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 3mb2_1_H DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLAVIDL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.144 177.300 -0.260 0.000 1.155 1 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 1 P CB 0.000 31.474 31.700 -0.377 0.000 0.726 2 M N 1.602 121.096 119.600 -0.176 0.000 2.393 2 M HA 0.563 5.043 4.480 0.001 0.000 0.299 2 M C -1.961 174.299 176.300 -0.066 0.000 1.103 2 M CA -0.897 54.328 55.300 -0.125 0.000 0.910 2 M CB 2.064 34.633 32.600 -0.052 0.000 1.659 2 M HN 0.472 nan 8.290 nan 0.000 0.445 3 L N 4.238 125.432 121.223 -0.048 0.000 2.349 3 L HA 0.555 4.895 4.340 0.001 0.000 0.278 3 L C -1.249 175.640 176.870 0.031 0.000 0.996 3 L CA -0.295 54.585 54.840 0.067 0.000 0.825 3 L CB 1.939 44.079 42.059 0.136 0.000 1.243 3 L HN 0.843 nan 8.230 nan 0.000 0.412 4 E N 3.437 123.655 120.200 0.030 0.000 2.166 4 E HA 0.464 4.814 4.350 0.001 0.000 0.275 4 E C -1.185 175.335 176.600 -0.133 0.000 0.941 4 E CA -0.593 55.739 56.400 -0.113 0.000 0.784 4 E CB 2.678 32.308 29.700 -0.117 0.000 1.115 4 E HN 0.310 nan 8.360 nan 0.000 0.399 5 V N 4.079 123.835 119.914 -0.263 0.000 2.448 5 V HA 0.409 4.529 4.120 0.001 0.000 0.295 5 V C -0.877 174.994 176.094 -0.373 0.000 1.025 5 V CA -0.768 61.432 62.300 -0.168 0.000 0.859 5 V CB 0.649 32.426 31.823 -0.077 0.000 0.988 5 V HN 0.539 nan 8.190 nan 0.000 0.431 6 F N 4.542 124.522 119.950 0.050 0.000 2.449 6 F HA 0.602 5.129 4.527 0.000 0.000 0.342 6 F C -0.475 175.369 175.800 0.073 0.000 1.127 6 F CA -0.597 57.433 58.000 0.049 0.000 0.975 6 F CB 1.458 40.471 39.000 0.022 0.000 1.146 6 F HN 0.527 nan 8.300 nan 0.000 0.444 7 Y N 2.098 122.458 120.300 0.099 0.000 2.462 7 Y HA 0.689 5.240 4.550 0.001 0.000 0.346 7 Y C -0.886 175.039 175.900 0.042 0.000 0.976 7 Y CA -0.768 57.353 58.100 0.036 0.000 1.044 7 Y CB 2.029 40.468 38.460 -0.035 0.000 1.230 7 Y HN 0.510 nan 8.280 nan 0.000 0.455 8 S N 3.556 118.659 115.700 -0.994 0.000 2.572 8 S HA 0.885 5.355 4.470 0.001 0.000 0.274 8 S C -0.799 173.209 174.600 -0.987 0.000 1.150 8 S CA 0.254 58.019 58.200 -0.725 0.000 0.944 8 S CB 1.028 64.046 63.200 -0.303 0.000 1.071 8 S HN 1.469 nan 8.310 nan 0.000 0.479 9 G N 2.434 110.902 108.800 -0.553 0.000 2.342 9 G HA2 0.332 4.293 3.960 0.001 0.000 0.297 9 G HA3 0.332 4.293 3.960 0.001 0.000 0.297 9 G C -1.044 173.875 174.900 0.031 0.000 1.313 9 G CA -0.544 44.426 45.100 -0.217 0.000 0.830 9 G HN 0.494 nan 8.290 nan 0.000 0.506 10 D N -0.196 120.238 120.400 0.056 0.000 2.348 10 D HA 0.073 4.713 4.640 0.001 0.000 0.211 10 D C 1.267 177.620 176.300 0.088 0.000 0.998 10 D CA 0.497 54.532 54.000 0.057 0.000 0.873 10 D CB 0.237 41.055 40.800 0.031 0.000 0.925 10 D HN 0.503 nan 8.370 nan 0.000 0.524 11 R N 0.895 121.482 120.500 0.145 0.000 2.547 11 R HA 0.361 4.702 4.340 0.001 0.000 0.280 11 R C -2.812 173.553 176.300 0.108 0.000 1.630 11 R CA -1.221 54.943 56.100 0.107 0.000 1.470 11 R CB 0.718 31.058 30.300 0.065 0.000 1.178 11 R HN -0.184 nan 8.270 nan 0.000 0.591 12 P HA 0.245 nan 4.420 nan 0.000 0.272 12 P C -2.415 174.793 177.300 -0.153 0.000 1.240 12 P CA -0.970 62.103 63.100 -0.044 0.000 0.791 12 P CB 0.087 31.828 31.700 0.068 0.000 0.978 13 P HA 0.217 nan 4.420 nan 0.000 0.286 13 P C -0.665 176.574 177.300 -0.101 0.000 1.261 13 P CA -0.351 62.640 63.100 -0.183 0.000 0.821 13 P CB 0.314 31.868 31.700 -0.243 0.000 1.013 14 D N 0.984 121.345 120.400 -0.065 0.000 2.371 14 D HA 0.075 4.716 4.640 0.001 0.000 0.242 14 D C 1.064 177.345 176.300 -0.033 0.000 1.218 14 D CA -0.402 53.575 54.000 -0.038 0.000 0.945 14 D CB 0.532 41.318 40.800 -0.024 0.000 1.137 14 D HN 0.152 nan 8.370 nan 0.000 0.464 15 R N -0.721 119.768 120.500 -0.019 0.000 2.117 15 R HA -0.137 4.204 4.340 0.001 0.000 0.243 15 R C 2.106 178.404 176.300 -0.003 0.000 1.143 15 R CA 1.849 57.943 56.100 -0.010 0.000 0.968 15 R CB -0.662 29.635 30.300 -0.005 0.000 0.863 15 R HN 0.558 nan 8.270 nan 0.000 0.444 16 T N -0.194 114.357 114.554 -0.004 0.000 2.737 16 T HA -0.103 4.247 4.350 0.001 0.000 0.265 16 T C 1.770 176.476 174.700 0.009 0.000 1.038 16 T CA 1.199 63.301 62.100 0.002 0.000 1.144 16 T CB -0.046 68.822 68.868 -0.001 0.000 0.866 16 T HN 0.106 nan 8.240 nan 0.000 0.434 17 R N 0.719 121.219 120.500 -0.000 0.000 2.120 17 R HA 0.065 4.406 4.340 0.001 0.000 0.234 17 R C 2.324 178.646 176.300 0.036 0.000 1.123 17 R CA 1.335 57.438 56.100 0.006 0.000 0.975 17 R CB 0.034 30.315 30.300 -0.031 0.000 0.866 17 R HN 0.311 nan 8.270 nan 0.000 0.446 18 K N -0.513 119.900 120.400 0.021 0.000 2.103 18 K HA -0.067 4.253 4.320 0.001 0.000 0.204 18 K C 1.983 178.656 176.600 0.120 0.000 1.052 18 K CA 0.862 57.188 56.287 0.065 0.000 0.945 18 K CB 0.100 32.609 32.500 0.014 0.000 0.722 18 K HN 0.166 nan 8.250 nan 0.000 0.443 19 Q N 0.231 120.069 119.800 0.063 0.000 2.230 19 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 19 Q C 2.128 178.153 176.000 0.042 0.000 0.963 19 Q CA 1.090 56.921 55.803 0.047 0.000 0.866 19 Q CB -0.057 28.694 28.738 0.021 0.000 0.931 19 Q HN 0.289 nan 8.270 nan 0.000 0.452 20 A N 0.597 123.449 122.820 0.053 0.000 1.877 20 A HA -0.180 4.140 4.320 0.001 0.000 0.216 20 A C 1.913 179.533 177.584 0.060 0.000 1.186 20 A CA 1.217 53.281 52.037 0.045 0.000 0.620 20 A CB -0.873 18.156 19.000 0.049 0.000 0.822 20 A HN 0.369 nan 8.150 nan 0.000 0.443 21 F N 1.144 121.086 119.950 -0.015 0.000 2.161 21 F HA -0.104 4.423 4.527 0.000 0.000 0.300 21 F C 2.416 178.218 175.800 0.004 0.000 1.089 21 F CA 1.241 59.236 58.000 -0.009 0.000 1.282 21 F CB -0.388 38.601 39.000 -0.019 0.000 1.010 21 F HN 0.239 nan 8.300 nan 0.000 0.485 22 A N 0.266 123.056 122.820 -0.049 0.000 1.898 22 A HA 0.043 4.363 4.320 0.001 0.000 0.216 22 A C 2.384 179.866 177.584 -0.171 0.000 1.181 22 A CA 1.532 53.489 52.037 -0.133 0.000 0.620 22 A CB -1.477 17.528 19.000 0.008 0.000 0.819 22 A HN 0.490 nan 8.150 nan 0.000 0.442 23 A N -0.559 122.198 122.820 -0.105 0.000 1.929 23 A HA -0.074 4.247 4.320 0.001 0.000 0.216 23 A C 1.913 179.430 177.584 -0.111 0.000 1.176 23 A CA 1.630 53.617 52.037 -0.082 0.000 0.628 23 A CB -0.429 18.545 19.000 -0.043 0.000 0.816 23 A HN 0.584 nan 8.150 nan 0.000 0.444 24 E N -0.160 119.948 120.200 -0.154 0.000 2.077 24 E HA -0.124 4.226 4.350 0.001 0.000 0.193 24 E C 2.156 178.626 176.600 -0.217 0.000 0.989 24 E CA 1.138 57.442 56.400 -0.160 0.000 0.800 24 E CB -0.226 29.381 29.700 -0.154 0.000 0.746 24 E HN 0.589 nan 8.360 nan 0.000 0.452 25 A N 0.384 122.975 122.820 -0.382 0.000 1.898 25 A HA -0.192 4.129 4.320 0.001 0.000 0.216 25 A C 2.275 179.864 177.584 0.008 0.000 1.181 25 A CA 1.942 53.809 52.037 -0.285 0.000 0.620 25 A CB -0.646 18.076 19.000 -0.463 0.000 0.819 25 A HN 0.393 nan 8.150 nan 0.000 0.442 26 S N -0.098 115.582 115.700 -0.033 0.000 2.414 26 S HA 0.161 4.631 4.470 0.001 0.000 0.227 26 S C 2.081 176.710 174.600 0.049 0.000 1.022 26 S CA 1.087 59.314 58.200 0.044 0.000 0.958 26 S CB -0.560 62.630 63.200 -0.016 0.000 0.797 26 S HN 0.846 nan 8.310 nan 0.000 0.493 27 A N 1.963 124.780 122.820 -0.006 0.000 1.940 27 A HA 0.076 4.396 4.320 0.001 0.000 0.219 27 A C 2.174 179.753 177.584 -0.007 0.000 1.176 27 A CA 1.427 53.459 52.037 -0.008 0.000 0.631 27 A CB -0.814 18.169 19.000 -0.027 0.000 0.814 27 A HN 0.594 nan 8.150 nan 0.000 0.446 28 I N -2.066 118.485 120.570 -0.032 0.000 2.202 28 I HA -0.223 3.947 4.170 0.001 0.000 0.242 28 I C 2.250 178.304 176.117 -0.105 0.000 1.091 28 I CA 1.301 62.545 61.300 -0.093 0.000 1.368 28 I CB -0.352 37.552 38.000 -0.160 0.000 1.058 28 I HN 0.332 nan 8.210 nan 0.000 0.410 29 F N 0.775 120.694 119.950 -0.052 0.000 2.126 29 F HA -0.306 4.221 4.527 0.000 0.000 0.299 29 F C 2.786 178.569 175.800 -0.029 0.000 1.096 29 F CA 1.936 59.914 58.000 -0.037 0.000 1.255 29 F CB -0.376 38.600 39.000 -0.040 0.000 0.997 29 F HN 0.132 nan 8.300 nan 0.000 0.479 30 Q N 0.449 120.333 119.800 0.139 0.000 2.079 30 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 30 Q C 2.435 178.456 176.000 0.035 0.000 0.974 30 Q CA 1.341 57.187 55.803 0.072 0.000 0.840 30 Q CB -0.164 28.599 28.738 0.043 0.000 0.898 30 Q HN 0.319 nan 8.270 nan 0.000 0.430 31 R N -0.461 120.046 120.500 0.012 0.000 2.081 31 R HA -0.113 4.228 4.340 0.001 0.000 0.235 31 R C 1.947 178.239 176.300 -0.013 0.000 1.131 31 R CA 1.621 57.717 56.100 -0.007 0.000 0.960 31 R CB 0.083 30.369 30.300 -0.023 0.000 0.856 31 R HN 0.224 nan 8.270 nan 0.000 0.436 32 V N 0.791 120.689 119.914 -0.028 0.000 2.575 32 V HA -0.056 4.065 4.120 0.001 0.000 0.242 32 V C 1.893 177.983 176.094 -0.007 0.000 1.045 32 V CA 1.531 63.807 62.300 -0.040 0.000 1.065 32 V CB 0.103 31.866 31.823 -0.100 0.000 0.717 32 V HN 0.521 nan 8.190 nan 0.000 0.467 33 I N -2.700 117.889 120.570 0.030 0.000 4.240 33 I HA 0.627 4.797 4.170 0.001 0.000 0.331 33 I C 1.229 177.384 176.117 0.064 0.000 1.381 33 I CA 0.570 61.906 61.300 0.060 0.000 1.136 33 I CB 0.594 38.656 38.000 0.103 0.000 1.137 33 I HN 0.287 nan 8.210 nan 0.000 0.411 34 G N 1.895 110.728 108.800 0.055 0.000 2.153 34 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 34 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 34 G C 0.262 175.191 174.900 0.048 0.000 0.994 34 G CA 0.477 45.602 45.100 0.042 0.000 0.698 34 G HN 0.475 nan 8.290 nan 0.000 0.521 35 T N 2.736 117.337 114.554 0.078 0.000 2.822 35 T HA 0.358 4.708 4.350 0.001 0.000 0.288 35 T C -1.683 173.031 174.700 0.022 0.000 0.991 35 T CA 0.164 62.293 62.100 0.048 0.000 1.176 35 T CB 0.961 69.866 68.868 0.062 0.000 0.951 35 T HN 0.230 nan 8.240 nan 0.000 0.526 36 P HA 0.167 nan 4.420 nan 0.000 0.269 36 P C -2.263 175.029 177.300 -0.013 0.000 1.209 36 P CA -1.424 61.673 63.100 -0.004 0.000 0.776 36 P CB -0.286 31.409 31.700 -0.008 0.000 0.876 37 P HA -0.004 nan 4.420 nan 0.000 0.266 37 P C 0.858 178.143 177.300 -0.025 0.000 1.195 37 P CA 0.853 63.943 63.100 -0.016 0.000 0.768 37 P CB 0.216 31.909 31.700 -0.012 0.000 0.838 38 G N 2.899 111.680 108.800 -0.033 0.000 2.179 38 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 38 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 38 G C 1.076 175.946 174.900 -0.050 0.000 0.977 38 G CA -0.084 44.994 45.100 -0.037 0.000 0.641 38 G HN 0.566 nan 8.290 nan 0.000 0.533 39 R N -0.985 119.478 120.500 -0.062 0.000 2.254 39 R HA 0.261 4.601 4.340 0.001 0.000 0.193 39 R C 1.152 177.378 176.300 -0.124 0.000 0.929 39 R CA -0.043 56.011 56.100 -0.078 0.000 1.038 39 R CB 0.121 30.381 30.300 -0.065 0.000 1.009 39 R HN 0.482 nan 8.270 nan 0.000 0.512 40 L N 3.459 124.581 121.223 -0.168 0.000 2.584 40 L HA -0.034 4.306 4.340 0.001 0.000 0.272 40 L C -0.204 176.559 176.870 -0.178 0.000 1.195 40 L CA 0.602 55.282 54.840 -0.266 0.000 0.920 40 L CB 0.475 42.348 42.059 -0.309 0.000 1.173 40 L HN -0.029 nan 8.230 nan 0.000 0.489 41 Q N 5.940 125.636 119.800 -0.173 0.000 2.361 41 Q HA 0.298 4.638 4.340 0.001 0.000 0.250 41 Q C -0.813 175.127 176.000 -0.101 0.000 1.023 41 Q CA -0.247 55.490 55.803 -0.110 0.000 0.915 41 Q CB 1.180 29.865 28.738 -0.088 0.000 1.238 41 Q HN 0.622 nan 8.270 nan 0.000 0.451 42 L N 3.878 125.058 121.223 -0.071 0.000 2.322 42 L HA 0.584 4.924 4.340 0.001 0.000 0.281 42 L C -1.186 175.667 176.870 -0.029 0.000 1.014 42 L CA -0.388 54.429 54.840 -0.037 0.000 0.815 42 L CB 1.165 43.215 42.059 -0.015 0.000 1.247 42 L HN 0.489 nan 8.230 nan 0.000 0.421 43 I N 6.377 126.923 120.570 -0.039 0.000 2.468 43 I HA 0.390 4.561 4.170 0.001 0.000 0.284 43 I C -0.753 175.296 176.117 -0.112 0.000 1.038 43 I CA -0.152 61.104 61.300 -0.072 0.000 1.083 43 I CB 1.618 39.560 38.000 -0.096 0.000 1.223 43 I HN 0.478 nan 8.210 nan 0.000 0.443 44 I N 5.704 126.228 120.570 -0.076 0.000 2.331 44 I HA 0.323 4.494 4.170 0.001 0.000 0.292 44 I C -0.056 175.991 176.117 -0.118 0.000 0.998 44 I CA -0.277 60.962 61.300 -0.100 0.000 1.267 44 I CB 1.280 39.254 38.000 -0.042 0.000 1.386 44 I HN 0.578 nan 8.210 nan 0.000 0.476 45 Q N 6.261 125.956 119.800 -0.176 0.000 2.333 45 Q HA 0.449 4.790 4.340 0.001 0.000 0.268 45 Q C -1.343 174.687 176.000 0.049 0.000 1.007 45 Q CA -0.967 54.793 55.803 -0.073 0.000 0.810 45 Q CB 1.705 30.389 28.738 -0.090 0.000 1.264 45 Q HN 0.495 nan 8.270 nan 0.000 0.452 46 I N 4.385 125.002 120.570 0.078 0.000 2.301 46 I HA 0.156 4.326 4.170 0.001 0.000 0.292 46 I C -0.460 175.731 176.117 0.124 0.000 1.046 46 I CA -0.154 61.234 61.300 0.148 0.000 1.282 46 I CB 1.257 39.331 38.000 0.123 0.000 1.409 46 I HN 0.334 nan 8.210 nan 0.000 0.484 47 V N 5.961 125.950 119.914 0.124 0.000 2.407 47 V HA 0.365 4.486 4.120 0.001 0.000 0.278 47 V C 0.562 176.675 176.094 0.031 0.000 1.037 47 V CA -0.698 61.650 62.300 0.081 0.000 0.900 47 V CB 1.460 33.336 31.823 0.088 0.000 0.983 47 V HN 0.840 nan 8.190 nan 0.000 0.459 48 S N 6.320 122.037 115.700 0.028 0.000 2.576 48 S HA 0.273 4.743 4.470 0.001 0.000 0.276 48 S C -1.501 173.091 174.600 -0.014 0.000 1.339 48 S CA -0.855 57.352 58.200 0.012 0.000 1.039 48 S CB 1.221 64.432 63.200 0.018 0.000 0.902 48 S HN 0.558 nan 8.310 nan 0.000 0.516 49 P HA -0.081 nan 4.420 nan 0.000 0.220 49 P C 1.171 178.453 177.300 -0.030 0.000 1.148 49 P CA 0.991 64.067 63.100 -0.042 0.000 0.803 49 P CB 0.002 31.679 31.700 -0.039 0.000 0.782 50 E N -0.290 119.899 120.200 -0.017 0.000 2.265 50 E HA -0.143 4.208 4.350 0.001 0.000 0.196 50 E C 0.505 177.096 176.600 -0.014 0.000 0.996 50 E CA 0.680 57.072 56.400 -0.013 0.000 0.832 50 E CB -0.280 29.416 29.700 -0.006 0.000 0.756 50 E HN 0.137 nan 8.360 nan 0.000 0.491 51 N N 0.421 119.112 118.700 -0.015 0.000 2.380 51 N HA 0.104 4.844 4.740 0.001 0.000 0.255 51 N C -0.978 174.515 175.510 -0.028 0.000 1.158 51 N CA 0.166 53.207 53.050 -0.015 0.000 0.878 51 N CB 1.357 39.842 38.487 -0.003 0.000 1.138 51 N HN -0.052 nan 8.380 nan 0.000 0.509 52 T N -0.304 114.228 114.554 -0.036 0.000 2.812 52 T HA 0.227 4.577 4.350 0.001 0.000 0.294 52 T C 1.071 175.745 174.700 -0.044 0.000 1.159 52 T CA -0.516 61.555 62.100 -0.049 0.000 1.008 52 T CB 1.869 70.701 68.868 -0.060 0.000 1.289 52 T HN -0.170 nan 8.240 nan 0.000 0.514 53 L N 1.946 123.140 121.223 -0.048 0.000 2.187 53 L HA 0.055 4.395 4.340 0.001 0.000 0.213 53 L C 2.397 179.246 176.870 -0.036 0.000 1.100 53 L CA 2.098 56.914 54.840 -0.040 0.000 0.765 53 L CB -0.738 41.297 42.059 -0.041 0.000 0.904 53 L HN 0.829 nan 8.230 nan 0.000 0.437 54 A N -1.642 121.153 122.820 -0.041 0.000 2.125 54 A HA -0.150 4.171 4.320 0.001 0.000 0.219 54 A C 2.340 179.907 177.584 -0.028 0.000 1.156 54 A CA 1.296 53.311 52.037 -0.037 0.000 0.671 54 A CB -0.977 17.995 19.000 -0.046 0.000 0.794 54 A HN 0.275 nan 8.150 nan 0.000 0.459 55 V N -0.213 119.685 119.914 -0.027 0.000 3.026 55 V HA -0.212 3.909 4.120 0.001 0.000 0.265 55 V C 2.053 178.137 176.094 -0.017 0.000 1.121 55 V CA 1.716 64.004 62.300 -0.020 0.000 1.142 55 V CB -0.605 31.206 31.823 -0.019 0.000 0.730 55 V HN 0.622 nan 8.190 nan 0.000 0.503 56 I N 0.775 121.334 120.570 -0.018 0.000 2.179 56 I HA -0.107 4.063 4.170 0.001 0.000 0.242 56 I C 0.632 176.742 176.117 -0.013 0.000 1.088 56 I CA 1.661 62.952 61.300 -0.015 0.000 1.357 56 I CB -0.017 37.974 38.000 -0.016 0.000 1.051 56 I HN 0.582 nan 8.210 nan 0.000 0.409 57 D N -0.186 120.206 120.400 -0.013 0.000 2.788 57 D HA 0.348 4.988 4.640 0.001 0.000 0.247 57 D C -0.894 175.400 176.300 -0.011 0.000 1.236 57 D CA -0.529 53.465 54.000 -0.011 0.000 0.898 57 D CB 1.857 42.651 40.800 -0.009 0.000 1.401 57 D HN -0.200 nan 8.370 nan 0.000 0.549 58 L N 0.000 121.217 121.223 -0.010 0.000 2.949 58 L HA 0.000 4.340 4.340 0.001 0.000 0.249 58 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 58 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 58 L HN 0.000 nan 8.230 nan 0.000 0.502