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_B 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 0.000 176.326 176.300 0.043 0.000 1.140 84 M CA 0.000 55.312 55.300 0.021 0.000 0.988 84 M CB 0.000 32.522 32.600 -0.129 0.000 1.302 85 T N 1.954 116.408 114.554 -0.167 0.000 2.799 85 T HA 0.771 5.134 4.350 0.022 0.000 0.286 85 T C -1.195 173.280 174.700 -0.375 0.000 0.973 85 T CA 0.030 62.063 62.100 -0.111 0.000 1.035 85 T CB 0.384 69.198 68.868 -0.090 0.000 0.932 85 T HN 0.293 nan 8.240 nan 0.000 0.469 86 F N 1.086 121.001 119.950 -0.058 0.000 2.579 86 F HA 0.684 5.225 4.527 0.024 0.000 0.324 86 F C -0.180 175.566 175.800 -0.089 0.000 1.058 86 F CA -1.167 56.790 58.000 -0.071 0.000 0.944 86 F CB 1.580 40.529 39.000 -0.085 0.000 1.245 86 F HN 0.172 nan 8.300 nan 0.000 0.477 87 V N 1.569 121.538 119.914 0.091 0.000 2.555 87 V HA 0.691 4.825 4.120 0.022 0.000 0.302 87 V C -0.202 175.884 176.094 -0.014 0.000 1.038 87 V CA -1.239 61.068 62.300 0.010 0.000 0.887 87 V CB 1.505 33.321 31.823 -0.012 0.000 0.991 87 V HN 0.909 nan 8.190 nan 0.000 0.434 88 A N 4.553 127.336 122.820 -0.061 0.000 2.492 88 A HA 0.475 4.809 4.320 0.022 0.000 0.254 88 A C 0.817 178.397 177.584 -0.006 0.000 1.091 88 A CA -0.038 51.978 52.037 -0.035 0.000 0.768 88 A CB 0.031 19.051 19.000 0.034 0.000 1.028 88 A HN 0.919 nan 8.150 nan 0.000 0.498 89 L N 1.496 122.672 121.223 -0.077 0.000 2.375 89 L HA 0.141 4.494 4.340 0.022 0.000 0.215 89 L C -0.304 176.193 176.870 -0.621 0.000 1.108 89 L CA 0.621 55.206 54.840 -0.425 0.000 0.830 89 L CB -0.312 41.336 42.059 -0.685 0.000 0.959 89 L HN 0.766 nan 8.230 nan 0.000 0.457 90 Y N -1.827 118.595 120.300 0.204 0.000 2.609 90 Y HA 0.335 4.899 4.550 0.023 0.000 0.342 90 Y C -0.391 175.627 175.900 0.198 0.000 1.058 90 Y CA -1.756 56.445 58.100 0.168 0.000 1.055 90 Y CB 0.798 39.342 38.460 0.139 0.000 1.292 90 Y HN -0.206 nan 8.280 nan 0.000 0.476 91 D N 0.784 121.332 120.400 0.247 0.000 2.399 91 D HA 0.076 4.729 4.640 0.022 0.000 0.241 91 D C -1.242 175.031 176.300 -0.047 0.000 1.133 91 D CA 0.587 54.631 54.000 0.074 0.000 0.890 91 D CB 0.715 41.526 40.800 0.018 0.000 1.201 91 D HN 0.501 nan 8.370 nan 0.000 0.432 92 Y N 0.310 120.285 120.300 -0.541 0.000 2.361 92 Y HA 0.210 4.771 4.550 0.018 0.000 0.328 92 Y C -0.802 174.814 175.900 -0.473 0.000 1.044 92 Y CA -0.816 56.910 58.100 -0.624 0.000 1.085 92 Y CB 1.385 39.211 38.460 -1.057 0.000 1.194 92 Y HN 0.281 nan 8.280 nan 0.000 0.438 93 E N 4.128 123.709 120.200 -1.031 0.000 2.174 93 E HA 0.363 4.726 4.350 0.022 0.000 0.282 93 E C -0.567 175.424 176.600 -1.016 0.000 0.992 93 E CA -0.658 55.281 56.400 -0.769 0.000 0.803 93 E CB 0.858 30.285 29.700 -0.455 0.000 1.090 93 E HN 0.725 nan 8.360 nan 0.000 0.396 94 S N 3.847 119.241 115.700 -0.510 0.000 2.558 94 S HA 0.085 4.569 4.470 0.022 0.000 0.288 94 S C 0.646 175.129 174.600 -0.194 0.000 1.318 94 S CA -0.209 57.851 58.200 -0.234 0.000 1.056 94 S CB 1.309 64.467 63.200 -0.071 0.000 0.853 94 S HN 0.657 nan 8.310 nan 0.000 0.505 95 R N 0.532 120.983 120.500 -0.082 0.000 2.307 95 R HA 0.181 4.534 4.340 0.022 0.000 0.200 95 R C 0.647 176.930 176.300 -0.029 0.000 0.893 95 R CA 0.700 56.770 56.100 -0.050 0.000 1.042 95 R CB 0.469 30.770 30.300 0.000 0.000 1.059 95 R HN 0.896 nan 8.270 nan 0.000 0.530 96 T N -2.653 111.884 114.554 -0.029 0.000 2.804 96 T HA 0.111 4.475 4.350 0.022 0.000 0.290 96 T C 0.685 175.360 174.700 -0.042 0.000 1.099 96 T CA -0.905 61.173 62.100 -0.036 0.000 1.011 96 T CB 1.981 70.817 68.868 -0.053 0.000 1.291 96 T HN 0.171 nan 8.240 nan 0.000 0.523 97 E N -0.201 119.972 120.200 -0.045 0.000 2.478 97 E HA -0.030 4.333 4.350 0.022 0.000 0.198 97 E C 1.264 177.832 176.600 -0.053 0.000 1.046 97 E CA 1.199 57.574 56.400 -0.042 0.000 0.870 97 E CB -0.407 29.272 29.700 -0.036 0.000 0.818 97 E HN 0.768 nan 8.360 nan 0.000 0.527 98 T N -1.640 112.866 114.554 -0.080 0.000 2.985 98 T HA 0.011 4.374 4.350 0.022 0.000 0.254 98 T C 0.286 174.923 174.700 -0.105 0.000 1.021 98 T CA -0.100 61.934 62.100 -0.110 0.000 0.957 98 T CB -0.151 68.606 68.868 -0.185 0.000 1.047 98 T HN 0.202 nan 8.240 nan 0.000 0.511 99 D N 2.003 122.363 120.400 -0.066 0.000 2.354 99 D HA 0.419 5.072 4.640 0.022 0.000 0.247 99 D C -0.359 175.983 176.300 0.069 0.000 1.138 99 D CA -0.945 53.053 54.000 -0.004 0.000 0.958 99 D CB 1.008 41.850 40.800 0.071 0.000 1.144 99 D HN 0.262 nan 8.370 nan 0.000 0.458 100 L N 0.016 121.327 121.223 0.146 0.000 2.298 100 L HA 0.410 4.764 4.340 0.022 0.000 0.284 100 L C -0.740 176.322 176.870 0.320 0.000 1.013 100 L CA -0.288 54.666 54.840 0.190 0.000 0.824 100 L CB 1.427 43.588 42.059 0.171 0.000 1.221 100 L HN 0.306 nan 8.230 nan 0.000 0.418 101 S N 5.134 120.936 115.700 0.171 0.000 2.564 101 S HA 0.660 5.143 4.470 0.022 0.000 0.278 101 S C -0.550 174.159 174.600 0.181 0.000 1.333 101 S CA -0.044 58.189 58.200 0.055 0.000 1.048 101 S CB 0.170 63.340 63.200 -0.050 0.000 0.900 101 S HN 0.551 nan 8.310 nan 0.000 0.505 102 F N -0.438 119.590 119.950 0.129 0.000 2.686 102 F HA 0.705 5.244 4.527 0.021 0.000 0.311 102 F C -0.913 174.941 175.800 0.089 0.000 1.128 102 F CA -1.376 56.680 58.000 0.095 0.000 0.946 102 F CB 0.981 40.038 39.000 0.094 0.000 1.336 102 F HN 0.104 nan 8.300 nan 0.000 0.457 103 K N 1.115 121.702 120.400 0.312 0.000 2.156 103 K HA 0.312 4.645 4.320 0.022 0.000 0.250 103 K C -0.875 175.888 176.600 0.272 0.000 0.955 103 K CA -1.039 55.373 56.287 0.209 0.000 0.855 103 K CB 2.099 34.669 32.500 0.116 0.000 1.101 103 K HN 0.839 nan 8.250 nan 0.000 0.434 104 K N 0.188 120.706 120.400 0.197 0.000 2.530 104 K HA -0.049 4.284 4.320 0.022 0.000 0.280 104 K C 0.742 177.395 176.600 0.087 0.000 1.004 104 K CA 1.610 57.978 56.287 0.136 0.000 1.071 104 K CB -0.187 32.359 32.500 0.076 0.000 0.876 104 K HN 0.796 nan 8.250 nan 0.000 0.487 105 G N 2.822 111.655 108.800 0.055 0.000 2.259 105 G HA2 -0.232 3.741 3.960 0.022 0.000 0.217 105 G HA3 -0.232 3.741 3.960 0.022 0.000 0.217 105 G C -0.286 174.631 174.900 0.029 0.000 1.001 105 G CA -0.039 45.079 45.100 0.030 0.000 0.627 105 G HN 0.676 nan 8.290 nan 0.000 0.501 106 E N 0.998 121.228 120.200 0.050 0.000 2.398 106 E HA 0.375 4.738 4.350 0.022 0.000 0.263 106 E C 0.394 176.987 176.600 -0.010 0.000 1.046 106 E CA -0.048 56.370 56.400 0.031 0.000 0.908 106 E CB 0.526 30.264 29.700 0.062 0.000 0.963 106 E HN 0.337 nan 8.360 nan 0.000 0.431 107 R N 2.454 122.950 120.500 -0.006 0.000 2.265 107 R HA 0.409 4.762 4.340 0.022 0.000 0.319 107 R C -0.516 175.776 176.300 -0.013 0.000 1.006 107 R CA -0.350 55.744 56.100 -0.009 0.000 0.880 107 R CB 0.580 30.877 30.300 -0.004 0.000 1.077 107 R HN 0.306 nan 8.270 nan 0.000 0.454 108 L N 2.347 123.568 121.223 -0.003 0.000 2.381 108 L HA 0.453 4.806 4.340 0.022 0.000 0.268 108 L C -0.390 176.527 176.870 0.079 0.000 0.997 108 L CA -0.861 53.972 54.840 -0.012 0.000 0.818 108 L CB 2.096 44.082 42.059 -0.122 0.000 1.310 108 L HN 0.530 nan 8.230 nan 0.000 0.416 109 Q N 2.635 122.469 119.800 0.056 0.000 2.337 109 Q HA 0.456 4.809 4.340 0.022 0.000 0.266 109 Q C -1.147 174.896 176.000 0.070 0.000 1.023 109 Q CA -0.921 54.940 55.803 0.096 0.000 0.829 109 Q CB 2.161 30.932 28.738 0.055 0.000 1.306 109 Q HN 0.439 nan 8.270 nan 0.000 0.449 110 I N 3.547 124.185 120.570 0.113 0.000 2.533 110 I HA 0.083 4.266 4.170 0.022 0.000 0.284 110 I C -0.070 176.072 176.117 0.041 0.000 1.109 110 I CA -0.182 61.148 61.300 0.050 0.000 1.412 110 I CB 0.792 38.841 38.000 0.082 0.000 1.396 110 I HN 0.446 nan 8.210 nan 0.000 0.543 111 V N 7.654 127.580 119.914 0.021 0.000 2.383 111 V HA 0.224 4.357 4.120 0.022 0.000 0.275 111 V C 0.582 176.695 176.094 0.031 0.000 1.036 111 V CA -0.921 61.394 62.300 0.025 0.000 0.889 111 V CB 0.884 32.718 31.823 0.017 0.000 0.985 111 V HN 0.644 nan 8.190 nan 0.000 0.459 112 N N 4.255 122.975 118.700 0.033 0.000 2.458 112 N HA 0.094 4.847 4.740 0.022 0.000 0.258 112 N C -0.354 175.178 175.510 0.036 0.000 1.219 112 N CA 0.361 53.432 53.050 0.034 0.000 0.902 112 N CB 0.517 39.022 38.487 0.029 0.000 1.076 112 N HN 0.681 nan 8.380 nan 0.000 0.455 113 N N -0.417 118.307 118.700 0.040 0.000 2.369 113 N HA 0.123 4.876 4.740 0.022 0.000 0.287 113 N C 0.609 176.144 175.510 0.042 0.000 1.067 113 N CA -0.489 52.594 53.050 0.055 0.000 0.888 113 N CB 1.062 39.599 38.487 0.084 0.000 1.616 113 N HN 0.427 nan 8.380 nan 0.000 0.482 114 T N -0.138 114.444 114.554 0.047 0.000 2.995 114 T HA -0.021 4.342 4.350 0.022 0.000 0.269 114 T C 0.906 175.628 174.700 0.035 0.000 1.091 114 T CA 1.148 63.267 62.100 0.031 0.000 1.128 114 T CB -0.098 68.790 68.868 0.033 0.000 0.891 114 T HN 0.587 nan 8.240 nan 0.000 0.492 115 E N 1.212 121.452 120.200 0.067 0.000 2.150 115 E HA 0.331 4.694 4.350 0.022 0.000 0.193 115 E C 1.383 177.876 176.600 -0.179 0.000 0.985 115 E CA 0.397 56.795 56.400 -0.003 0.000 0.814 115 E CB -0.440 29.308 29.700 0.080 0.000 0.752 115 E HN 0.766 nan 8.360 nan 0.000 0.466 116 G N 1.208 109.945 108.800 -0.106 0.000 2.728 116 G HA2 -0.197 3.776 3.960 0.022 0.000 0.294 116 G HA3 -0.197 3.776 3.960 0.022 0.000 0.294 116 G C -1.080 173.723 174.900 -0.163 0.000 1.342 116 G CA -0.448 44.557 45.100 -0.158 0.000 0.866 116 G HN 0.079 nan 8.290 nan 0.000 0.534 117 D N -0.409 119.901 120.400 -0.150 0.000 2.382 117 D HA 0.396 5.050 4.640 0.022 0.000 0.240 117 D C 0.060 176.233 176.300 -0.212 0.000 1.146 117 D CA 0.587 54.574 54.000 -0.022 0.000 0.897 117 D CB 0.353 41.220 40.800 0.112 0.000 1.197 117 D HN 0.416 nan 8.370 nan 0.000 0.432 118 W N 0.842 122.089 121.300 -0.088 0.000 2.496 118 W HA 0.346 5.014 4.660 0.013 0.000 0.327 118 W C -0.318 176.362 176.519 0.268 0.000 1.086 118 W CA -0.644 56.678 57.345 -0.039 0.000 1.222 118 W CB 0.801 30.252 29.460 -0.014 0.000 1.304 118 W HN 0.191 nan 8.180 nan 0.000 0.547 119 W N 3.566 125.048 121.300 0.304 0.000 2.761 119 W HA 0.452 5.123 4.660 0.018 0.000 0.340 119 W C -0.892 175.772 176.519 0.242 0.000 1.072 119 W CA -1.957 55.530 57.345 0.238 0.000 1.215 119 W CB 0.714 30.230 29.460 0.093 0.000 1.420 119 W HN -0.085 nan 8.180 nan 0.000 0.519 120 L N 2.952 124.368 121.223 0.321 0.000 2.313 120 L HA 0.626 4.979 4.340 0.022 0.000 0.282 120 L C -0.050 176.843 176.870 0.038 0.000 1.092 120 L CA 0.095 54.888 54.840 -0.078 0.000 0.831 120 L CB -0.063 41.849 42.059 -0.247 0.000 1.159 120 L HN 0.425 nan 8.230 nan 0.000 0.442 121 A N 3.706 126.546 122.820 0.033 0.000 2.454 121 A HA 0.603 4.936 4.320 0.022 0.000 0.302 121 A C -1.660 175.984 177.584 0.099 0.000 1.079 121 A CA -0.588 51.504 52.037 0.092 0.000 0.731 121 A CB 0.988 20.067 19.000 0.132 0.000 1.299 121 A HN 0.795 nan 8.150 nan 0.000 0.413 122 H N 0.798 119.868 119.070 -0.000 0.000 2.481 122 H HA 0.613 5.179 4.556 0.017 0.000 0.333 122 H C -0.128 175.205 175.328 0.008 0.000 1.066 122 H CA 0.145 56.189 56.048 -0.006 0.000 1.209 122 H CB 1.540 31.295 29.762 -0.013 0.000 1.445 122 H HN 0.546 nan 8.280 nan 0.000 0.488 123 S N 5.107 120.577 115.700 -0.383 0.000 2.448 123 S HA 0.123 4.606 4.470 0.022 0.000 0.279 123 S C 1.288 175.597 174.600 -0.486 0.000 1.195 123 S CA -0.624 57.392 58.200 -0.307 0.000 1.051 123 S CB -0.014 63.080 63.200 -0.176 0.000 0.948 123 S HN 0.745 nan 8.310 nan 0.000 0.493 124 L N 4.372 125.439 121.223 -0.259 0.000 2.291 124 L HA -0.019 4.334 4.340 0.022 0.000 0.214 124 L C 2.470 179.271 176.870 -0.115 0.000 1.120 124 L CA 0.798 55.536 54.840 -0.170 0.000 0.799 124 L CB -0.755 41.272 42.059 -0.052 0.000 0.925 124 L HN 0.600 nan 8.230 nan 0.000 0.446 125 T N -1.314 113.180 114.554 -0.100 0.000 2.812 125 T HA -0.121 4.242 4.350 0.022 0.000 0.264 125 T C 1.875 176.538 174.700 -0.062 0.000 1.042 125 T CA 1.938 64.002 62.100 -0.061 0.000 1.140 125 T CB -0.145 68.698 68.868 -0.042 0.000 0.870 125 T HN 0.522 nan 8.240 nan 0.000 0.445 126 T N -2.182 112.319 114.554 -0.088 0.000 2.971 126 T HA 0.458 4.821 4.350 0.022 0.000 0.252 126 T C 1.844 176.505 174.700 -0.065 0.000 1.022 126 T CA 0.822 62.885 62.100 -0.061 0.000 0.980 126 T CB 0.257 69.098 68.868 -0.044 0.000 1.044 126 T HN 0.482 nan 8.240 nan 0.000 0.501 127 G N 2.080 110.793 108.800 -0.145 0.000 2.184 127 G HA2 -0.266 3.707 3.960 0.022 0.000 0.264 127 G HA3 -0.266 3.707 3.960 0.022 0.000 0.264 127 G C 0.248 175.145 174.900 -0.004 0.000 0.975 127 G CA 0.090 45.134 45.100 -0.092 0.000 0.642 127 G HN 0.694 nan 8.290 nan 0.000 0.536 128 R N 0.218 120.688 120.500 -0.050 0.000 2.560 128 R HA 0.601 4.954 4.340 0.022 0.000 0.270 128 R C -0.425 175.911 176.300 0.061 0.000 1.074 128 R CA 0.457 56.571 56.100 0.023 0.000 1.140 128 R CB 0.743 31.048 30.300 0.009 0.000 1.073 128 R HN 0.195 nan 8.270 nan 0.000 0.527 129 T N -0.038 114.573 114.554 0.094 0.000 2.952 129 T HA 0.650 5.014 4.350 0.022 0.000 0.305 129 T C -0.488 174.225 174.700 0.021 0.000 1.064 129 T CA -0.786 61.376 62.100 0.104 0.000 1.008 129 T CB 2.195 71.146 68.868 0.137 0.000 1.078 129 T HN 0.853 nan 8.240 nan 0.000 0.459 130 G N 0.915 109.702 108.800 -0.022 0.000 2.349 130 G HA2 0.480 4.453 3.960 0.022 0.000 0.294 130 G HA3 0.480 4.453 3.960 0.022 0.000 0.294 130 G C -2.093 172.770 174.900 -0.063 0.000 1.380 130 G CA -0.896 44.169 45.100 -0.059 0.000 0.811 130 G HN 0.552 nan 8.290 nan 0.000 0.519 131 Y N 0.064 120.468 120.300 0.174 0.000 2.346 131 Y HA 0.542 5.099 4.550 0.012 0.000 0.330 131 Y C 1.284 177.394 175.900 0.350 0.000 1.178 131 Y CA 0.140 58.411 58.100 0.284 0.000 1.331 131 Y CB 1.047 39.691 38.460 0.306 0.000 1.253 131 Y HN 0.587 nan 8.280 nan 0.000 0.529 132 I N 1.324 122.134 120.570 0.400 0.000 2.785 132 I HA 0.625 4.809 4.170 0.022 0.000 0.302 132 I C -2.914 172.789 176.117 -0.691 0.000 1.069 132 I CA -3.115 58.149 61.300 -0.059 0.000 1.045 132 I CB 2.594 40.543 38.000 -0.085 0.000 1.236 132 I HN 0.232 nan 8.210 nan 0.000 0.429 133 P HA 0.128 nan 4.420 nan 0.000 0.281 133 P C 0.549 177.286 177.300 -0.938 0.000 1.286 133 P CA -0.259 61.802 63.100 -1.731 0.000 0.772 133 P CB 1.423 32.107 31.700 -1.695 0.000 0.862 134 S N 2.808 117.898 115.700 -1.017 0.000 2.447 134 S HA -0.141 4.342 4.470 0.022 0.000 0.233 134 S C 1.327 175.574 174.600 -0.587 0.000 1.006 134 S CA 0.780 58.312 58.200 -1.114 0.000 0.957 134 S CB -0.925 61.089 63.200 -1.977 0.000 0.773 134 S HN 0.270 nan 8.310 nan 0.000 0.507 135 N N 0.604 119.086 118.700 -0.364 0.000 2.573 135 N HA 0.039 4.792 4.740 0.022 0.000 0.187 135 N C 0.276 175.739 175.510 -0.079 0.000 1.107 135 N CA 0.683 53.633 53.050 -0.166 0.000 0.918 135 N CB -0.434 37.988 38.487 -0.109 0.000 0.966 135 N HN 0.541 nan 8.380 nan 0.000 0.448 136 Y N -0.282 119.841 120.300 -0.295 0.000 2.466 136 Y HA 0.149 4.717 4.550 0.029 0.000 0.272 136 Y C 0.943 176.749 175.900 -0.156 0.000 1.169 136 Y CA -0.528 57.448 58.100 -0.206 0.000 1.285 136 Y CB 0.165 38.493 38.460 -0.220 0.000 1.078 136 Y HN -0.186 nan 8.280 nan 0.000 0.523 137 V N -2.724 117.171 119.914 -0.031 0.000 3.102 137 V HA 1.020 5.153 4.120 0.022 0.000 0.312 137 V C -0.719 175.376 176.094 0.001 0.000 1.135 137 V CA -1.324 60.972 62.300 -0.008 0.000 1.022 137 V CB 1.574 33.409 31.823 0.021 0.000 1.056 137 V HN -0.099 nan 8.190 nan 0.000 0.436 138 A N 1.792 124.633 122.820 0.035 0.000 2.515 138 A HA 0.968 5.301 4.320 0.022 0.000 0.298 138 A C -2.817 174.806 177.584 0.065 0.000 1.059 138 A CA -1.394 50.669 52.037 0.043 0.000 0.698 138 A CB 0.777 19.787 19.000 0.016 0.000 1.289 138 A HN 0.925 nan 8.150 nan 0.000 0.404 139 P HA 0.437 nan 4.420 nan 0.000 0.269 139 P C 0.014 177.339 177.300 0.041 0.000 1.209 139 P CA 0.074 63.213 63.100 0.065 0.000 0.776 139 P CB 0.807 32.541 31.700 0.057 0.000 0.876 140 S N 0.000 115.721 115.700 0.035 0.000 2.498 140 S HA 0.000 4.483 4.470 0.022 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