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 2rf4_1_D DATA FIRST_RESID 17 DATA SEQUENCE NTPVVIHATQ LPQHVSTDEV LQFLESFIDE KENIIDXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XIDTNLSSSI SQLKRIQRDF KGLPP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.510 175.510 -0.001 0.000 1.280 17 N CA 0.000 53.050 53.050 0.001 0.000 0.885 17 N CB 0.000 38.488 38.487 0.001 0.000 1.341 18 T N -0.354 114.199 114.554 -0.002 0.000 2.802 18 T HA 0.534 4.885 4.350 0.001 0.000 0.311 18 T C -2.978 171.718 174.700 -0.006 0.000 1.405 18 T CA -0.819 61.279 62.100 -0.003 0.000 1.016 18 T CB 1.637 70.503 68.868 -0.002 0.000 1.352 18 T HN -0.009 nan 8.240 nan 0.000 0.498 19 P HA 0.524 nan 4.420 nan 0.000 0.277 19 P C -0.839 176.450 177.300 -0.017 0.000 1.240 19 P CA -0.553 62.539 63.100 -0.014 0.000 0.798 19 P CB 1.297 32.987 31.700 -0.016 0.000 0.979 20 V N 2.773 122.673 119.914 -0.023 0.000 2.532 20 V HA 0.351 4.471 4.120 0.001 0.000 0.295 20 V C -0.124 175.941 176.094 -0.049 0.000 1.041 20 V CA -0.772 61.512 62.300 -0.027 0.000 0.926 20 V CB 1.692 33.502 31.823 -0.021 0.000 0.992 20 V HN 0.446 nan 8.190 nan 0.000 0.457 21 V N 5.746 125.625 119.914 -0.058 0.000 2.465 21 V HA 0.631 4.751 4.120 0.001 0.000 0.279 21 V C -0.162 175.839 176.094 -0.155 0.000 1.045 21 V CA -0.454 61.774 62.300 -0.119 0.000 0.938 21 V CB 1.018 32.778 31.823 -0.106 0.000 0.986 21 V HN 0.695 nan 8.190 nan 0.000 0.467 22 I N 4.295 124.722 120.570 -0.239 0.000 2.406 22 I HA 0.540 4.710 4.170 0.001 0.000 0.290 22 I C -0.685 175.242 176.117 -0.318 0.000 0.999 22 I CA -0.371 60.813 61.300 -0.194 0.000 1.124 22 I CB 1.644 39.575 38.000 -0.114 0.000 1.289 22 I HN 0.734 nan 8.210 nan 0.000 0.441 23 H N 4.070 123.130 119.070 -0.016 0.000 2.658 23 H HA 0.555 5.111 4.556 -0.000 0.000 0.337 23 H C -0.168 175.147 175.328 -0.021 0.000 1.009 23 H CA -0.648 55.390 56.048 -0.017 0.000 1.231 23 H CB 1.815 31.569 29.762 -0.013 0.000 1.508 23 H HN 0.737 nan 8.280 nan 0.000 0.517 24 A N 1.985 124.872 122.820 0.110 0.000 2.477 24 A HA 0.183 4.504 4.320 0.001 0.000 0.246 24 A C 1.188 178.796 177.584 0.040 0.000 1.078 24 A CA 0.337 52.400 52.037 0.044 0.000 0.770 24 A CB 0.016 19.030 19.000 0.022 0.000 1.011 24 A HN 0.918 nan 8.150 nan 0.000 0.494 25 T N -0.881 113.681 114.554 0.014 0.000 3.044 25 T HA 0.338 4.688 4.350 0.001 0.000 0.260 25 T C 0.292 174.987 174.700 -0.008 0.000 1.019 25 T CA -0.086 62.015 62.100 0.003 0.000 0.921 25 T CB 0.167 69.036 68.868 0.001 0.000 1.053 25 T HN 0.621 nan 8.240 nan 0.000 0.533 26 Q N 0.379 120.172 119.800 -0.012 0.000 2.482 26 Q HA 0.466 4.806 4.340 0.001 0.000 0.286 26 Q C -1.515 174.473 176.000 -0.021 0.000 1.007 26 Q CA -0.748 55.044 55.803 -0.017 0.000 0.801 26 Q CB 2.751 31.474 28.738 -0.024 0.000 1.455 26 Q HN 0.341 nan 8.270 nan 0.000 0.398 27 L N 2.467 123.678 121.223 -0.019 0.000 2.380 27 L HA 0.352 4.692 4.340 0.001 0.000 0.273 27 L C -1.992 174.856 176.870 -0.037 0.000 1.138 27 L CA -1.173 53.655 54.840 -0.020 0.000 0.832 27 L CB 0.701 42.755 42.059 -0.009 0.000 1.124 27 L HN 0.345 nan 8.230 nan 0.000 0.454 28 P HA 0.050 nan 4.420 nan 0.000 0.265 28 P C -1.577 175.665 177.300 -0.096 0.000 1.187 28 P CA 0.031 63.073 63.100 -0.097 0.000 0.766 28 P CB 0.512 32.139 31.700 -0.123 0.000 0.820 29 Q N 1.826 121.556 119.800 -0.117 0.000 2.327 29 Q HA 0.199 4.539 4.340 0.001 0.000 0.270 29 Q C -0.762 175.175 176.000 -0.106 0.000 1.022 29 Q CA -0.355 55.406 55.803 -0.071 0.000 0.773 29 Q CB 0.478 29.190 28.738 -0.043 0.000 1.251 29 Q HN 0.432 nan 8.270 nan 0.000 0.457 30 H N 2.132 121.185 119.070 -0.029 0.000 3.004 30 H HA 0.090 4.647 4.556 0.001 0.000 0.316 30 H C -0.531 174.782 175.328 -0.024 0.000 1.014 30 H CA 0.296 56.330 56.048 -0.024 0.000 1.454 30 H CB 0.915 30.672 29.762 -0.008 0.000 1.472 30 H HN 0.365 nan 8.280 nan 0.000 0.571 31 V N 4.386 124.326 119.914 0.044 0.000 2.539 31 V HA 0.121 4.242 4.120 0.001 0.000 0.292 31 V C 0.520 176.650 176.094 0.059 0.000 1.045 31 V CA -0.487 61.824 62.300 0.017 0.000 0.945 31 V CB 1.511 33.298 31.823 -0.060 0.000 0.993 31 V HN 0.982 nan 8.190 nan 0.000 0.464 32 S N 3.725 119.458 115.700 0.056 0.000 2.587 32 S HA -0.016 4.455 4.470 0.001 0.000 0.260 32 S C 1.434 176.094 174.600 0.099 0.000 1.353 32 S CA 0.724 58.969 58.200 0.075 0.000 0.995 32 S CB 0.897 64.133 63.200 0.060 0.000 0.912 32 S HN 1.093 nan 8.310 nan 0.000 0.568 33 T N -0.845 113.793 114.554 0.141 0.000 2.867 33 T HA -0.140 4.211 4.350 0.001 0.000 0.268 33 T C 1.384 176.186 174.700 0.170 0.000 1.057 33 T CA 1.708 63.947 62.100 0.232 0.000 1.136 33 T CB -0.786 68.230 68.868 0.246 0.000 0.874 33 T HN 0.698 nan 8.240 nan 0.000 0.466 34 D N 0.277 120.743 120.400 0.110 0.000 2.234 34 D HA -0.043 4.598 4.640 0.001 0.000 0.205 34 D C 1.990 178.329 176.300 0.064 0.000 0.962 34 D CA 0.812 54.863 54.000 0.085 0.000 0.855 34 D CB 0.076 40.915 40.800 0.065 0.000 0.951 34 D HN 0.660 nan 8.370 nan 0.000 0.500 35 E N 0.178 120.410 120.200 0.054 0.000 2.107 35 E HA -0.102 4.249 4.350 0.001 0.000 0.191 35 E C 2.212 178.842 176.600 0.051 0.000 0.982 35 E CA 0.375 56.802 56.400 0.045 0.000 0.809 35 E CB 0.108 29.824 29.700 0.025 0.000 0.756 35 E HN 0.080 nan 8.360 nan 0.000 0.459 36 V N 1.316 121.234 119.914 0.006 0.000 2.407 36 V HA -0.202 3.918 4.120 0.001 0.000 0.248 36 V C 2.117 178.201 176.094 -0.016 0.000 1.055 36 V CA 1.285 63.562 62.300 -0.037 0.000 1.049 36 V CB -0.169 31.494 31.823 -0.268 0.000 0.662 36 V HN 0.177 nan 8.190 nan 0.000 0.455 37 L N 0.234 121.441 121.223 -0.028 0.000 2.131 37 L HA -0.185 4.156 4.340 0.001 0.000 0.210 37 L C 2.530 179.415 176.870 0.025 0.000 1.092 37 L CA 2.577 57.421 54.840 0.006 0.000 0.759 37 L CB -0.788 41.314 42.059 0.072 0.000 0.903 37 L HN 0.561 nan 8.230 nan 0.000 0.435 38 Q N -2.121 117.710 119.800 0.052 0.000 2.212 38 Q HA -0.181 4.160 4.340 0.001 0.000 0.199 38 Q C 2.171 178.213 176.000 0.069 0.000 0.950 38 Q CA 0.903 56.737 55.803 0.052 0.000 0.863 38 Q CB -0.152 28.621 28.738 0.059 0.000 0.944 38 Q HN 0.478 nan 8.270 nan 0.000 0.465 39 F N 0.850 120.785 119.950 -0.026 0.000 2.113 39 F HA -0.159 4.369 4.527 0.001 0.000 0.297 39 F C 1.499 177.316 175.800 0.027 0.000 1.103 39 F CA 1.290 59.280 58.000 -0.017 0.000 1.248 39 F CB -0.339 38.619 39.000 -0.069 0.000 0.999 39 F HN 0.039 nan 8.300 nan 0.000 0.475 40 L N 0.094 121.133 121.223 -0.307 0.000 1.989 40 L HA -0.214 4.127 4.340 0.001 0.000 0.211 40 L C 2.577 179.318 176.870 -0.215 0.000 1.071 40 L CA 1.852 56.486 54.840 -0.342 0.000 0.749 40 L CB -0.837 41.146 42.059 -0.126 0.000 0.890 40 L HN 0.166 nan 8.230 nan 0.000 0.431 41 E N -0.050 120.080 120.200 -0.117 0.000 2.049 41 E HA -0.253 4.098 4.350 0.001 0.000 0.198 41 E C 2.345 178.886 176.600 -0.098 0.000 1.007 41 E CA 1.982 58.335 56.400 -0.079 0.000 0.809 41 E CB -0.335 29.343 29.700 -0.036 0.000 0.749 41 E HN 0.227 nan 8.360 nan 0.000 0.450 42 S N -1.482 114.160 115.700 -0.096 0.000 2.368 42 S HA -0.127 4.343 4.470 0.001 0.000 0.225 42 S C 1.843 176.386 174.600 -0.094 0.000 1.030 42 S CA 1.228 59.385 58.200 -0.071 0.000 0.999 42 S CB -0.553 62.638 63.200 -0.015 0.000 0.844 42 S HN 0.454 nan 8.310 nan 0.000 0.459 43 F N 1.459 121.185 119.950 -0.373 0.000 2.163 43 F HA 0.076 4.604 4.527 0.001 0.000 0.297 43 F C 1.804 177.461 175.800 -0.239 0.000 1.094 43 F CA 1.170 58.953 58.000 -0.363 0.000 1.290 43 F CB -0.207 38.362 39.000 -0.719 0.000 1.017 43 F HN 0.188 nan 8.300 nan 0.000 0.483 44 I N 0.648 121.028 120.570 -0.317 0.000 2.058 44 I HA -0.367 3.804 4.170 0.001 0.000 0.235 44 I C 2.502 178.440 176.117 -0.298 0.000 1.053 44 I CA 2.033 63.140 61.300 -0.321 0.000 1.313 44 I CB -0.825 37.085 38.000 -0.150 0.000 1.039 44 I HN 0.265 nan 8.210 nan 0.000 0.396 45 D N 0.842 121.128 120.400 -0.190 0.000 2.157 45 D HA -0.327 4.314 4.640 0.001 0.000 0.191 45 D C 1.963 178.166 176.300 -0.161 0.000 1.004 45 D CA 2.334 56.249 54.000 -0.142 0.000 0.854 45 D CB -0.056 40.685 40.800 -0.097 0.000 0.936 45 D HN 0.431 nan 8.370 nan 0.000 0.446 46 E N -0.185 119.902 120.200 -0.189 0.000 2.051 46 E HA -0.176 4.174 4.350 0.001 0.000 0.192 46 E C 2.098 178.562 176.600 -0.227 0.000 0.991 46 E CA 1.176 57.474 56.400 -0.170 0.000 0.799 46 E CB 0.178 29.798 29.700 -0.133 0.000 0.748 46 E HN 0.061 nan 8.360 nan 0.000 0.449 47 K N 0.297 120.460 120.400 -0.395 0.000 2.167 47 K HA -0.077 4.244 4.320 0.001 0.000 0.203 47 K C 1.791 178.245 176.600 -0.243 0.000 1.052 47 K CA 0.888 56.944 56.287 -0.386 0.000 0.956 47 K CB 0.005 32.092 32.500 -0.689 0.000 0.735 47 K HN 0.252 nan 8.250 nan 0.000 0.451 48 E N 1.045 121.113 120.200 -0.221 0.000 2.481 48 E HA -0.028 4.322 4.350 0.001 0.000 0.195 48 E C 0.281 176.819 176.600 -0.104 0.000 1.047 48 E CA -0.192 56.123 56.400 -0.142 0.000 0.867 48 E CB 0.168 29.791 29.700 -0.127 0.000 0.858 48 E HN 0.240 nan 8.360 nan 0.000 0.513 49 N N 0.287 118.922 118.700 -0.109 0.000 2.415 49 N HA 0.044 4.785 4.740 0.001 0.000 0.248 49 N C 0.310 175.782 175.510 -0.063 0.000 1.271 49 N CA -0.444 52.559 53.050 -0.078 0.000 0.913 49 N CB 0.645 39.086 38.487 -0.076 0.000 1.129 49 N HN -0.026 nan 8.380 nan 0.000 0.444 50 I N 1.897 122.438 120.570 -0.047 0.000 3.524 50 I HA -0.119 4.051 4.170 0.001 0.000 0.239 50 I C 1.311 177.406 176.117 -0.035 0.000 1.291 50 I CA 0.186 61.464 61.300 -0.037 0.000 1.048 50 I CB 0.072 38.055 38.000 -0.029 0.000 1.528 50 I HN 0.722 nan 8.210 nan 0.000 0.814 51 I N -0.312 120.241 120.570 -0.028 0.000 5.908 51 I HA -0.289 3.881 4.170 0.001 0.000 0.126 51 I C 0.186 176.286 176.117 -0.028 0.000 1.818 51 I CA 0.117 61.403 61.300 -0.023 0.000 2.044 51 I CB -2.013 35.974 38.000 -0.022 0.000 3.408 51 I HN 0.749 nan 8.210 nan 0.000 0.171 79 D N 4.746 125.136 120.400 -0.017 0.000 2.844 79 D HA 0.012 4.652 4.640 0.001 0.000 0.271 79 D C 0.416 176.711 176.300 -0.007 0.000 1.386 79 D CA 1.261 55.252 54.000 -0.016 0.000 1.053 79 D CB -0.207 40.585 40.800 -0.013 0.000 1.107 79 D HN 0.633 nan 8.370 nan 0.000 0.395 80 T N 2.199 116.751 114.554 -0.002 0.000 3.398 80 T HA -0.184 4.167 4.350 0.001 0.000 0.408 80 T C -0.147 174.557 174.700 0.008 0.000 0.769 80 T CA 0.815 62.917 62.100 0.004 0.000 2.018 80 T CB -1.784 67.088 68.868 0.007 0.000 1.703 80 T HN 0.412 nan 8.240 nan 0.000 0.639 81 N N -2.078 116.625 118.700 0.006 0.000 2.690 81 N HA -0.217 4.524 4.740 0.001 0.000 0.249 81 N C 0.703 176.222 175.510 0.014 0.000 1.125 81 N CA 1.126 54.182 53.050 0.009 0.000 0.794 81 N CB -1.079 37.415 38.487 0.013 0.000 1.152 81 N HN 0.610 nan 8.380 nan 0.000 0.571 82 L N -0.361 120.868 121.223 0.010 0.000 2.509 82 L HA 0.181 4.522 4.340 0.001 0.000 0.222 82 L C 1.740 178.608 176.870 -0.004 0.000 1.123 82 L CA 0.935 55.783 54.840 0.013 0.000 0.856 82 L CB 0.079 42.141 42.059 0.005 0.000 0.985 82 L HN 0.111 nan 8.230 nan 0.000 0.456 83 S N -0.763 114.932 115.700 -0.008 0.000 2.345 83 S HA -0.164 4.306 4.470 0.001 0.000 0.220 83 S C 2.049 176.645 174.600 -0.006 0.000 1.031 83 S CA 1.442 59.633 58.200 -0.016 0.000 0.996 83 S CB -0.484 62.708 63.200 -0.014 0.000 0.882 83 S HN 0.712 nan 8.310 nan 0.000 0.445 84 S N 2.131 117.833 115.700 0.004 0.000 2.368 84 S HA -0.043 4.428 4.470 0.001 0.000 0.224 84 S C 1.998 176.611 174.600 0.020 0.000 1.029 84 S CA 1.153 59.359 58.200 0.011 0.000 0.988 84 S CB -0.732 62.476 63.200 0.012 0.000 0.838 84 S HN 0.349 nan 8.310 nan 0.000 0.462 85 S N 2.491 118.208 115.700 0.028 0.000 2.359 85 S HA -0.050 4.421 4.470 0.001 0.000 0.223 85 S C 1.814 176.446 174.600 0.053 0.000 1.039 85 S CA 1.712 59.942 58.200 0.049 0.000 1.042 85 S CB -0.674 62.566 63.200 0.066 0.000 0.915 85 S HN 0.509 nan 8.310 nan 0.000 0.439 86 I N 1.031 121.619 120.570 0.031 0.000 2.208 86 I HA -0.198 3.972 4.170 0.001 0.000 0.245 86 I C 2.689 178.812 176.117 0.009 0.000 1.097 86 I CA 1.134 62.439 61.300 0.009 0.000 1.363 86 I CB -0.467 37.504 38.000 -0.049 0.000 1.051 86 I HN 0.297 nan 8.210 nan 0.000 0.413 87 S N 0.136 115.840 115.700 0.007 0.000 2.370 87 S HA -0.310 4.160 4.470 0.001 0.000 0.226 87 S C 2.035 176.649 174.600 0.024 0.000 1.033 87 S CA 1.877 60.083 58.200 0.009 0.000 1.011 87 S CB -0.200 63.004 63.200 0.008 0.000 0.852 87 S HN 0.435 nan 8.310 nan 0.000 0.457 88 Q N 0.022 119.842 119.800 0.034 0.000 2.124 88 Q HA 0.032 4.372 4.340 0.001 0.000 0.202 88 Q C 2.086 178.121 176.000 0.058 0.000 0.977 88 Q CA 1.390 57.220 55.803 0.046 0.000 0.850 88 Q CB -0.167 28.600 28.738 0.049 0.000 0.901 88 Q HN 0.561 nan 8.270 nan 0.000 0.429 89 L N 0.213 121.473 121.223 0.063 0.000 2.201 89 L HA -0.175 4.165 4.340 0.001 0.000 0.212 89 L C 2.097 178.998 176.870 0.051 0.000 1.105 89 L CA 1.021 55.904 54.840 0.071 0.000 0.775 89 L CB -0.241 41.876 42.059 0.097 0.000 0.913 89 L HN 0.155 nan 8.230 nan 0.000 0.440 90 K N -0.190 120.231 120.400 0.036 0.000 2.167 90 K HA -0.072 4.248 4.320 0.001 0.000 0.203 90 K C 2.170 178.799 176.600 0.048 0.000 1.052 90 K CA 0.705 57.009 56.287 0.029 0.000 0.956 90 K CB -0.012 32.496 32.500 0.012 0.000 0.735 90 K HN 0.303 nan 8.250 nan 0.000 0.451 91 R N 0.812 121.344 120.500 0.054 0.000 2.075 91 R HA 0.003 4.343 4.340 0.001 0.000 0.232 91 R C 2.349 178.709 176.300 0.099 0.000 1.126 91 R CA 1.004 57.142 56.100 0.063 0.000 0.963 91 R CB -0.293 30.040 30.300 0.054 0.000 0.858 91 R HN 0.133 nan 8.270 nan 0.000 0.435 92 I N 0.784 121.427 120.570 0.122 0.000 2.142 92 I HA -0.341 3.829 4.170 0.001 0.000 0.240 92 I C 2.811 179.092 176.117 0.274 0.000 1.078 92 I CA 1.416 62.841 61.300 0.208 0.000 1.343 92 I CB -0.369 37.732 38.000 0.169 0.000 1.046 92 I HN 0.268 nan 8.210 nan 0.000 0.405 93 Q N 1.054 120.945 119.800 0.151 0.000 2.096 93 Q HA -0.307 4.033 4.340 0.001 0.000 0.208 93 Q C 2.390 178.491 176.000 0.168 0.000 0.993 93 Q CA 2.026 57.907 55.803 0.131 0.000 0.862 93 Q CB -0.127 28.643 28.738 0.054 0.000 0.915 93 Q HN 0.329 nan 8.270 nan 0.000 0.416 94 R N 0.231 120.804 120.500 0.122 0.000 2.070 94 R HA -0.188 4.153 4.340 0.001 0.000 0.233 94 R C 2.156 178.519 176.300 0.106 0.000 1.137 94 R CA 1.866 58.023 56.100 0.094 0.000 0.945 94 R CB -0.426 29.911 30.300 0.062 0.000 0.845 94 R HN 0.413 nan 8.270 nan 0.000 0.430 95 D N -0.435 120.036 120.400 0.118 0.000 2.133 95 D HA -0.209 4.431 4.640 0.001 0.000 0.195 95 D C 1.707 178.012 176.300 0.009 0.000 0.997 95 D CA 1.362 55.391 54.000 0.048 0.000 0.840 95 D CB -0.061 40.757 40.800 0.029 0.000 0.947 95 D HN 0.204 nan 8.370 nan 0.000 0.452 96 F N 1.146 121.113 119.950 0.028 0.000 2.206 96 F HA -0.001 4.526 4.527 0.001 0.000 0.298 96 F C 2.593 178.409 175.800 0.026 0.000 1.090 96 F CA 0.794 58.813 58.000 0.031 0.000 1.323 96 F CB -0.099 38.926 39.000 0.042 0.000 1.028 96 F HN -0.142 nan 8.300 nan 0.000 0.492 97 K N -0.323 120.194 120.400 0.195 0.000 2.152 97 K HA -0.127 4.193 4.320 0.001 0.000 0.206 97 K C 2.296 178.935 176.600 0.066 0.000 1.048 97 K CA 1.240 57.595 56.287 0.114 0.000 0.933 97 K CB -0.718 31.832 32.500 0.084 0.000 0.721 97 K HN 0.380 nan 8.250 nan 0.000 0.447 98 G N 0.898 109.723 108.800 0.041 0.000 2.551 98 G HA2 -0.010 3.951 3.960 0.001 0.000 0.216 98 G HA3 -0.010 3.951 3.960 0.001 0.000 0.216 98 G C 0.586 175.476 174.900 -0.017 0.000 1.137 98 G CA -0.251 44.853 45.100 0.008 0.000 0.798 98 G HN 0.053 nan 8.290 nan 0.000 0.536 99 L N 1.761 122.957 121.223 -0.045 0.000 2.513 99 L HA 0.151 4.491 4.340 0.001 0.000 0.272 99 L C -1.830 175.026 176.870 -0.025 0.000 1.187 99 L CA -1.507 53.280 54.840 -0.088 0.000 0.895 99 L CB 0.757 42.677 42.059 -0.231 0.000 1.147 99 L HN -0.033 nan 8.230 nan 0.000 0.483 100 P HA -0.086 nan 4.420 nan 0.000 0.243 100 P C -2.081 175.226 177.300 0.012 0.000 1.107 100 P CA -0.316 62.779 63.100 -0.007 0.000 0.848 100 P CB -0.284 31.407 31.700 -0.017 0.000 0.771 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.111 63.100 0.018 0.000 0.800 101 P CB 0.000 31.712 31.700 0.021 0.000 0.726