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 2dzo_1_B DATA FIRST_RESID 360 DATA SEQUENCE MSLAPEADLD SLIIRNDSLS GAVIAAIMQE AGLRAVRKNR YVILQSDLEE DATA SEQUENCE AYATQVK 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 360 M HA 0.000 nan 4.480 nan 0.000 0.227 360 M C 0.000 176.321 176.300 0.034 0.000 1.140 360 M CA 0.000 55.322 55.300 0.037 0.000 0.988 360 M CB 0.000 32.636 32.600 0.059 0.000 1.302 361 S N 0.907 116.637 115.700 0.050 0.000 2.638 361 S HA 0.868 5.338 4.470 -0.000 0.000 0.302 361 S C -0.788 173.841 174.600 0.050 0.000 1.096 361 S CA -0.745 57.480 58.200 0.042 0.000 0.953 361 S CB 2.398 65.620 63.200 0.037 0.000 1.107 361 S HN 0.418 nan 8.310 nan 0.000 0.503 362 L N 1.916 123.160 121.223 0.034 0.000 2.312 362 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 362 L C 0.771 177.660 176.870 0.032 0.000 1.070 362 L CA -0.295 54.562 54.840 0.028 0.000 0.805 362 L CB 0.878 42.946 42.059 0.014 0.000 1.174 362 L HN 1.025 nan 8.230 nan 0.000 0.434 363 A N 6.360 129.198 122.820 0.029 0.000 2.540 363 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 363 A C -1.223 176.373 177.584 0.019 0.000 1.061 363 A CA -0.591 51.463 52.037 0.028 0.000 0.758 363 A CB -0.525 18.484 19.000 0.015 0.000 0.991 363 A HN 0.755 nan 8.150 nan 0.000 0.502 364 P HA -0.258 nan 4.420 nan 0.000 0.218 364 P C 0.900 178.204 177.300 0.007 0.000 1.152 364 P CA 1.881 64.989 63.100 0.014 0.000 0.857 364 P CB 0.099 31.808 31.700 0.015 0.000 0.787 365 E N -0.001 120.202 120.200 0.006 0.000 2.489 365 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 365 E C 0.687 177.285 176.600 -0.003 0.000 1.057 365 E CA -0.164 56.236 56.400 0.000 0.000 0.866 365 E CB -0.571 29.129 29.700 -0.000 0.000 0.916 365 E HN 0.072 nan 8.360 nan 0.000 0.500 366 A N 1.648 124.467 122.820 -0.002 0.000 2.536 366 A HA 0.036 4.356 4.320 -0.000 0.000 0.234 366 A C -0.025 177.552 177.584 -0.012 0.000 1.076 366 A CA 0.720 52.753 52.037 -0.006 0.000 0.769 366 A CB 0.110 19.108 19.000 -0.003 0.000 1.020 366 A HN 0.242 nan 8.150 nan 0.000 0.508 367 D N 0.773 121.161 120.400 -0.020 0.000 2.656 367 D HA 0.266 4.906 4.640 -0.000 0.000 0.303 367 D C 0.300 176.574 176.300 -0.044 0.000 1.199 367 D CA -0.504 53.479 54.000 -0.028 0.000 0.797 367 D CB 0.092 40.876 40.800 -0.027 0.000 1.170 367 D HN 0.231 nan 8.370 nan 0.000 0.509 368 L N 1.329 122.527 121.223 -0.041 0.000 2.275 368 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 368 L C 1.314 178.141 176.870 -0.071 0.000 1.119 368 L CA 1.755 56.562 54.840 -0.056 0.000 0.790 368 L CB -0.237 41.799 42.059 -0.039 0.000 0.919 368 L HN 0.312 nan 8.230 nan 0.000 0.443 369 D N -1.155 119.212 120.400 -0.055 0.000 2.117 369 D HA -0.222 4.417 4.640 -0.000 0.000 0.197 369 D C 2.202 178.459 176.300 -0.073 0.000 0.987 369 D CA 1.492 55.460 54.000 -0.054 0.000 0.829 369 D CB -0.774 40.005 40.800 -0.036 0.000 0.961 369 D HN 0.532 nan 8.370 nan 0.000 0.460 370 S N 1.146 116.801 115.700 -0.076 0.000 2.365 370 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 370 S C 2.235 176.741 174.600 -0.156 0.000 1.039 370 S CA 0.738 58.885 58.200 -0.089 0.000 1.033 370 S CB -1.050 62.104 63.200 -0.076 0.000 0.887 370 S HN 0.289 nan 8.310 nan 0.000 0.447 371 L N 1.384 122.480 121.223 -0.213 0.000 2.083 371 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 371 L C 2.535 179.181 176.870 -0.373 0.000 1.083 371 L CA 1.721 56.318 54.840 -0.405 0.000 0.752 371 L CB -0.414 41.434 42.059 -0.351 0.000 0.899 371 L HN 0.593 nan 8.230 nan 0.000 0.433 372 I N -3.254 117.204 120.570 -0.185 0.000 2.400 372 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 372 I C 2.155 178.232 176.117 -0.066 0.000 1.109 372 I CA 1.178 62.416 61.300 -0.103 0.000 1.425 372 I CB -0.430 37.535 38.000 -0.059 0.000 1.094 372 I HN -0.015 nan 8.210 nan 0.000 0.425 373 I N 1.104 121.634 120.570 -0.067 0.000 3.083 373 I HA -0.141 4.029 4.170 -0.000 0.000 0.273 373 I C 2.576 178.681 176.117 -0.020 0.000 1.297 373 I CA 0.809 62.088 61.300 -0.036 0.000 1.452 373 I CB -0.369 37.611 38.000 -0.034 0.000 1.078 373 I HN 0.241 nan 8.210 nan 0.000 0.484 374 R N 1.674 122.157 120.500 -0.029 0.000 2.092 374 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 374 R C 1.471 177.807 176.300 0.060 0.000 1.140 374 R CA 1.839 57.956 56.100 0.029 0.000 0.910 374 R CB -0.378 29.966 30.300 0.074 0.000 0.822 374 R HN 0.437 nan 8.270 nan 0.000 0.433 375 N N 0.413 119.168 118.700 0.091 0.000 2.338 375 N HA -0.039 4.701 4.740 -0.000 0.000 0.251 375 N C -0.860 174.682 175.510 0.053 0.000 1.199 375 N CA -0.025 53.069 53.050 0.073 0.000 0.879 375 N CB 0.293 38.833 38.487 0.089 0.000 1.159 375 N HN 0.005 nan 8.380 nan 0.000 0.514 376 D N 1.329 121.751 120.400 0.037 0.000 3.218 376 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 376 D C -0.752 175.565 176.300 0.027 0.000 1.258 376 D CA 0.980 54.995 54.000 0.024 0.000 0.628 376 D CB -0.654 40.154 40.800 0.013 0.000 0.955 376 D HN 0.324 nan 8.370 nan 0.000 0.404 377 S N 0.652 116.375 115.700 0.037 0.000 2.631 377 S HA 0.144 4.614 4.470 -0.000 0.000 0.159 377 S C -0.132 174.491 174.600 0.039 0.000 0.896 377 S CA -0.638 57.581 58.200 0.032 0.000 1.022 377 S CB 0.383 63.599 63.200 0.027 0.000 1.722 377 S HN 0.225 nan 8.310 nan 0.000 0.520 378 L N 2.922 124.171 121.223 0.044 0.000 2.322 378 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 378 L C 0.625 177.516 176.870 0.035 0.000 1.014 378 L CA -0.532 54.338 54.840 0.051 0.000 0.815 378 L CB 1.781 43.887 42.059 0.079 0.000 1.247 378 L HN 0.530 nan 8.230 nan 0.000 0.421 379 S N 1.783 117.501 115.700 0.030 0.000 2.537 379 S HA 0.041 4.511 4.470 -0.000 0.000 0.286 379 S C 1.402 176.016 174.600 0.023 0.000 1.299 379 S CA -0.128 58.085 58.200 0.022 0.000 1.067 379 S CB 1.368 64.578 63.200 0.017 0.000 0.864 379 S HN 0.861 nan 8.310 nan 0.000 0.494 380 G N 2.832 111.643 108.800 0.019 0.000 2.562 380 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 380 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 380 G C 1.436 176.347 174.900 0.019 0.000 1.102 380 G CA 0.897 46.008 45.100 0.017 0.000 0.742 380 G HN 1.161 nan 8.290 nan 0.000 0.587 381 A N -0.128 122.703 122.820 0.018 0.000 1.897 381 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 381 A C 2.588 180.185 177.584 0.022 0.000 1.181 381 A CA 1.627 53.674 52.037 0.017 0.000 0.620 381 A CB -0.450 18.558 19.000 0.013 0.000 0.821 381 A HN 0.268 nan 8.150 nan 0.000 0.443 382 V N 1.345 121.275 119.914 0.027 0.000 2.407 382 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 382 V C 2.437 178.560 176.094 0.048 0.000 1.055 382 V CA 1.709 64.031 62.300 0.036 0.000 1.049 382 V CB -0.785 31.065 31.823 0.044 0.000 0.662 382 V HN 0.568 nan 8.190 nan 0.000 0.455 383 I N 1.231 121.828 120.570 0.046 0.000 2.151 383 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 383 I C 2.732 178.869 176.117 0.034 0.000 1.080 383 I CA 2.144 63.470 61.300 0.043 0.000 1.339 383 I CB -2.090 35.927 38.000 0.029 0.000 1.039 383 I HN 0.310 nan 8.210 nan 0.000 0.409 384 A N 1.220 124.056 122.820 0.027 0.000 1.908 384 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 384 A C 2.623 180.221 177.584 0.024 0.000 1.181 384 A CA 2.413 54.463 52.037 0.022 0.000 0.627 384 A CB -0.900 18.110 19.000 0.017 0.000 0.818 384 A HN 0.471 nan 8.150 nan 0.000 0.445 385 A N -0.073 122.762 122.820 0.027 0.000 1.855 385 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 385 A C 2.141 179.746 177.584 0.035 0.000 1.191 385 A CA 1.461 53.513 52.037 0.026 0.000 0.613 385 A CB -0.654 18.359 19.000 0.023 0.000 0.829 385 A HN 0.482 nan 8.150 nan 0.000 0.442 386 I N -0.778 119.822 120.570 0.051 0.000 2.091 386 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 386 I C 2.697 178.844 176.117 0.050 0.000 1.061 386 I CA 1.561 62.903 61.300 0.071 0.000 1.317 386 I CB -0.358 37.707 38.000 0.108 0.000 1.031 386 I HN 0.259 nan 8.210 nan 0.000 0.401 387 M N -0.085 119.538 119.600 0.038 0.000 2.108 387 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 387 M C 2.274 178.589 176.300 0.025 0.000 1.066 387 M CA 1.721 57.037 55.300 0.027 0.000 1.107 387 M CB -1.282 31.331 32.600 0.021 0.000 1.356 387 M HN 0.361 nan 8.290 nan 0.000 0.406 388 Q N -0.115 119.699 119.800 0.024 0.000 2.046 388 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 388 Q C 1.925 177.938 176.000 0.021 0.000 0.975 388 Q CA 1.905 57.721 55.803 0.021 0.000 0.836 388 Q CB -0.027 28.722 28.738 0.018 0.000 0.896 388 Q HN 0.408 nan 8.270 nan 0.000 0.428 389 E N 0.719 120.933 120.200 0.024 0.000 2.049 389 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 389 E C 1.642 178.256 176.600 0.023 0.000 1.007 389 E CA 1.979 58.392 56.400 0.022 0.000 0.809 389 E CB -0.554 29.162 29.700 0.026 0.000 0.749 389 E HN 0.445 nan 8.360 nan 0.000 0.450 390 A N -0.116 122.721 122.820 0.027 0.000 2.131 390 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 390 A C 2.299 179.895 177.584 0.020 0.000 1.158 390 A CA 1.708 53.760 52.037 0.024 0.000 0.665 390 A CB -1.105 17.911 19.000 0.026 0.000 0.795 390 A HN 0.430 nan 8.150 nan 0.000 0.460 391 G N -0.440 108.372 108.800 0.021 0.000 2.395 391 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 391 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 391 G C 1.300 176.212 174.900 0.019 0.000 1.177 391 G CA 0.855 45.969 45.100 0.022 0.000 0.794 391 G HN 0.356 nan 8.290 nan 0.000 0.532 392 L N 0.527 121.760 121.223 0.017 0.000 2.046 392 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 392 L C 2.906 179.782 176.870 0.009 0.000 1.077 392 L CA 1.283 56.131 54.840 0.013 0.000 0.747 392 L CB -0.690 41.376 42.059 0.012 0.000 0.896 392 L HN 0.088 nan 8.230 nan 0.000 0.432 393 R N -0.544 119.961 120.500 0.009 0.000 2.091 393 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 393 R C 2.301 178.600 176.300 -0.001 0.000 1.136 393 R CA 1.440 57.543 56.100 0.005 0.000 0.959 393 R CB -0.672 29.633 30.300 0.008 0.000 0.856 393 R HN 0.399 nan 8.270 nan 0.000 0.437 394 A N 0.432 123.252 122.820 0.001 0.000 1.969 394 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 394 A C 2.296 179.874 177.584 -0.011 0.000 1.169 394 A CA 1.183 53.215 52.037 -0.009 0.000 0.635 394 A CB -0.322 18.678 19.000 0.001 0.000 0.810 394 A HN 0.127 nan 8.150 nan 0.000 0.445 395 V N 0.121 120.037 119.914 0.003 0.000 2.358 395 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 395 V C 2.619 178.712 176.094 -0.002 0.000 1.047 395 V CA 2.138 64.442 62.300 0.007 0.000 1.035 395 V CB -0.775 31.057 31.823 0.015 0.000 0.658 395 V HN 0.540 nan 8.190 nan 0.000 0.452 396 R N 0.089 120.587 120.500 -0.004 0.000 2.092 396 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 396 R C 1.989 178.280 176.300 -0.015 0.000 1.119 396 R CA 0.755 56.851 56.100 -0.006 0.000 0.970 396 R CB -0.310 29.987 30.300 -0.004 0.000 0.864 396 R HN 0.318 nan 8.270 nan 0.000 0.440 397 K N 1.251 121.638 120.400 -0.023 0.000 2.616 397 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 397 K C -0.069 176.501 176.600 -0.051 0.000 1.031 397 K CA 0.140 56.406 56.287 -0.035 0.000 1.004 397 K CB -0.469 32.007 32.500 -0.040 0.000 0.810 397 K HN 0.235 nan 8.250 nan 0.000 0.497 398 N N 1.625 120.300 118.700 -0.041 0.000 2.688 398 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 398 N C -0.773 174.674 175.510 -0.105 0.000 1.016 398 N CA 0.992 54.014 53.050 -0.046 0.000 0.747 398 N CB -0.606 37.861 38.487 -0.033 0.000 0.895 398 N HN 0.384 nan 8.380 nan 0.000 0.543 399 R N -0.539 119.881 120.500 -0.132 0.000 2.799 399 R HA 0.373 4.713 4.340 -0.000 0.000 0.270 399 R C 0.554 176.740 176.300 -0.190 0.000 1.010 399 R CA -0.801 55.116 56.100 -0.304 0.000 0.916 399 R CB 0.706 30.850 30.300 -0.260 0.000 1.228 399 R HN 0.118 nan 8.270 nan 0.000 0.469 400 Y N -0.680 119.621 120.300 0.001 0.000 2.333 400 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 400 Y C 1.099 176.999 175.900 0.001 0.000 1.149 400 Y CA -0.413 57.688 58.100 0.001 0.000 1.193 400 Y CB -0.619 37.842 38.460 0.001 0.000 1.175 400 Y HN 0.246 nan 8.280 nan 0.000 0.518 401 V N 3.937 123.989 119.914 0.230 0.000 2.814 401 V HA 0.023 4.143 4.120 -0.000 0.000 0.307 401 V C 0.019 176.130 176.094 0.030 0.000 1.089 401 V CA -0.513 61.871 62.300 0.140 0.000 1.212 401 V CB 0.063 31.970 31.823 0.140 0.000 0.912 401 V HN 0.292 nan 8.190 nan 0.000 0.497 402 I N 6.826 127.417 120.570 0.035 0.000 2.353 402 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 402 I C 0.177 176.296 176.117 0.004 0.000 0.992 402 I CA -0.344 60.964 61.300 0.014 0.000 1.268 402 I CB 1.293 39.305 38.000 0.019 0.000 1.387 402 I HN 0.536 nan 8.210 nan 0.000 0.478 403 L N 4.847 126.067 121.223 -0.005 0.000 2.365 403 L HA 0.311 4.651 4.340 -0.000 0.000 0.267 403 L C 1.229 178.097 176.870 -0.004 0.000 1.033 403 L CA -0.825 54.010 54.840 -0.007 0.000 0.802 403 L CB 0.935 42.985 42.059 -0.014 0.000 1.267 403 L HN 0.569 nan 8.230 nan 0.000 0.457 404 Q N 0.518 120.315 119.800 -0.006 0.000 2.124 404 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 404 Q C 2.210 178.210 176.000 0.000 0.000 0.977 404 Q CA 1.844 57.644 55.803 -0.006 0.000 0.850 404 Q CB -0.174 28.559 28.738 -0.008 0.000 0.901 404 Q HN 0.873 nan 8.270 nan 0.000 0.429 405 S N 1.253 116.954 115.700 0.000 0.000 2.368 405 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 405 S C 1.441 176.048 174.600 0.011 0.000 1.044 405 S CA 1.768 59.971 58.200 0.005 0.000 1.062 405 S CB -0.299 62.901 63.200 -0.000 0.000 0.931 405 S HN 0.304 nan 8.310 nan 0.000 0.440 406 D N 1.845 122.250 120.400 0.008 0.000 2.104 406 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 406 D C 2.107 178.422 176.300 0.024 0.000 0.994 406 D CA 1.551 55.559 54.000 0.013 0.000 0.830 406 D CB -0.524 40.282 40.800 0.009 0.000 0.959 406 D HN 0.448 nan 8.370 nan 0.000 0.452 407 L N 1.096 122.331 121.223 0.020 0.000 2.017 407 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 407 L C 2.469 179.372 176.870 0.056 0.000 1.073 407 L CA 1.115 55.970 54.840 0.025 0.000 0.745 407 L CB -0.404 41.652 42.059 -0.005 0.000 0.894 407 L HN -0.132 nan 8.230 nan 0.000 0.432 408 E N 0.381 120.611 120.200 0.050 0.000 2.077 408 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 408 E C 2.073 178.742 176.600 0.115 0.000 0.989 408 E CA 1.171 57.627 56.400 0.093 0.000 0.800 408 E CB -0.222 29.514 29.700 0.059 0.000 0.746 408 E HN 0.583 nan 8.360 nan 0.000 0.452 409 E N 0.318 120.560 120.200 0.069 0.000 2.347 409 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 409 E C 1.737 178.371 176.600 0.057 0.000 1.008 409 E CA 0.608 57.039 56.400 0.052 0.000 0.852 409 E CB 0.116 29.834 29.700 0.031 0.000 0.783 409 E HN 0.184 nan 8.360 nan 0.000 0.505 410 A N 0.433 123.301 122.820 0.079 0.000 1.887 410 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 410 A C 1.895 179.553 177.584 0.123 0.000 1.198 410 A CA 0.432 52.516 52.037 0.079 0.000 0.628 410 A CB -0.599 18.444 19.000 0.071 0.000 0.847 410 A HN 0.295 nan 8.150 nan 0.000 0.449 411 Y N 1.362 121.662 120.300 0.001 0.000 2.102 411 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 411 Y C 2.595 178.495 175.900 0.001 0.000 1.178 411 Y CA 1.217 59.317 58.100 0.001 0.000 1.146 411 Y CB -0.895 37.565 38.460 0.001 0.000 0.968 411 Y HN 0.349 nan 8.280 nan 0.000 0.504 412 A N -0.238 122.591 122.820 0.016 0.000 1.836 412 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 412 A C 1.821 179.352 177.584 -0.088 0.000 1.214 412 A CA 2.762 54.748 52.037 -0.084 0.000 0.636 412 A CB -1.795 17.197 19.000 -0.012 0.000 0.847 412 A HN 0.568 nan 8.150 nan 0.000 0.451 413 T N -3.276 111.258 114.554 -0.033 0.000 4.612 413 T HA 0.316 4.666 4.350 -0.000 0.000 0.226 413 T C 0.370 175.055 174.700 -0.025 0.000 0.789 413 T CA 0.706 62.789 62.100 -0.028 0.000 0.896 413 T CB 0.079 68.941 68.868 -0.009 0.000 1.419 413 T HN 0.484 nan 8.240 nan 0.000 0.898 414 Q N -0.741 119.027 119.800 -0.053 0.000 1.617 414 Q HA 0.191 4.531 4.340 -0.000 0.000 0.159 414 Q C 0.617 176.580 176.000 -0.062 0.000 0.720 414 Q CA 0.114 55.898 55.803 -0.032 0.000 0.740 414 Q CB 0.556 29.303 28.738 0.016 0.000 1.194 414 Q HN 0.530 nan 8.270 nan 0.000 0.367 415 V N 0.583 120.411 119.914 -0.143 0.000 6.292 415 V HA 0.276 4.396 4.120 -0.000 0.000 0.171 415 V C 1.084 177.107 176.094 -0.119 0.000 1.422 415 V CA -0.255 61.947 62.300 -0.164 0.000 1.121 415 V CB -0.307 31.297 31.823 -0.366 0.000 2.044 415 V HN 0.085 nan 8.190 nan 0.000 0.328 416 K N 0.000 120.316 120.400 -0.139 0.000 2.780 416 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 416 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 416 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543