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 2hdd_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTAFSSEQLA RLKREFNENR YLTERRRQQL SSELGLNEAQ IKIWFKNKRA DATA SEQUENCE KIKKS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.236 176.300 -0.106 0.000 0.893 5 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 5 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 6 T N 0.831 115.278 114.554 -0.179 0.000 2.855 6 T HA 0.395 4.745 4.350 -0.000 0.000 0.322 6 T C 0.546 175.025 174.700 -0.368 0.000 1.088 6 T CA -0.062 61.860 62.100 -0.297 0.000 1.104 6 T CB 1.314 69.907 68.868 -0.458 0.000 0.996 6 T HN 0.577 nan 8.240 nan 0.000 0.549 7 A N 1.977 124.608 122.820 -0.315 0.000 2.323 7 A HA 0.621 4.941 4.320 -0.000 0.000 0.305 7 A C -0.313 177.148 177.584 -0.205 0.000 1.275 7 A CA -0.948 50.970 52.037 -0.198 0.000 0.804 7 A CB 0.018 18.971 19.000 -0.077 0.000 1.152 7 A HN 0.674 nan 8.150 nan 0.000 0.487 8 F N 2.078 122.039 119.950 0.019 0.000 2.563 8 F HA 0.272 4.799 4.527 -0.000 0.000 0.363 8 F C 1.588 177.377 175.800 -0.019 0.000 1.123 8 F CA 0.759 58.752 58.000 -0.013 0.000 1.307 8 F CB 0.793 39.770 39.000 -0.040 0.000 1.115 8 F HN 0.613 nan 8.300 nan 0.000 0.592 9 S N 0.533 116.318 115.700 0.141 0.000 2.592 9 S HA 0.145 4.615 4.470 -0.000 0.000 0.271 9 S C 1.144 175.779 174.600 0.058 0.000 1.326 9 S CA -0.271 57.970 58.200 0.069 0.000 1.024 9 S CB 1.266 64.490 63.200 0.039 0.000 0.921 9 S HN 0.758 nan 8.310 nan 0.000 0.527 10 S N 0.381 116.102 115.700 0.036 0.000 2.469 10 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 10 S C 1.450 176.047 174.600 -0.005 0.000 0.998 10 S CA 0.981 59.192 58.200 0.018 0.000 0.957 10 S CB -0.571 62.639 63.200 0.016 0.000 0.764 10 S HN 0.840 nan 8.310 nan 0.000 0.514 11 E N 1.312 121.510 120.200 -0.003 0.000 2.107 11 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 11 E C 2.120 178.697 176.600 -0.038 0.000 0.982 11 E CA 0.967 57.358 56.400 -0.015 0.000 0.809 11 E CB -0.177 29.519 29.700 -0.006 0.000 0.756 11 E HN 0.759 nan 8.360 nan 0.000 0.459 12 Q N 0.198 119.979 119.800 -0.032 0.000 2.049 12 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 12 Q C 2.532 178.409 176.000 -0.205 0.000 0.971 12 Q CA 1.044 56.800 55.803 -0.078 0.000 0.833 12 Q CB -0.019 28.728 28.738 0.014 0.000 0.896 12 Q HN 0.271 nan 8.270 nan 0.000 0.434 13 L N 0.299 121.424 121.223 -0.164 0.000 2.079 13 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 13 L C 2.447 179.197 176.870 -0.200 0.000 1.081 13 L CA 1.045 55.742 54.840 -0.237 0.000 0.752 13 L CB -0.551 41.473 42.059 -0.059 0.000 0.896 13 L HN 0.232 nan 8.230 nan 0.000 0.433 14 A N -0.070 122.683 122.820 -0.112 0.000 1.968 14 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 14 A C 2.353 179.881 177.584 -0.093 0.000 1.169 14 A CA 1.558 53.551 52.037 -0.074 0.000 0.638 14 A CB -0.369 18.608 19.000 -0.039 0.000 0.812 14 A HN 0.292 nan 8.150 nan 0.000 0.446 15 R N 0.017 120.443 120.500 -0.123 0.000 2.093 15 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 15 R C 1.793 178.002 176.300 -0.152 0.000 1.101 15 R CA 1.293 57.331 56.100 -0.103 0.000 0.979 15 R CB -0.818 29.431 30.300 -0.084 0.000 0.877 15 R HN 0.471 nan 8.270 nan 0.000 0.441 16 L N 0.336 121.347 121.223 -0.353 0.000 2.046 16 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 16 L C 2.334 178.957 176.870 -0.411 0.000 1.077 16 L CA 1.702 56.178 54.840 -0.607 0.000 0.747 16 L CB -0.359 40.768 42.059 -1.553 0.000 0.896 16 L HN 0.181 nan 8.230 nan 0.000 0.432 17 K N -0.427 119.820 120.400 -0.255 0.000 2.057 17 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 17 K C 2.276 178.941 176.600 0.109 0.000 1.049 17 K CA 1.158 57.486 56.287 0.069 0.000 0.931 17 K CB -0.140 32.397 32.500 0.062 0.000 0.714 17 K HN 0.156 nan 8.250 nan 0.000 0.440 18 R N 0.964 121.486 120.500 0.037 0.000 2.092 18 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 18 R C 1.858 178.210 176.300 0.088 0.000 1.119 18 R CA 1.237 57.368 56.100 0.052 0.000 0.970 18 R CB 0.177 30.488 30.300 0.019 0.000 0.864 18 R HN 0.124 nan 8.270 nan 0.000 0.440 19 E N -0.151 120.116 120.200 0.112 0.000 2.072 19 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 19 E C 1.662 178.430 176.600 0.280 0.000 0.982 19 E CA 0.854 57.376 56.400 0.202 0.000 0.803 19 E CB -0.340 29.537 29.700 0.296 0.000 0.755 19 E HN 0.287 nan 8.360 nan 0.000 0.453 20 F N 2.598 122.598 119.950 0.083 0.000 2.161 20 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 20 F C 1.771 177.589 175.800 0.031 0.000 1.089 20 F CA 1.418 59.410 58.000 -0.013 0.000 1.282 20 F CB -0.122 38.781 39.000 -0.162 0.000 1.010 20 F HN -0.016 nan 8.300 nan 0.000 0.485 21 N N 0.254 119.026 118.700 0.119 0.000 2.188 21 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 21 N C 1.746 177.243 175.510 -0.021 0.000 1.018 21 N CA 1.322 54.393 53.050 0.035 0.000 0.858 21 N CB -0.291 38.243 38.487 0.079 0.000 0.989 21 N HN 0.275 nan 8.380 nan 0.000 0.426 22 E N -0.033 120.176 120.200 0.014 0.000 2.072 22 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 22 E C 0.017 176.614 176.600 -0.005 0.000 0.982 22 E CA 0.800 57.208 56.400 0.013 0.000 0.803 22 E CB -0.123 29.600 29.700 0.040 0.000 0.755 22 E HN 0.190 nan 8.360 nan 0.000 0.453 23 N N -0.289 118.411 118.700 -0.000 0.000 2.572 23 N HA 0.041 4.781 4.740 -0.000 0.000 0.287 23 N C 0.172 175.658 175.510 -0.040 0.000 1.136 23 N CA -0.189 52.860 53.050 -0.001 0.000 0.900 23 N CB 0.952 39.472 38.487 0.056 0.000 1.484 23 N HN -0.077 nan 8.380 nan 0.000 0.526 24 R N 1.520 121.845 120.500 -0.292 0.000 2.307 24 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 24 R C -0.528 175.625 176.300 -0.244 0.000 1.000 24 R CA 0.712 56.411 56.100 -0.669 0.000 1.023 24 R CB -0.127 29.517 30.300 -1.094 0.000 0.908 24 R HN 0.326 nan 8.270 nan 0.000 0.473 25 Y N 0.974 121.328 120.300 0.091 0.000 2.350 25 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 25 Y C -0.156 175.733 175.900 -0.019 0.000 0.961 25 Y CA -1.142 57.009 58.100 0.086 0.000 1.100 25 Y CB 1.823 40.302 38.460 0.031 0.000 1.179 25 Y HN -0.149 nan 8.280 nan 0.000 0.454 26 L N 3.393 124.618 121.223 0.003 0.000 2.395 26 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 26 L C 0.541 177.378 176.870 -0.055 0.000 1.133 26 L CA -0.485 54.251 54.840 -0.174 0.000 0.812 26 L CB 0.998 42.821 42.059 -0.393 0.000 1.125 26 L HN 0.694 nan 8.230 nan 0.000 0.452 27 T N -2.746 111.770 114.554 -0.063 0.000 2.944 27 T HA 0.175 4.525 4.350 -0.000 0.000 0.284 27 T C 0.758 175.429 174.700 -0.049 0.000 1.010 27 T CA -0.790 61.289 62.100 -0.035 0.000 1.025 27 T CB 1.765 70.619 68.868 -0.025 0.000 1.079 27 T HN 0.706 nan 8.240 nan 0.000 0.516 28 E N 0.307 120.488 120.200 -0.031 0.000 2.077 28 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 28 E C 2.210 178.791 176.600 -0.031 0.000 0.989 28 E CA 0.892 57.275 56.400 -0.029 0.000 0.800 28 E CB -0.018 29.672 29.700 -0.017 0.000 0.746 28 E HN 0.668 nan 8.360 nan 0.000 0.452 29 R N 0.269 120.753 120.500 -0.027 0.000 2.073 29 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 29 R C 2.503 178.784 176.300 -0.031 0.000 1.134 29 R CA 1.709 57.796 56.100 -0.023 0.000 0.952 29 R CB -0.137 30.154 30.300 -0.017 0.000 0.850 29 R HN -0.037 nan 8.270 nan 0.000 0.433 30 R N 0.672 121.146 120.500 -0.043 0.000 2.092 30 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 30 R C 2.322 178.575 176.300 -0.079 0.000 1.119 30 R CA 1.722 57.790 56.100 -0.055 0.000 0.970 30 R CB -0.358 29.904 30.300 -0.064 0.000 0.864 30 R HN 0.173 nan 8.270 nan 0.000 0.440 31 R N 0.023 120.462 120.500 -0.102 0.000 2.105 31 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 31 R C 2.072 178.342 176.300 -0.050 0.000 1.135 31 R CA 1.990 58.027 56.100 -0.105 0.000 0.967 31 R CB -0.101 30.142 30.300 -0.095 0.000 0.861 31 R HN 0.399 nan 8.270 nan 0.000 0.442 32 Q N -0.186 119.594 119.800 -0.034 0.000 2.079 32 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 32 Q C 2.220 178.212 176.000 -0.013 0.000 0.974 32 Q CA 1.722 57.515 55.803 -0.017 0.000 0.840 32 Q CB 0.040 28.770 28.738 -0.013 0.000 0.898 32 Q HN 0.531 nan 8.270 nan 0.000 0.430 33 Q N 0.235 120.025 119.800 -0.017 0.000 2.119 33 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 33 Q C 2.165 178.159 176.000 -0.010 0.000 0.972 33 Q CA 0.873 56.669 55.803 -0.011 0.000 0.847 33 Q CB -0.032 28.699 28.738 -0.011 0.000 0.903 33 Q HN 0.376 nan 8.270 nan 0.000 0.433 34 L N 0.285 121.499 121.223 -0.015 0.000 2.093 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 34 L C 2.700 179.568 176.870 -0.003 0.000 1.085 34 L CA 1.002 55.835 54.840 -0.012 0.000 0.755 34 L CB -0.422 41.628 42.059 -0.015 0.000 0.904 34 L HN 0.248 nan 8.230 nan 0.000 0.435 35 S N -0.959 114.742 115.700 0.001 0.000 2.353 35 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 35 S C 2.288 176.896 174.600 0.014 0.000 1.035 35 S CA 2.021 60.230 58.200 0.016 0.000 1.025 35 S CB -0.222 62.988 63.200 0.017 0.000 0.902 35 S HN 0.427 nan 8.310 nan 0.000 0.440 36 S N 0.842 116.546 115.700 0.007 0.000 2.354 36 S HA -0.155 4.315 4.470 -0.000 0.000 0.219 36 S C 1.818 176.421 174.600 0.004 0.000 1.035 36 S CA 1.866 60.069 58.200 0.005 0.000 1.037 36 S CB -0.787 62.414 63.200 0.002 0.000 0.956 36 S HN 0.742 nan 8.310 nan 0.000 0.428 37 E N 0.507 120.708 120.200 0.001 0.000 2.118 37 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 37 E C 1.913 178.513 176.600 -0.000 0.000 0.992 37 E CA 1.240 57.640 56.400 -0.001 0.000 0.804 37 E CB -0.204 29.493 29.700 -0.004 0.000 0.741 37 E HN 0.498 nan 8.360 nan 0.000 0.458 38 L N -0.685 120.539 121.223 0.002 0.000 2.529 38 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 38 L C 1.072 177.955 176.870 0.021 0.000 1.113 38 L CA 0.188 55.032 54.840 0.006 0.000 0.861 38 L CB -0.013 42.045 42.059 -0.002 0.000 1.012 38 L HN 0.234 nan 8.230 nan 0.000 0.461 39 G N 1.599 110.411 108.800 0.020 0.000 2.298 39 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 39 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 39 G C -0.358 174.564 174.900 0.036 0.000 1.075 39 G CA 0.081 45.194 45.100 0.022 0.000 0.960 39 G HN 0.230 nan 8.290 nan 0.000 0.502 40 L N -0.862 120.391 121.223 0.049 0.000 2.327 40 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 40 L C 0.041 176.950 176.870 0.066 0.000 1.024 40 L CA -1.506 53.380 54.840 0.075 0.000 0.825 40 L CB 1.476 43.620 42.059 0.141 0.000 1.386 40 L HN 0.039 nan 8.230 nan 0.000 0.417 41 N N 0.638 119.383 118.700 0.074 0.000 2.525 41 N HA 0.082 4.822 4.740 -0.000 0.000 0.271 41 N C 0.497 176.052 175.510 0.076 0.000 1.194 41 N CA -0.144 52.943 53.050 0.062 0.000 0.964 41 N CB 1.324 39.844 38.487 0.056 0.000 1.126 41 N HN 0.616 nan 8.380 nan 0.000 0.452 42 E N 1.006 121.238 120.200 0.054 0.000 2.209 42 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 42 E C 1.397 178.040 176.600 0.072 0.000 0.993 42 E CA 1.136 57.565 56.400 0.049 0.000 0.819 42 E CB 0.037 29.754 29.700 0.027 0.000 0.745 42 E HN 0.665 nan 8.360 nan 0.000 0.477 43 A N 1.075 123.942 122.820 0.080 0.000 1.969 43 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 43 A C 1.998 179.670 177.584 0.147 0.000 1.169 43 A CA 1.160 53.254 52.037 0.095 0.000 0.635 43 A CB -0.250 18.796 19.000 0.077 0.000 0.810 43 A HN 0.181 nan 8.150 nan 0.000 0.445 44 Q N -0.595 119.312 119.800 0.179 0.000 2.123 44 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 44 Q C 1.906 178.099 176.000 0.322 0.000 0.966 44 Q CA 1.052 57.031 55.803 0.293 0.000 0.845 44 Q CB -0.223 28.723 28.738 0.346 0.000 0.907 44 Q HN 0.582 nan 8.270 nan 0.000 0.439 45 I N 1.341 122.047 120.570 0.226 0.000 2.179 45 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 45 I C 2.310 178.618 176.117 0.318 0.000 1.088 45 I CA 1.377 62.812 61.300 0.225 0.000 1.357 45 I CB -1.213 36.842 38.000 0.092 0.000 1.051 45 I HN 0.201 nan 8.210 nan 0.000 0.409 46 K N 1.461 121.976 120.400 0.192 0.000 2.032 46 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 46 K C 2.127 178.872 176.600 0.242 0.000 1.048 46 K CA 1.648 58.038 56.287 0.172 0.000 0.927 46 K CB -0.323 32.242 32.500 0.109 0.000 0.712 46 K HN 0.291 nan 8.250 nan 0.000 0.441 47 I N -0.800 119.909 120.570 0.233 0.000 2.439 47 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 47 I C 2.245 178.497 176.117 0.226 0.000 1.139 47 I CA 0.780 62.203 61.300 0.205 0.000 1.438 47 I CB -0.237 37.875 38.000 0.188 0.000 1.085 47 I HN 0.326 nan 8.210 nan 0.000 0.427 48 W N 0.998 122.362 121.300 0.106 0.000 2.409 48 W HA -0.177 4.483 4.660 0.000 0.000 0.299 48 W C 2.086 178.574 176.519 -0.051 0.000 1.203 48 W CA 1.201 58.525 57.345 -0.035 0.000 1.298 48 W CB -0.233 29.094 29.460 -0.221 0.000 1.127 48 W HN -0.043 nan 8.180 nan 0.000 0.528 49 F N 1.160 121.263 119.950 0.255 0.000 2.171 49 F HA -0.142 4.385 4.527 0.000 0.000 0.300 49 F C 2.579 178.358 175.800 -0.034 0.000 1.090 49 F CA 2.176 60.274 58.000 0.163 0.000 1.293 49 F CB -0.971 38.199 39.000 0.283 0.000 1.013 49 F HN -0.172 nan 8.300 nan 0.000 0.486 50 K N 0.208 120.707 120.400 0.165 0.000 2.026 50 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 50 K C 1.866 178.422 176.600 -0.074 0.000 1.048 50 K CA 1.712 58.040 56.287 0.068 0.000 0.929 50 K CB -0.165 32.392 32.500 0.096 0.000 0.713 50 K HN 0.146 nan 8.250 nan 0.000 0.439 51 N N 1.056 119.652 118.700 -0.173 0.000 2.270 51 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 51 N C 1.633 176.871 175.510 -0.453 0.000 1.016 51 N CA 0.988 53.876 53.050 -0.270 0.000 0.870 51 N CB -0.120 38.204 38.487 -0.271 0.000 0.979 51 N HN 0.156 nan 8.380 nan 0.000 0.431 52 K N 1.793 121.734 120.400 -0.765 0.000 2.026 52 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 52 K C 1.940 178.199 176.600 -0.568 0.000 1.048 52 K CA 1.122 56.788 56.287 -1.035 0.000 0.929 52 K CB -0.088 31.213 32.500 -1.998 0.000 0.713 52 K HN 0.040 nan 8.250 nan 0.000 0.439 53 R N -0.286 120.054 120.500 -0.267 0.000 2.103 53 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 53 R C 2.290 178.547 176.300 -0.073 0.000 1.142 53 R CA 1.474 57.558 56.100 -0.026 0.000 0.960 53 R CB -0.538 29.755 30.300 -0.011 0.000 0.858 53 R HN 0.311 nan 8.270 nan 0.000 0.439 54 A N 1.200 123.954 122.820 -0.109 0.000 1.930 54 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 54 A C 2.067 179.587 177.584 -0.107 0.000 1.175 54 A CA 1.056 53.042 52.037 -0.084 0.000 0.627 54 A CB -0.278 18.676 19.000 -0.077 0.000 0.815 54 A HN 0.067 nan 8.150 nan 0.000 0.443 55 K N 0.022 120.318 120.400 -0.174 0.000 2.025 55 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 55 K C 1.812 178.337 176.600 -0.125 0.000 1.049 55 K CA 1.353 57.539 56.287 -0.169 0.000 0.933 55 K CB -0.366 31.981 32.500 -0.255 0.000 0.714 55 K HN 0.391 nan 8.250 nan 0.000 0.438 56 I N 1.876 122.367 120.570 -0.131 0.000 2.335 56 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 56 I C 2.219 178.316 176.117 -0.034 0.000 1.129 56 I CA 1.181 62.442 61.300 -0.065 0.000 1.402 56 I CB -0.895 37.100 38.000 -0.009 0.000 1.069 56 I HN 0.180 nan 8.210 nan 0.000 0.424 57 K N 1.386 121.767 120.400 -0.033 0.000 2.147 57 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 57 K C 1.043 177.631 176.600 -0.020 0.000 1.049 57 K CA 0.918 57.196 56.287 -0.016 0.000 0.936 57 K CB 0.002 32.495 32.500 -0.011 0.000 0.722 57 K HN 0.434 nan 8.250 nan 0.000 0.446 58 K N 0.678 121.058 120.400 -0.033 0.000 3.127 58 K HA 0.226 4.546 4.320 -0.000 0.000 0.236 58 K C -0.172 176.409 176.600 -0.032 0.000 1.271 58 K CA -0.079 56.190 56.287 -0.030 0.000 1.224 58 K CB 0.939 33.419 32.500 -0.033 0.000 1.482 58 K HN -0.216 nan 8.250 nan 0.000 0.435 59 S N 0.000 115.684 115.700 -0.026 0.000 2.498 59 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 59 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 59 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517