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 1dm0_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.694 174.700 -0.009 0.000 0.000 1 T CA 0.000 62.098 62.100 -0.004 0.000 0.000 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.000 2 P HA 0.287 nan 4.420 nan 0.000 0.268 2 P C -0.445 176.841 177.300 -0.024 0.000 1.205 2 P CA -0.103 62.988 63.100 -0.014 0.000 0.771 2 P CB 0.378 32.072 31.700 -0.010 0.000 0.858 3 D N 0.654 121.035 120.400 -0.030 0.000 2.232 3 D HA 0.020 4.661 4.640 0.001 0.000 0.242 3 D C 1.109 177.378 176.300 -0.052 0.000 1.330 3 D CA 0.073 54.046 54.000 -0.045 0.000 0.954 3 D CB 0.134 40.907 40.800 -0.045 0.000 1.202 3 D HN 0.539 nan 8.370 nan 0.000 0.530 4 c N -1.591 116.966 118.600 -0.071 0.000 4.957 4 c HA 0.317 4.887 4.570 0.001 0.000 0.458 4 c C -0.964 173.068 174.090 -0.097 0.000 0.924 4 c CA 0.206 56.488 56.329 -0.079 0.000 2.440 4 c CB 0.238 42.692 42.510 -0.092 0.000 2.982 4 c HN 0.376 nan 8.230 nan 0.000 0.375 5 V N 2.090 121.929 119.914 -0.124 0.000 2.924 5 V HA 0.676 4.796 4.120 0.001 0.000 0.300 5 V C -1.349 174.664 176.094 -0.135 0.000 1.227 5 V CA 0.405 62.627 62.300 -0.128 0.000 0.954 5 V CB 2.075 33.805 31.823 -0.156 0.000 1.055 5 V HN 0.476 nan 8.190 nan 0.000 0.429 6 T N 4.542 119.031 114.554 -0.108 0.000 2.928 6 T HA 0.927 5.278 4.350 0.001 0.000 0.296 6 T C -0.178 174.470 174.700 -0.087 0.000 1.000 6 T CA 0.079 62.118 62.100 -0.103 0.000 0.989 6 T CB 1.332 70.151 68.868 -0.081 0.000 1.005 6 T HN 1.646 nan 8.240 nan 0.000 0.442 7 G N 2.020 110.768 108.800 -0.087 0.000 2.337 7 G HA2 0.406 4.367 3.960 0.001 0.000 0.298 7 G HA3 0.406 4.367 3.960 0.001 0.000 0.298 7 G C -1.766 173.099 174.900 -0.057 0.000 1.335 7 G CA -1.112 43.949 45.100 -0.065 0.000 0.875 7 G HN 0.498 nan 8.290 nan 0.000 0.579 8 K N -0.383 119.995 120.400 -0.037 0.000 2.518 8 K HA 0.338 4.658 4.320 0.001 0.000 0.276 8 K C 0.611 177.189 176.600 -0.037 0.000 0.974 8 K CA -0.341 55.934 56.287 -0.020 0.000 0.986 8 K CB 0.732 33.225 32.500 -0.011 0.000 0.901 8 K HN 0.462 nan 8.250 nan 0.000 0.497 9 V N 3.466 123.373 119.914 -0.011 0.000 2.427 9 V HA -0.003 4.117 4.120 0.001 0.000 0.268 9 V C 1.782 177.854 176.094 -0.037 0.000 1.046 9 V CA 0.105 62.389 62.300 -0.026 0.000 0.970 9 V CB 0.806 32.656 31.823 0.045 0.000 1.001 9 V HN 0.729 nan 8.190 nan 0.000 0.476 10 E N 3.994 124.123 120.200 -0.117 0.000 2.047 10 E HA -0.066 4.284 4.350 0.001 0.000 0.191 10 E C -0.211 176.399 176.600 0.017 0.000 0.987 10 E CA 1.188 57.526 56.400 -0.103 0.000 0.799 10 E CB 0.311 29.886 29.700 -0.209 0.000 0.752 10 E HN 0.812 nan 8.360 nan 0.000 0.449 11 Y N -2.112 118.181 120.300 -0.013 0.000 2.592 11 Y HA 0.436 4.986 4.550 -0.001 0.000 0.334 11 Y C -1.053 174.815 175.900 -0.053 0.000 1.136 11 Y CA -1.518 56.568 58.100 -0.022 0.000 1.042 11 Y CB 0.592 39.034 38.460 -0.031 0.000 1.325 11 Y HN -0.162 nan 8.280 nan 0.000 0.457 12 T N 0.249 114.941 114.554 0.230 0.000 2.932 12 T HA 0.704 5.054 4.350 0.001 0.000 0.289 12 T C -1.186 173.411 174.700 -0.170 0.000 1.039 12 T CA -0.994 61.078 62.100 -0.048 0.000 1.024 12 T CB 2.413 71.231 68.868 -0.084 0.000 1.090 12 T HN 0.830 nan 8.240 nan 0.000 0.496 13 K N 1.351 121.452 120.400 -0.499 0.000 2.565 13 K HA 0.300 4.620 4.320 0.001 0.000 0.249 13 K C -1.994 174.392 176.600 -0.355 0.000 0.958 13 K CA -0.757 55.342 56.287 -0.313 0.000 0.806 13 K CB 2.096 34.505 32.500 -0.152 0.000 1.194 13 K HN 0.792 nan 8.250 nan 0.000 0.434 14 Y N 3.916 124.090 120.300 -0.209 0.000 2.308 14 Y HA 0.326 4.878 4.550 0.002 0.000 0.329 14 Y C -0.439 175.445 175.900 -0.027 0.000 1.111 14 Y CA -0.041 58.065 58.100 0.011 0.000 1.179 14 Y CB 0.871 39.440 38.460 0.182 0.000 1.201 14 Y HN 0.535 nan 8.280 nan 0.000 0.483 15 N N 4.196 122.784 118.700 -0.186 0.000 2.384 15 N HA 0.056 4.796 4.740 0.001 0.000 0.301 15 N C 0.331 175.759 175.510 -0.136 0.000 1.133 15 N CA -0.471 52.500 53.050 -0.133 0.000 0.853 15 N CB 1.358 39.739 38.487 -0.178 0.000 1.241 15 N HN 0.813 nan 8.380 nan 0.000 0.502 16 D N 0.690 121.071 120.400 -0.032 0.000 2.244 16 D HA -0.216 4.425 4.640 0.001 0.000 0.197 16 D C 0.355 176.639 176.300 -0.027 0.000 1.006 16 D CA 1.453 55.454 54.000 0.003 0.000 0.888 16 D CB 0.048 40.847 40.800 -0.003 0.000 0.912 16 D HN 0.662 nan 8.370 nan 0.000 0.452 17 D N -1.496 118.844 120.400 -0.099 0.000 2.325 17 D HA 0.010 4.651 4.640 0.001 0.000 0.225 17 D C 0.158 176.357 176.300 -0.169 0.000 1.096 17 D CA -0.027 53.924 54.000 -0.082 0.000 0.844 17 D CB -0.038 40.718 40.800 -0.073 0.000 0.925 17 D HN -0.025 nan 8.370 nan 0.000 0.513 18 D N -0.522 119.652 120.400 -0.377 0.000 3.077 18 D HA -0.157 4.484 4.640 0.001 0.000 0.212 18 D C -0.030 175.646 176.300 -1.040 0.000 1.125 18 D CA 1.506 55.026 54.000 -0.800 0.000 0.970 18 D CB -1.784 38.740 40.800 -0.460 0.000 1.110 18 D HN 0.593 nan 8.370 nan 0.000 0.419 19 T N -2.655 111.528 114.554 -0.619 0.000 2.912 19 T HA 0.640 4.991 4.350 0.001 0.000 0.280 19 T C -0.196 174.375 174.700 -0.215 0.000 0.989 19 T CA -0.763 61.112 62.100 -0.374 0.000 0.995 19 T CB 1.997 70.790 68.868 -0.126 0.000 1.077 19 T HN 0.014 nan 8.240 nan 0.000 0.531 20 F N 0.270 120.104 119.950 -0.194 0.000 2.520 20 F HA 0.591 5.117 4.527 -0.001 0.000 0.322 20 F C -0.115 175.768 175.800 0.138 0.000 1.103 20 F CA -0.423 57.541 58.000 -0.060 0.000 0.926 20 F CB 2.402 41.373 39.000 -0.049 0.000 1.154 20 F HN 0.731 nan 8.300 nan 0.000 0.453 21 T N 4.904 119.377 114.554 -0.135 0.000 2.829 21 T HA 0.621 4.971 4.350 0.001 0.000 0.280 21 T C -1.549 173.100 174.700 -0.086 0.000 0.999 21 T CA -0.535 61.580 62.100 0.025 0.000 0.983 21 T CB 1.613 70.512 68.868 0.051 0.000 0.968 21 T HN 0.464 nan 8.240 nan 0.000 0.446 22 V N 3.739 123.680 119.914 0.045 0.000 2.760 22 V HA 0.713 4.833 4.120 0.001 0.000 0.309 22 V C -1.173 174.816 176.094 -0.176 0.000 1.077 22 V CA -0.907 61.372 62.300 -0.035 0.000 0.910 22 V CB 1.977 33.847 31.823 0.079 0.000 1.008 22 V HN 0.801 nan 8.190 nan 0.000 0.424 23 K N 5.317 125.486 120.400 -0.385 0.000 2.414 23 K HA 0.656 4.976 4.320 0.001 0.000 0.251 23 K C -1.565 174.825 176.600 -0.351 0.000 1.037 23 K CA -0.326 55.659 56.287 -0.503 0.000 0.980 23 K CB 1.406 33.257 32.500 -1.082 0.000 1.280 23 K HN 0.529 nan 8.250 nan 0.000 0.451 24 V N 4.733 124.492 119.914 -0.258 0.000 2.394 24 V HA 0.433 4.553 4.120 0.001 0.000 0.282 24 V C 1.226 177.217 176.094 -0.171 0.000 1.031 24 V CA 0.609 62.789 62.300 -0.200 0.000 0.881 24 V CB 0.755 32.449 31.823 -0.216 0.000 0.982 24 V HN 1.087 nan 8.190 nan 0.000 0.451 25 G N 4.852 113.571 108.800 -0.135 0.000 2.952 25 G HA2 -0.385 3.575 3.960 0.001 0.000 0.346 25 G HA3 -0.385 3.575 3.960 0.001 0.000 0.346 25 G C 0.734 175.573 174.900 -0.102 0.000 1.191 25 G CA 0.968 46.005 45.100 -0.104 0.000 0.961 25 G HN 0.933 nan 8.290 nan 0.000 0.588 26 D N 0.076 120.420 120.400 -0.093 0.000 2.500 26 D HA 0.142 4.782 4.640 0.001 0.000 0.218 26 D C 0.392 176.648 176.300 -0.072 0.000 1.140 26 D CA 0.151 54.108 54.000 -0.071 0.000 0.830 26 D CB 0.344 41.116 40.800 -0.047 0.000 1.055 26 D HN 0.446 nan 8.370 nan 0.000 0.512 27 K N 1.130 121.470 120.400 -0.099 0.000 2.123 27 K HA 0.390 4.711 4.320 0.001 0.000 0.259 27 K C -0.477 176.049 176.600 -0.123 0.000 0.960 27 K CA -0.489 55.742 56.287 -0.094 0.000 0.872 27 K CB 2.418 34.849 32.500 -0.115 0.000 1.079 27 K HN 0.096 nan 8.250 nan 0.000 0.440 28 E N 3.728 123.881 120.200 -0.079 0.000 2.437 28 E HA 0.244 4.594 4.350 0.001 0.000 0.238 28 E C -0.949 175.652 176.600 0.003 0.000 0.969 28 E CA -0.269 56.090 56.400 -0.069 0.000 0.759 28 E CB 0.344 30.035 29.700 -0.016 0.000 1.283 28 E HN 0.426 nan 8.360 nan 0.000 0.416 29 L N 3.075 124.283 121.223 -0.025 0.000 2.751 29 L HA 0.690 5.031 4.340 0.001 0.000 0.241 29 L C -0.181 176.875 176.870 0.311 0.000 1.146 29 L CA -1.089 53.795 54.840 0.073 0.000 0.879 29 L CB 0.516 42.503 42.059 -0.120 0.000 1.687 29 L HN 0.548 nan 8.230 nan 0.000 0.527 30 F N -2.252 117.880 119.950 0.303 0.000 2.693 30 F HA 0.700 5.227 4.527 0.000 0.000 0.309 30 F C -0.719 175.174 175.800 0.155 0.000 1.129 30 F CA -0.679 57.486 58.000 0.274 0.000 0.948 30 F CB 1.487 40.540 39.000 0.087 0.000 1.315 30 F HN 0.386 nan 8.300 nan 0.000 0.447 31 T N 0.077 114.493 114.554 -0.230 0.000 2.887 31 T HA 0.406 4.757 4.350 0.001 0.000 0.292 31 T C -0.478 174.140 174.700 -0.136 0.000 1.087 31 T CA -0.207 61.495 62.100 -0.663 0.000 1.009 31 T CB 1.602 69.834 68.868 -1.061 0.000 1.203 31 T HN 0.989 nan 8.240 nan 0.000 0.518 32 N N 0.652 119.270 118.700 -0.137 0.000 2.171 32 N HA 0.065 4.805 4.740 0.001 0.000 0.212 32 N C -0.411 175.125 175.510 0.043 0.000 1.184 32 N CA -0.533 52.524 53.050 0.013 0.000 0.888 32 N CB 0.462 39.024 38.487 0.125 0.000 1.038 32 N HN 0.376 nan 8.380 nan 0.000 0.517 33 R N 1.019 121.511 120.500 -0.013 0.000 2.220 33 R HA 0.091 4.431 4.340 0.001 0.000 0.340 33 R C 0.088 176.457 176.300 0.115 0.000 1.076 33 R CA -0.516 55.648 56.100 0.106 0.000 0.920 33 R CB -0.083 30.220 30.300 0.005 0.000 1.062 33 R HN 0.200 nan 8.270 nan 0.000 0.469 34 W N 1.707 122.973 121.300 -0.056 0.000 2.359 34 W HA -0.134 4.525 4.660 -0.001 0.000 0.275 34 W C 1.465 177.935 176.519 -0.081 0.000 1.217 34 W CA 0.418 57.729 57.345 -0.057 0.000 1.196 34 W CB -0.599 28.848 29.460 -0.021 0.000 1.129 34 W HN 0.540 nan 8.180 nan 0.000 0.566 35 N N 0.137 118.917 118.700 0.134 0.000 2.188 35 N HA -0.092 4.648 4.740 0.001 0.000 0.184 35 N C 1.700 177.206 175.510 -0.007 0.000 1.018 35 N CA 1.239 54.320 53.050 0.050 0.000 0.858 35 N CB -0.669 37.844 38.487 0.044 0.000 0.989 35 N HN 0.252 nan 8.380 nan 0.000 0.426 36 L N 1.656 122.866 121.223 -0.022 0.000 2.291 36 L HA -0.124 4.217 4.340 0.001 0.000 0.214 36 L C 2.395 179.182 176.870 -0.138 0.000 1.120 36 L CA 0.561 55.396 54.840 -0.008 0.000 0.799 36 L CB -0.306 41.775 42.059 0.036 0.000 0.925 36 L HN 0.168 nan 8.230 nan 0.000 0.446 37 Q N 0.147 119.741 119.800 -0.343 0.000 2.012 37 Q HA -0.278 4.062 4.340 0.001 0.000 0.211 37 Q C 2.375 178.121 176.000 -0.423 0.000 1.009 37 Q CA 2.352 57.715 55.803 -0.734 0.000 0.866 37 Q CB -0.618 27.732 28.738 -0.647 0.000 0.945 37 Q HN 0.631 nan 8.270 nan 0.000 0.414 38 S N 1.405 116.979 115.700 -0.210 0.000 2.368 38 S HA -0.132 4.338 4.470 0.001 0.000 0.225 38 S C 2.134 176.673 174.600 -0.102 0.000 1.030 38 S CA 1.035 59.164 58.200 -0.118 0.000 0.999 38 S CB -0.726 62.426 63.200 -0.079 0.000 0.844 38 S HN 0.232 nan 8.310 nan 0.000 0.459 39 L N 1.077 122.221 121.223 -0.132 0.000 1.956 39 L HA -0.146 4.195 4.340 0.001 0.000 0.216 39 L C 2.714 179.541 176.870 -0.072 0.000 1.073 39 L CA 1.623 56.327 54.840 -0.227 0.000 0.762 39 L CB -0.972 40.916 42.059 -0.286 0.000 0.889 39 L HN 0.276 nan 8.230 nan 0.000 0.433 40 L N -0.625 120.683 121.223 0.141 0.000 2.043 40 L HA -0.263 4.077 4.340 0.001 0.000 0.212 40 L C 2.570 179.598 176.870 0.263 0.000 1.075 40 L CA 1.002 56.039 54.840 0.328 0.000 0.752 40 L CB -0.569 41.768 42.059 0.463 0.000 0.891 40 L HN 0.243 nan 8.230 nan 0.000 0.432 41 L N -1.032 120.321 121.223 0.216 0.000 2.265 41 L HA -0.157 4.183 4.340 0.001 0.000 0.215 41 L C 2.416 179.354 176.870 0.114 0.000 1.117 41 L CA 1.487 56.452 54.840 0.207 0.000 0.782 41 L CB -0.258 41.926 42.059 0.208 0.000 0.914 41 L HN 0.114 nan 8.230 nan 0.000 0.441 42 S N -0.860 114.874 115.700 0.057 0.000 2.425 42 S HA 0.079 4.550 4.470 0.001 0.000 0.225 42 S C 1.984 176.608 174.600 0.041 0.000 1.024 42 S CA 0.748 58.958 58.200 0.016 0.000 0.951 42 S CB -0.151 63.016 63.200 -0.055 0.000 0.796 42 S HN 0.609 nan 8.310 nan 0.000 0.498 43 A N 0.994 123.867 122.820 0.088 0.000 2.016 43 A HA 0.022 4.342 4.320 0.001 0.000 0.217 43 A C 1.975 179.638 177.584 0.133 0.000 1.162 43 A CA 0.757 52.887 52.037 0.154 0.000 0.662 43 A CB -0.395 18.809 19.000 0.340 0.000 0.812 43 A HN 0.481 nan 8.150 nan 0.000 0.450 44 Q N -0.483 119.399 119.800 0.136 0.000 2.230 44 Q HA -0.003 4.338 4.340 0.001 0.000 0.202 44 Q C 1.603 177.653 176.000 0.084 0.000 0.963 44 Q CA 1.064 56.936 55.803 0.114 0.000 0.866 44 Q CB -0.070 28.753 28.738 0.143 0.000 0.931 44 Q HN 0.733 nan 8.270 nan 0.000 0.452 45 I N -0.233 120.382 120.570 0.074 0.000 2.867 45 I HA -0.100 4.071 4.170 0.001 0.000 0.265 45 I C 1.964 178.107 176.117 0.043 0.000 1.162 45 I CA 1.175 62.509 61.300 0.055 0.000 1.471 45 I CB 0.163 38.191 38.000 0.047 0.000 1.123 45 I HN 0.221 nan 8.210 nan 0.000 0.440 46 T N -2.730 111.850 114.554 0.044 0.000 3.037 46 T HA 0.298 4.648 4.350 0.001 0.000 0.251 46 T C 1.514 176.237 174.700 0.040 0.000 1.079 46 T CA 0.627 62.748 62.100 0.036 0.000 1.067 46 T CB 0.800 69.687 68.868 0.031 0.000 0.948 46 T HN 0.433 nan 8.240 nan 0.000 0.496 47 G N 1.283 110.113 108.800 0.049 0.000 2.192 47 G HA2 -0.190 3.771 3.960 0.001 0.000 0.193 47 G HA3 -0.190 3.771 3.960 0.001 0.000 0.193 47 G C 0.126 175.055 174.900 0.047 0.000 0.999 47 G CA -0.197 44.929 45.100 0.043 0.000 0.659 47 G HN 0.503 nan 8.290 nan 0.000 0.503 48 M N 1.125 120.766 119.600 0.069 0.000 2.233 48 M HA 0.256 4.737 4.480 0.001 0.000 0.307 48 M C 0.605 176.939 176.300 0.057 0.000 1.026 48 M CA 1.217 56.566 55.300 0.080 0.000 1.109 48 M CB 0.073 32.760 32.600 0.145 0.000 1.463 48 M HN 0.099 nan 8.290 nan 0.000 0.436 49 T N 2.174 116.751 114.554 0.038 0.000 2.758 49 T HA 0.517 4.868 4.350 0.001 0.000 0.285 49 T C -0.764 173.920 174.700 -0.026 0.000 0.981 49 T CA -0.752 61.347 62.100 -0.001 0.000 0.965 49 T CB 0.730 69.592 68.868 -0.009 0.000 0.927 49 T HN 0.529 nan 8.240 nan 0.000 0.448 50 V N 2.382 122.254 119.914 -0.071 0.000 2.581 50 V HA 0.806 4.927 4.120 0.001 0.000 0.303 50 V C -0.211 175.771 176.094 -0.186 0.000 1.041 50 V CA -0.464 61.730 62.300 -0.176 0.000 0.907 50 V CB 1.969 33.651 31.823 -0.235 0.000 0.994 50 V HN 0.725 nan 8.190 nan 0.000 0.442 51 T N 6.766 121.193 114.554 -0.212 0.000 2.771 51 T HA 0.616 4.967 4.350 0.001 0.000 0.281 51 T C -0.216 174.360 174.700 -0.207 0.000 0.982 51 T CA 0.005 62.001 62.100 -0.174 0.000 0.978 51 T CB 0.755 69.547 68.868 -0.126 0.000 0.930 51 T HN 0.661 nan 8.240 nan 0.000 0.447 52 I N 4.125 124.562 120.570 -0.221 0.000 2.328 52 I HA 0.304 4.474 4.170 0.001 0.000 0.287 52 I C 0.196 176.215 176.117 -0.162 0.000 1.012 52 I CA -0.650 60.496 61.300 -0.256 0.000 1.195 52 I CB 0.946 38.639 38.000 -0.511 0.000 1.350 52 I HN 0.328 nan 8.210 nan 0.000 0.464 53 K N 4.606 124.957 120.400 -0.082 0.000 2.211 53 K HA 0.645 4.965 4.320 0.001 0.000 0.275 53 K C -0.286 176.304 176.600 -0.017 0.000 1.024 53 K CA -0.370 55.888 56.287 -0.048 0.000 0.887 53 K CB 1.806 34.289 32.500 -0.028 0.000 1.084 53 K HN 0.495 nan 8.250 nan 0.000 0.463 54 T N 1.075 115.611 114.554 -0.029 0.000 2.827 54 T HA 0.170 4.521 4.350 0.001 0.000 0.328 54 T C -0.275 174.414 174.700 -0.017 0.000 1.598 54 T CA -0.685 61.407 62.100 -0.013 0.000 1.043 54 T CB 1.104 69.968 68.868 -0.007 0.000 1.447 54 T HN 0.640 nan 8.240 nan 0.000 0.491 55 N N 1.195 119.893 118.700 -0.003 0.000 2.220 55 N HA 0.201 4.942 4.740 0.001 0.000 0.182 55 N C 1.579 177.108 175.510 0.033 0.000 1.023 55 N CA 0.762 53.822 53.050 0.016 0.000 0.856 55 N CB -0.029 38.473 38.487 0.026 0.000 0.997 55 N HN 0.682 nan 8.380 nan 0.000 0.429 56 A N 0.568 123.389 122.820 0.002 0.000 2.088 56 A HA -0.027 4.294 4.320 0.001 0.000 0.218 56 A C 0.718 178.132 177.584 -0.284 0.000 1.420 56 A CA 0.145 52.137 52.037 -0.074 0.000 1.371 56 A CB -1.370 17.542 19.000 -0.146 0.000 0.788 56 A HN 0.529 nan 8.150 nan 0.000 0.575 57 c N 1.925 120.490 118.600 -0.058 0.000 3.837 57 c HA 0.318 4.889 4.570 0.001 0.000 0.585 57 c C 0.602 174.692 174.090 -0.001 0.000 1.112 57 c CA -0.097 56.191 56.329 -0.069 0.000 1.153 57 c CB -2.887 39.605 42.510 -0.029 0.000 1.405 57 c HN 0.785 nan 8.230 nan 0.000 0.646 58 H N -0.850 118.224 119.070 0.007 0.000 2.985 58 H HA 0.484 5.041 4.556 0.001 0.000 0.360 58 H C -0.510 174.835 175.328 0.028 0.000 1.221 58 H CA -1.069 54.987 56.048 0.012 0.000 1.121 58 H CB -0.062 29.712 29.762 0.021 0.000 1.854 58 H HN 0.017 nan 8.280 nan 0.000 0.551 59 N N 0.457 119.257 118.700 0.166 0.000 2.412 59 N HA 0.226 4.967 4.740 0.001 0.000 0.258 59 N C 1.202 176.833 175.510 0.201 0.000 1.236 59 N CA 1.930 55.051 53.050 0.119 0.000 0.882 59 N CB 0.819 39.365 38.487 0.097 0.000 1.066 59 N HN 1.086 nan 8.380 nan 0.000 0.465 60 G N 0.877 109.763 108.800 0.143 0.000 2.176 60 G HA2 -0.216 3.745 3.960 0.001 0.000 0.253 60 G HA3 -0.216 3.745 3.960 0.001 0.000 0.253 60 G C 0.558 175.592 174.900 0.224 0.000 0.979 60 G CA 0.094 45.325 45.100 0.218 0.000 0.641 60 G HN 0.864 nan 8.290 nan 0.000 0.530 61 G N 0.207 108.918 108.800 -0.149 0.000 2.544 61 G HA2 0.630 4.590 3.960 0.001 0.000 0.242 61 G HA3 0.630 4.590 3.960 0.001 0.000 0.242 61 G C 0.711 175.541 174.900 -0.117 0.000 1.247 61 G CA 0.597 45.478 45.100 -0.365 0.000 0.840 61 G HN 1.199 nan 8.290 nan 0.000 0.578 62 G N -0.700 107.941 108.800 -0.266 0.000 2.502 62 G HA2 0.737 4.698 3.960 0.001 0.000 0.305 62 G HA3 0.737 4.698 3.960 0.001 0.000 0.305 62 G C -0.887 173.822 174.900 -0.318 0.000 1.190 62 G CA -0.588 43.969 45.100 -0.905 0.000 0.933 62 G HN 1.068 nan 8.290 nan 0.000 0.503 63 F N -1.937 117.707 119.950 -0.511 0.000 2.668 63 F HA 0.783 5.310 4.527 -0.001 0.000 0.309 63 F C 0.148 175.842 175.800 -0.178 0.000 1.117 63 F CA -1.111 56.730 58.000 -0.265 0.000 0.951 63 F CB 1.636 40.512 39.000 -0.207 0.000 1.323 63 F HN 0.357 nan 8.300 nan 0.000 0.451 64 S N -0.810 114.841 115.700 -0.081 0.000 3.171 64 S HA 0.245 4.716 4.470 0.001 0.000 0.258 64 S C -0.338 174.260 174.600 -0.003 0.000 1.083 64 S CA -0.052 58.065 58.200 -0.139 0.000 0.801 64 S CB -0.002 63.145 63.200 -0.088 0.000 0.831 64 S HN 0.708 nan 8.310 nan 0.000 0.462 65 E N 1.279 121.522 120.200 0.072 0.000 2.249 65 E HA 0.532 4.883 4.350 0.001 0.000 0.280 65 E C -1.358 175.297 176.600 0.092 0.000 1.016 65 E CA -0.267 56.170 56.400 0.062 0.000 0.830 65 E CB 2.027 31.743 29.700 0.028 0.000 1.081 65 E HN 0.018 nan 8.360 nan 0.000 0.395 66 V N 3.996 123.922 119.914 0.019 0.000 2.777 66 V HA 0.337 4.458 4.120 0.001 0.000 0.306 66 V C -0.857 175.051 176.094 -0.309 0.000 1.112 66 V CA -0.606 61.617 62.300 -0.129 0.000 0.917 66 V CB 1.907 33.680 31.823 -0.083 0.000 1.018 66 V HN 0.551 nan 8.190 nan 0.000 0.426 67 I N 4.507 124.852 120.570 -0.375 0.000 2.404 67 I HA 0.504 4.674 4.170 0.001 0.000 0.293 67 I C -1.106 174.742 176.117 -0.449 0.000 0.992 67 I CA -0.239 60.874 61.300 -0.312 0.000 1.149 67 I CB 1.670 39.580 38.000 -0.149 0.000 1.315 67 I HN 0.412 nan 8.210 nan 0.000 0.446 68 F N 5.991 125.951 119.950 0.018 0.000 2.334 68 F HA 0.512 5.042 4.527 0.005 0.000 0.367 68 F C 0.621 176.427 175.800 0.010 0.000 1.115 68 F CA -0.528 57.482 58.000 0.017 0.000 1.116 68 F CB 0.497 39.510 39.000 0.023 0.000 1.230 68 F HN 0.296 nan 8.300 nan 0.000 0.484 69 R N 0.000 120.560 120.500 0.100 0.000 2.786 69 R HA 0.000 4.340 4.340 0.001 0.000 0.208 69 R CA 0.000 56.140 56.100 0.067 0.000 0.921 69 R CB 0.000 30.312 30.300 0.020 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535