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 2vpb_1_A DATA FIRST_RESID 341 DATA SEQUENCE YPCGICTNEV NDDQDAILCE ASCQKWFHRI CTGMTETAYG LLTAEASAVW DATA SEQUENCE GCDTCMA 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 341 Y HA 0.000 nan 4.550 nan 0.000 0.201 341 Y C 0.000 175.864 175.900 -0.060 0.000 1.272 341 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 341 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 342 P HA 0.135 nan 4.420 nan 0.000 0.276 342 P C 0.229 177.499 177.300 -0.049 0.000 1.235 342 P CA 0.020 63.134 63.100 0.022 0.000 0.772 342 P CB 1.039 32.750 31.700 0.019 0.000 0.871 343 C N 3.447 122.680 119.300 -0.111 0.000 2.634 343 C HA 0.212 4.661 4.460 -0.017 0.000 0.418 343 C C 2.362 177.195 174.990 -0.262 0.000 1.373 343 C CA 0.825 59.708 59.018 -0.225 0.000 1.756 343 C CB -1.343 26.304 27.740 -0.155 0.000 2.589 343 C HN 0.834 nan 8.230 nan 0.000 0.602 344 G N 4.532 112.906 108.800 -0.710 0.000 2.535 344 G HA2 -0.074 3.875 3.960 -0.017 0.000 0.218 344 G HA3 -0.074 3.875 3.960 -0.017 0.000 0.218 344 G C 1.083 175.945 174.900 -0.063 0.000 1.122 344 G CA 1.064 45.771 45.100 -0.654 0.000 0.769 344 G HN 0.848 nan 8.290 nan 0.000 0.549 345 I N -0.195 120.443 120.570 0.115 0.000 3.132 345 I HA 0.003 4.163 4.170 -0.017 0.000 0.255 345 I C 2.661 178.861 176.117 0.138 0.000 1.118 345 I CA 0.634 62.068 61.300 0.223 0.000 1.463 345 I CB 0.074 38.272 38.000 0.330 0.000 1.356 345 I HN 0.267 nan 8.210 nan 0.000 0.463 346 C N -0.269 119.120 119.300 0.149 0.000 2.673 346 C HA 0.232 4.681 4.460 -0.017 0.000 0.264 346 C C 2.022 177.067 174.990 0.092 0.000 1.304 346 C CA 0.321 59.414 59.018 0.125 0.000 1.727 346 C CB -0.881 26.952 27.740 0.155 0.000 1.932 346 C HN 0.769 nan 8.230 nan 0.000 0.563 347 T N -1.822 112.773 114.554 0.068 0.000 7.679 347 T HA -0.279 4.061 4.350 -0.017 0.000 0.300 347 T C -0.256 174.480 174.700 0.059 0.000 2.098 347 T CA 1.639 63.764 62.100 0.042 0.000 3.313 347 T CB -3.066 65.822 68.868 0.033 0.000 1.898 347 T HN 0.833 nan 8.240 nan 0.000 1.144 348 N N 1.968 120.737 118.700 0.116 0.000 2.503 348 N HA 0.443 5.172 4.740 -0.017 0.000 0.267 348 N C -0.160 175.439 175.510 0.148 0.000 1.214 348 N CA -0.518 52.614 53.050 0.137 0.000 0.959 348 N CB 0.410 38.992 38.487 0.158 0.000 1.142 348 N HN 0.513 nan 8.380 nan 0.000 0.455 349 E N 0.317 120.577 120.200 0.100 0.000 2.452 349 E HA 0.001 4.341 4.350 -0.017 0.000 0.261 349 E C -0.672 175.982 176.600 0.089 0.000 0.987 349 E CA 0.013 56.447 56.400 0.056 0.000 0.926 349 E CB 0.653 30.369 29.700 0.027 0.000 0.934 349 E HN 0.204 nan 8.360 nan 0.000 0.452 350 V N 4.760 124.639 119.914 -0.058 0.000 2.372 350 V HA 0.069 4.178 4.120 -0.017 0.000 0.261 350 V C 0.121 176.183 176.094 -0.054 0.000 1.055 350 V CA -0.219 62.000 62.300 -0.135 0.000 0.930 350 V CB 0.115 31.790 31.823 -0.246 0.000 1.031 350 V HN 0.617 nan 8.190 nan 0.000 0.479 351 N N 3.020 121.738 118.700 0.030 0.000 2.413 351 N HA 0.246 4.975 4.740 -0.017 0.000 0.266 351 N C 0.517 176.005 175.510 -0.037 0.000 1.238 351 N CA -0.799 52.245 53.050 -0.010 0.000 0.972 351 N CB 0.832 39.329 38.487 0.016 0.000 1.210 351 N HN 0.494 nan 8.380 nan 0.000 0.547 352 D N 0.168 120.541 120.400 -0.046 0.000 2.178 352 D HA -0.134 4.496 4.640 -0.017 0.000 0.202 352 D C 0.552 176.840 176.300 -0.018 0.000 0.974 352 D CA 1.255 55.227 54.000 -0.047 0.000 0.841 352 D CB -0.277 40.498 40.800 -0.042 0.000 0.953 352 D HN 0.609 nan 8.370 nan 0.000 0.478 353 D N -0.150 120.245 120.400 -0.009 0.000 2.328 353 D HA -0.032 4.597 4.640 -0.017 0.000 0.221 353 D C 0.276 176.576 176.300 0.001 0.000 1.072 353 D CA 0.052 54.050 54.000 -0.002 0.000 0.850 353 D CB -0.294 40.502 40.800 -0.006 0.000 0.922 353 D HN 0.154 nan 8.370 nan 0.000 0.516 354 Q N 0.384 120.191 119.800 0.013 0.000 2.266 354 Q HA 0.288 4.617 4.340 -0.017 0.000 0.261 354 Q C -0.861 175.142 176.000 0.004 0.000 0.985 354 Q CA -0.937 54.878 55.803 0.020 0.000 0.873 354 Q CB 1.408 30.210 28.738 0.108 0.000 1.306 354 Q HN -0.006 nan 8.270 nan 0.000 0.447 355 D N 1.687 122.040 120.400 -0.078 0.000 2.412 355 D HA 0.204 4.834 4.640 -0.017 0.000 0.257 355 D C -0.783 175.451 176.300 -0.111 0.000 1.217 355 D CA 0.380 54.246 54.000 -0.222 0.000 0.897 355 D CB 0.623 41.017 40.800 -0.677 0.000 1.132 355 D HN 0.504 nan 8.370 nan 0.000 0.493 356 A N 3.302 126.184 122.820 0.103 0.000 2.324 356 A HA 0.702 5.011 4.320 -0.017 0.000 0.330 356 A C -0.347 177.527 177.584 0.485 0.000 1.165 356 A CA -0.702 51.484 52.037 0.249 0.000 0.813 356 A CB 0.922 20.013 19.000 0.152 0.000 1.197 356 A HN 0.611 nan 8.150 nan 0.000 0.484 357 I N 1.879 122.706 120.570 0.429 0.000 2.582 357 I HA 0.519 4.678 4.170 -0.017 0.000 0.292 357 I C -1.586 174.618 176.117 0.144 0.000 1.066 357 I CA -1.014 60.432 61.300 0.244 0.000 1.053 357 I CB 1.846 39.746 38.000 -0.167 0.000 1.241 357 I HN 0.655 nan 8.210 nan 0.000 0.421 358 L N 8.161 129.257 121.223 -0.212 0.000 2.295 358 L HA 0.484 4.813 4.340 -0.017 0.000 0.285 358 L C -0.615 176.295 176.870 0.068 0.000 1.035 358 L CA -0.119 54.380 54.840 -0.567 0.000 0.806 358 L CB 1.250 42.569 42.059 -1.234 0.000 1.214 358 L HN 0.779 nan 8.230 nan 0.000 0.426 359 C N 5.142 124.557 119.300 0.192 0.000 2.624 359 C HA 0.244 4.693 4.460 -0.017 0.000 0.397 359 C C 1.085 176.016 174.990 -0.098 0.000 1.331 359 C CA -0.212 58.834 59.018 0.046 0.000 1.716 359 C CB -1.046 26.695 27.740 0.000 0.000 2.452 359 C HN 0.960 nan 8.230 nan 0.000 0.586 360 E N 3.370 123.504 120.200 -0.110 0.000 2.558 360 E HA 0.134 4.474 4.350 -0.017 0.000 0.205 360 E C 1.451 177.977 176.600 -0.123 0.000 1.006 360 E CA 0.169 56.504 56.400 -0.108 0.000 0.961 360 E CB 0.543 30.198 29.700 -0.074 0.000 1.044 360 E HN 0.889 nan 8.360 nan 0.000 0.465 361 A N 0.530 123.245 122.820 -0.175 0.000 1.903 361 A HA 0.014 4.323 4.320 -0.017 0.000 0.213 361 A C 2.043 179.556 177.584 -0.119 0.000 1.185 361 A CA 1.552 53.490 52.037 -0.165 0.000 0.628 361 A CB 0.309 19.170 19.000 -0.232 0.000 0.830 361 A HN 0.189 nan 8.150 nan 0.000 0.446 362 S N -3.145 112.488 115.700 -0.112 0.000 3.897 362 S HA -0.125 4.334 4.470 -0.017 0.000 0.214 362 S C 1.765 176.329 174.600 -0.061 0.000 1.102 362 S CA 0.865 59.019 58.200 -0.076 0.000 1.116 362 S CB -0.862 62.298 63.200 -0.067 0.000 1.288 362 S HN 1.093 nan 8.310 nan 0.000 0.458 363 C N 3.084 122.352 119.300 -0.052 0.000 2.448 363 C HA 0.335 4.785 4.460 -0.017 0.000 0.280 363 C C 1.326 176.296 174.990 -0.034 0.000 1.398 363 C CA 1.022 60.028 59.018 -0.021 0.000 1.774 363 C CB -1.248 26.503 27.740 0.018 0.000 1.888 363 C HN 0.664 nan 8.230 nan 0.000 0.519 364 Q N 0.267 120.027 119.800 -0.068 0.000 2.480 364 Q HA -0.199 4.130 4.340 -0.017 0.000 0.265 364 Q C -0.339 175.541 176.000 -0.200 0.000 1.072 364 Q CA 1.319 57.033 55.803 -0.150 0.000 1.018 364 Q CB -1.443 27.220 28.738 -0.126 0.000 1.433 364 Q HN 0.810 nan 8.270 nan 0.000 0.513 365 K N -0.374 119.974 120.400 -0.087 0.000 2.185 365 K HA 0.307 4.616 4.320 -0.017 0.000 0.271 365 K C 0.050 176.543 176.600 -0.179 0.000 1.013 365 K CA -0.221 55.974 56.287 -0.154 0.000 0.943 365 K CB 0.489 32.850 32.500 -0.232 0.000 0.998 365 K HN 0.018 nan 8.250 nan 0.000 0.468 366 W N 1.807 122.974 121.300 -0.222 0.000 2.381 366 W HA 0.379 5.032 4.660 -0.012 0.000 0.329 366 W C -0.320 176.033 176.519 -0.275 0.000 1.157 366 W CA -0.189 57.099 57.345 -0.094 0.000 1.240 366 W CB 0.603 29.969 29.460 -0.157 0.000 1.199 366 W HN 0.370 nan 8.180 nan 0.000 0.579 367 F N -0.266 119.794 119.950 0.183 0.000 2.599 367 F HA 0.292 4.809 4.527 -0.018 0.000 0.311 367 F C -0.160 175.596 175.800 -0.073 0.000 1.076 367 F CA -1.477 56.536 58.000 0.022 0.000 0.937 367 F CB 1.346 40.371 39.000 0.042 0.000 1.282 367 F HN 0.172 nan 8.300 nan 0.000 0.460 368 H N 1.146 120.337 119.070 0.202 0.000 2.803 368 H HA 0.164 4.710 4.556 -0.017 0.000 0.330 368 H C 1.230 176.540 175.328 -0.030 0.000 1.057 368 H CA -0.084 55.999 56.048 0.058 0.000 1.458 368 H CB 1.028 30.806 29.762 0.028 0.000 1.470 368 H HN 0.552 nan 8.280 nan 0.000 0.560 369 R N 3.301 123.766 120.500 -0.059 0.000 2.113 369 R HA -0.201 4.128 4.340 -0.017 0.000 0.244 369 R C 1.864 178.088 176.300 -0.128 0.000 1.142 369 R CA 2.343 58.300 56.100 -0.237 0.000 0.953 369 R CB -0.395 29.589 30.300 -0.525 0.000 0.860 369 R HN 0.871 nan 8.270 nan 0.000 0.438 370 I N -1.269 119.259 120.570 -0.070 0.000 2.335 370 I HA -0.254 3.906 4.170 -0.017 0.000 0.251 370 I C 2.116 178.236 176.117 0.005 0.000 1.129 370 I CA 1.498 62.770 61.300 -0.047 0.000 1.402 370 I CB -0.625 37.338 38.000 -0.062 0.000 1.069 370 I HN 0.117 nan 8.210 nan 0.000 0.424 371 C N 1.811 121.155 119.300 0.074 0.000 2.435 371 C HA -0.102 4.348 4.460 -0.017 0.000 0.279 371 C C 3.118 178.171 174.990 0.104 0.000 1.321 371 C CA 1.543 60.634 59.018 0.122 0.000 1.752 371 C CB -1.568 26.316 27.740 0.240 0.000 1.959 371 C HN 0.744 nan 8.230 nan 0.000 0.500 372 T N -2.168 112.414 114.554 0.047 0.000 2.995 372 T HA 0.206 4.545 4.350 -0.017 0.000 0.269 372 T C 1.666 176.383 174.700 0.028 0.000 1.091 372 T CA 1.732 63.842 62.100 0.016 0.000 1.128 372 T CB -0.340 68.412 68.868 -0.192 0.000 0.891 372 T HN 0.963 nan 8.240 nan 0.000 0.492 373 G N 1.131 109.933 108.800 0.003 0.000 2.176 373 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.253 373 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.253 373 G C 0.025 174.922 174.900 -0.005 0.000 0.979 373 G CA 0.215 45.320 45.100 0.008 0.000 0.641 373 G HN 0.759 nan 8.290 nan 0.000 0.530 374 M N 2.983 122.559 119.600 -0.039 0.000 2.239 374 M HA 0.414 4.884 4.480 -0.017 0.000 0.348 374 M C 1.459 177.744 176.300 -0.025 0.000 1.239 374 M CA 0.653 55.933 55.300 -0.033 0.000 1.114 374 M CB 0.427 32.970 32.600 -0.095 0.000 1.641 374 M HN 0.528 nan 8.290 nan 0.000 0.453 375 T N 1.173 115.731 114.554 0.006 0.000 2.860 375 T HA 0.135 4.474 4.350 -0.017 0.000 0.299 375 T C 0.808 175.525 174.700 0.027 0.000 1.045 375 T CA -0.430 61.675 62.100 0.008 0.000 1.071 375 T CB 0.727 69.606 68.868 0.018 0.000 0.985 375 T HN 0.794 nan 8.240 nan 0.000 0.537 376 E N 0.740 120.949 120.200 0.016 0.000 2.110 376 E HA -0.123 4.217 4.350 -0.017 0.000 0.193 376 E C 2.212 178.875 176.600 0.104 0.000 0.988 376 E CA 1.568 57.997 56.400 0.047 0.000 0.804 376 E CB -0.349 29.362 29.700 0.018 0.000 0.745 376 E HN 0.761 nan 8.360 nan 0.000 0.458 377 T N 0.890 115.482 114.554 0.064 0.000 2.777 377 T HA -0.113 4.227 4.350 -0.017 0.000 0.266 377 T C 2.017 176.753 174.700 0.060 0.000 1.040 377 T CA 1.160 63.294 62.100 0.056 0.000 1.141 377 T CB -0.172 68.716 68.868 0.034 0.000 0.868 377 T HN 0.237 nan 8.240 nan 0.000 0.444 378 A N 0.512 123.369 122.820 0.062 0.000 1.933 378 A HA -0.100 4.210 4.320 -0.017 0.000 0.218 378 A C 2.085 179.711 177.584 0.071 0.000 1.175 378 A CA 1.503 53.573 52.037 0.056 0.000 0.628 378 A CB -0.983 18.048 19.000 0.052 0.000 0.814 378 A HN 0.605 nan 8.150 nan 0.000 0.444 379 Y N 0.769 121.046 120.300 -0.039 0.000 2.145 379 Y HA -0.050 4.489 4.550 -0.018 0.000 0.286 379 Y C 2.435 178.321 175.900 -0.023 0.000 1.145 379 Y CA 1.506 59.575 58.100 -0.052 0.000 1.148 379 Y CB -0.751 37.669 38.460 -0.066 0.000 0.981 379 Y HN 0.226 nan 8.280 nan 0.000 0.507 380 G N 0.414 109.243 108.800 0.049 0.000 2.440 380 G HA2 -0.242 3.708 3.960 -0.017 0.000 0.218 380 G HA3 -0.242 3.708 3.960 -0.017 0.000 0.218 380 G C 1.657 176.508 174.900 -0.080 0.000 1.154 380 G CA 1.284 46.362 45.100 -0.037 0.000 0.767 380 G HN 0.458 nan 8.290 nan 0.000 0.552 381 L N -0.545 120.654 121.223 -0.040 0.000 2.056 381 L HA 0.034 4.364 4.340 -0.017 0.000 0.207 381 L C 2.672 179.508 176.870 -0.057 0.000 1.078 381 L CA 0.338 55.157 54.840 -0.035 0.000 0.749 381 L CB -0.392 41.662 42.059 -0.009 0.000 0.901 381 L HN 0.199 nan 8.230 nan 0.000 0.433 382 L N -0.015 121.163 121.223 -0.075 0.000 2.056 382 L HA -0.163 4.167 4.340 -0.017 0.000 0.207 382 L C 2.697 179.493 176.870 -0.123 0.000 1.078 382 L CA 2.379 57.175 54.840 -0.074 0.000 0.749 382 L CB -0.723 41.308 42.059 -0.047 0.000 0.901 382 L HN 0.409 nan 8.230 nan 0.000 0.433 383 T N -3.710 110.702 114.554 -0.238 0.000 3.035 383 T HA 0.047 4.386 4.350 -0.017 0.000 0.268 383 T C 1.713 176.335 174.700 -0.130 0.000 1.109 383 T CA 0.693 62.648 62.100 -0.241 0.000 1.119 383 T CB -0.491 68.101 68.868 -0.459 0.000 0.900 383 T HN 0.307 nan 8.240 nan 0.000 0.503 384 A N 0.914 123.673 122.820 -0.103 0.000 2.081 384 A HA 0.273 4.583 4.320 -0.017 0.000 0.214 384 A C 1.238 178.799 177.584 -0.038 0.000 1.158 384 A CA 0.177 52.179 52.037 -0.057 0.000 0.724 384 A CB -0.203 18.770 19.000 -0.044 0.000 0.826 384 A HN 0.480 nan 8.150 nan 0.000 0.463 385 E N 0.301 120.478 120.200 -0.039 0.000 2.130 385 E HA 0.586 4.926 4.350 -0.017 0.000 0.284 385 E C 0.763 177.351 176.600 -0.020 0.000 1.018 385 E CA 0.261 56.647 56.400 -0.024 0.000 0.817 385 E CB 1.042 30.730 29.700 -0.019 0.000 1.078 385 E HN 0.170 nan 8.360 nan 0.000 0.396 386 A N 3.485 126.296 122.820 -0.015 0.000 2.015 386 A HA -0.127 4.182 4.320 -0.017 0.000 0.219 386 A C 1.776 179.354 177.584 -0.010 0.000 1.163 386 A CA 1.561 53.591 52.037 -0.011 0.000 0.646 386 A CB -0.432 18.564 19.000 -0.007 0.000 0.806 386 A HN 0.633 nan 8.150 nan 0.000 0.448 387 S N -1.343 114.351 115.700 -0.009 0.000 2.605 387 S HA 0.596 5.055 4.470 -0.017 0.000 0.217 387 S C 0.448 175.043 174.600 -0.008 0.000 0.958 387 S CA 0.262 58.457 58.200 -0.009 0.000 0.919 387 S CB -0.308 62.887 63.200 -0.008 0.000 0.780 387 S HN 0.956 nan 8.310 nan 0.000 0.507 388 A N 1.258 124.074 122.820 -0.007 0.000 2.356 388 A HA 0.783 5.092 4.320 -0.017 0.000 0.310 388 A C -0.253 177.335 177.584 0.007 0.000 1.075 388 A CA -0.632 51.404 52.037 -0.000 0.000 0.746 388 A CB 1.633 20.634 19.000 0.002 0.000 1.221 388 A HN 0.996 nan 8.150 nan 0.000 0.443 389 V N -1.368 118.557 119.914 0.018 0.000 3.158 389 V HA 0.907 5.017 4.120 -0.017 0.000 0.311 389 V C -0.806 175.349 176.094 0.101 0.000 1.181 389 V CA -1.122 61.205 62.300 0.044 0.000 1.054 389 V CB 1.450 33.277 31.823 0.008 0.000 1.085 389 V HN 1.159 nan 8.190 nan 0.000 0.446 390 W N 0.381 121.630 121.300 -0.085 0.000 2.627 390 W HA 0.855 5.512 4.660 -0.006 0.000 0.339 390 W C 0.053 176.504 176.519 -0.114 0.000 1.058 390 W CA -0.196 57.094 57.345 -0.092 0.000 1.223 390 W CB 1.826 31.235 29.460 -0.086 0.000 1.389 390 W HN 1.077 nan 8.180 nan 0.000 0.541 391 G N 3.102 111.297 108.800 -1.009 0.000 2.566 391 G HA2 0.497 4.447 3.960 -0.017 0.000 0.311 391 G HA3 0.497 4.447 3.960 -0.017 0.000 0.311 391 G C -0.626 173.200 174.900 -1.791 0.000 1.322 391 G CA -0.740 43.699 45.100 -1.102 0.000 0.969 391 G HN 1.034 nan 8.290 nan 0.000 0.490 392 C N 1.449 119.795 119.300 -1.589 0.000 2.649 392 C HA 0.364 4.814 4.460 -0.017 0.000 0.377 392 C C 1.427 176.092 174.990 -0.543 0.000 1.321 392 C CA -0.406 57.881 59.018 -1.219 0.000 2.368 392 C CB 0.965 28.233 27.740 -0.787 0.000 2.597 392 C HN 0.698 nan 8.230 nan 0.000 0.678 393 D N 0.819 121.050 120.400 -0.281 0.000 2.149 393 D HA -0.080 4.550 4.640 -0.017 0.000 0.198 393 D C 2.242 178.474 176.300 -0.112 0.000 0.990 393 D CA 2.096 56.012 54.000 -0.141 0.000 0.839 393 D CB -0.488 40.288 40.800 -0.040 0.000 0.948 393 D HN 0.832 nan 8.370 nan 0.000 0.460 394 T N -0.212 114.291 114.554 -0.085 0.000 2.737 394 T HA -0.121 4.219 4.350 -0.017 0.000 0.265 394 T C 2.234 176.886 174.700 -0.080 0.000 1.038 394 T CA 0.941 63.012 62.100 -0.047 0.000 1.144 394 T CB -0.503 68.369 68.868 0.008 0.000 0.866 394 T HN 0.240 nan 8.240 nan 0.000 0.434 395 C N 1.248 120.471 119.300 -0.128 0.000 2.446 395 C HA 0.128 4.578 4.460 -0.017 0.000 0.279 395 C C 2.700 177.601 174.990 -0.149 0.000 1.366 395 C CA 0.295 59.231 59.018 -0.136 0.000 1.763 395 C CB -0.966 26.669 27.740 -0.174 0.000 1.929 395 C HN 0.480 nan 8.230 nan 0.000 0.509 396 M N 0.747 120.236 119.600 -0.185 0.000 2.388 396 M HA 0.147 4.617 4.480 -0.017 0.000 0.265 396 M C 1.373 177.610 176.300 -0.104 0.000 1.088 396 M CA 0.523 55.726 55.300 -0.161 0.000 1.134 396 M CB -1.445 31.035 32.600 -0.201 0.000 1.384 396 M HN 0.341 nan 8.290 nan 0.000 0.447 397 A N 0.000 122.768 122.820 -0.087 0.000 2.254 397 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 397 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 397 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486