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 3ej7_1_E DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLP 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 0.000 177.379 177.300 0.131 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.737 31.700 0.061 0.000 0.726 2 M N 0.849 120.535 119.600 0.144 0.000 2.327 2 M HA 0.564 5.061 4.480 0.028 0.000 0.298 2 M C -0.993 175.445 176.300 0.231 0.000 1.065 2 M CA -0.049 55.398 55.300 0.244 0.000 0.916 2 M CB 2.007 34.716 32.600 0.182 0.000 1.630 2 M HN 0.162 nan 8.290 nan 0.000 0.442 3 I N 1.501 122.259 120.570 0.313 0.000 2.545 3 I HA 0.754 4.941 4.170 0.028 0.000 0.292 3 I C -0.465 175.875 176.117 0.371 0.000 1.040 3 I CA -0.665 60.819 61.300 0.305 0.000 1.068 3 I CB 2.271 40.446 38.000 0.292 0.000 1.251 3 I HN 0.794 nan 8.210 nan 0.000 0.424 4 S N 3.980 119.837 115.700 0.260 0.000 2.568 4 S HA 0.678 5.164 4.470 0.028 0.000 0.293 4 S C -1.022 173.677 174.600 0.166 0.000 1.089 4 S CA -0.752 57.529 58.200 0.136 0.000 0.945 4 S CB 2.082 65.338 63.200 0.093 0.000 1.077 4 S HN 0.791 nan 8.310 nan 0.000 0.485 5 C N 2.114 121.456 119.300 0.069 0.000 2.442 5 C HA 0.612 5.088 4.460 0.028 0.000 0.335 5 C C -1.221 173.798 174.990 0.047 0.000 1.134 5 C CA -0.431 58.655 59.018 0.113 0.000 1.344 5 C CB -0.660 27.218 27.740 0.231 0.000 1.956 5 C HN 1.010 nan 8.230 nan 0.000 0.438 6 D N 6.582 127.038 120.400 0.092 0.000 2.280 6 D HA 0.667 5.323 4.640 0.028 0.000 0.243 6 D C 0.132 176.542 176.300 0.183 0.000 1.129 6 D CA 0.382 54.480 54.000 0.164 0.000 0.848 6 D CB 0.991 41.912 40.800 0.203 0.000 1.107 6 D HN 0.819 nan 8.370 nan 0.000 0.471 7 M N 0.100 119.742 119.600 0.071 0.000 2.773 7 M HA 0.728 5.225 4.480 0.028 0.000 0.270 7 M C -1.441 174.568 176.300 -0.485 0.000 1.238 7 M CA -1.291 53.819 55.300 -0.318 0.000 0.832 7 M CB 1.455 33.947 32.600 -0.180 0.000 1.672 7 M HN 0.233 nan 8.290 nan 0.000 0.480 8 A N 0.944 123.340 122.820 -0.707 0.000 2.466 8 A HA 0.474 4.811 4.320 0.028 0.000 0.238 8 A C -0.900 176.566 177.584 -0.196 0.000 1.074 8 A CA -0.024 51.740 52.037 -0.454 0.000 0.774 8 A CB -0.247 18.544 19.000 -0.347 0.000 1.015 8 A HN 0.632 nan 8.150 nan 0.000 0.498 9 Y N 0.080 120.361 120.300 -0.031 0.000 2.652 9 Y HA 0.302 4.865 4.550 0.021 0.000 0.344 9 Y C 1.722 177.607 175.900 -0.024 0.000 1.254 9 Y CA 1.597 59.692 58.100 -0.008 0.000 1.480 9 Y CB 0.396 38.865 38.460 0.016 0.000 1.345 9 Y HN 1.149 nan 8.280 nan 0.000 0.617 10 G N 0.517 109.421 108.800 0.174 0.000 2.296 10 G HA2 -0.188 3.789 3.960 0.028 0.000 0.188 10 G HA3 -0.188 3.789 3.960 0.028 0.000 0.188 10 G C 0.056 174.986 174.900 0.049 0.000 1.000 10 G CA -0.843 44.308 45.100 0.086 0.000 0.672 10 G HN 0.463 nan 8.290 nan 0.000 0.483 11 R N 2.376 122.903 120.500 0.044 0.000 2.537 11 R HA 0.517 4.874 4.340 0.028 0.000 0.280 11 R C 1.335 177.655 176.300 0.033 0.000 1.058 11 R CA 0.644 56.762 56.100 0.029 0.000 1.057 11 R CB 0.332 30.646 30.300 0.024 0.000 0.973 11 R HN 0.495 nan 8.270 nan 0.000 0.438 12 T N -1.060 113.508 114.554 0.024 0.000 2.813 12 T HA 0.070 4.436 4.350 0.028 0.000 0.297 12 T C 0.613 175.327 174.700 0.024 0.000 1.036 12 T CA -0.721 61.392 62.100 0.021 0.000 1.044 12 T CB 0.682 69.559 68.868 0.015 0.000 0.993 12 T HN 0.412 nan 8.240 nan 0.000 0.535 13 D N -0.023 120.389 120.400 0.021 0.000 2.144 13 D HA -0.092 4.565 4.640 0.028 0.000 0.199 13 D C 1.905 178.217 176.300 0.021 0.000 0.984 13 D CA 1.266 55.279 54.000 0.022 0.000 0.834 13 D CB -0.248 40.562 40.800 0.017 0.000 0.955 13 D HN 0.823 nan 8.370 nan 0.000 0.465 14 E N 0.326 120.535 120.200 0.015 0.000 2.058 14 E HA -0.224 4.142 4.350 0.028 0.000 0.194 14 E C 1.984 178.593 176.600 0.014 0.000 0.997 14 E CA 1.023 57.431 56.400 0.012 0.000 0.801 14 E CB 0.074 29.779 29.700 0.008 0.000 0.746 14 E HN 0.366 nan 8.360 nan 0.000 0.450 15 Q N -0.033 119.777 119.800 0.016 0.000 2.124 15 Q HA -0.155 4.201 4.340 0.028 0.000 0.202 15 Q C 2.120 178.138 176.000 0.030 0.000 0.977 15 Q CA 1.257 57.070 55.803 0.018 0.000 0.850 15 Q CB 0.032 28.780 28.738 0.016 0.000 0.901 15 Q HN 0.156 nan 8.270 nan 0.000 0.429 16 K N 0.287 120.713 120.400 0.043 0.000 2.103 16 K HA -0.077 4.260 4.320 0.028 0.000 0.204 16 K C 2.097 178.744 176.600 0.078 0.000 1.052 16 K CA 0.750 57.081 56.287 0.074 0.000 0.945 16 K CB -0.011 32.528 32.500 0.065 0.000 0.722 16 K HN 0.105 nan 8.250 nan 0.000 0.443 17 R N 0.640 121.167 120.500 0.044 0.000 2.073 17 R HA -0.097 4.259 4.340 0.028 0.000 0.234 17 R C 2.442 178.747 176.300 0.007 0.000 1.134 17 R CA 1.364 57.481 56.100 0.028 0.000 0.952 17 R CB -0.436 29.874 30.300 0.016 0.000 0.850 17 R HN 0.173 nan 8.270 nan 0.000 0.433 18 A N 1.299 124.121 122.820 0.002 0.000 1.908 18 A HA -0.181 4.156 4.320 0.028 0.000 0.218 18 A C 2.099 179.662 177.584 -0.035 0.000 1.181 18 A CA 1.193 53.221 52.037 -0.015 0.000 0.627 18 A CB -0.507 18.487 19.000 -0.010 0.000 0.818 18 A HN 0.237 nan 8.150 nan 0.000 0.445 19 L N 0.811 122.023 121.223 -0.018 0.000 1.994 19 L HA -0.163 4.194 4.340 0.028 0.000 0.208 19 L C 2.857 179.616 176.870 -0.185 0.000 1.071 19 L CA 2.947 57.758 54.840 -0.048 0.000 0.745 19 L CB -0.735 41.354 42.059 0.050 0.000 0.892 19 L HN 0.519 nan 8.230 nan 0.000 0.431 20 S N -0.445 115.173 115.700 -0.137 0.000 2.368 20 S HA -0.143 4.344 4.470 0.028 0.000 0.225 20 S C 2.136 176.582 174.600 -0.257 0.000 1.030 20 S CA 0.937 58.941 58.200 -0.326 0.000 0.999 20 S CB -1.190 62.038 63.200 0.047 0.000 0.844 20 S HN 0.522 nan 8.310 nan 0.000 0.459 21 A N 2.204 124.948 122.820 -0.126 0.000 1.877 21 A HA 0.184 4.520 4.320 0.028 0.000 0.216 21 A C 2.451 179.968 177.584 -0.112 0.000 1.186 21 A CA 1.726 53.705 52.037 -0.096 0.000 0.620 21 A CB -1.855 17.113 19.000 -0.053 0.000 0.822 21 A HN 0.662 nan 8.150 nan 0.000 0.443 22 G N -0.363 108.368 108.800 -0.114 0.000 2.446 22 G HA2 -0.129 3.847 3.960 0.028 0.000 0.217 22 G HA3 -0.129 3.847 3.960 0.028 0.000 0.217 22 G C 1.392 176.209 174.900 -0.139 0.000 1.168 22 G CA 1.246 46.283 45.100 -0.105 0.000 0.771 22 G HN 0.330 nan 8.290 nan 0.000 0.551 23 L N -0.103 120.985 121.223 -0.224 0.000 2.017 23 L HA 0.060 4.417 4.340 0.028 0.000 0.208 23 L C 2.841 179.580 176.870 -0.219 0.000 1.073 23 L CA 0.998 55.677 54.840 -0.269 0.000 0.745 23 L CB -1.097 40.661 42.059 -0.501 0.000 0.894 23 L HN 0.103 nan 8.230 nan 0.000 0.432 24 L N -0.757 120.326 121.223 -0.233 0.000 2.083 24 L HA -0.181 4.175 4.340 0.028 0.000 0.209 24 L C 2.745 179.563 176.870 -0.087 0.000 1.083 24 L CA 1.513 56.268 54.840 -0.141 0.000 0.752 24 L CB -0.753 41.235 42.059 -0.117 0.000 0.899 24 L HN 0.265 nan 8.230 nan 0.000 0.433 25 R N -0.381 120.067 120.500 -0.086 0.000 2.070 25 R HA -0.157 4.200 4.340 0.028 0.000 0.233 25 R C 2.341 178.612 176.300 -0.050 0.000 1.137 25 R CA 2.037 58.103 56.100 -0.057 0.000 0.945 25 R CB -0.382 29.886 30.300 -0.054 0.000 0.845 25 R HN 0.343 nan 8.270 nan 0.000 0.430 26 V N -0.570 119.308 119.914 -0.059 0.000 2.427 26 V HA -0.132 4.004 4.120 0.028 0.000 0.248 26 V C 2.003 178.075 176.094 -0.038 0.000 1.051 26 V CA 1.475 63.748 62.300 -0.045 0.000 1.048 26 V CB -0.413 31.382 31.823 -0.045 0.000 0.666 26 V HN 0.191 nan 8.190 nan 0.000 0.456 27 I N 1.248 121.791 120.570 -0.046 0.000 2.252 27 I HA -0.132 4.055 4.170 0.028 0.000 0.245 27 I C 2.937 179.043 176.117 -0.018 0.000 1.102 27 I CA 2.031 63.313 61.300 -0.029 0.000 1.385 27 I CB -0.817 37.165 38.000 -0.030 0.000 1.064 27 I HN 0.436 nan 8.210 nan 0.000 0.414 28 S N -0.052 115.634 115.700 -0.023 0.000 2.359 28 S HA -0.265 4.221 4.470 0.028 0.000 0.224 28 S C 2.215 176.807 174.600 -0.012 0.000 1.035 28 S CA 1.743 59.935 58.200 -0.014 0.000 1.018 28 S CB -0.344 62.846 63.200 -0.017 0.000 0.876 28 S HN 0.478 nan 8.310 nan 0.000 0.448 29 E N 0.710 120.901 120.200 -0.016 0.000 2.106 29 E HA -0.066 4.301 4.350 0.028 0.000 0.192 29 E C 2.158 178.753 176.600 -0.010 0.000 0.984 29 E CA 1.125 57.517 56.400 -0.013 0.000 0.806 29 E CB -0.430 29.260 29.700 -0.016 0.000 0.750 29 E HN 0.572 nan 8.360 nan 0.000 0.458 30 A N 0.426 123.239 122.820 -0.011 0.000 1.898 30 A HA -0.143 4.194 4.320 0.028 0.000 0.216 30 A C 2.351 179.933 177.584 -0.003 0.000 1.181 30 A CA 2.460 54.492 52.037 -0.007 0.000 0.620 30 A CB -0.768 18.227 19.000 -0.008 0.000 0.819 30 A HN 0.439 nan 8.150 nan 0.000 0.442 31 T N -5.191 109.362 114.554 -0.002 0.000 3.044 31 T HA 0.402 4.769 4.350 0.028 0.000 0.250 31 T C 1.469 176.171 174.700 0.003 0.000 1.081 31 T CA 1.114 63.215 62.100 0.002 0.000 1.040 31 T CB 0.197 69.069 68.868 0.006 0.000 0.962 31 T HN 1.707 nan 8.240 nan 0.000 0.506 32 G N 0.976 109.776 108.800 0.001 0.000 2.184 32 G HA2 -0.268 3.709 3.960 0.028 0.000 0.264 32 G HA3 -0.268 3.709 3.960 0.028 0.000 0.264 32 G C -0.131 174.771 174.900 0.003 0.000 0.975 32 G CA 0.314 45.414 45.100 0.001 0.000 0.642 32 G HN 0.770 nan 8.290 nan 0.000 0.536 33 E N 1.746 121.949 120.200 0.005 0.000 2.283 33 E HA 0.512 4.879 4.350 0.028 0.000 0.278 33 E C -1.669 174.935 176.600 0.007 0.000 1.027 33 E CA -1.936 54.470 56.400 0.009 0.000 0.843 33 E CB 1.155 30.863 29.700 0.014 0.000 1.062 33 E HN 0.209 nan 8.360 nan 0.000 0.401 34 P HA -0.001 nan 4.420 nan 0.000 0.269 34 P C -0.066 177.239 177.300 0.010 0.000 1.215 34 P CA 0.103 63.208 63.100 0.008 0.000 0.780 34 P CB 0.748 32.454 31.700 0.011 0.000 0.898 35 R N 1.146 121.648 120.500 0.004 0.000 2.133 35 R HA -0.204 4.152 4.340 0.028 0.000 0.247 35 R C 1.718 178.029 176.300 0.017 0.000 1.151 35 R CA 1.842 57.943 56.100 0.002 0.000 0.971 35 R CB -0.424 29.871 30.300 -0.008 0.000 0.866 35 R HN 0.540 nan 8.270 nan 0.000 0.447 36 E N 0.077 120.290 120.200 0.022 0.000 2.409 36 E HA -0.092 4.275 4.350 0.028 0.000 0.198 36 E C 0.704 177.334 176.600 0.049 0.000 1.024 36 E CA 0.653 57.074 56.400 0.034 0.000 0.861 36 E CB -0.020 29.698 29.700 0.029 0.000 0.788 36 E HN 0.239 nan 8.360 nan 0.000 0.521 37 N N -0.095 118.632 118.700 0.045 0.000 2.314 37 N HA 0.139 4.896 4.740 0.028 0.000 0.200 37 N C -0.671 174.886 175.510 0.077 0.000 1.135 37 N CA 0.214 53.297 53.050 0.055 0.000 0.835 37 N CB 0.443 38.953 38.487 0.038 0.000 0.989 37 N HN 0.140 nan 8.380 nan 0.000 0.478 38 I N 0.777 121.398 120.570 0.086 0.000 2.420 38 I HA 0.210 4.397 4.170 0.028 0.000 0.282 38 I C -0.579 175.634 176.117 0.160 0.000 1.019 38 I CA -0.953 60.411 61.300 0.106 0.000 1.130 38 I CB 0.967 38.996 38.000 0.049 0.000 1.262 38 I HN -0.116 nan 8.210 nan 0.000 0.454 39 F N 7.591 127.586 119.950 0.075 0.000 2.429 39 F HA 0.448 4.992 4.527 0.027 0.000 0.348 39 F C -0.903 175.013 175.800 0.194 0.000 1.109 39 F CA 0.045 58.105 58.000 0.101 0.000 1.232 39 F CB 0.632 39.670 39.000 0.063 0.000 1.157 39 F HN 0.307 nan 8.300 nan 0.000 0.564 40 F N 6.939 126.399 119.950 -0.817 0.000 2.569 40 F HA 0.638 5.181 4.527 0.026 0.000 0.312 40 F C -1.936 173.410 175.800 -0.758 0.000 1.109 40 F CA -1.165 56.510 58.000 -0.541 0.000 0.919 40 F CB 1.431 40.273 39.000 -0.264 0.000 1.211 40 F HN 0.360 nan 8.300 nan 0.000 0.446 41 V N 7.568 126.906 119.914 -0.960 0.000 2.709 41 V HA 0.613 4.750 4.120 0.028 0.000 0.308 41 V C -1.165 174.406 176.094 -0.872 0.000 1.062 41 V CA -0.639 61.204 62.300 -0.762 0.000 0.901 41 V CB 2.021 33.753 31.823 -0.151 0.000 1.003 41 V HN 0.697 nan 8.190 nan 0.000 0.425 42 I N 6.758 126.921 120.570 -0.679 0.000 2.359 42 I HA 0.588 4.775 4.170 0.028 0.000 0.294 42 I C 0.044 176.051 176.117 -0.183 0.000 0.987 42 I CA -0.542 60.525 61.300 -0.389 0.000 1.225 42 I CB 1.565 39.405 38.000 -0.268 0.000 1.366 42 I HN 0.485 nan 8.210 nan 0.000 0.466 43 R N 5.634 126.073 120.500 -0.101 0.000 2.409 43 R HA 0.463 4.820 4.340 0.028 0.000 0.313 43 R C -1.009 175.266 176.300 -0.041 0.000 0.953 43 R CA -0.679 55.390 56.100 -0.053 0.000 0.849 43 R CB 1.901 32.185 30.300 -0.026 0.000 1.171 43 R HN 0.582 nan 8.270 nan 0.000 0.458 44 E N 0.751 120.884 120.200 -0.111 0.000 2.212 44 E HA 0.644 5.011 4.350 0.028 0.000 0.270 44 E C -0.184 176.127 176.600 -0.482 0.000 0.956 44 E CA -0.876 55.342 56.400 -0.302 0.000 0.825 44 E CB 2.209 31.643 29.700 -0.443 0.000 1.167 44 E HN 0.661 nan 8.360 nan 0.000 0.400 45 G N 0.241 108.753 108.800 -0.481 0.000 2.684 45 G HA2 0.416 4.392 3.960 0.028 0.000 0.290 45 G HA3 0.416 4.392 3.960 0.028 0.000 0.290 45 G C -0.780 174.074 174.900 -0.077 0.000 1.425 45 G CA -0.725 44.222 45.100 -0.255 0.000 0.822 45 G HN 0.477 nan 8.290 nan 0.000 0.482 46 S N -0.768 115.067 115.700 0.225 0.000 2.645 46 S HA 0.524 5.011 4.470 0.028 0.000 0.266 46 S C 1.787 176.573 174.600 0.311 0.000 1.258 46 S CA 0.415 58.813 58.200 0.329 0.000 0.990 46 S CB 1.248 64.643 63.200 0.325 0.000 0.967 46 S HN 1.551 nan 8.310 nan 0.000 0.556 47 G N 0.547 109.489 108.800 0.237 0.000 2.469 47 G HA2 -0.232 3.744 3.960 0.028 0.000 0.219 47 G HA3 -0.232 3.744 3.960 0.028 0.000 0.219 47 G C 1.155 176.221 174.900 0.276 0.000 1.150 47 G CA 1.019 46.254 45.100 0.226 0.000 0.763 47 G HN 0.724 nan 8.290 nan 0.000 0.561 48 I N 1.350 122.055 120.570 0.225 0.000 2.423 48 I HA -0.121 4.065 4.170 0.028 0.000 0.254 48 I C 1.629 177.935 176.117 0.316 0.000 1.151 48 I CA 1.018 62.465 61.300 0.244 0.000 1.421 48 I CB -0.138 37.923 38.000 0.102 0.000 1.079 48 I HN 0.026 nan 8.210 nan 0.000 0.431 49 N N -0.295 118.518 118.700 0.190 0.000 2.461 49 N HA 0.035 4.792 4.740 0.028 0.000 0.188 49 N C -0.547 174.787 175.510 -0.293 0.000 1.134 49 N CA 0.438 53.468 53.050 -0.033 0.000 0.878 49 N CB -0.029 38.378 38.487 -0.134 0.000 0.972 49 N HN 0.214 nan 8.380 nan 0.000 0.456 50 F N -0.180 119.776 119.950 0.009 0.000 2.482 50 F HA 0.428 4.971 4.527 0.026 0.000 0.331 50 F C -0.004 175.713 175.800 -0.139 0.000 1.115 50 F CA -0.995 56.972 58.000 -0.055 0.000 0.955 50 F CB 1.756 40.736 39.000 -0.034 0.000 1.136 50 F HN -0.393 nan 8.300 nan 0.000 0.452 51 V N 3.009 122.887 119.914 -0.060 0.000 2.407 51 V HA 0.432 4.569 4.120 0.028 0.000 0.291 51 V C -0.648 175.420 176.094 -0.043 0.000 1.018 51 V CA -0.810 61.388 62.300 -0.169 0.000 0.842 51 V CB 1.411 33.027 31.823 -0.345 0.000 0.996 51 V HN 0.718 nan 8.190 nan 0.000 0.426 52 E N 2.706 122.909 120.200 0.005 0.000 2.248 52 E HA 0.542 4.909 4.350 0.028 0.000 0.267 52 E C -0.486 176.147 176.600 0.056 0.000 0.877 52 E CA -1.013 55.378 56.400 -0.016 0.000 0.759 52 E CB 1.684 31.412 29.700 0.046 0.000 1.182 52 E HN 0.872 nan 8.360 nan 0.000 0.418 53 H N 1.207 120.278 119.070 0.002 0.000 2.776 53 H HA -0.216 4.354 4.556 0.025 0.000 0.300 53 H C 0.994 176.323 175.328 0.002 0.000 1.161 53 H CA 1.067 57.117 56.048 0.003 0.000 1.147 53 H CB -1.476 28.289 29.762 0.006 0.000 1.366 53 H HN 1.048 nan 8.280 nan 0.000 0.397 54 G N -1.165 107.665 108.800 0.050 0.000 2.148 54 G HA2 -0.302 3.675 3.960 0.028 0.000 0.254 54 G HA3 -0.302 3.675 3.960 0.028 0.000 0.254 54 G C -0.122 174.802 174.900 0.040 0.000 0.981 54 G CA 0.453 45.572 45.100 0.031 0.000 0.670 54 G HN 0.491 nan 8.290 nan 0.000 0.528 55 E N 0.143 120.374 120.200 0.052 0.000 2.272 55 E HA 0.357 4.723 4.350 0.028 0.000 0.269 55 E C -0.179 176.461 176.600 0.066 0.000 0.877 55 E CA -0.785 55.665 56.400 0.083 0.000 0.755 55 E CB 0.903 30.661 29.700 0.097 0.000 1.192 55 E HN 0.470 nan 8.360 nan 0.000 0.422 56 H N 1.594 120.703 119.070 0.065 0.000 2.790 56 H HA 0.156 4.720 4.556 0.014 0.000 0.358 56 H C 0.381 175.760 175.328 0.085 0.000 1.103 56 H CA 0.311 56.406 56.048 0.077 0.000 1.426 56 H CB 0.989 30.788 29.762 0.061 0.000 1.424 56 H HN 0.222 nan 8.280 nan 0.000 0.599 57 L N 4.027 125.374 121.223 0.208 0.000 2.395 57 L HA 0.179 4.536 4.340 0.028 0.000 0.269 57 L C -1.652 175.298 176.870 0.132 0.000 1.133 57 L CA -1.860 53.066 54.840 0.144 0.000 0.812 57 L CB 0.545 42.675 42.059 0.117 0.000 1.125 57 L HN 0.437 nan 8.230 nan 0.000 0.452 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P CA 0.000 63.143 63.100 0.072 0.000 0.800 58 P CB 0.000 31.729 31.700 0.049 0.000 0.726