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 3dom_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARARKGALVQ CDPSIKALIL QIDAKMSDIV LEELDDTHLL VNPSKVEFVK DATA SEQUENCE HELNRLLS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N 0.145 120.644 120.500 -0.002 0.000 2.670 3 R HA 0.735 4.684 4.340 -0.651 0.000 0.289 3 R C -0.821 175.478 176.300 -0.002 0.000 0.965 3 R CA 0.202 56.301 56.100 -0.002 0.000 0.899 3 R CB 1.978 32.276 30.300 -0.002 0.000 1.173 3 R HN 0.515 nan 8.270 nan 0.000 0.456 4 A N 3.526 126.345 122.820 -0.001 0.000 2.342 4 A HA 0.599 4.528 4.320 -0.651 0.000 0.323 4 A C -0.996 176.588 177.584 0.000 0.000 1.125 4 A CA -0.782 51.254 52.037 -0.001 0.000 0.785 4 A CB 1.006 20.005 19.000 -0.001 0.000 1.221 4 A HN 0.845 nan 8.150 nan 0.000 0.463 5 R N 2.447 122.948 120.500 0.001 0.000 2.575 5 R HA 0.460 4.410 4.340 -0.651 0.000 0.293 5 R C -1.222 175.080 176.300 0.004 0.000 0.983 5 R CA -0.679 55.422 56.100 0.002 0.000 0.887 5 R CB 1.324 31.625 30.300 0.002 0.000 1.184 5 R HN 0.608 nan 8.270 nan 0.000 0.445 6 K N 1.801 122.204 120.400 0.004 0.000 2.355 6 K HA 0.375 4.305 4.320 -0.651 0.000 0.270 6 K C 0.084 176.689 176.600 0.008 0.000 1.003 6 K CA 0.500 56.791 56.287 0.006 0.000 0.957 6 K CB 1.228 33.731 32.500 0.005 0.000 0.939 6 K HN 0.879 nan 8.250 nan 0.000 0.482 7 G N -0.280 108.527 108.800 0.012 0.000 2.489 7 G HA2 0.554 4.123 3.960 -0.651 0.000 0.305 7 G HA3 0.554 4.123 3.960 -0.651 0.000 0.305 7 G C -1.989 172.923 174.900 0.021 0.000 1.311 7 G CA -0.616 44.494 45.100 0.016 0.000 0.813 7 G HN 0.622 nan 8.290 nan 0.000 0.480 8 A N -0.534 122.302 122.820 0.026 0.000 2.343 8 A HA 0.740 4.669 4.320 -0.651 0.000 0.308 8 A C -1.160 176.448 177.584 0.040 0.000 1.092 8 A CA -0.531 51.525 52.037 0.031 0.000 0.751 8 A CB 1.627 20.646 19.000 0.033 0.000 1.203 8 A HN 1.562 nan 8.150 nan 0.000 0.452 9 L N 3.623 124.874 121.223 0.046 0.000 2.282 9 L HA 0.691 4.641 4.340 -0.651 0.000 0.288 9 L C -1.004 175.908 176.870 0.069 0.000 1.033 9 L CA -0.158 54.723 54.840 0.068 0.000 0.807 9 L CB 1.525 43.631 42.059 0.078 0.000 1.209 9 L HN 0.405 nan 8.230 nan 0.000 0.423 10 V N 5.423 125.377 119.914 0.067 0.000 2.417 10 V HA 0.458 4.187 4.120 -0.651 0.000 0.291 10 V C -0.384 175.705 176.094 -0.008 0.000 1.024 10 V CA -0.513 61.805 62.300 0.030 0.000 0.861 10 V CB 1.470 33.307 31.823 0.022 0.000 0.985 10 V HN 0.850 nan 8.190 nan 0.000 0.436 11 Q N 4.679 124.440 119.800 -0.066 0.000 2.327 11 Q HA 0.682 4.632 4.340 -0.651 0.000 0.270 11 Q C -0.943 174.954 176.000 -0.172 0.000 1.022 11 Q CA -0.417 55.247 55.803 -0.233 0.000 0.773 11 Q CB 1.731 30.354 28.738 -0.191 0.000 1.251 11 Q HN 1.010 nan 8.270 nan 0.000 0.457 12 C N 0.408 119.591 119.300 -0.194 0.000 3.311 12 C HA 0.577 4.647 4.460 -0.651 0.000 0.325 12 C C -0.379 174.549 174.990 -0.102 0.000 1.352 12 C CA -1.204 57.747 59.018 -0.111 0.000 1.308 12 C CB 0.769 28.468 27.740 -0.069 0.000 1.619 12 C HN 0.973 nan 8.230 nan 0.000 0.469 13 D N 1.507 121.867 120.400 -0.066 0.000 2.423 13 D HA 0.308 4.557 4.640 -0.651 0.000 0.238 13 D C -1.398 174.878 176.300 -0.040 0.000 1.142 13 D CA -0.631 53.340 54.000 -0.049 0.000 0.884 13 D CB 0.958 41.737 40.800 -0.035 0.000 1.199 13 D HN 0.396 nan 8.370 nan 0.000 0.438 14 P HA -0.218 nan 4.420 nan 0.000 0.217 14 P C 1.172 178.463 177.300 -0.016 0.000 1.148 14 P CA 1.540 64.629 63.100 -0.019 0.000 0.834 14 P CB -0.034 31.660 31.700 -0.010 0.000 0.783 15 S N -1.222 114.468 115.700 -0.017 0.000 2.368 15 S HA -0.140 3.940 4.470 -0.651 0.000 0.225 15 S C 1.873 176.464 174.600 -0.016 0.000 1.030 15 S CA 1.208 59.400 58.200 -0.014 0.000 0.999 15 S CB -1.293 61.898 63.200 -0.015 0.000 0.844 15 S HN -0.039 nan 8.310 nan 0.000 0.459 16 I N 1.982 122.539 120.570 -0.020 0.000 2.500 16 I HA 0.071 3.850 4.170 -0.651 0.000 0.252 16 I C 2.548 178.655 176.117 -0.016 0.000 1.142 16 I CA 0.909 62.196 61.300 -0.021 0.000 1.451 16 I CB -1.160 36.824 38.000 -0.027 0.000 1.093 16 I HN 0.386 nan 8.210 nan 0.000 0.430 17 K N 1.425 121.815 120.400 -0.017 0.000 2.113 17 K HA -0.176 3.753 4.320 -0.651 0.000 0.208 17 K C 2.095 178.695 176.600 -0.001 0.000 1.047 17 K CA 1.666 57.948 56.287 -0.009 0.000 0.928 17 K CB 0.073 32.567 32.500 -0.009 0.000 0.716 17 K HN 0.273 nan 8.250 nan 0.000 0.446 18 A N 0.775 123.594 122.820 -0.003 0.000 2.014 18 A HA -0.047 3.883 4.320 -0.651 0.000 0.218 18 A C 1.980 179.566 177.584 0.002 0.000 1.163 18 A CA 0.830 52.868 52.037 0.001 0.000 0.652 18 A CB -0.290 18.710 19.000 -0.000 0.000 0.808 18 A HN 0.251 nan 8.150 nan 0.000 0.449 19 L N -0.790 120.431 121.223 -0.002 0.000 2.044 19 L HA -0.114 3.835 4.340 -0.651 0.000 0.205 19 L C 2.431 179.303 176.870 0.004 0.000 1.075 19 L CA 1.051 55.888 54.840 -0.004 0.000 0.747 19 L CB -0.592 41.459 42.059 -0.014 0.000 0.903 19 L HN 0.341 nan 8.230 nan 0.000 0.435 20 I N 0.191 120.765 120.570 0.007 0.000 2.118 20 I HA -0.366 3.414 4.170 -0.651 0.000 0.241 20 I C 2.491 178.628 176.117 0.034 0.000 1.070 20 I CA 1.612 62.925 61.300 0.022 0.000 1.327 20 I CB -0.313 37.699 38.000 0.021 0.000 1.034 20 I HN 0.208 nan 8.210 nan 0.000 0.405 21 L N -0.163 121.076 121.223 0.026 0.000 2.127 21 L HA -0.254 3.695 4.340 -0.651 0.000 0.211 21 L C 2.558 179.446 176.870 0.030 0.000 1.089 21 L CA 1.405 56.261 54.840 0.028 0.000 0.757 21 L CB -0.605 41.467 42.059 0.021 0.000 0.899 21 L HN 0.396 nan 8.230 nan 0.000 0.434 22 Q N -0.247 119.568 119.800 0.025 0.000 2.137 22 Q HA -0.093 3.856 4.340 -0.651 0.000 0.198 22 Q C 2.319 178.342 176.000 0.038 0.000 0.960 22 Q CA 0.994 56.812 55.803 0.025 0.000 0.847 22 Q CB 0.031 28.779 28.738 0.016 0.000 0.915 22 Q HN 0.506 nan 8.270 nan 0.000 0.448 23 I N 1.151 121.747 120.570 0.044 0.000 2.226 23 I HA -0.275 3.505 4.170 -0.651 0.000 0.245 23 I C 2.045 178.228 176.117 0.109 0.000 1.100 23 I CA 1.371 62.716 61.300 0.075 0.000 1.374 23 I CB -0.165 37.876 38.000 0.068 0.000 1.057 23 I HN 0.180 nan 8.210 nan 0.000 0.413 24 D N 0.879 121.332 120.400 0.090 0.000 2.144 24 D HA -0.160 4.090 4.640 -0.651 0.000 0.200 24 D C 2.214 178.547 176.300 0.055 0.000 0.978 24 D CA 1.380 55.428 54.000 0.079 0.000 0.833 24 D CB 0.019 40.855 40.800 0.060 0.000 0.961 24 D HN 0.272 nan 8.370 nan 0.000 0.470 25 A N 0.386 123.232 122.820 0.045 0.000 1.927 25 A HA -0.282 3.647 4.320 -0.651 0.000 0.220 25 A C 2.065 179.670 177.584 0.035 0.000 1.185 25 A CA 2.278 54.335 52.037 0.033 0.000 0.639 25 A CB -0.501 18.516 19.000 0.028 0.000 0.820 25 A HN 0.373 nan 8.150 nan 0.000 0.451 26 K N -2.472 117.957 120.400 0.049 0.000 2.334 26 K HA 0.301 4.231 4.320 -0.651 0.000 0.195 26 K C 1.500 178.134 176.600 0.057 0.000 1.045 26 K CA 0.834 57.150 56.287 0.050 0.000 1.004 26 K CB 0.116 32.650 32.500 0.056 0.000 0.837 26 K HN 0.352 nan 8.250 nan 0.000 0.510 27 M N -0.150 119.494 119.600 0.074 0.000 2.491 27 M HA 0.031 4.121 4.480 -0.651 0.000 0.259 27 M C 0.886 177.186 176.300 0.000 0.000 1.163 27 M CA 0.619 55.949 55.300 0.049 0.000 1.109 27 M CB 0.662 33.326 32.600 0.106 0.000 1.353 27 M HN 0.216 nan 8.290 nan 0.000 0.500 28 S N -1.527 114.185 115.700 0.020 0.000 1.961 28 S HA -0.222 3.858 4.470 -0.651 0.000 0.239 28 S C 0.953 175.548 174.600 -0.008 0.000 1.051 28 S CA 1.357 59.559 58.200 0.004 0.000 1.476 28 S CB -1.851 61.345 63.200 -0.006 0.000 1.861 28 S HN 0.500 nan 8.310 nan 0.000 0.559 29 D N 0.545 120.926 120.400 -0.032 0.000 2.463 29 D HA 0.559 4.809 4.640 -0.651 0.000 0.224 29 D C 0.986 177.269 176.300 -0.027 0.000 1.174 29 D CA 0.169 54.144 54.000 -0.042 0.000 0.829 29 D CB -0.081 40.671 40.800 -0.080 0.000 0.993 29 D HN 0.692 nan 8.370 nan 0.000 0.497 30 I N -0.995 119.578 120.570 0.006 0.000 3.194 30 I HA 0.041 3.820 4.170 -0.651 0.000 0.271 30 I C 0.468 176.607 176.117 0.036 0.000 1.150 30 I CA 0.301 61.621 61.300 0.034 0.000 1.440 30 I CB 0.858 38.911 38.000 0.089 0.000 1.276 30 I HN -0.254 nan 8.210 nan 0.000 0.457 31 V N 2.965 122.899 119.914 0.034 0.000 2.364 31 V HA 0.178 3.908 4.120 -0.651 0.000 0.272 31 V C 1.043 177.150 176.094 0.022 0.000 1.036 31 V CA -0.161 62.158 62.300 0.031 0.000 0.880 31 V CB 1.435 33.278 31.823 0.034 0.000 0.991 31 V HN 0.235 nan 8.190 nan 0.000 0.460 32 L N 2.918 124.154 121.223 0.021 0.000 2.131 32 L HA 0.259 4.209 4.340 -0.651 0.000 0.206 32 L C 0.932 177.812 176.870 0.017 0.000 1.087 32 L CA 1.080 55.930 54.840 0.016 0.000 0.767 32 L CB 0.132 42.200 42.059 0.015 0.000 0.917 32 L HN 0.719 nan 8.230 nan 0.000 0.441 33 E N -0.345 119.868 120.200 0.022 0.000 2.431 33 E HA 0.057 4.017 4.350 -0.651 0.000 0.287 33 E C -1.371 175.247 176.600 0.029 0.000 1.032 33 E CA -0.409 56.004 56.400 0.021 0.000 0.839 33 E CB 1.469 31.180 29.700 0.018 0.000 1.218 33 E HN 0.042 nan 8.360 nan 0.000 0.424 34 E N 5.285 125.501 120.200 0.027 0.000 2.089 34 E HA 0.196 4.155 4.350 -0.651 0.000 0.284 34 E C 0.165 176.787 176.600 0.038 0.000 1.023 34 E CA -0.112 56.308 56.400 0.035 0.000 0.819 34 E CB 0.731 30.448 29.700 0.028 0.000 1.076 34 E HN 0.560 nan 8.360 nan 0.000 0.396 35 L N 3.585 124.841 121.223 0.055 0.000 2.121 35 L HA 0.065 4.014 4.340 -0.651 0.000 0.200 35 L C 0.734 177.632 176.870 0.047 0.000 1.077 35 L CA 0.841 55.708 54.840 0.045 0.000 0.766 35 L CB -0.131 41.956 42.059 0.047 0.000 0.931 35 L HN 0.640 nan 8.230 nan 0.000 0.452 36 D N -3.826 116.630 120.400 0.094 0.000 3.057 36 D HA 0.055 4.304 4.640 -0.651 0.000 0.328 36 D C 0.227 176.586 176.300 0.099 0.000 1.317 36 D CA -0.527 53.526 54.000 0.088 0.000 0.973 36 D CB 0.015 40.870 40.800 0.092 0.000 1.424 36 D HN -0.300 nan 8.370 nan 0.000 0.569 37 D N -1.006 119.444 120.400 0.084 0.000 2.149 37 D HA -0.051 4.198 4.640 -0.651 0.000 0.198 37 D C 1.345 177.661 176.300 0.026 0.000 0.990 37 D CA 2.610 56.639 54.000 0.049 0.000 0.839 37 D CB -0.142 40.681 40.800 0.038 0.000 0.948 37 D HN 0.572 nan 8.370 nan 0.000 0.460 38 T N -3.317 111.258 114.554 0.036 0.000 3.132 38 T HA 0.217 4.176 4.350 -0.651 0.000 0.274 38 T C -0.119 174.362 174.700 -0.365 0.000 1.011 38 T CA -0.533 61.481 62.100 -0.143 0.000 0.899 38 T CB -0.034 68.715 68.868 -0.199 0.000 1.089 38 T HN -0.022 nan 8.240 nan 0.000 0.543 39 H N 0.051 119.125 119.070 0.006 0.000 2.771 39 H HA 0.751 4.916 4.556 -0.652 0.000 0.361 39 H C -1.090 174.244 175.328 0.009 0.000 1.108 39 H CA -0.738 55.314 56.048 0.008 0.000 1.201 39 H CB 1.776 31.542 29.762 0.007 0.000 1.681 39 H HN 0.113 nan 8.280 nan 0.000 0.534 40 L N 2.384 123.679 121.223 0.119 0.000 2.401 40 L HA 0.362 4.311 4.340 -0.651 0.000 0.266 40 L C -1.101 175.813 176.870 0.074 0.000 0.991 40 L CA -1.103 53.783 54.840 0.076 0.000 0.818 40 L CB 2.262 44.349 42.059 0.047 0.000 1.321 40 L HN 0.303 nan 8.230 nan 0.000 0.413 41 L N 3.413 124.669 121.223 0.056 0.000 2.257 41 L HA 0.587 4.537 4.340 -0.651 0.000 0.290 41 L C -0.632 176.260 176.870 0.037 0.000 1.044 41 L CA 0.055 54.921 54.840 0.043 0.000 0.810 41 L CB 1.373 43.450 42.059 0.031 0.000 1.193 41 L HN 0.277 nan 8.230 nan 0.000 0.425 42 V N 4.432 124.369 119.914 0.037 0.000 2.864 42 V HA 0.425 4.155 4.120 -0.651 0.000 0.314 42 V C -0.165 175.947 176.094 0.031 0.000 1.073 42 V CA -1.066 61.256 62.300 0.037 0.000 0.956 42 V CB 2.121 33.972 31.823 0.046 0.000 1.023 42 V HN 0.809 nan 8.190 nan 0.000 0.435 43 N N 4.480 123.196 118.700 0.027 0.000 2.452 43 N HA 0.133 4.483 4.740 -0.651 0.000 0.266 43 N C -1.824 173.699 175.510 0.022 0.000 1.209 43 N CA -1.281 51.779 53.050 0.016 0.000 0.929 43 N CB 1.572 40.061 38.487 0.003 0.000 1.063 43 N HN 0.237 nan 8.380 nan 0.000 0.472 44 P HA -0.146 nan 4.420 nan 0.000 0.215 44 P C 1.256 178.570 177.300 0.024 0.000 1.153 44 P CA 1.450 64.563 63.100 0.022 0.000 0.853 44 P CB 0.019 31.728 31.700 0.015 0.000 0.788 45 S N -1.048 114.660 115.700 0.013 0.000 2.469 45 S HA -0.114 3.966 4.470 -0.651 0.000 0.238 45 S C 1.588 176.201 174.600 0.022 0.000 0.998 45 S CA 1.006 59.212 58.200 0.009 0.000 0.957 45 S CB -0.807 62.386 63.200 -0.011 0.000 0.764 45 S HN 0.060 nan 8.310 nan 0.000 0.514 46 K N 0.767 121.190 120.400 0.037 0.000 2.367 46 K HA 0.300 4.229 4.320 -0.651 0.000 0.194 46 K C 1.872 178.564 176.600 0.154 0.000 1.027 46 K CA 0.416 56.755 56.287 0.087 0.000 1.075 46 K CB -0.284 32.255 32.500 0.065 0.000 0.845 46 K HN 0.349 nan 8.250 nan 0.000 0.529 47 V N 2.098 122.072 119.914 0.100 0.000 2.282 47 V HA -0.270 3.459 4.120 -0.651 0.000 0.249 47 V C 2.235 178.389 176.094 0.100 0.000 1.057 47 V CA 1.805 64.158 62.300 0.089 0.000 1.032 47 V CB -0.332 31.525 31.823 0.057 0.000 0.645 47 V HN 0.283 nan 8.190 nan 0.000 0.447 48 E N -0.248 120.013 120.200 0.101 0.000 2.068 48 E HA -0.296 3.664 4.350 -0.651 0.000 0.207 48 E C 2.016 178.706 176.600 0.149 0.000 1.032 48 E CA 2.212 58.676 56.400 0.107 0.000 0.839 48 E CB -0.630 29.126 29.700 0.093 0.000 0.758 48 E HN 0.657 nan 8.360 nan 0.000 0.457 49 F N 1.362 121.326 119.950 0.024 0.000 2.075 49 F HA -0.213 4.310 4.527 -0.007 0.000 0.297 49 F C 2.426 178.269 175.800 0.073 0.000 1.113 49 F CA 1.240 59.257 58.000 0.028 0.000 1.218 49 F CB -0.466 38.533 39.000 -0.001 0.000 0.984 49 F HN -0.184 nan 8.300 nan 0.000 0.472 50 V N 1.546 121.533 119.914 0.123 0.000 2.252 50 V HA -0.377 3.353 4.120 -0.651 0.000 0.249 50 V C 2.480 178.541 176.094 -0.055 0.000 1.056 50 V CA 2.511 64.808 62.300 -0.006 0.000 1.022 50 V CB -0.704 31.176 31.823 0.094 0.000 0.641 50 V HN 0.350 nan 8.190 nan 0.000 0.445 51 K N -0.820 119.582 120.400 0.003 0.000 2.063 51 K HA -0.258 3.672 4.320 -0.651 0.000 0.208 51 K C 2.103 178.688 176.600 -0.026 0.000 1.048 51 K CA 2.087 58.370 56.287 -0.007 0.000 0.928 51 K CB -0.522 31.988 32.500 0.016 0.000 0.713 51 K HN 0.653 nan 8.250 nan 0.000 0.442 52 H N 1.266 120.269 119.070 -0.111 0.000 2.290 52 H HA -0.164 4.007 4.556 -0.642 0.000 0.298 52 H C 2.244 177.450 175.328 -0.202 0.000 1.087 52 H CA 2.228 58.194 56.048 -0.135 0.000 1.291 52 H CB 0.080 29.768 29.762 -0.123 0.000 1.369 52 H HN 0.196 nan 8.280 nan 0.000 0.492 53 E N 0.289 120.371 120.200 -0.196 0.000 2.110 53 E HA -0.120 3.840 4.350 -0.651 0.000 0.193 53 E C 2.281 178.767 176.600 -0.191 0.000 0.988 53 E CA 1.229 57.466 56.400 -0.272 0.000 0.804 53 E CB -0.372 29.014 29.700 -0.523 0.000 0.745 53 E HN 0.600 nan 8.360 nan 0.000 0.458 54 L N 0.602 121.734 121.223 -0.153 0.000 2.017 54 L HA -0.184 3.765 4.340 -0.651 0.000 0.208 54 L C 2.339 179.141 176.870 -0.112 0.000 1.073 54 L CA 1.285 56.061 54.840 -0.105 0.000 0.745 54 L CB -0.510 41.505 42.059 -0.073 0.000 0.894 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 N N -0.219 118.396 118.700 -0.140 0.000 2.223 55 N HA -0.214 4.136 4.740 -0.651 0.000 0.185 55 N C 1.947 177.364 175.510 -0.155 0.000 1.016 55 N CA 1.062 54.026 53.050 -0.143 0.000 0.863 55 N CB -0.087 38.298 38.487 -0.170 0.000 0.983 55 N HN 0.338 nan 8.380 nan 0.000 0.429 56 R N 1.063 121.446 120.500 -0.195 0.000 2.093 56 R HA 0.067 4.016 4.340 -0.651 0.000 0.224 56 R C 2.217 178.456 176.300 -0.102 0.000 1.101 56 R CA 0.334 56.334 56.100 -0.167 0.000 0.979 56 R CB -0.142 30.044 30.300 -0.189 0.000 0.877 56 R HN 0.137 nan 8.270 nan 0.000 0.441 57 L N 1.036 122.204 121.223 -0.092 0.000 2.261 57 L HA -0.141 3.808 4.340 -0.651 0.000 0.216 57 L C 0.260 177.099 176.870 -0.053 0.000 1.114 57 L CA 0.453 55.256 54.840 -0.062 0.000 0.777 57 L CB -0.104 41.922 42.059 -0.055 0.000 0.910 57 L HN 0.139 nan 8.230 nan 0.000 0.440 58 L N 0.004 121.191 121.223 -0.061 0.000 2.422 58 L HA 0.313 4.263 4.340 -0.651 0.000 0.256 58 L C -0.158 176.681 176.870 -0.050 0.000 1.202 58 L CA 0.482 55.292 54.840 -0.050 0.000 1.119 58 L CB -0.624 41.405 42.059 -0.050 0.000 1.383 58 L HN 0.025 nan 8.230 nan 0.000 0.411 59 S N 0.000 115.675 115.700 -0.042 0.000 2.498 59 S HA 0.000 4.080 4.470 -0.651 0.000 0.327 59 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 59 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517