 0.000 0.579 5 K N 7.421 127.937 120.400 0.194 0.000 2.090 5 K HA 0.261 4.581 4.320 0.000 0.000 0.250 5 K C -1.716 175.067 176.600 0.304 0.000 1.004 5 K CA -1.393 55.023 56.287 0.214 0.000 0.919 5 K CB 0.433 32.997 32.500 0.107 0.000 1.045 5 K HN 0.248 nan 8.250 nan 0.000 0.471 6 P HA -0.121 nan 4.420 nan 0.000 0.222 6 P C -0.819 176.554 177.300 0.123 0.000 1.147 6 P CA 1.258 64.511 63.100 0.255 0.000 0.790 6 P CB 0.324 32.063 31.700 0.066 0.000 0.780 7 E N -0.627 119.630 120.200 0.096 0.000 2.224 7 E HA 0.432 4.782 4.350 0.000 0.000 0.265 7 E C -0.503 176.159 176.600 0.103 0.000 0.878 7 E CA -0.568 55.900 56.400 0.113 0.000 0.759 7 E CB 1.405 31.143 29.700 0.063 0.000 1.164 7 E HN -0.109 nan 8.360 nan 0.000 0.414 8 M N 1.614 121.278 119.600 0.107 0.000 2.619 8 M HA 0.462 4.942 4.480 0.000 0.000 0.297 8 M C -0.553 175.779 176.300 0.053 0.000 1.229 8 M CA -0.749 54.590 55.300 0.064 0.000 0.860 8 M CB 2.109 34.733 32.600 0.040 0.000 1.741 8 M HN 0.278 nan 8.290 nan 0.000 0.462 9 K N 1.102 121.524 120.400 0.037 0.000 2.185 9 K HA 0.888 5.208 4.320 0.000 0.000 0.240 9 K C -0.986 175.625 176.600 0.019 0.000 0.983 9 K CA -0.674 55.630 56.287 0.028 0.000 0.873 9 K CB 2.050 34.566 32.500 0.026 0.000 1.118 9 K HN 0.548 nan 8.250 nan 0.000 0.441 10 I N 1.398 121.977 120.570 0.016 0.000 2.569 10 I HA 0.344 4.514 4.170 0.000 0.000 0.290 10 I C -0.775 175.351 176.117 0.015 0.000 1.088 10 I CA -1.045 60.262 61.300 0.013 0.000 1.047 10 I CB 1.854 39.860 38.000 0.009 0.000 1.237 10 I HN 0.208 nan 8.210 nan 0.000 0.421 11 K N 6.192 126.601 120.400 0.014 0.000 2.378 11 K HA 0.738 5.058 4.320 0.000 0.000 0.252 11 K C -1.427 175.183 176.600 0.017 0.000 0.931 11 K CA -0.642 55.655 56.287 0.016 0.000 0.794 11 K CB 3.054 35.563 32.500 0.014 0.000 1.181 11 K HN 0.609 nan 8.250 nan 0.000 0.425 12 L N 2.677 123.913 121.223 0.022 0.000 2.466 12 L HA 0.578 4.918 4.340 0.000 0.000 0.258 12 L C -1.950 174.937 176.870 0.027 0.000 0.973 12 L CA -1.088 53.766 54.840 0.024 0.000 0.826 12 L CB 1.987 44.064 42.059 0.030 0.000 1.372 12 L HN 0.499 nan 8.230 nan 0.000 0.409 13 L N 4.884 126.119 121.223 0.021 0.000 2.441 13 L HA 0.588 4.928 4.340 0.000 0.000 0.270 13 L C -1.227 175.649 176.870 0.011 0.000 0.973 13 L CA -0.174 54.677 54.840 0.019 0.000 0.842 13 L CB 1.708 43.772 42.059 0.008 0.000 1.239 13 L HN 0.756 nan 8.230 nan 0.000 0.406 14 M N 4.174 123.786 119.600 0.020 0.000 2.227 14 M HA 0.532 5.012 4.480 0.000 0.000 0.335 14 M C -1.307 174.955 176.300 -0.063 0.000 1.053 14 M CA -0.221 55.079 55.300 -0.001 0.000 0.973 14 M CB 1.345 33.977 32.600 0.053 0.000 1.623 14 M HN 0.664 nan 8.290 nan 0.000 0.434 15 E N 3.229 123.349 120.200 -0.133 0.000 2.176 15 E HA 0.700 5.050 4.350 0.000 0.000 0.267 15 E C -0.570 175.796 176.600 -0.390 0.000 0.893 15 E CA -0.670 55.588 56.400 -0.235 0.000 0.761 15 E CB 2.266 31.874 29.700 -0.152 0.000 1.133 15 E HN 0.914 nan 8.360 nan 0.000 0.409 16 G N 2.062 110.385 108.800 -0.795 0.000 2.727 16 G HA2 0.410 4.370 3.960 0.000 0.000 0.289 16 G HA3 0.410 4.370 3.960 0.000 0.000 0.289 16 G C -1.342 173.051 174.900 -0.846 0.000 1.418 16 G CA -0.487 44.071 45.100 -0.903 0.000 0.818 16 G HN 0.377 nan 8.290 nan 0.000 0.486 17 N N -0.500 118.011 118.700 -0.316 0.000 2.578 17 N HA 0.392 5.132 4.740 0.000 0.000 0.282 17 N C -1.884 173.688 175.510 0.102 0.000 1.119 17 N CA -0.194 52.857 53.050 0.001 0.000 0.948 17 N CB 2.298 40.752 38.487 -0.054 0.000 1.546 17 N HN 0.301 nan 8.380 nan 0.000 0.525 18 V N 3.795 123.826 119.914 0.195 0.000 2.444 18 V HA 0.349 4.469 4.120 0.000 0.000 0.294 18 V C 0.284 176.369 176.094 -0.016 0.000 1.022 18 V CA -0.632 61.605 62.300 -0.104 0.000 0.850 18 V CB 1.193 32.554 31.823 -0.770 0.000 0.992 18 V HN 0.809 nan 8.190 nan 0.000 0.426 19 N N 3.974 122.656 118.700 -0.029 0.000 2.710 19 N HA -0.222 4.518 4.740 0.000 0.000 0.249 19 N C 1.129 176.683 175.510 0.073 0.000 1.059 19 N CA 1.908 54.967 53.050 0.015 0.000 0.720 19 N CB -0.938 37.555 38.487 0.010 0.000 0.983 19 N HN 1.458 nan 8.380 nan 0.000 0.544 20 G N -1.880 106.967 108.800 0.079 0.000 2.217 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.246 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.246 20 G C -0.108 174.878 174.900 0.144 0.000 0.990 20 G CA 0.400 45.553 45.100 0.089 0.000 0.627 20 G HN 0.806 nan 8.290 nan 0.000 0.522 21 H N 1.535 120.691 119.070 0.144 0.000 2.782 21 H HA 0.591 5.147 4.556 0.000 0.000 0.285 21 H C 0.510 176.039 175.328 0.336 0.000 1.093 21 H CA -0.067 56.118 56.048 0.229 0.000 1.410 21 H CB 0.755 30.697 29.762 0.300 0.000 1.439 21 H HN 0.253 nan 8.280 nan 0.000 0.469 22 Q N 5.254 124.998 119.800 -0.093 0.000 2.293 22 Q HA 0.248 4.588 4.340 0.000 0.000 0.251 22 Q C -1.351 174.705 176.000 0.093 0.000 0.930 22 Q CA -0.477 55.309 55.803 -0.029 0.000 0.893 22 Q CB 0.589 29.267 28.738 -0.100 0.000 1.215 22 Q HN 0.661 nan 8.270 nan 0.000 0.425 23 F N -0.246 119.708 119.950 0.006 0.000 2.713 23 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 23 F C -1.829 173.998 175.800 0.045 0.000 1.141 23 F CA -1.133 56.900 58.000 0.054 0.000 0.939 23 F CB 0.876 39.983 39.000 0.179 0.000 1.325 23 F HN 0.099 nan 8.300 nan 0.000 0.453 24 V N 2.722 122.748 119.914 0.185 0.000 2.686 24 V HA 0.599 4.719 4.120 0.000 0.000 0.306 24 V C -0.652 175.555 176.094 0.188 0.000 1.065 24 V CA -0.668 61.682 62.300 0.085 0.000 0.894 24 V CB 1.918 33.761 31.823 0.033 0.000 1.004 24 V HN 0.760 nan 8.190 nan 0.000 0.424 25 I N 3.367 124.039 120.570 0.170 0.000 2.498 25 I HA 0.503 4.673 4.170 0.000 0.000 0.290 25 I C -0.319 175.864 176.117 0.111 0.000 1.032 25 I CA -0.501 60.903 61.300 0.174 0.000 1.073 25 I CB 2.403 40.541 38.000 0.229 0.000 1.251 25 I HN 0.591 nan 8.210 nan 0.000 0.426 26 E N 3.650 123.906 120.200 0.094 0.000 2.191 26 E HA 0.649 4.999 4.350 0.000 0.000 0.274 26 E C -0.348 176.294 176.600 0.069 0.000 0.948 26 E CA -0.674 55.766 56.400 0.067 0.000 0.802 26 E CB 2.524 32.254 29.700 0.050 0.000 1.137 26 E HN 0.766 nan 8.360 nan 0.000 0.397 27 G N 1.409 110.243 108.800 0.056 0.000 2.542 27 G HA2 0.426 4.386 3.960 0.000 0.000 0.311 27 G HA3 0.426 4.386 3.960 0.000 0.000 0.311 27 G C -1.554 173.368 174.900 0.036 0.000 1.298 27 G CA -0.431 44.701 45.100 0.052 0.000 0.973 27 G HN 0.460 nan 8.290 nan 0.000 0.487 28 D N 0.174 120.592 120.400 0.030 0.000 2.686 28 D HA 0.647 5.287 4.640 0.000 0.000 0.249 28 D C 0.371 176.681 176.300 0.017 0.000 1.260 28 D CA 0.033 54.047 54.000 0.022 0.000 0.910 28 D CB 1.438 42.250 40.800 0.019 0.000 1.323 28 D HN 0.693 nan 8.370 nan 0.000 0.561 29 G N 1.942 110.751 108.800 0.015 0.000 2.911 29 G HA2 0.771 4.731 3.960 0.000 0.000 0.299 29 G HA3 0.771 4.731 3.960 0.000 0.000 0.299 29 G C -1.383 173.522 174.900 0.008 0.000 1.283 29 G CA -0.885 44.219 45.100 0.008 0.000 0.805 29 G HN 0.598 nan 8.290 nan 0.000 0.548 30 K N -2.346 118.053 120.400 -0.001 0.000 2.672 30 K HA 0.808 5.128 4.320 0.000 0.000 0.295 30 K C -0.424 176.165 176.600 -0.020 0.000 1.042 30 K CA -0.166 56.125 56.287 0.007 0.000 0.869 30 K CB 1.110 33.624 32.500 0.023 0.000 1.541 30 K HN 1.764 nan 8.250 nan 0.000 0.396 31 G N -0.543 108.262 108.800 0.009 0.000 2.495 31 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 31 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 31 G C -1.897 173.091 174.900 0.145 0.000 1.397 31 G CA -0.927 44.150 45.100 -0.038 0.000 0.790 31 G HN 0.673 nan 8.290 nan 0.000 0.486 32 H N 1.147 120.221 119.070 0.007 0.000 2.697 32 H HA 0.269 4.825 4.556 0.000 0.000 0.270 32 H C -1.783 173.534 175.328 -0.018 0.000 1.188 32 H CA -1.972 54.093 56.048 0.029 0.000 1.322 32 H CB 2.212 32.004 29.762 0.051 0.000 1.405 32 H HN 0.189 nan 8.280 nan 0.000 0.502 33 P HA -0.239 nan 4.420 nan 0.000 0.216 33 P C 0.730 177.833 177.300 -0.329 0.000 1.157 33 P CA 1.487 64.436 63.100 -0.250 0.000 0.880 33 P CB 0.100 31.514 31.700 -0.477 0.000 0.791 34 F N -0.720 119.262 119.950 0.054 0.000 2.661 34 F HA 0.008 4.535 4.527 0.000 0.000 0.298 34 F C 1.918 177.746 175.800 0.046 0.000 1.137 34 F CA 0.807 58.830 58.000 0.037 0.000 1.454 34 F CB -0.631 38.381 39.000 0.019 0.000 1.103 34 F HN 0.003 nan 8.300 nan 0.000 0.577 35 E N -0.402 119.909 120.200 0.186 0.000 2.452 35 E HA 0.174 4.524 4.350 0.000 0.000 0.197 35 E C 1.602 178.252 176.600 0.084 0.000 1.022 35 E CA 0.453 56.941 56.400 0.147 0.000 0.890 35 E CB 0.233 30.052 29.700 0.198 0.000 0.918 35 E HN 0.309 nan 8.360 nan 0.000 0.496 36 G N 2.490 111.317 108.800 0.046 0.000 2.221 36 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 36 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 36 G C -0.190 174.711 174.900 0.001 0.000 1.041 36 G CA 0.558 45.663 45.100 0.007 0.000 0.807 36 G HN 0.136 nan 8.290 nan 0.000 0.502 37 K N -0.251 120.148 120.400 -0.002 0.000 2.371 37 K HA 0.678 4.998 4.320 0.000 0.000 0.251 37 K C 0.041 176.587 176.600 -0.090 0.000 0.934 37 K CA -0.775 55.484 56.287 -0.046 0.000 0.798 37 K CB 1.920 34.381 32.500 -0.064 0.000 1.204 37 K HN 0.554 nan 8.250 nan 0.000 0.427 38 Q N -0.421 119.328 119.800 -0.085 0.000 2.482 38 Q HA 0.622 4.962 4.340 0.000 0.000 0.286 38 Q C -1.482 174.478 176.000 -0.067 0.000 1.007 38 Q CA -1.028 54.725 55.803 -0.083 0.000 0.801 38 Q CB 2.097 30.808 28.738 -0.045 0.000 1.455 38 Q HN 0.621 nan 8.270 nan 0.000 0.398 39 S N 1.324 116.989 115.700 -0.059 0.000 2.588 39 S HA 0.867 5.337 4.470 0.000 0.000 0.275 39 S C -0.848 173.741 174.600 -0.018 0.000 1.130 39 S CA -0.787 57.390 58.200 -0.038 0.000 0.855 39 S CB 2.138 65.308 63.200 -0.050 0.000 1.116 39 S HN 0.888 nan 8.310 nan 0.000 0.472 40 M N 1.598 121.195 119.600 -0.004 0.000 2.465 40 M HA 0.432 4.912 4.480 0.000 0.000 0.284 40 M C -2.422 173.886 176.300 0.012 0.000 1.212 40 M CA -0.334 54.972 55.300 0.009 0.000 0.910 40 M CB 2.078 34.692 32.600 0.023 0.000 1.725 40 M HN 0.752 nan 8.290 nan 0.000 0.477 41 D N 4.908 125.316 120.400 0.014 0.000 2.274 41 D HA 0.495 5.135 4.640 0.000 0.000 0.239 41 D C -1.042 175.276 176.300 0.031 0.000 1.104 41 D CA 0.027 54.033 54.000 0.011 0.000 0.840 41 D CB 1.467 42.271 40.800 0.007 0.000 1.100 41 D HN 0.518 nan 8.370 nan 0.000 0.477 42 L N 1.815 123.062 121.223 0.039 0.000 2.329 42 L HA 0.546 4.886 4.340 0.000 0.000 0.279 42 L C -0.363 176.551 176.870 0.072 0.000 1.014 42 L CA -0.963 53.928 54.840 0.085 0.000 0.814 42 L CB 2.058 44.216 42.059 0.166 0.000 1.257 42 L HN -0.030 nan 8.230 nan 0.000 0.424 43 V N 3.331 123.298 119.914 0.089 0.000 2.577 43 V HA 0.307 4.427 4.120 0.000 0.000 0.303 43 V C -0.115 176.044 176.094 0.107 0.000 1.042 43 V CA -0.758 61.587 62.300 0.075 0.000 0.872 43 V CB 2.342 34.194 31.823 0.048 0.000 0.998 43 V HN 0.387 nan 8.190 nan 0.000 0.423 44 V N 6.091 126.072 119.914 0.111 0.000 2.439 44 V HA 0.221 4.341 4.120 0.000 0.000 0.271 44 V C 1.133 177.287 176.094 0.100 0.000 1.040 44 V CA -0.139 62.240 62.300 0.133 0.000 1.002 44 V CB 0.970 32.865 31.823 0.121 0.000 1.000 44 V HN 0.846 nan 8.190 nan 0.000 0.477 45 K N 3.082 123.544 120.400 0.105 0.000 2.308 45 K HA 0.281 4.601 4.320 0.000 0.000 0.197 45 K C 0.409 177.053 176.600 0.074 0.000 1.049 45 K CA 0.508 56.839 56.287 0.074 0.000 0.991 45 K CB 0.683 33.219 32.500 0.061 0.000 0.836 45 K HN 0.695 nan 8.250 nan 0.000 0.500 46 E N -1.090 119.172 120.200 0.102 0.000 2.356 46 E HA 0.418 4.768 4.350 0.000 0.000 0.275 46 E C -0.373 176.321 176.600 0.157 0.000 0.904 46 E CA -0.265 56.192 56.400 0.094 0.000 0.757 46 E CB 2.157 31.892 29.700 0.059 0.000 1.232 46 E HN 0.170 nan 8.360 nan 0.000 0.442 47 G N 1.022 109.900 108.800 0.131 0.000 2.141 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 47 G C 0.210 175.290 174.900 0.300 0.000 0.982 47 G CA -0.027 45.200 45.100 0.211 0.000 0.662 47 G HN 0.701 nan 8.290 nan 0.000 0.527 48 A N 0.985 123.899 122.820 0.156 0.000 2.401 48 A HA 0.702 5.022 4.320 0.000 0.000 0.259 48 A C -0.728 176.898 177.584 0.070 0.000 1.103 48 A CA -0.389 51.700 52.037 0.086 0.000 0.789 48 A CB 0.309 19.341 19.000 0.055 0.000 1.035 48 A HN 0.466 nan 8.150 nan 0.000 0.491 49 P HA 0.435 nan 4.420 nan 0.000 0.286 49 P C -0.794 176.410 177.300 -0.159 0.000 1.261 49 P CA -0.528 62.539 63.100 -0.055 0.000 0.821 49 P CB 0.869 32.528 31.700 -0.069 0.000 1.013 50 L N 4.352 125.406 121.223 -0.282 0.000 2.499 50 L HA 0.106 4.446 4.340 0.000 0.000 0.273 50 L C -0.940 175.551 176.870 -0.631 0.000 1.195 50 L CA -1.078 53.380 54.840 -0.637 0.000 0.882 50 L CB 0.116 41.597 42.059 -0.963 0.000 1.133 50 L HN 0.350 nan 8.230 nan 0.000 0.483 51 P HA 0.099 nan 4.420 nan 0.000 0.258 51 P C -0.711 176.495 177.300 -0.156 0.000 1.416 51 P CA 0.158 63.053 63.100 -0.341 0.000 0.927 51 P CB -0.051 31.478 31.700 -0.286 0.000 1.444 52 F N -2.230 117.604 119.950 -0.194 0.000 2.664 52 F HA 0.793 5.320 4.527 -0.000 0.000 0.317 52 F C -0.662 175.078 175.800 -0.100 0.000 1.108 52 F CA -2.370 55.552 58.000 -0.130 0.000 0.957 52 F CB 0.401 39.321 39.000 -0.132 0.000 1.365 52 F HN -0.191 nan 8.300 nan 0.000 0.475 53 A N 1.342 124.287 122.820 0.208 0.000 2.515 53 A HA 0.092 4.412 4.320 0.000 0.000 0.263 53 A C 0.389 178.087 177.584 0.189 0.000 1.096 53 A CA -0.091 52.027 52.037 0.135 0.000 0.769 53 A CB -0.959 18.112 19.000 0.119 0.000 1.040 53 A HN 0.956 nan 8.150 nan 0.000 0.505 54 Y N 2.025 122.293 120.300 -0.053 0.000 2.256 54 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 54 Y C 1.690 177.616 175.900 0.044 0.000 1.155 54 Y CA 2.478 60.549 58.100 -0.048 0.000 1.203 54 Y CB 0.129 38.526 38.460 -0.105 0.000 0.980 54 Y HN 0.797 nan 8.280 nan 0.000 0.530 55 D N 0.390 120.920 120.400 0.216 0.000 2.190 55 D HA -0.232 4.408 4.640 0.000 0.000 0.200 55 D C 2.163 178.518 176.300 0.092 0.000 0.992 55 D CA 1.871 55.960 54.000 0.148 0.000 0.854 55 D CB -0.533 40.326 40.800 0.099 0.000 0.936 55 D HN 0.683 nan 8.370 nan 0.000 0.462 56 I N -1.980 118.639 120.570 0.083 0.000 2.700 56 I HA -0.162 4.008 4.170 0.000 0.000 0.261 56 I C 1.843 177.972 176.117 0.020 0.000 1.219 56 I CA 0.991 62.315 61.300 0.041 0.000 1.463 56 I CB -0.297 37.711 38.000 0.013 0.000 1.092 56 I HN -0.084 nan 8.210 nan 0.000 0.452 57 L N 1.197 122.420 121.223 0.001 0.000 2.354 57 L HA -0.001 4.339 4.340 0.000 0.000 0.212 57 L C 2.854 179.726 176.870 0.003 0.000 1.091 57 L CA 1.078 55.902 54.840 -0.027 0.000 0.828 57 L CB -0.941 41.019 42.059 -0.166 0.000 0.973 57 L HN 0.376 nan 8.230 nan 0.000 0.461 58 T N -2.627 111.954 114.554 0.045 0.000 2.685 58 T HA -0.265 4.085 4.350 0.000 0.000 0.268 58 T C 1.829 176.566 174.700 0.061 0.000 1.034 58 T CA 2.053 64.208 62.100 0.092 0.000 1.149 58 T CB -1.063 67.884 68.868 0.131 0.000 0.860 58 T HN 0.465 nan 8.240 nan 0.000 0.449 59 T N -0.283 114.296 114.554 0.042 0.000 3.113 59 T HA 0.520 4.870 4.350 0.000 0.000 0.263 59 T C 0.918 175.632 174.700 0.025 0.000 1.143 59 T CA 0.176 62.294 62.100 0.030 0.000 1.090 59 T CB -0.507 68.374 68.868 0.021 0.000 0.922 59 T HN 0.733 nan 8.240 nan 0.000 0.521 60 A N 0.000 122.837 122.820 0.028 0.000 2.254 60 A HA 0.000 4.320 4.320 0.000 0.000 0.244 60 A CA 0.000 52.051 52.037 0.024 0.000 0.836 60 A CB 0.000 19.015 19.000 0.025 0.000 0.831 60 A HN 0.000 nan 8.150 nan 0.000 0.486