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 3fj5_1_A DATA FIRST_RESID 84 DATA SEQUENCE MTFVALYDYE SRTETDLSFK KGERLQIVNN TEGDWWLAHS LTTGRTGYIP DATA SEQUENCE SNYVAPS 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 84 M HA 0.000 nan 4.480 nan 0.000 0.227 84 M C 0.000 176.340 176.300 0.067 0.000 1.140 84 M CA 0.000 55.331 55.300 0.051 0.000 0.988 84 M CB 0.000 32.650 32.600 0.082 0.000 1.302 85 T N 2.284 116.745 114.554 -0.155 0.000 2.767 85 T HA 0.741 5.081 4.350 -0.017 0.000 0.284 85 T C -1.063 173.406 174.700 -0.384 0.000 0.973 85 T CA 0.122 62.152 62.100 -0.117 0.000 0.996 85 T CB 0.977 69.791 68.868 -0.091 0.000 0.927 85 T HN 0.195 nan 8.240 nan 0.000 0.456 86 F N 1.099 121.015 119.950 -0.056 0.000 2.593 86 F HA 0.691 5.209 4.527 -0.015 0.000 0.320 86 F C -0.196 175.552 175.800 -0.087 0.000 1.060 86 F CA -1.167 56.792 58.000 -0.069 0.000 0.940 86 F CB 1.620 40.570 39.000 -0.083 0.000 1.268 86 F HN 0.176 nan 8.300 nan 0.000 0.475 87 V N 1.537 121.506 119.914 0.092 0.000 2.555 87 V HA 0.700 4.809 4.120 -0.017 0.000 0.302 87 V C -0.239 175.848 176.094 -0.012 0.000 1.038 87 V CA -1.223 61.084 62.300 0.012 0.000 0.887 87 V CB 1.537 33.354 31.823 -0.011 0.000 0.991 87 V HN 0.906 nan 8.190 nan 0.000 0.434 88 A N 4.482 127.268 122.820 -0.057 0.000 2.454 88 A HA 0.503 4.813 4.320 -0.017 0.000 0.260 88 A C 0.799 178.381 177.584 -0.004 0.000 1.106 88 A CA -0.081 51.936 52.037 -0.033 0.000 0.780 88 A CB 0.054 19.074 19.000 0.033 0.000 1.044 88 A HN 0.919 nan 8.150 nan 0.000 0.498 89 L N 1.483 122.663 121.223 -0.073 0.000 2.375 89 L HA 0.138 4.468 4.340 -0.017 0.000 0.215 89 L C -0.324 176.186 176.870 -0.600 0.000 1.108 89 L CA 0.644 55.234 54.840 -0.416 0.000 0.830 89 L CB -0.316 41.341 42.059 -0.670 0.000 0.959 89 L HN 0.764 nan 8.230 nan 0.000 0.457 90 Y N -1.871 118.553 120.300 0.206 0.000 2.588 90 Y HA 0.329 4.867 4.550 -0.019 0.000 0.343 90 Y C -0.409 175.611 175.900 0.200 0.000 1.065 90 Y CA -1.763 56.438 58.100 0.170 0.000 1.038 90 Y CB 0.809 39.353 38.460 0.139 0.000 1.297 90 Y HN -0.208 nan 8.280 nan 0.000 0.467 91 D N 0.848 121.397 120.400 0.248 0.000 2.399 91 D HA 0.075 4.705 4.640 -0.017 0.000 0.241 91 D C -1.231 175.037 176.300 -0.053 0.000 1.133 91 D CA 0.631 54.673 54.000 0.071 0.000 0.890 91 D CB 0.685 41.496 40.800 0.018 0.000 1.201 91 D HN 0.493 nan 8.370 nan 0.000 0.432 92 Y N 0.362 120.326 120.300 -0.560 0.000 2.396 92 Y HA 0.214 4.752 4.550 -0.020 0.000 0.332 92 Y C -0.831 174.778 175.900 -0.484 0.000 1.034 92 Y CA -0.832 56.887 58.100 -0.634 0.000 1.057 92 Y CB 1.392 39.203 38.460 -1.082 0.000 1.220 92 Y HN 0.286 nan 8.280 nan 0.000 0.440 93 E N 4.115 123.689 120.200 -1.042 0.000 2.174 93 E HA 0.381 4.721 4.350 -0.017 0.000 0.282 93 E C -0.581 175.404 176.600 -1.026 0.000 0.992 93 E CA -0.675 55.260 56.400 -0.775 0.000 0.803 93 E CB 0.875 30.301 29.700 -0.456 0.000 1.090 93 E HN 0.726 nan 8.360 nan 0.000 0.396 94 S N 3.846 119.230 115.700 -0.527 0.000 2.558 94 S HA 0.092 4.552 4.470 -0.017 0.000 0.288 94 S C 0.649 175.128 174.600 -0.201 0.000 1.318 94 S CA -0.213 57.836 58.200 -0.251 0.000 1.056 94 S CB 1.339 64.489 63.200 -0.083 0.000 0.853 94 S HN 0.665 nan 8.310 nan 0.000 0.505 95 R N 0.438 120.887 120.500 -0.086 0.000 2.307 95 R HA 0.183 4.513 4.340 -0.017 0.000 0.200 95 R C 0.625 176.907 176.300 -0.031 0.000 0.893 95 R CA 0.693 56.762 56.100 -0.053 0.000 1.042 95 R CB 0.528 30.829 30.300 0.000 0.000 1.059 95 R HN 0.899 nan 8.270 nan 0.000 0.530 96 T N -2.645 111.890 114.554 -0.030 0.000 2.804 96 T HA 0.115 4.455 4.350 -0.017 0.000 0.290 96 T C 0.690 175.364 174.700 -0.043 0.000 1.099 96 T CA -0.892 61.185 62.100 -0.037 0.000 1.011 96 T CB 1.948 70.784 68.868 -0.053 0.000 1.291 96 T HN 0.167 nan 8.240 nan 0.000 0.523 97 E N -0.217 119.956 120.200 -0.046 0.000 2.482 97 E HA -0.018 4.322 4.350 -0.017 0.000 0.196 97 E C 1.280 177.848 176.600 -0.054 0.000 1.047 97 E CA 1.166 57.541 56.400 -0.043 0.000 0.869 97 E CB -0.402 29.276 29.700 -0.037 0.000 0.836 97 E HN 0.766 nan 8.360 nan 0.000 0.520 98 T N -1.619 112.887 114.554 -0.080 0.000 2.985 98 T HA 0.010 4.350 4.350 -0.017 0.000 0.254 98 T C 0.294 174.931 174.700 -0.105 0.000 1.021 98 T CA -0.103 61.931 62.100 -0.111 0.000 0.957 98 T CB -0.160 68.597 68.868 -0.185 0.000 1.047 98 T HN 0.202 nan 8.240 nan 0.000 0.511 99 D N 2.004 122.364 120.400 -0.065 0.000 2.354 99 D HA 0.417 5.047 4.640 -0.017 0.000 0.247 99 D C -0.352 175.991 176.300 0.071 0.000 1.138 99 D CA -0.933 53.067 54.000 -0.000 0.000 0.958 99 D CB 0.994 41.841 40.800 0.078 0.000 1.144 99 D HN 0.262 nan 8.370 nan 0.000 0.458 100 L N 0.003 121.317 121.223 0.152 0.000 2.298 100 L HA 0.416 4.746 4.340 -0.017 0.000 0.284 100 L C -0.732 176.334 176.870 0.327 0.000 1.013 100 L CA -0.283 54.673 54.840 0.194 0.000 0.824 100 L CB 1.488 43.651 42.059 0.174 0.000 1.221 100 L HN 0.309 nan 8.230 nan 0.000 0.418 101 S N 5.112 120.914 115.700 0.171 0.000 2.565 101 S HA 0.683 5.143 4.470 -0.017 0.000 0.276 101 S C -0.573 174.138 174.600 0.184 0.000 1.326 101 S CA -0.080 58.149 58.200 0.048 0.000 1.045 101 S CB 0.207 63.373 63.200 -0.058 0.000 0.918 101 S HN 0.547 nan 8.310 nan 0.000 0.505 102 F N -0.396 119.629 119.950 0.125 0.000 2.686 102 F HA 0.705 5.220 4.527 -0.021 0.000 0.311 102 F C -0.895 174.958 175.800 0.088 0.000 1.128 102 F CA -1.376 56.680 58.000 0.093 0.000 0.946 102 F CB 0.979 40.036 39.000 0.095 0.000 1.336 102 F HN 0.100 nan 8.300 nan 0.000 0.457 103 K N 1.090 121.680 120.400 0.316 0.000 2.156 103 K HA 0.312 4.621 4.320 -0.017 0.000 0.250 103 K C -0.885 175.877 176.600 0.271 0.000 0.955 103 K CA -1.038 55.375 56.287 0.210 0.000 0.855 103 K CB 2.145 34.715 32.500 0.116 0.000 1.101 103 K HN 0.830 nan 8.250 nan 0.000 0.434 104 K N 0.172 120.691 120.400 0.198 0.000 2.530 104 K HA -0.054 4.256 4.320 -0.017 0.000 0.280 104 K C 0.746 177.399 176.600 0.088 0.000 1.004 104 K CA 1.631 58.001 56.287 0.137 0.000 1.071 104 K CB -0.169 32.378 32.500 0.078 0.000 0.876 104 K HN 0.799 nan 8.250 nan 0.000 0.487 105 G N 2.762 111.595 108.800 0.056 0.000 2.232 105 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.226 105 G HA3 -0.235 3.715 3.960 -0.017 0.000 0.226 105 G C -0.249 174.669 174.900 0.029 0.000 0.996 105 G CA -0.005 45.113 45.100 0.031 0.000 0.626 105 G HN 0.677 nan 8.290 nan 0.000 0.509 106 E N 0.897 121.127 120.200 0.051 0.000 2.398 106 E HA 0.390 4.730 4.350 -0.017 0.000 0.263 106 E C 0.423 177.018 176.600 -0.009 0.000 1.046 106 E CA -0.058 56.362 56.400 0.032 0.000 0.908 106 E CB 0.518 30.256 29.700 0.063 0.000 0.963 106 E HN 0.337 nan 8.360 nan 0.000 0.431 107 R N 2.379 122.876 120.500 -0.005 0.000 2.265 107 R HA 0.437 4.767 4.340 -0.017 0.000 0.319 107 R C -0.559 175.734 176.300 -0.011 0.000 1.006 107 R CA -0.396 55.699 56.100 -0.008 0.000 0.880 107 R CB 0.647 30.945 30.300 -0.004 0.000 1.077 107 R HN 0.312 nan 8.270 nan 0.000 0.454 108 L N 2.226 123.449 121.223 -0.001 0.000 2.381 108 L HA 0.457 4.787 4.340 -0.017 0.000 0.268 108 L C -0.471 176.447 176.870 0.081 0.000 0.997 108 L CA -0.876 53.959 54.840 -0.009 0.000 0.818 108 L CB 2.136 44.124 42.059 -0.118 0.000 1.310 108 L HN 0.523 nan 8.230 nan 0.000 0.416 109 Q N 2.954 122.789 119.800 0.058 0.000 2.333 109 Q HA 0.472 4.802 4.340 -0.017 0.000 0.267 109 Q C -1.161 174.882 176.000 0.071 0.000 1.012 109 Q CA -0.873 54.989 55.803 0.097 0.000 0.824 109 Q CB 2.050 30.821 28.738 0.055 0.000 1.290 109 Q HN 0.464 nan 8.270 nan 0.000 0.449 110 I N 3.613 124.251 120.570 0.113 0.000 2.496 110 I HA 0.123 4.283 4.170 -0.017 0.000 0.285 110 I C 0.023 176.166 176.117 0.043 0.000 1.080 110 I CA -0.318 61.008 61.300 0.044 0.000 1.404 110 I CB 0.846 38.866 38.000 0.034 0.000 1.403 110 I HN 0.447 nan 8.210 nan 0.000 0.539 111 V N 7.099 127.026 119.914 0.022 0.000 2.383 111 V HA 0.192 4.302 4.120 -0.017 0.000 0.275 111 V C 0.509 176.623 176.094 0.032 0.000 1.036 111 V CA -0.898 61.417 62.300 0.025 0.000 0.889 111 V CB 0.835 32.668 31.823 0.018 0.000 0.985 111 V HN 0.641 nan 8.190 nan 0.000 0.459 112 N N 4.400 123.121 118.700 0.034 0.000 2.411 112 N HA 0.042 4.772 4.740 -0.017 0.000 0.261 112 N C -0.325 175.207 175.510 0.037 0.000 1.248 112 N CA 0.374 53.445 53.050 0.034 0.000 0.885 112 N CB 0.267 38.771 38.487 0.029 0.000 1.062 112 N HN 0.639 nan 8.380 nan 0.000 0.471 113 N N 0.071 118.796 118.700 0.043 0.000 2.295 113 N HA 0.164 4.894 4.740 -0.017 0.000 0.293 113 N C 0.782 176.320 175.510 0.046 0.000 1.040 113 N CA -0.524 52.562 53.050 0.059 0.000 0.840 113 N CB 1.091 39.632 38.487 0.091 0.000 1.468 113 N HN 0.422 nan 8.380 nan 0.000 0.478 114 T N -0.017 114.567 114.554 0.050 0.000 2.962 114 T HA -0.045 4.295 4.350 -0.017 0.000 0.270 114 T C 0.948 175.671 174.700 0.038 0.000 1.088 114 T CA 1.164 63.285 62.100 0.034 0.000 1.127 114 T CB -0.081 68.807 68.868 0.033 0.000 0.883 114 T HN 0.580 nan 8.240 nan 0.000 0.493 115 E N 1.179 121.421 120.200 0.070 0.000 2.208 115 E HA 0.339 4.678 4.350 -0.017 0.000 0.193 115 E C 1.380 177.880 176.600 -0.167 0.000 0.988 115 E CA 0.379 56.784 56.400 0.009 0.000 0.828 115 E CB -0.405 29.354 29.700 0.097 0.000 0.763 115 E HN 0.757 nan 8.360 nan 0.000 0.478 116 G N 1.219 109.961 108.800 -0.097 0.000 2.760 116 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.246 116 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.246 116 G C -1.062 173.744 174.900 -0.158 0.000 1.359 116 G CA -0.452 44.557 45.100 -0.150 0.000 0.861 116 G HN 0.086 nan 8.290 nan 0.000 0.541 117 D N -0.333 119.976 120.400 -0.151 0.000 2.400 117 D HA 0.396 5.026 4.640 -0.017 0.000 0.238 117 D C 0.112 176.280 176.300 -0.220 0.000 1.157 117 D CA 0.581 54.565 54.000 -0.027 0.000 0.889 117 D CB 0.312 41.174 40.800 0.103 0.000 1.199 117 D HN 0.426 nan 8.370 nan 0.000 0.436 118 W N 1.137 122.381 121.300 -0.093 0.000 2.438 118 W HA 0.363 5.024 4.660 0.002 0.000 0.324 118 W C -0.311 176.364 176.519 0.260 0.000 1.119 118 W CA -0.635 56.685 57.345 -0.041 0.000 1.221 118 W CB 0.745 30.198 29.460 -0.011 0.000 1.253 118 W HN 0.188 nan 8.180 nan 0.000 0.555 119 W N 3.564 125.048 121.300 0.306 0.000 2.844 119 W HA 0.442 5.092 4.660 -0.018 0.000 0.340 119 W C -0.906 175.753 176.519 0.234 0.000 1.093 119 W CA -1.950 55.536 57.345 0.234 0.000 1.212 119 W CB 0.763 30.276 29.460 0.090 0.000 1.422 119 W HN -0.084 nan 8.180 nan 0.000 0.515 120 L N 2.992 124.403 121.223 0.313 0.000 2.319 120 L HA 0.631 4.961 4.340 -0.017 0.000 0.280 120 L C -0.047 176.846 176.870 0.038 0.000 1.099 120 L CA 0.102 54.895 54.840 -0.079 0.000 0.828 120 L CB -0.054 41.860 42.059 -0.242 0.000 1.150 120 L HN 0.429 nan 8.230 nan 0.000 0.442 121 A N 3.718 126.558 122.820 0.034 0.000 2.454 121 A HA 0.620 4.930 4.320 -0.017 0.000 0.302 121 A C -1.687 175.957 177.584 0.100 0.000 1.079 121 A CA -0.581 51.511 52.037 0.092 0.000 0.731 121 A CB 1.032 20.110 19.000 0.130 0.000 1.299 121 A HN 0.801 nan 8.150 nan 0.000 0.413 122 H N 0.684 119.754 119.070 -0.000 0.000 2.505 122 H HA 0.624 5.169 4.556 -0.018 0.000 0.338 122 H C -0.202 175.130 175.328 0.008 0.000 1.057 122 H CA 0.125 56.170 56.048 -0.006 0.000 1.202 122 H CB 1.600 31.355 29.762 -0.013 0.000 1.466 122 H HN 0.565 nan 8.280 nan 0.000 0.499 123 S N 5.061 120.529 115.700 -0.387 0.000 2.474 123 S HA 0.128 4.588 4.470 -0.017 0.000 0.276 123 S C 1.252 175.561 174.600 -0.485 0.000 1.227 123 S CA -0.622 57.392 58.200 -0.310 0.000 1.050 123 S CB 0.019 63.113 63.200 -0.177 0.000 0.939 123 S HN 0.740 nan 8.310 nan 0.000 0.490 124 L N 4.379 125.451 121.223 -0.252 0.000 2.291 124 L HA -0.014 4.316 4.340 -0.017 0.000 0.214 124 L C 2.483 179.286 176.870 -0.112 0.000 1.120 124 L CA 0.802 55.544 54.840 -0.163 0.000 0.799 124 L CB -0.756 41.275 42.059 -0.046 0.000 0.925 124 L HN 0.603 nan 8.230 nan 0.000 0.446 125 T N -1.348 113.147 114.554 -0.099 0.000 2.812 125 T HA -0.120 4.220 4.350 -0.017 0.000 0.264 125 T C 1.874 176.537 174.700 -0.062 0.000 1.042 125 T CA 1.930 63.994 62.100 -0.060 0.000 1.140 125 T CB -0.149 68.693 68.868 -0.042 0.000 0.870 125 T HN 0.521 nan 8.240 nan 0.000 0.445 126 T N -2.182 112.318 114.554 -0.090 0.000 2.971 126 T HA 0.465 4.805 4.350 -0.017 0.000 0.252 126 T C 1.829 176.488 174.700 -0.068 0.000 1.022 126 T CA 0.831 62.892 62.100 -0.063 0.000 0.980 126 T CB 0.302 69.143 68.868 -0.046 0.000 1.044 126 T HN 0.487 nan 8.240 nan 0.000 0.501 127 G N 2.011 110.720 108.800 -0.151 0.000 2.179 127 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.260 127 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.260 127 G C 0.265 175.159 174.900 -0.010 0.000 0.977 127 G CA 0.046 45.091 45.100 -0.092 0.000 0.641 127 G HN 0.692 nan 8.290 nan 0.000 0.533 128 R N 0.248 120.715 120.500 -0.056 0.000 2.577 128 R HA 0.609 4.939 4.340 -0.017 0.000 0.269 128 R C -0.413 175.923 176.300 0.059 0.000 1.084 128 R CA 0.493 56.606 56.100 0.020 0.000 1.163 128 R CB 0.709 31.013 30.300 0.007 0.000 1.100 128 R HN 0.197 nan 8.270 nan 0.000 0.547 129 T N -0.153 114.457 114.554 0.094 0.000 2.952 129 T HA 0.653 4.993 4.350 -0.017 0.000 0.305 129 T C -0.512 174.201 174.700 0.021 0.000 1.064 129 T CA -0.761 61.401 62.100 0.104 0.000 1.008 129 T CB 2.210 71.161 68.868 0.137 0.000 1.078 129 T HN 0.856 nan 8.240 nan 0.000 0.459 130 G N 0.869 109.655 108.800 -0.024 0.000 2.322 130 G HA2 0.464 4.414 3.960 -0.017 0.000 0.295 130 G HA3 0.464 4.414 3.960 -0.017 0.000 0.295 130 G C -2.111 172.747 174.900 -0.070 0.000 1.369 130 G CA -0.914 44.147 45.100 -0.065 0.000 0.821 130 G HN 0.555 nan 8.290 nan 0.000 0.536 131 Y N 0.061 120.466 120.300 0.175 0.000 2.346 131 Y HA 0.544 5.087 4.550 -0.011 0.000 0.330 131 Y C 1.286 177.395 175.900 0.348 0.000 1.178 131 Y CA 0.157 58.428 58.100 0.284 0.000 1.331 131 Y CB 1.038 39.683 38.460 0.309 0.000 1.253 131 Y HN 0.595 nan 8.280 nan 0.000 0.529 132 I N 1.352 122.157 120.570 0.392 0.000 2.785 132 I HA 0.635 4.795 4.170 -0.017 0.000 0.302 132 I C -2.930 172.763 176.117 -0.706 0.000 1.069 132 I CA -3.109 58.150 61.300 -0.069 0.000 1.045 132 I CB 2.603 40.551 38.000 -0.086 0.000 1.236 132 I HN 0.226 nan 8.210 nan 0.000 0.429 133 P HA 0.136 nan 4.420 nan 0.000 0.287 133 P C 0.548 177.277 177.300 -0.952 0.000 1.307 133 P CA -0.286 61.756 63.100 -1.762 0.000 0.777 133 P CB 1.457 32.147 31.700 -1.684 0.000 0.883 134 S N 2.774 117.857 115.700 -1.029 0.000 2.474 134 S HA -0.145 4.315 4.470 -0.017 0.000 0.235 134 S C 1.334 175.580 174.600 -0.590 0.000 0.997 134 S CA 0.807 58.333 58.200 -1.123 0.000 0.949 134 S CB -0.931 61.067 63.200 -2.003 0.000 0.766 134 S HN 0.267 nan 8.310 nan 0.000 0.517 135 N N 0.652 119.134 118.700 -0.363 0.000 2.520 135 N HA 0.031 4.761 4.740 -0.017 0.000 0.185 135 N C 0.371 175.831 175.510 -0.083 0.000 1.068 135 N CA 0.729 53.679 53.050 -0.167 0.000 0.911 135 N CB -0.462 37.960 38.487 -0.108 0.000 0.961 135 N HN 0.541 nan 8.380 nan 0.000 0.446 136 Y N -0.185 119.938 120.300 -0.295 0.000 2.490 136 Y HA 0.130 4.672 4.550 -0.015 0.000 0.281 136 Y C 0.990 176.797 175.900 -0.155 0.000 1.174 136 Y CA -0.484 57.492 58.100 -0.207 0.000 1.295 136 Y CB 0.093 38.420 38.460 -0.221 0.000 1.062 136 Y HN -0.181 nan 8.280 nan 0.000 0.522 137 V N -2.775 117.122 119.914 -0.029 0.000 3.126 137 V HA 1.019 5.129 4.120 -0.017 0.000 0.314 137 V C -0.706 175.390 176.094 0.004 0.000 1.138 137 V CA -1.305 60.992 62.300 -0.005 0.000 1.034 137 V CB 1.579 33.416 31.823 0.025 0.000 1.075 137 V HN -0.101 nan 8.190 nan 0.000 0.442 138 A N 1.632 124.475 122.820 0.037 0.000 2.515 138 A HA 0.952 5.261 4.320 -0.017 0.000 0.298 138 A C -2.855 174.769 177.584 0.067 0.000 1.059 138 A CA -1.398 50.667 52.037 0.046 0.000 0.698 138 A CB 0.745 19.755 19.000 0.017 0.000 1.289 138 A HN 0.923 nan 8.150 nan 0.000 0.404 139 P HA 0.388 nan 4.420 nan 0.000 0.266 139 P C 0.024 177.348 177.300 0.041 0.000 1.195 139 P CA 0.220 63.359 63.100 0.064 0.000 0.768 139 P CB 0.742 32.476 31.700 0.056 0.000 0.838 140 S N 0.000 115.721 115.700 0.035 0.000 2.498 140 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 140 S CA 0.000 58.214 58.200 0.023 0.000 1.107 140 S CB 0.000 63.213 63.200 0.021 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517