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 3dfv_1_C DATA FIRST_RESID 311 DATA SEQUENCE RRAGTSCANC QTTTTTLWRR NANGDPVCNA CGLYYKLHNI NRPLTMKKEG DATA SEQUENCE IQTRNR 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 311 R HA 0.000 nan 4.340 nan 0.000 0.208 311 R C 0.000 176.467 176.300 0.278 0.000 0.893 311 R CA 0.000 56.291 56.100 0.318 0.000 0.921 311 R CB 0.000 30.400 30.300 0.166 0.000 0.687 312 R N -0.422 120.172 120.500 0.157 0.000 4.106 312 R HA 0.305 4.651 4.340 0.011 0.000 0.252 312 R C -2.063 174.221 176.300 -0.028 0.000 0.977 312 R CA -0.151 55.959 56.100 0.016 0.000 1.118 312 R CB 1.329 31.565 30.300 -0.108 0.000 1.237 312 R HN 0.691 nan 8.270 nan 0.000 0.587 313 A N 1.680 124.478 122.820 -0.036 0.000 2.350 313 A HA 0.545 4.871 4.320 0.011 0.000 0.293 313 A C 1.121 178.663 177.584 -0.070 0.000 1.231 313 A CA 0.861 52.875 52.037 -0.038 0.000 0.883 313 A CB 0.220 19.207 19.000 -0.022 0.000 1.133 313 A HN 1.313 nan 8.150 nan 0.000 0.533 314 G N 2.073 110.827 108.800 -0.075 0.000 2.184 314 G HA2 -0.092 3.874 3.960 0.011 0.000 0.206 314 G HA3 -0.092 3.874 3.960 0.011 0.000 0.206 314 G C 0.237 175.051 174.900 -0.143 0.000 0.995 314 G CA 0.268 45.314 45.100 -0.090 0.000 0.651 314 G HN 1.864 nan 8.290 nan 0.000 0.511 315 T N -1.475 112.953 114.554 -0.211 0.000 2.792 315 T HA 0.754 5.111 4.350 0.011 0.000 0.280 315 T C -0.453 174.067 174.700 -0.300 0.000 0.990 315 T CA 0.101 61.973 62.100 -0.379 0.000 0.960 315 T CB 2.362 70.791 68.868 -0.733 0.000 0.939 315 T HN 0.861 nan 8.240 nan 0.000 0.439 316 S N 1.018 116.605 115.700 -0.189 0.000 2.542 316 S HA 0.465 4.942 4.470 0.011 0.000 0.293 316 S C -0.084 174.640 174.600 0.207 0.000 1.089 316 S CA -0.771 57.473 58.200 0.074 0.000 0.961 316 S CB 1.270 64.499 63.200 0.049 0.000 1.062 316 S HN 1.102 nan 8.310 nan 0.000 0.483 317 C N 4.593 124.167 119.300 0.457 0.000 2.662 317 C HA 0.462 4.929 4.460 0.011 0.000 0.402 317 C C 1.837 176.938 174.990 0.185 0.000 1.397 317 C CA 0.116 59.385 59.018 0.418 0.000 1.575 317 C CB -1.458 26.413 27.740 0.218 0.000 2.406 317 C HN 0.949 nan 8.230 nan 0.000 0.609 318 A N 4.633 127.542 122.820 0.148 0.000 2.272 318 A HA -0.121 4.206 4.320 0.011 0.000 0.213 318 A C 1.915 179.524 177.584 0.042 0.000 1.183 318 A CA 1.965 54.040 52.037 0.063 0.000 0.719 318 A CB -0.483 18.538 19.000 0.035 0.000 0.771 318 A HN 1.006 nan 8.150 nan 0.000 0.484 319 N N -2.003 116.727 118.700 0.050 0.000 2.631 319 N HA -0.084 4.662 4.740 0.011 0.000 0.255 319 N C 1.675 177.186 175.510 0.001 0.000 1.037 319 N CA 0.778 53.836 53.050 0.014 0.000 0.919 319 N CB 0.174 38.659 38.487 -0.003 0.000 1.708 319 N HN 0.541 nan 8.380 nan 0.000 0.530 320 C N 0.702 120.005 119.300 0.006 0.000 2.673 320 C HA 0.405 4.871 4.460 0.011 0.000 0.264 320 C C 1.051 176.049 174.990 0.014 0.000 1.304 320 C CA 0.161 59.173 59.018 -0.011 0.000 1.727 320 C CB -0.218 27.503 27.740 -0.031 0.000 1.932 320 C HN 0.533 nan 8.230 nan 0.000 0.563 321 Q N 0.391 120.220 119.800 0.048 0.000 2.305 321 Q HA -0.179 4.167 4.340 0.011 0.000 0.203 321 Q C 0.478 176.531 176.000 0.088 0.000 0.663 321 Q CA 1.625 57.472 55.803 0.074 0.000 1.389 321 Q CB -2.588 26.175 28.738 0.041 0.000 1.566 321 Q HN 0.794 nan 8.270 nan 0.000 0.755 322 T N -1.402 113.190 114.554 0.064 0.000 2.734 322 T HA 0.281 4.638 4.350 0.011 0.000 0.314 322 T C 0.571 175.358 174.700 0.145 0.000 1.057 322 T CA 1.149 63.279 62.100 0.050 0.000 1.047 322 T CB 0.604 69.457 68.868 -0.025 0.000 0.991 322 T HN 0.242 nan 8.240 nan 0.000 0.540 323 T N 1.497 116.134 114.554 0.139 0.000 3.866 323 T HA 0.394 4.751 4.350 0.011 0.000 0.241 323 T C -0.770 174.052 174.700 0.202 0.000 1.017 323 T CA -0.265 62.004 62.100 0.282 0.000 1.300 323 T CB -0.290 68.703 68.868 0.208 0.000 0.968 323 T HN 0.681 nan 8.240 nan 0.000 0.595 324 T N 0.955 115.544 114.554 0.058 0.000 4.209 324 T HA 0.393 4.749 4.350 0.011 0.000 0.319 324 T C -1.387 173.205 174.700 -0.180 0.000 0.730 324 T CA -0.212 61.882 62.100 -0.010 0.000 0.949 324 T CB 0.815 69.685 68.868 0.003 0.000 1.110 324 T HN 0.220 nan 8.240 nan 0.000 0.470 325 T N 3.632 117.979 114.554 -0.346 0.000 3.186 325 T HA 0.442 4.798 4.350 0.011 0.000 0.320 325 T C 1.621 176.105 174.700 -0.359 0.000 0.955 325 T CA 0.379 62.210 62.100 -0.449 0.000 1.030 325 T CB 0.564 68.960 68.868 -0.787 0.000 1.013 325 T HN 0.767 nan 8.240 nan 0.000 0.454 326 T N 3.954 118.397 114.554 -0.185 0.000 2.418 326 T HA -0.293 4.064 4.350 0.011 0.000 0.207 326 T C 0.656 175.298 174.700 -0.096 0.000 1.485 326 T CA 2.088 64.125 62.100 -0.106 0.000 1.014 326 T CB -0.770 68.050 68.868 -0.079 0.000 0.785 326 T HN 0.664 nan 8.240 nan 0.000 0.470 327 L N -0.221 120.923 121.223 -0.132 0.000 2.381 327 L HA 0.635 4.981 4.340 0.011 0.000 0.274 327 L C -1.592 175.224 176.870 -0.090 0.000 0.988 327 L CA -1.493 53.316 54.840 -0.053 0.000 0.824 327 L CB 1.412 43.468 42.059 -0.006 0.000 1.263 327 L HN 0.364 nan 8.230 nan 0.000 0.410 328 W N 4.961 126.267 121.300 0.010 0.000 2.261 328 W HA 0.681 5.345 4.660 0.008 0.000 0.323 328 W C 0.409 176.934 176.519 0.010 0.000 1.243 328 W CA -0.102 57.248 57.345 0.009 0.000 1.210 328 W CB 0.988 30.450 29.460 0.004 0.000 1.149 328 W HN 0.460 nan 8.180 nan 0.000 0.562 329 R N 1.325 121.983 120.500 0.264 0.000 3.029 329 R HA 0.676 5.023 4.340 0.011 0.000 0.239 329 R C -0.602 175.794 176.300 0.160 0.000 1.351 329 R CA -1.380 54.817 56.100 0.161 0.000 1.052 329 R CB 1.103 31.466 30.300 0.105 0.000 1.354 329 R HN 0.116 nan 8.270 nan 0.000 0.499 330 R N 1.364 121.918 120.500 0.091 0.000 2.621 330 R HA 0.272 4.619 4.340 0.011 0.000 0.292 330 R C -0.774 175.530 176.300 0.007 0.000 0.969 330 R CA -1.177 54.954 56.100 0.052 0.000 0.887 330 R CB 1.060 31.376 30.300 0.028 0.000 1.180 330 R HN 0.728 nan 8.270 nan 0.000 0.450 331 N N 0.369 119.051 118.700 -0.030 0.000 2.399 331 N HA 0.066 4.813 4.740 0.011 0.000 0.250 331 N C 0.293 175.722 175.510 -0.134 0.000 1.272 331 N CA -0.380 52.592 53.050 -0.130 0.000 0.928 331 N CB 0.366 38.760 38.487 -0.155 0.000 1.158 331 N HN 0.560 nan 8.380 nan 0.000 0.463 332 A N 0.085 122.770 122.820 -0.224 0.000 2.190 332 A HA -0.013 4.314 4.320 0.011 0.000 0.226 332 A C 0.167 177.696 177.584 -0.093 0.000 1.402 332 A CA -0.110 51.847 52.037 -0.133 0.000 1.288 332 A CB -1.270 17.647 19.000 -0.138 0.000 0.833 332 A HN 0.676 nan 8.150 nan 0.000 0.564 333 N N -1.120 117.531 118.700 -0.081 0.000 2.110 333 N HA 0.107 4.853 4.740 0.011 0.000 0.230 333 N C 0.865 176.350 175.510 -0.040 0.000 1.353 333 N CA 0.540 53.557 53.050 -0.055 0.000 0.807 333 N CB 0.800 39.251 38.487 -0.060 0.000 1.244 333 N HN 0.619 nan 8.380 nan 0.000 0.504 334 G N 1.525 110.303 108.800 -0.036 0.000 2.168 334 G HA2 -0.234 3.733 3.960 0.011 0.000 0.257 334 G HA3 -0.234 3.733 3.960 0.011 0.000 0.257 334 G C -0.704 174.179 174.900 -0.028 0.000 0.997 334 G CA 0.398 45.483 45.100 -0.026 0.000 0.708 334 G HN 0.267 nan 8.290 nan 0.000 0.520 335 D N 0.934 121.316 120.400 -0.030 0.000 2.329 335 D HA 0.489 5.135 4.640 0.011 0.000 0.232 335 D C -2.112 174.188 176.300 0.000 0.000 1.088 335 D CA -1.605 52.379 54.000 -0.027 0.000 0.835 335 D CB 1.263 42.045 40.800 -0.029 0.000 1.078 335 D HN 0.025 nan 8.370 nan 0.000 0.495 336 P HA -0.093 nan 4.420 nan 0.000 0.263 336 P C -0.741 176.698 177.300 0.231 0.000 1.162 336 P CA 0.316 63.443 63.100 0.045 0.000 0.758 336 P CB 0.487 32.059 31.700 -0.213 0.000 0.773 337 V N 0.747 120.937 119.914 0.460 0.000 2.969 337 V HA 0.380 4.506 4.120 0.011 0.000 0.304 337 V C -0.109 176.156 176.094 0.283 0.000 1.192 337 V CA -1.320 61.209 62.300 0.381 0.000 0.962 337 V CB 1.060 32.978 31.823 0.159 0.000 1.045 337 V HN 0.794 nan 8.190 nan 0.000 0.428 338 C N 1.911 121.138 119.300 -0.122 0.000 2.637 338 C HA 0.401 4.868 4.460 0.011 0.000 0.418 338 C C 2.001 176.841 174.990 -0.251 0.000 1.319 338 C CA 0.610 59.273 59.018 -0.592 0.000 1.949 338 C CB -0.753 26.624 27.740 -0.605 0.000 2.639 338 C HN 1.215 nan 8.230 nan 0.000 0.594 339 N N 2.840 121.381 118.700 -0.264 0.000 2.217 339 N HA -0.329 4.417 4.740 0.011 0.000 0.195 339 N C 1.843 177.326 175.510 -0.046 0.000 0.950 339 N CA 3.282 56.263 53.050 -0.115 0.000 0.910 339 N CB -0.294 38.115 38.487 -0.131 0.000 1.073 339 N HN 0.961 nan 8.380 nan 0.000 0.663 340 A N 0.031 122.815 122.820 -0.060 0.000 1.852 340 A HA -0.270 4.057 4.320 0.011 0.000 0.217 340 A C 2.797 180.423 177.584 0.070 0.000 1.215 340 A CA 1.890 53.933 52.037 0.009 0.000 0.641 340 A CB -1.534 17.462 19.000 -0.007 0.000 0.838 340 A HN 0.680 nan 8.150 nan 0.000 0.450 341 C N -1.292 118.029 119.300 0.035 0.000 2.328 341 C HA -0.149 4.318 4.460 0.011 0.000 0.276 341 C C 3.064 178.135 174.990 0.135 0.000 1.173 341 C CA 1.362 60.419 59.018 0.065 0.000 1.774 341 C CB -1.834 25.920 27.740 0.023 0.000 2.009 341 C HN 0.786 nan 8.230 nan 0.000 0.436 342 G N -0.401 108.458 108.800 0.098 0.000 2.597 342 G HA2 -0.298 3.668 3.960 0.011 0.000 0.222 342 G HA3 -0.298 3.668 3.960 0.011 0.000 0.222 342 G C 1.528 176.530 174.900 0.169 0.000 1.135 342 G CA 1.359 46.531 45.100 0.120 0.000 0.759 342 G HN 0.595 nan 8.290 nan 0.000 0.595 343 L N -1.576 119.736 121.223 0.149 0.000 2.007 343 L HA 0.004 4.351 4.340 0.011 0.000 0.205 343 L C 2.546 179.547 176.870 0.219 0.000 1.073 343 L CA 1.162 56.092 54.840 0.149 0.000 0.744 343 L CB -0.475 41.641 42.059 0.095 0.000 0.898 343 L HN 0.259 nan 8.230 nan 0.000 0.435 344 Y N -0.417 119.939 120.300 0.093 0.000 2.193 344 Y HA -0.379 4.176 4.550 0.009 0.000 0.285 344 Y C 2.500 178.485 175.900 0.141 0.000 1.166 344 Y CA 1.779 59.933 58.100 0.091 0.000 1.181 344 Y CB -0.618 37.837 38.460 -0.009 0.000 0.976 344 Y HN 0.222 nan 8.280 nan 0.000 0.520 345 Y N 0.788 121.289 120.300 0.335 0.000 2.263 345 Y HA -0.096 4.459 4.550 0.008 0.000 0.292 345 Y C 2.189 178.204 175.900 0.191 0.000 1.130 345 Y CA 1.784 60.031 58.100 0.246 0.000 1.179 345 Y CB -0.313 38.222 38.460 0.125 0.000 0.998 345 Y HN -0.021 nan 8.280 nan 0.000 0.532 346 K N -0.439 120.160 120.400 0.331 0.000 2.280 346 K HA -0.146 4.180 4.320 0.011 0.000 0.202 346 K C 1.696 178.329 176.600 0.055 0.000 1.047 346 K CA 1.329 57.739 56.287 0.205 0.000 0.942 346 K CB -0.196 32.407 32.500 0.170 0.000 0.739 346 K HN 0.325 nan 8.250 nan 0.000 0.457 347 L N -0.658 120.597 121.223 0.052 0.000 2.357 347 L HA 0.059 4.406 4.340 0.011 0.000 0.211 347 L C 1.133 177.880 176.870 -0.205 0.000 1.075 347 L CA 1.660 56.459 54.840 -0.069 0.000 0.830 347 L CB 0.066 42.078 42.059 -0.078 0.000 0.996 347 L HN 0.052 nan 8.230 nan 0.000 0.467 348 H N -0.717 118.274 119.070 -0.132 0.000 2.652 348 H HA 0.314 4.875 4.556 0.009 0.000 0.274 348 H C 0.448 175.629 175.328 -0.245 0.000 1.021 348 H CA 0.185 56.165 56.048 -0.113 0.000 1.187 348 H CB -0.096 29.708 29.762 0.070 0.000 1.505 348 H HN 0.281 nan 8.280 nan 0.000 0.530 349 N N 0.095 118.532 118.700 -0.437 0.000 2.661 349 N HA -0.195 4.551 4.740 0.011 0.000 0.249 349 N C -0.700 174.374 175.510 -0.727 0.000 1.142 349 N CA 1.063 53.602 53.050 -0.851 0.000 0.727 349 N CB -1.104 37.194 38.487 -0.314 0.000 1.099 349 N HN 0.575 nan 8.380 nan 0.000 0.558 350 I N -5.307 114.968 120.570 -0.492 0.000 2.865 350 I HA 0.389 4.566 4.170 0.011 0.000 0.302 350 I C 0.111 176.272 176.117 0.074 0.000 1.140 350 I CA -1.019 60.237 61.300 -0.074 0.000 1.021 350 I CB 1.786 39.806 38.000 0.032 0.000 1.233 350 I HN -0.095 nan 8.210 nan 0.000 0.427 351 N N 2.573 121.384 118.700 0.185 0.000 2.174 351 N HA -0.046 4.701 4.740 0.011 0.000 0.215 351 N C -0.357 175.032 175.510 -0.201 0.000 1.322 351 N CA 0.111 53.227 53.050 0.110 0.000 0.880 351 N CB 0.461 38.971 38.487 0.038 0.000 1.090 351 N HN 0.550 nan 8.380 nan 0.000 0.436 352 R N 1.692 121.995 120.500 -0.328 0.000 2.205 352 R HA 0.226 4.573 4.340 0.011 0.000 0.342 352 R C -2.407 173.585 176.300 -0.514 0.000 1.058 352 R CA -1.443 54.182 56.100 -0.791 0.000 0.904 352 R CB 0.430 30.422 30.300 -0.513 0.000 1.089 352 R HN 0.296 nan 8.270 nan 0.000 0.471 353 P HA -0.142 nan 4.420 nan 0.000 0.247 353 P C 0.956 178.152 177.300 -0.174 0.000 1.141 353 P CA 0.176 63.137 63.100 -0.230 0.000 0.858 353 P CB 0.274 31.882 31.700 -0.154 0.000 0.804 354 L N 3.577 124.727 121.223 -0.121 0.000 2.349 354 L HA -0.128 4.219 4.340 0.011 0.000 0.220 354 L C 1.614 178.452 176.870 -0.054 0.000 1.130 354 L CA 2.446 57.237 54.840 -0.082 0.000 0.791 354 L CB -2.579 39.448 42.059 -0.054 0.000 0.918 354 L HN 0.280 nan 8.230 nan 0.000 0.444 355 T N 0.927 115.452 114.554 -0.048 0.000 2.929 355 T HA -0.171 4.185 4.350 0.011 0.000 0.271 355 T C 1.628 176.317 174.700 -0.019 0.000 1.085 355 T CA 1.566 63.650 62.100 -0.027 0.000 1.125 355 T CB -0.420 68.436 68.868 -0.020 0.000 0.874 355 T HN 0.692 nan 8.240 nan 0.000 0.494 356 M N 0.084 119.672 119.600 -0.021 0.000 2.571 356 M HA 0.415 4.902 4.480 0.011 0.000 0.235 356 M C 0.396 176.692 176.300 -0.007 0.000 1.216 356 M CA -0.275 55.024 55.300 -0.002 0.000 0.979 356 M CB -0.262 32.353 32.600 0.025 0.000 1.616 356 M HN -0.090 nan 8.290 nan 0.000 0.469 357 K N 2.890 123.278 120.400 -0.019 0.000 2.351 357 K HA 0.109 4.436 4.320 0.011 0.000 0.287 357 K C -0.491 176.100 176.600 -0.014 0.000 1.068 357 K CA -0.055 56.219 56.287 -0.021 0.000 0.998 357 K CB 0.606 33.092 32.500 -0.023 0.000 0.968 357 K HN 0.151 nan 8.250 nan 0.000 0.464 358 K N 2.995 123.386 120.400 -0.014 0.000 2.126 358 K HA -0.001 4.326 4.320 0.011 0.000 0.257 358 K C 0.727 177.318 176.600 -0.015 0.000 1.007 358 K CA -0.196 56.084 56.287 -0.012 0.000 0.928 358 K CB 1.387 33.880 32.500 -0.012 0.000 1.013 358 K HN 0.649 nan 8.250 nan 0.000 0.473 359 E N 1.290 121.483 120.200 -0.011 0.000 2.004 359 E HA -0.007 4.349 4.350 0.011 0.000 0.193 359 E C 0.856 177.448 176.600 -0.013 0.000 0.985 359 E CA 1.319 57.713 56.400 -0.010 0.000 0.832 359 E CB -0.647 29.049 29.700 -0.006 0.000 0.787 359 E HN 0.689 nan 8.360 nan 0.000 0.466 360 G N -0.350 108.443 108.800 -0.012 0.000 2.525 360 G HA2 0.522 4.489 3.960 0.011 0.000 0.287 360 G HA3 0.522 4.489 3.960 0.011 0.000 0.287 360 G C -0.460 174.428 174.900 -0.020 0.000 1.350 360 G CA -0.518 44.574 45.100 -0.014 0.000 1.039 360 G HN 0.292 nan 8.290 nan 0.000 0.513 361 I N 0.109 120.665 120.570 -0.022 0.000 2.474 361 I HA 0.258 4.435 4.170 0.011 0.000 0.294 361 I C -0.566 175.539 176.117 -0.020 0.000 1.005 361 I CA -0.873 60.411 61.300 -0.027 0.000 1.113 361 I CB 2.198 40.175 38.000 -0.038 0.000 1.289 361 I HN 0.224 nan 8.210 nan 0.000 0.436 362 Q N 3.306 123.094 119.800 -0.019 0.000 2.260 362 Q HA 0.394 4.740 4.340 0.011 0.000 0.242 362 Q C 0.178 176.169 176.000 -0.014 0.000 0.932 362 Q CA -0.373 55.422 55.803 -0.014 0.000 0.891 362 Q CB 1.556 30.287 28.738 -0.012 0.000 1.222 362 Q HN 0.816 nan 8.270 nan 0.000 0.453 363 T N -1.474 113.074 114.554 -0.011 0.000 2.880 363 T HA 0.801 5.158 4.350 0.011 0.000 0.279 363 T C 0.017 174.712 174.700 -0.009 0.000 0.990 363 T CA -0.679 61.415 62.100 -0.010 0.000 0.938 363 T CB 1.998 70.862 68.868 -0.007 0.000 1.206 363 T HN 0.563 nan 8.240 nan 0.000 0.573 364 R N -0.728 119.768 120.500 -0.007 0.000 2.844 364 R HA 0.590 4.937 4.340 0.011 0.000 0.264 364 R C -1.738 174.560 176.300 -0.005 0.000 1.077 364 R CA -0.746 55.350 56.100 -0.006 0.000 0.953 364 R CB 1.525 31.820 30.300 -0.007 0.000 1.272 364 R HN 0.789 nan 8.270 nan 0.000 0.447 365 N N -0.723 117.974 118.700 -0.004 0.000 2.416 365 N HA 0.481 5.228 4.740 0.011 0.000 0.276 365 N C -1.515 173.993 175.510 -0.003 0.000 1.261 365 N CA -0.730 52.318 53.050 -0.003 0.000 0.790 365 N CB 1.685 40.170 38.487 -0.003 0.000 1.554 365 N HN 0.287 nan 8.380 nan 0.000 0.481 366 R N 0.000 120.499 120.500 -0.002 0.000 0.000 366 R HA 0.000 4.347 4.340 0.011 0.000 0.000 366 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 366 R CB 0.000 30.299 30.300 -0.001 0.000 0.000 366 R HN 0.000 nan 8.270 nan 0.000 0.000