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 2fif_1_F DATA FIRST_RESID 17 DATA SEQUENCE LLCKKGCGYY GNPAWQGFCS KCWREEYHKA RQKQIQEDWE LAERLQREEE DATA SEQUENCE EAFASS 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.925 176.870 0.091 0.000 1.165 17 L CA 0.000 54.859 54.840 0.031 0.000 0.813 17 L CB 0.000 42.059 42.059 0.001 0.000 0.961 18 L N 1.384 122.665 121.223 0.097 0.000 2.117 18 L HA 0.482 4.822 4.340 -0.000 0.000 0.200 18 L C 0.392 177.333 176.870 0.118 0.000 1.110 18 L CA 0.994 55.925 54.840 0.151 0.000 0.774 18 L CB 0.707 42.782 42.059 0.026 0.000 0.934 18 L HN 0.728 nan 8.230 nan 0.000 0.456 19 C N -2.087 117.233 119.300 0.034 0.000 3.311 19 C HA 0.231 4.691 4.460 -0.000 0.000 0.325 19 C C 1.063 176.036 174.990 -0.029 0.000 1.352 19 C CA -0.933 58.100 59.018 0.024 0.000 1.308 19 C CB 1.583 29.358 27.740 0.060 0.000 1.619 19 C HN 0.559 nan 8.230 nan 0.000 0.469 20 K N 0.956 121.293 120.400 -0.105 0.000 2.099 20 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 20 K C 1.702 178.303 176.600 0.001 0.000 1.047 20 K CA 0.914 57.095 56.287 -0.176 0.000 0.963 20 K CB 0.008 32.140 32.500 -0.614 0.000 0.759 20 K HN 0.533 nan 8.250 nan 0.000 0.451 21 K N -0.221 120.264 120.400 0.141 0.000 2.217 21 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 21 K C 0.627 177.296 176.600 0.116 0.000 1.051 21 K CA 1.025 57.431 56.287 0.199 0.000 0.952 21 K CB 0.061 32.739 32.500 0.296 0.000 0.736 21 K HN 0.473 nan 8.250 nan 0.000 0.453 22 G N 2.168 111.020 108.800 0.087 0.000 2.324 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 22 G C 0.686 175.612 174.900 0.043 0.000 1.079 22 G CA 0.365 45.490 45.100 0.042 0.000 1.026 22 G HN 0.420 nan 8.290 nan 0.000 0.506 23 C N -1.405 117.942 119.300 0.078 0.000 2.754 23 C HA 0.707 5.167 4.460 -0.000 0.000 0.276 23 C C 2.153 177.163 174.990 0.033 0.000 1.264 23 C CA 0.531 59.600 59.018 0.086 0.000 1.700 23 C CB -0.711 27.123 27.740 0.156 0.000 1.885 23 C HN 2.308 nan 8.230 nan 0.000 0.607 24 G N -0.194 108.574 108.800 -0.054 0.000 2.491 24 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.203 24 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.203 24 G C -0.103 174.585 174.900 -0.354 0.000 1.052 24 G CA 0.076 45.042 45.100 -0.223 0.000 0.675 24 G HN 0.509 nan 8.290 nan 0.000 0.504 25 Y N 0.324 120.550 120.300 -0.124 0.000 2.220 25 Y HA 0.617 5.166 4.550 -0.000 0.000 0.347 25 Y C 0.908 176.681 175.900 -0.211 0.000 1.311 25 Y CA -0.091 57.933 58.100 -0.127 0.000 1.593 25 Y CB 0.199 38.678 38.460 0.032 0.000 1.419 25 Y HN 0.240 nan 8.280 nan 0.000 0.614 26 Y N -0.738 119.711 120.300 0.248 0.000 2.453 26 Y HA 0.588 5.138 4.550 -0.000 0.000 0.326 26 Y C 0.597 176.576 175.900 0.132 0.000 1.186 26 Y CA -1.014 57.165 58.100 0.132 0.000 1.200 26 Y CB 1.303 39.810 38.460 0.077 0.000 1.247 26 Y HN 0.558 nan 8.280 nan 0.000 0.482 27 G N 1.078 110.030 108.800 0.253 0.000 2.448 27 G HA2 0.409 4.368 3.960 -0.000 0.000 0.324 27 G HA3 0.409 4.368 3.960 -0.000 0.000 0.324 27 G C -1.269 173.639 174.900 0.013 0.000 1.203 27 G CA -1.065 44.126 45.100 0.152 0.000 0.954 27 G HN 0.564 nan 8.290 nan 0.000 0.480 28 N N 1.949 120.595 118.700 -0.091 0.000 2.530 28 N HA 0.285 5.025 4.740 -0.000 0.000 0.273 28 N C -1.508 173.856 175.510 -0.243 0.000 1.173 28 N CA -1.832 51.024 53.050 -0.323 0.000 0.967 28 N CB 1.687 39.675 38.487 -0.831 0.000 1.109 28 N HN 0.218 nan 8.380 nan 0.000 0.453 29 P HA -0.063 nan 4.420 nan 0.000 0.239 29 P C 0.152 177.332 177.300 -0.201 0.000 1.184 29 P CA 0.716 63.713 63.100 -0.172 0.000 0.760 29 P CB 0.256 31.871 31.700 -0.141 0.000 0.884 30 A N -1.682 120.935 122.820 -0.338 0.000 2.063 30 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 30 A C 1.053 178.429 177.584 -0.346 0.000 1.177 30 A CA 0.087 51.916 52.037 -0.347 0.000 0.759 30 A CB -0.598 18.109 19.000 -0.489 0.000 0.857 30 A HN 0.103 nan 8.150 nan 0.000 0.468 31 W N 0.130 121.086 121.300 -0.573 0.000 2.637 31 W HA 0.509 5.169 4.660 -0.000 0.000 0.420 31 W C 0.587 176.718 176.519 -0.646 0.000 0.766 31 W CA -0.836 55.765 57.345 -1.240 0.000 2.499 31 W CB -0.948 27.720 29.460 -1.320 0.000 1.395 31 W HN 0.573 nan 8.180 nan 0.000 0.802 32 Q N 0.739 120.454 119.800 -0.142 0.000 2.461 32 Q HA -0.220 4.120 4.340 -0.000 0.000 0.273 32 Q C 1.338 177.253 176.000 -0.143 0.000 1.163 32 Q CA 1.940 57.775 55.803 0.053 0.000 0.929 32 Q CB -1.158 27.824 28.738 0.406 0.000 1.334 32 Q HN 0.671 nan 8.270 nan 0.000 0.499 33 G N -2.743 105.964 108.800 -0.156 0.000 2.157 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 33 G C -0.165 174.587 174.900 -0.247 0.000 0.979 33 G CA 0.040 45.001 45.100 -0.232 0.000 0.650 33 G HN 0.350 nan 8.290 nan 0.000 0.529 34 F N 0.719 120.773 119.950 0.172 0.000 2.403 34 F HA 0.638 5.165 4.527 -0.000 0.000 0.326 34 F C 1.659 177.647 175.800 0.312 0.000 1.081 34 F CA -0.639 57.517 58.000 0.261 0.000 1.041 34 F CB 0.725 39.963 39.000 0.396 0.000 1.234 34 F HN 0.422 nan 8.300 nan 0.000 0.503 35 C N -0.183 119.415 119.300 0.497 0.000 2.403 35 C HA 0.410 4.870 4.460 -0.000 0.000 0.361 35 C C 1.941 177.173 174.990 0.403 0.000 1.274 35 C CA -0.030 59.239 59.018 0.419 0.000 2.433 35 C CB 0.695 28.606 27.740 0.285 0.000 2.323 35 C HN 1.030 nan 8.230 nan 0.000 0.614 36 S N 1.078 116.974 115.700 0.326 0.000 2.372 36 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 36 S C 1.622 176.210 174.600 -0.021 0.000 1.044 36 S CA 1.790 60.039 58.200 0.082 0.000 1.050 36 S CB -0.465 62.792 63.200 0.095 0.000 0.901 36 S HN 0.854 nan 8.310 nan 0.000 0.447 37 K N 0.374 120.772 120.400 -0.003 0.000 2.186 37 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 37 K C 2.405 179.000 176.600 -0.008 0.000 1.052 37 K CA 0.950 57.216 56.287 -0.035 0.000 0.965 37 K CB -0.841 31.626 32.500 -0.056 0.000 0.746 37 K HN 0.514 nan 8.250 nan 0.000 0.457 38 C N 0.283 119.628 119.300 0.076 0.000 2.450 38 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 38 C C 2.352 177.322 174.990 -0.033 0.000 1.335 38 C CA -0.266 58.792 59.018 0.067 0.000 1.749 38 C CB -0.951 26.927 27.740 0.231 0.000 1.963 38 C HN 0.626 nan 8.230 nan 0.000 0.501 39 W N 1.822 123.042 121.300 -0.132 0.000 2.358 39 W HA -0.133 4.527 4.660 -0.000 0.000 0.303 39 W C 2.490 178.869 176.519 -0.233 0.000 1.208 39 W CA 1.011 58.225 57.345 -0.219 0.000 1.274 39 W CB -0.431 28.909 29.460 -0.200 0.000 1.138 39 W HN 0.314 nan 8.180 nan 0.000 0.515 40 R N 0.171 120.496 120.500 -0.291 0.000 2.103 40 R HA -0.256 4.084 4.340 -0.000 0.000 0.242 40 R C 2.086 178.226 176.300 -0.267 0.000 1.142 40 R CA 2.219 58.120 56.100 -0.331 0.000 0.960 40 R CB -0.614 29.560 30.300 -0.210 0.000 0.858 40 R HN 0.118 nan 8.270 nan 0.000 0.439 41 E N 0.836 120.902 120.200 -0.223 0.000 2.047 41 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 41 E C 1.737 178.190 176.600 -0.244 0.000 0.987 41 E CA 1.423 57.706 56.400 -0.194 0.000 0.799 41 E CB 0.045 29.655 29.700 -0.149 0.000 0.752 41 E HN 0.173 nan 8.360 nan 0.000 0.449 42 E N -0.583 119.388 120.200 -0.382 0.000 2.107 42 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 42 E C 1.984 178.297 176.600 -0.477 0.000 0.982 42 E CA 0.889 57.014 56.400 -0.460 0.000 0.809 42 E CB -0.495 28.732 29.700 -0.790 0.000 0.756 42 E HN 0.436 nan 8.360 nan 0.000 0.459 43 Y N 1.185 120.967 120.300 -0.864 0.000 2.200 43 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 43 Y C 2.527 178.153 175.900 -0.456 0.000 1.137 43 Y CA 1.876 59.433 58.100 -0.905 0.000 1.163 43 Y CB -0.207 37.439 38.460 -1.358 0.000 0.988 43 Y HN 0.169 nan 8.280 nan 0.000 0.518 44 H N 0.565 119.458 119.070 -0.294 0.000 2.387 44 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 44 H C 1.904 177.078 175.328 -0.256 0.000 1.090 44 H CA 1.853 57.764 56.048 -0.229 0.000 1.332 44 H CB 0.205 29.876 29.762 -0.153 0.000 1.386 44 H HN 0.381 nan 8.280 nan 0.000 0.516 45 K N -0.149 120.177 120.400 -0.123 0.000 2.062 45 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 45 K C 2.381 178.868 176.600 -0.189 0.000 1.051 45 K CA 0.828 57.041 56.287 -0.123 0.000 0.941 45 K CB 0.061 32.496 32.500 -0.109 0.000 0.719 45 K HN 0.189 nan 8.250 nan 0.000 0.440 46 A N 1.320 123.977 122.820 -0.272 0.000 1.930 46 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 46 A C 2.060 179.456 177.584 -0.313 0.000 1.175 46 A CA 1.310 53.193 52.037 -0.258 0.000 0.627 46 A CB -0.384 18.455 19.000 -0.268 0.000 0.815 46 A HN 0.189 nan 8.150 nan 0.000 0.443 47 R N -1.174 119.036 120.500 -0.483 0.000 2.092 47 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 47 R C 2.319 178.440 176.300 -0.298 0.000 1.119 47 R CA 1.571 57.401 56.100 -0.449 0.000 0.970 47 R CB -0.191 29.746 30.300 -0.605 0.000 0.864 47 R HN 0.471 nan 8.270 nan 0.000 0.440 48 Q N 0.726 120.356 119.800 -0.284 0.000 2.061 48 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 48 Q C 1.814 177.741 176.000 -0.121 0.000 0.984 48 Q CA 1.866 57.559 55.803 -0.183 0.000 0.846 48 Q CB -0.099 28.561 28.738 -0.130 0.000 0.902 48 Q HN 0.183 nan 8.270 nan 0.000 0.421 49 K N -0.164 120.169 120.400 -0.112 0.000 2.032 49 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 49 K C 2.063 178.632 176.600 -0.052 0.000 1.048 49 K CA 1.794 58.040 56.287 -0.068 0.000 0.927 49 K CB -0.030 32.434 32.500 -0.060 0.000 0.712 49 K HN 0.296 nan 8.250 nan 0.000 0.441 50 Q N 0.656 120.410 119.800 -0.078 0.000 2.084 50 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 50 Q C 1.847 177.832 176.000 -0.025 0.000 0.978 50 Q CA 1.918 57.691 55.803 -0.050 0.000 0.844 50 Q CB -0.550 28.147 28.738 -0.068 0.000 0.898 50 Q HN 0.403 nan 8.270 nan 0.000 0.426 51 I N 0.238 120.779 120.570 -0.048 0.000 2.226 51 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 51 I C 2.607 178.749 176.117 0.043 0.000 1.100 51 I CA 1.576 62.866 61.300 -0.016 0.000 1.374 51 I CB -0.327 37.635 38.000 -0.063 0.000 1.057 51 I HN 0.329 nan 8.210 nan 0.000 0.413 52 Q N 1.298 121.109 119.800 0.017 0.000 2.119 52 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 52 Q C 1.929 178.011 176.000 0.138 0.000 0.972 52 Q CA 1.744 57.587 55.803 0.067 0.000 0.847 52 Q CB -0.100 28.645 28.738 0.012 0.000 0.903 52 Q HN 0.468 nan 8.270 nan 0.000 0.433 53 E N -0.357 119.889 120.200 0.076 0.000 2.107 53 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 53 E C 1.390 178.032 176.600 0.070 0.000 0.982 53 E CA 1.015 57.455 56.400 0.067 0.000 0.809 53 E CB 0.061 29.779 29.700 0.031 0.000 0.756 53 E HN 0.455 nan 8.360 nan 0.000 0.459 54 D N -0.045 120.400 120.400 0.075 0.000 2.144 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 54 D C 1.395 177.752 176.300 0.095 0.000 0.978 54 D CA 0.611 54.650 54.000 0.064 0.000 0.833 54 D CB -0.369 40.465 40.800 0.056 0.000 0.961 54 D HN 0.259 nan 8.370 nan 0.000 0.470 55 W N 1.990 123.275 121.300 -0.025 0.000 2.363 55 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 55 W C 2.028 178.536 176.519 -0.017 0.000 1.212 55 W CA 1.275 58.607 57.345 -0.022 0.000 1.260 55 W CB -0.012 29.433 29.460 -0.024 0.000 1.131 55 W HN -0.032 nan 8.180 nan 0.000 0.530 56 E N 0.009 120.257 120.200 0.081 0.000 2.106 56 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 56 E C 2.277 178.789 176.600 -0.145 0.000 0.984 56 E CA 1.310 57.667 56.400 -0.072 0.000 0.806 56 E CB -0.566 29.172 29.700 0.064 0.000 0.750 56 E HN 0.299 nan 8.360 nan 0.000 0.458 57 L N 0.424 121.597 121.223 -0.083 0.000 2.027 57 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 57 L C 2.431 179.222 176.870 -0.131 0.000 1.074 57 L CA 1.129 55.920 54.840 -0.082 0.000 0.745 57 L CB -0.325 41.711 42.059 -0.038 0.000 0.898 57 L HN 0.154 nan 8.230 nan 0.000 0.433 58 A N -0.548 122.170 122.820 -0.170 0.000 1.902 58 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 58 A C 2.055 179.462 177.584 -0.294 0.000 1.181 58 A CA 1.464 53.379 52.037 -0.204 0.000 0.623 58 A CB -0.403 18.482 19.000 -0.192 0.000 0.818 58 A HN 0.433 nan 8.150 nan 0.000 0.443 59 E N -0.444 119.471 120.200 -0.475 0.000 2.058 59 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 59 E C 2.174 178.619 176.600 -0.258 0.000 0.997 59 E CA 1.403 57.519 56.400 -0.473 0.000 0.801 59 E CB -0.329 28.956 29.700 -0.691 0.000 0.746 59 E HN 0.669 nan 8.360 nan 0.000 0.450 60 R N 0.274 120.652 120.500 -0.202 0.000 2.120 60 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 60 R C 2.260 178.502 176.300 -0.095 0.000 1.123 60 R CA 0.650 56.678 56.100 -0.121 0.000 0.975 60 R CB 0.023 30.269 30.300 -0.090 0.000 0.866 60 R HN 0.094 nan 8.270 nan 0.000 0.446 61 L N 0.155 121.315 121.223 -0.105 0.000 2.209 61 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 61 L C 2.139 178.964 176.870 -0.076 0.000 1.094 61 L CA 1.271 56.065 54.840 -0.077 0.000 0.790 61 L CB -0.644 41.373 42.059 -0.070 0.000 0.932 61 L HN 0.261 nan 8.230 nan 0.000 0.447 62 Q N 0.290 120.028 119.800 -0.104 0.000 2.172 62 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 62 Q C 2.252 178.209 176.000 -0.071 0.000 0.964 62 Q CA 1.339 57.087 55.803 -0.093 0.000 0.855 62 Q CB -0.075 28.592 28.738 -0.119 0.000 0.918 62 Q HN 0.284 nan 8.270 nan 0.000 0.444 63 R N 0.072 120.526 120.500 -0.076 0.000 2.066 63 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 63 R C 2.094 178.378 176.300 -0.028 0.000 1.131 63 R CA 1.674 57.743 56.100 -0.050 0.000 0.955 63 R CB -0.291 29.975 30.300 -0.057 0.000 0.851 63 R HN 0.389 nan 8.270 nan 0.000 0.432 64 E N 0.090 120.271 120.200 -0.032 0.000 2.118 64 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 64 E C 1.685 178.285 176.600 -0.001 0.000 0.992 64 E CA 1.620 58.011 56.400 -0.016 0.000 0.804 64 E CB 0.058 29.744 29.700 -0.023 0.000 0.741 64 E HN 0.360 nan 8.360 nan 0.000 0.458 65 E N 0.690 120.885 120.200 -0.009 0.000 2.072 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 65 E C 1.721 178.346 176.600 0.041 0.000 0.985 65 E CA 1.544 57.947 56.400 0.005 0.000 0.801 65 E CB 0.079 29.763 29.700 -0.026 0.000 0.750 65 E HN 0.307 nan 8.360 nan 0.000 0.452 66 E N -0.051 120.165 120.200 0.027 0.000 2.152 66 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 66 E C 1.866 178.533 176.600 0.111 0.000 0.983 66 E CA 0.959 57.401 56.400 0.071 0.000 0.818 66 E CB 0.033 29.749 29.700 0.027 0.000 0.758 66 E HN 0.338 nan 8.360 nan 0.000 0.467 67 E N 0.317 120.553 120.200 0.061 0.000 2.152 67 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 67 E C 1.950 178.580 176.600 0.051 0.000 0.983 67 E CA 0.734 57.162 56.400 0.046 0.000 0.818 67 E CB 0.020 29.732 29.700 0.020 0.000 0.758 67 E HN 0.220 nan 8.360 nan 0.000 0.467 68 A N 0.571 123.431 122.820 0.067 0.000 1.968 68 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 68 A C 1.850 179.492 177.584 0.098 0.000 1.169 68 A CA 0.633 52.708 52.037 0.064 0.000 0.638 68 A CB -0.458 18.579 19.000 0.061 0.000 0.812 68 A HN 0.307 nan 8.150 nan 0.000 0.446 69 F N 1.017 120.959 119.950 -0.012 0.000 2.259 69 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 69 F C 1.602 177.397 175.800 -0.009 0.000 1.088 69 F CA 0.440 58.434 58.000 -0.011 0.000 1.358 69 F CB -0.173 38.820 39.000 -0.011 0.000 1.040 69 F HN 0.155 nan 8.300 nan 0.000 0.505 70 A N 0.194 123.031 122.820 0.028 0.000 2.785 70 A HA 0.406 4.726 4.320 -0.000 0.000 0.294 70 A C 0.808 178.336 177.584 -0.094 0.000 1.597 70 A CA 0.723 52.729 52.037 -0.051 0.000 1.283 70 A CB -1.058 17.956 19.000 0.023 0.000 1.088 70 A HN 0.504 nan 8.150 nan 0.000 0.568 71 S N -0.117 115.477 115.700 -0.177 0.000 2.786 71 S HA 0.066 4.536 4.470 -0.000 0.000 0.269 71 S C 0.914 175.424 174.600 -0.150 0.000 1.040 71 S CA 0.565 58.685 58.200 -0.133 0.000 1.099 71 S CB -0.818 62.314 63.200 -0.113 0.000 0.936 71 S HN 1.163 nan 8.310 nan 0.000 0.450 72 S N 0.000 115.560 115.700 -0.233 0.000 0.000 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 72 S CA 0.000 58.084 58.200 -0.194 0.000 0.000 72 S CB 0.000 63.045 63.200 -0.258 0.000 0.000 72 S HN 0.000 nan 8.310 nan 0.000 0.000