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 2x3x_1_E DATA FIRST_RESID 385 DATA SEQUENCE VRVRALYDYD GQEQDELSFK AGDELTKLGE EDEQGWCRGR LDSGQLGLYP DATA SEQUENCE ANYVEA 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 385 V HA 0.000 nan 4.120 nan 0.000 0.244 385 V C 0.000 176.090 176.094 -0.007 0.000 1.182 385 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 385 V CB 0.000 31.826 31.823 0.005 0.000 1.184 386 R N 2.814 123.304 120.500 -0.017 0.000 2.577 386 R HA 0.833 5.173 4.340 0.000 0.000 0.269 386 R C -0.387 175.890 176.300 -0.039 0.000 1.084 386 R CA -0.028 56.052 56.100 -0.034 0.000 1.163 386 R CB 1.616 31.895 30.300 -0.036 0.000 1.100 386 R HN 1.406 nan 8.270 nan 0.000 0.547 387 V N -0.295 119.577 119.914 -0.069 0.000 2.950 387 V HA 0.419 4.539 4.120 0.000 0.000 0.295 387 V C -1.260 174.755 176.094 -0.131 0.000 1.297 387 V CA -0.949 61.302 62.300 -0.081 0.000 0.962 387 V CB 2.316 34.105 31.823 -0.058 0.000 1.081 387 V HN 0.782 nan 8.190 nan 0.000 0.432 388 R N 4.587 125.019 120.500 -0.112 0.000 2.294 388 R HA 0.818 5.158 4.340 0.000 0.000 0.319 388 R C 0.145 176.356 176.300 -0.148 0.000 0.984 388 R CA 0.121 56.148 56.100 -0.121 0.000 0.861 388 R CB 1.635 31.887 30.300 -0.079 0.000 1.104 388 R HN 1.274 nan 8.270 nan 0.000 0.451 389 A N 5.394 128.112 122.820 -0.171 0.000 2.444 389 A HA 0.124 4.444 4.320 0.000 0.000 0.273 389 A C 0.955 178.512 177.584 -0.045 0.000 1.136 389 A CA -0.199 51.771 52.037 -0.111 0.000 0.799 389 A CB 0.206 19.197 19.000 -0.015 0.000 1.081 389 A HN 0.959 nan 8.150 nan 0.000 0.509 390 L N 2.031 123.139 121.223 -0.191 0.000 2.068 390 L HA 0.021 4.362 4.340 0.000 0.000 0.204 390 L C 0.198 176.917 176.870 -0.251 0.000 1.076 390 L CA 1.011 55.596 54.840 -0.424 0.000 0.753 390 L CB -0.335 41.100 42.059 -1.040 0.000 0.910 390 L HN 0.790 nan 8.230 nan 0.000 0.439 391 Y N -1.850 118.584 120.300 0.223 0.000 2.587 391 Y HA 0.306 4.857 4.550 0.001 0.000 0.337 391 Y C -0.244 175.867 175.900 0.351 0.000 1.065 391 Y CA -1.765 56.460 58.100 0.209 0.000 1.126 391 Y CB 0.676 39.153 38.460 0.028 0.000 1.279 391 Y HN -0.162 nan 8.280 nan 0.000 0.489 392 D N 1.182 121.819 120.400 0.395 0.000 2.383 392 D HA 0.016 4.656 4.640 0.000 0.000 0.252 392 D C -1.343 175.109 176.300 0.253 0.000 1.166 392 D CA 0.614 54.754 54.000 0.233 0.000 0.879 392 D CB 0.702 41.586 40.800 0.140 0.000 1.164 392 D HN 0.451 nan 8.370 nan 0.000 0.462 393 Y N 2.093 122.227 120.300 -0.276 0.000 2.329 393 Y HA 0.202 4.752 4.550 0.000 0.000 0.328 393 Y C -1.181 174.472 175.900 -0.412 0.000 0.992 393 Y CA -1.100 56.741 58.100 -0.431 0.000 1.151 393 Y CB 1.050 38.990 38.460 -0.867 0.000 1.150 393 Y HN 0.108 nan 8.280 nan 0.000 0.450 394 D N 3.894 123.881 120.400 -0.689 0.000 2.225 394 D HA 0.417 5.058 4.640 0.000 0.000 0.248 394 D C 0.597 176.258 176.300 -1.066 0.000 1.096 394 D CA 0.280 53.891 54.000 -0.648 0.000 0.863 394 D CB 1.612 42.214 40.800 -0.329 0.000 1.156 394 D HN 0.830 nan 8.370 nan 0.000 0.450 395 G N 1.085 109.437 108.800 -0.745 0.000 2.529 395 G HA2 0.212 4.173 3.960 0.000 0.000 0.277 395 G HA3 0.212 4.173 3.960 0.000 0.000 0.277 395 G C -0.004 174.717 174.900 -0.298 0.000 1.383 395 G CA -0.151 44.639 45.100 -0.517 0.000 1.050 395 G HN 0.605 nan 8.290 nan 0.000 0.526 396 Q N -1.697 118.016 119.800 -0.145 0.000 1.989 396 Q HA 0.413 4.754 4.340 0.000 0.000 0.215 396 Q C -0.081 175.875 176.000 -0.074 0.000 0.809 396 Q CA -0.188 55.561 55.803 -0.090 0.000 1.024 396 Q CB 1.115 29.831 28.738 -0.036 0.000 1.236 396 Q HN 0.565 nan 8.270 nan 0.000 0.429 397 E N 0.713 120.865 120.200 -0.080 0.000 2.377 397 E HA 0.024 4.375 4.350 0.000 0.000 0.266 397 E C -0.341 176.224 176.600 -0.059 0.000 1.111 397 E CA 0.031 56.389 56.400 -0.069 0.000 0.889 397 E CB 0.985 30.633 29.700 -0.087 0.000 1.644 397 E HN 0.181 nan 8.360 nan 0.000 0.464 398 Q N 0.142 119.913 119.800 -0.049 0.000 2.096 398 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 398 Q C 0.781 176.760 176.000 -0.034 0.000 0.964 398 Q CA 1.231 57.011 55.803 -0.037 0.000 0.838 398 Q CB 0.075 28.795 28.738 -0.030 0.000 0.906 398 Q HN 0.342 nan 8.270 nan 0.000 0.444 399 D N 0.641 121.011 120.400 -0.050 0.000 2.349 399 D HA 0.045 4.686 4.640 0.000 0.000 0.224 399 D C -0.151 176.117 176.300 -0.054 0.000 1.029 399 D CA 0.250 54.220 54.000 -0.050 0.000 0.879 399 D CB 0.370 41.127 40.800 -0.071 0.000 0.906 399 D HN 0.268 nan 8.370 nan 0.000 0.528 400 E N -0.162 120.004 120.200 -0.056 0.000 2.351 400 E HA 0.395 4.745 4.350 0.000 0.000 0.255 400 E C -0.769 175.875 176.600 0.074 0.000 1.188 400 E CA -0.468 55.925 56.400 -0.012 0.000 0.940 400 E CB 0.908 30.587 29.700 -0.035 0.000 1.094 400 E HN -0.098 nan 8.360 nan 0.000 0.474 401 L N 0.237 121.580 121.223 0.201 0.000 2.408 401 L HA 0.513 4.853 4.340 0.000 0.000 0.268 401 L C -1.412 175.613 176.870 0.258 0.000 0.986 401 L CA -0.157 54.828 54.840 0.241 0.000 0.820 401 L CB 2.147 44.408 42.059 0.336 0.000 1.303 401 L HN 0.433 nan 8.230 nan 0.000 0.411 402 S N 4.349 120.133 115.700 0.140 0.000 2.482 402 S HA 0.895 5.365 4.470 0.000 0.000 0.303 402 S C -1.146 173.527 174.600 0.122 0.000 1.091 402 S CA -0.382 57.800 58.200 -0.031 0.000 1.057 402 S CB 1.150 64.288 63.200 -0.103 0.000 1.031 402 S HN 0.481 nan 8.310 nan 0.000 0.485 403 F N -0.594 119.404 119.950 0.080 0.000 2.665 403 F HA 0.631 5.159 4.527 0.001 0.000 0.308 403 F C -0.648 175.206 175.800 0.091 0.000 1.112 403 F CA -1.285 56.754 58.000 0.064 0.000 0.972 403 F CB 0.821 39.845 39.000 0.040 0.000 1.295 403 F HN 0.149 nan 8.300 nan 0.000 0.440 404 K N 1.393 121.944 120.400 0.251 0.000 2.140 404 K HA 0.661 4.982 4.320 0.000 0.000 0.237 404 K C -0.136 176.631 176.600 0.278 0.000 1.045 404 K CA -0.314 56.084 56.287 0.184 0.000 0.896 404 K CB 1.163 33.734 32.500 0.119 0.000 1.122 404 K HN 0.926 nan 8.250 nan 0.000 0.503 405 A N -0.195 122.746 122.820 0.202 0.000 2.409 405 A HA 0.465 4.785 4.320 0.000 0.000 0.262 405 A C 1.030 178.685 177.584 0.118 0.000 1.113 405 A CA 0.659 52.809 52.037 0.188 0.000 0.790 405 A CB -0.308 18.789 19.000 0.161 0.000 1.046 405 A HN 0.811 nan 8.150 nan 0.000 0.496 406 G N 2.248 111.097 108.800 0.082 0.000 2.217 406 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 406 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 406 G C 0.021 174.931 174.900 0.017 0.000 0.990 406 G CA 0.281 45.401 45.100 0.033 0.000 0.627 406 G HN 0.784 nan 8.290 nan 0.000 0.522 407 D N 1.243 121.669 120.400 0.044 0.000 2.362 407 D HA 0.462 5.102 4.640 0.000 0.000 0.238 407 D C 0.648 176.900 176.300 -0.080 0.000 1.212 407 D CA 0.461 54.466 54.000 0.008 0.000 0.902 407 D CB 0.430 41.272 40.800 0.070 0.000 1.180 407 D HN 0.524 nan 8.370 nan 0.000 0.445 408 E N 0.601 120.747 120.200 -0.090 0.000 2.185 408 E HA 0.359 4.710 4.350 0.000 0.000 0.261 408 E C -0.613 175.891 176.600 -0.161 0.000 0.879 408 E CA -0.577 55.749 56.400 -0.124 0.000 0.756 408 E CB 1.247 30.901 29.700 -0.076 0.000 1.152 408 E HN 0.147 nan 8.360 nan 0.000 0.416 409 L N 1.101 122.173 121.223 -0.252 0.000 2.578 409 L HA 0.574 4.914 4.340 0.000 0.000 0.259 409 L C 0.383 177.150 176.870 -0.172 0.000 1.082 409 L CA -0.540 54.136 54.840 -0.272 0.000 0.843 409 L CB 0.954 42.691 42.059 -0.537 0.000 1.535 409 L HN 0.327 nan 8.230 nan 0.000 0.510 410 T N -0.694 113.781 114.554 -0.132 0.000 2.886 410 T HA 0.369 4.720 4.350 0.000 0.000 0.292 410 T C -0.613 174.084 174.700 -0.004 0.000 1.012 410 T CA -0.908 61.158 62.100 -0.056 0.000 0.982 410 T CB 1.461 70.311 68.868 -0.030 0.000 1.018 410 T HN 0.264 nan 8.240 nan 0.000 0.451 411 K N 2.431 122.854 120.400 0.039 0.000 2.368 411 K HA 0.296 4.617 4.320 0.000 0.000 0.282 411 K C 0.012 176.654 176.600 0.070 0.000 1.035 411 K CA -0.192 56.155 56.287 0.100 0.000 0.973 411 K CB 0.618 33.171 32.500 0.089 0.000 0.957 411 K HN 0.487 nan 8.250 nan 0.000 0.474 412 L N 2.407 123.683 121.223 0.087 0.000 3.141 412 L HA 0.298 4.638 4.340 0.000 0.000 0.263 412 L C 0.564 177.465 176.870 0.052 0.000 1.312 412 L CA -0.509 54.367 54.840 0.060 0.000 1.012 412 L CB 0.286 42.382 42.059 0.062 0.000 1.408 412 L HN 0.964 nan 8.230 nan 0.000 0.559 413 G N -0.418 108.410 108.800 0.048 0.000 2.325 413 G HA2 0.027 3.987 3.960 0.000 0.000 0.285 413 G HA3 0.027 3.987 3.960 0.000 0.000 0.285 413 G C -1.500 173.418 174.900 0.030 0.000 1.303 413 G CA -0.761 44.360 45.100 0.035 0.000 0.970 413 G HN 0.038 nan 8.290 nan 0.000 0.490 414 E N -0.038 120.173 120.200 0.018 0.000 2.285 414 E HA 0.613 4.964 4.350 0.000 0.000 0.254 414 E C 0.591 177.188 176.600 -0.005 0.000 1.011 414 E CA -0.551 55.852 56.400 0.005 0.000 0.873 414 E CB 0.741 30.442 29.700 0.002 0.000 1.229 414 E HN 0.547 nan 8.360 nan 0.000 0.422 415 E N 0.424 120.610 120.200 -0.023 0.000 2.416 415 E HA 0.107 4.458 4.350 0.000 0.000 0.254 415 E C -0.354 176.245 176.600 -0.002 0.000 1.241 415 E CA -0.047 56.334 56.400 -0.032 0.000 0.969 415 E CB 0.372 30.037 29.700 -0.060 0.000 0.999 415 E HN 0.464 nan 8.360 nan 0.000 0.481 416 D N -0.663 119.744 120.400 0.013 0.000 2.723 416 D HA 0.055 4.695 4.640 0.000 0.000 0.247 416 D C 0.543 176.855 176.300 0.020 0.000 1.134 416 D CA -0.462 53.559 54.000 0.034 0.000 1.099 416 D CB 0.088 40.936 40.800 0.080 0.000 1.287 416 D HN 0.236 nan 8.370 nan 0.000 0.634 417 E N -0.632 119.589 120.200 0.036 0.000 2.333 417 E HA -0.140 4.211 4.350 0.000 0.000 0.198 417 E C 1.513 178.119 176.600 0.010 0.000 1.007 417 E CA 1.221 57.635 56.400 0.023 0.000 0.845 417 E CB 0.125 29.844 29.700 0.033 0.000 0.766 417 E HN 0.477 nan 8.360 nan 0.000 0.507 418 Q N -1.283 118.526 119.800 0.016 0.000 2.462 418 Q HA 0.220 4.560 4.340 0.000 0.000 0.224 418 Q C 0.785 176.662 176.000 -0.206 0.000 0.911 418 Q CA 0.615 56.389 55.803 -0.047 0.000 0.925 418 Q CB 1.245 30.020 28.738 0.063 0.000 1.063 418 Q HN 0.253 nan 8.270 nan 0.000 0.572 419 G N 0.300 108.962 108.800 -0.231 0.000 2.330 419 G HA2 -0.111 3.849 3.960 0.000 0.000 0.125 419 G HA3 -0.111 3.849 3.960 0.000 0.000 0.125 419 G C -1.322 173.274 174.900 -0.506 0.000 1.060 419 G CA -0.865 44.034 45.100 -0.334 0.000 0.743 419 G HN 0.116 nan 8.290 nan 0.000 0.480 420 W N 0.047 121.276 121.300 -0.118 0.000 2.471 420 W HA 0.645 5.305 4.660 0.000 0.000 0.318 420 W C 0.540 176.934 176.519 -0.207 0.000 1.034 420 W CA -1.151 56.096 57.345 -0.162 0.000 1.224 420 W CB 1.518 30.927 29.460 -0.084 0.000 1.335 420 W HN 0.277 nan 8.180 nan 0.000 0.452 421 C N 2.359 121.562 119.300 -0.161 0.000 2.365 421 C HA 0.544 5.005 4.460 0.000 0.000 0.349 421 C C 0.448 175.420 174.990 -0.030 0.000 1.191 421 C CA -0.973 57.908 59.018 -0.228 0.000 2.114 421 C CB 1.044 28.461 27.740 -0.538 0.000 2.367 421 C HN 0.574 nan 8.230 nan 0.000 0.530 422 R N 1.320 121.881 120.500 0.102 0.000 2.202 422 R HA 0.524 4.864 4.340 0.000 0.000 0.334 422 R C 0.342 176.819 176.300 0.294 0.000 1.036 422 R CA 0.091 56.300 56.100 0.182 0.000 0.878 422 R CB 0.768 31.131 30.300 0.106 0.000 1.067 422 R HN 0.917 nan 8.270 nan 0.000 0.457 423 G N 1.439 110.451 108.800 0.354 0.000 2.667 423 G HA2 0.581 4.542 3.960 0.000 0.000 0.310 423 G HA3 0.581 4.542 3.960 0.000 0.000 0.310 423 G C -0.999 173.940 174.900 0.065 0.000 1.259 423 G CA -0.694 44.523 45.100 0.196 0.000 1.019 423 G HN 0.450 nan 8.290 nan 0.000 0.496 424 R N 0.176 120.661 120.500 -0.024 0.000 2.605 424 R HA 0.301 4.642 4.340 0.000 0.000 0.291 424 R C -1.139 175.132 176.300 -0.047 0.000 1.226 424 R CA -0.602 55.489 56.100 -0.014 0.000 0.981 424 R CB 0.875 31.175 30.300 0.000 0.000 1.215 424 R HN 0.320 nan 8.270 nan 0.000 0.428 425 L N 1.665 122.871 121.223 -0.028 0.000 2.482 425 L HA 0.262 4.602 4.340 0.000 0.000 0.242 425 L C 0.334 177.194 176.870 -0.016 0.000 1.210 425 L CA 0.426 55.250 54.840 -0.027 0.000 0.819 425 L CB 0.514 42.579 42.059 0.011 0.000 1.203 425 L HN 0.499 nan 8.230 nan 0.000 0.495 426 D N -0.246 120.147 120.400 -0.012 0.000 2.198 426 D HA 0.162 4.803 4.640 0.000 0.000 0.245 426 D C 0.270 176.572 176.300 0.003 0.000 1.079 426 D CA -0.062 53.934 54.000 -0.006 0.000 0.854 426 D CB 1.331 42.126 40.800 -0.008 0.000 1.148 426 D HN 0.496 nan 8.370 nan 0.000 0.456 427 S N 0.955 116.657 115.700 0.003 0.000 3.641 427 S HA -0.124 4.346 4.470 0.000 0.000 0.346 427 S C 0.578 175.183 174.600 0.009 0.000 1.074 427 S CA 0.924 59.127 58.200 0.005 0.000 1.026 427 S CB -0.975 62.229 63.200 0.006 0.000 0.908 427 S HN 0.916 nan 8.310 nan 0.000 0.479 428 G N 0.068 108.874 108.800 0.010 0.000 4.340 428 G HA2 0.183 4.143 3.960 0.000 0.000 0.232 428 G HA3 0.183 4.143 3.960 0.000 0.000 0.232 428 G C -0.480 174.427 174.900 0.011 0.000 3.572 428 G CA -0.667 44.438 45.100 0.007 0.000 0.648 428 G HN 0.283 nan 8.290 nan 0.000 0.221 429 Q N -0.381 119.430 119.800 0.018 0.000 2.584 429 Q HA 0.553 4.894 4.340 0.000 0.000 0.218 429 Q C -0.276 175.740 176.000 0.028 0.000 1.079 429 Q CA 0.254 56.072 55.803 0.025 0.000 1.008 429 Q CB 1.250 30.011 28.738 0.038 0.000 1.267 429 Q HN 0.377 nan 8.270 nan 0.000 0.586 430 L N -0.854 120.390 121.223 0.035 0.000 2.401 430 L HA 0.815 5.155 4.340 0.000 0.000 0.266 430 L C 0.031 176.937 176.870 0.061 0.000 0.991 430 L CA -0.343 54.524 54.840 0.046 0.000 0.818 430 L CB 2.357 44.437 42.059 0.035 0.000 1.321 430 L HN 0.731 nan 8.230 nan 0.000 0.413 431 G N 1.365 110.221 108.800 0.094 0.000 2.355 431 G HA2 0.400 4.360 3.960 0.000 0.000 0.296 431 G HA3 0.400 4.360 3.960 0.000 0.000 0.296 431 G C -2.141 172.867 174.900 0.179 0.000 1.507 431 G CA -0.947 44.216 45.100 0.106 0.000 0.823 431 G HN 0.274 nan 8.290 nan 0.000 0.569 432 L N 1.595 122.894 121.223 0.126 0.000 2.361 432 L HA 0.433 4.773 4.340 0.000 0.000 0.278 432 L C 0.164 177.227 176.870 0.321 0.000 1.113 432 L CA -0.264 54.669 54.840 0.154 0.000 0.849 432 L CB -0.197 41.834 42.059 -0.047 0.000 1.155 432 L HN 0.737 nan 8.230 nan 0.000 0.452 433 Y N 3.453 123.940 120.300 0.310 0.000 2.598 433 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 433 Y C -2.729 173.405 175.900 0.391 0.000 1.038 433 Y CA -3.271 55.072 58.100 0.405 0.000 1.100 433 Y CB 1.049 39.746 38.460 0.395 0.000 1.281 433 Y HN 0.393 nan 8.280 nan 0.000 0.488 434 P HA 0.200 nan 4.420 nan 0.000 0.276 434 P C 0.046 177.196 177.300 -0.249 0.000 1.235 434 P CA 0.160 63.062 63.100 -0.328 0.000 0.772 434 P CB 1.554 32.882 31.700 -0.620 0.000 0.871 435 A N 4.233 126.850 122.820 -0.339 0.000 1.940 435 A HA -0.212 4.108 4.320 0.000 0.000 0.219 435 A C 1.244 178.812 177.584 -0.027 0.000 1.176 435 A CA 1.888 53.783 52.037 -0.235 0.000 0.631 435 A CB -1.225 17.648 19.000 -0.213 0.000 0.814 435 A HN 0.692 nan 8.150 nan 0.000 0.446 436 N N -2.196 116.529 118.700 0.042 0.000 2.327 436 N HA 0.152 4.892 4.740 0.000 0.000 0.231 436 N C -0.216 175.443 175.510 0.249 0.000 1.130 436 N CA -0.126 52.990 53.050 0.110 0.000 0.845 436 N CB -0.564 37.953 38.487 0.051 0.000 1.073 436 N HN 0.512 nan 8.380 nan 0.000 0.496 437 Y N -0.468 119.906 120.300 0.123 0.000 2.720 437 Y HA 0.503 5.053 4.550 0.000 0.000 0.277 437 Y C -0.180 175.705 175.900 -0.026 0.000 1.144 437 Y CA -0.563 57.644 58.100 0.178 0.000 1.221 437 Y CB 0.837 39.547 38.460 0.418 0.000 1.163 437 Y HN -0.082 nan 8.280 nan 0.000 0.537 438 V N 0.104 120.021 119.914 0.006 0.000 3.147 438 V HA 0.308 4.429 4.120 0.000 0.000 0.299 438 V C -1.058 175.002 176.094 -0.058 0.000 1.302 438 V CA -1.037 61.247 62.300 -0.027 0.000 1.015 438 V CB 2.902 34.788 31.823 0.104 0.000 1.086 438 V HN 0.345 nan 8.190 nan 0.000 0.437 439 E N 2.505 122.662 120.200 -0.071 0.000 2.446 439 E HA 0.901 5.251 4.350 0.000 0.000 0.269 439 E C -0.270 176.304 176.600 -0.043 0.000 0.977 439 E CA -0.598 55.769 56.400 -0.056 0.000 0.854 439 E CB 1.853 31.510 29.700 -0.073 0.000 1.545 439 E HN 0.928 nan 8.360 nan 0.000 0.448 440 A N 0.000 122.800 122.820 -0.033 0.000 0.000 440 A HA 0.000 4.320 4.320 0.000 0.000 0.000 440 A CA 0.000 52.020 52.037 -0.027 0.000 0.000 440 A CB 0.000 18.988 19.000 -0.020 0.000 0.000 440 A HN 0.000 nan 8.150 nan 0.000 0.000