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 2dx8_1_A DATA FIRST_RESID 337 DATA SEQUENCE PVYPCGICTN EVNDDQDAIL CEASCQKWFH RICTGMTETA YGLLTAEASA DATA SEQUENCE VWGCDTCMAD 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 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P C 0.000 177.268 177.300 -0.053 0.000 1.155 337 P CA 0.000 63.084 63.100 -0.028 0.000 0.800 337 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 338 V N 0.135 120.004 119.914 -0.076 0.000 2.256 338 V HA -0.049 4.072 4.120 0.001 0.000 0.240 338 V C 0.303 176.188 176.094 -0.347 0.000 1.036 338 V CA 1.316 63.486 62.300 -0.217 0.000 1.008 338 V CB -0.474 31.199 31.823 -0.251 0.000 0.648 338 V HN 0.458 nan 8.190 nan 0.000 0.453 339 Y N 1.208 121.480 120.300 -0.047 0.000 2.721 339 Y HA 0.465 5.016 4.550 0.000 0.000 0.328 339 Y C -2.554 173.314 175.900 -0.054 0.000 1.003 339 Y CA -3.150 54.928 58.100 -0.037 0.000 1.275 339 Y CB 0.202 38.595 38.460 -0.111 0.000 1.097 339 Y HN 0.235 nan 8.280 nan 0.000 0.514 340 P HA 0.026 nan 4.420 nan 0.000 0.276 340 P C -0.011 177.265 177.300 -0.041 0.000 1.235 340 P CA -0.493 62.616 63.100 0.014 0.000 0.772 340 P CB 0.626 32.324 31.700 -0.003 0.000 0.871 341 C N 3.720 122.964 119.300 -0.094 0.000 2.596 341 C HA 0.182 4.643 4.460 0.001 0.000 0.414 341 C C 2.326 177.165 174.990 -0.251 0.000 1.396 341 C CA 0.946 59.833 59.018 -0.219 0.000 1.698 341 C CB -1.299 26.346 27.740 -0.159 0.000 2.572 341 C HN 0.879 nan 8.230 nan 0.000 0.604 342 G N 4.657 113.078 108.800 -0.632 0.000 2.450 342 G HA2 -0.123 3.838 3.960 0.001 0.000 0.220 342 G HA3 -0.123 3.838 3.960 0.001 0.000 0.220 342 G C 1.233 176.088 174.900 -0.075 0.000 1.130 342 G CA 1.156 45.935 45.100 -0.535 0.000 0.760 342 G HN 0.863 nan 8.290 nan 0.000 0.557 343 I N 0.304 120.923 120.570 0.082 0.000 2.494 343 I HA -0.040 4.130 4.170 0.001 0.000 0.250 343 I C 2.681 178.873 176.117 0.126 0.000 1.112 343 I CA 1.207 62.628 61.300 0.202 0.000 1.438 343 I CB -0.068 38.111 38.000 0.298 0.000 1.111 343 I HN 0.437 nan 8.210 nan 0.000 0.431 344 C N -1.217 118.154 119.300 0.119 0.000 3.230 344 C HA 0.311 4.771 4.460 0.001 0.000 0.300 344 C C 1.864 176.900 174.990 0.077 0.000 1.292 344 C CA 0.514 59.595 59.018 0.105 0.000 1.707 344 C CB -0.107 27.712 27.740 0.131 0.000 2.181 344 C HN 0.689 nan 8.230 nan 0.000 0.655 345 T N -1.095 113.494 114.554 0.058 0.000 6.424 345 T HA -0.200 4.150 4.350 0.001 0.000 0.279 345 T C -0.234 174.496 174.700 0.051 0.000 2.176 345 T CA 1.294 63.414 62.100 0.034 0.000 3.628 345 T CB -2.906 65.977 68.868 0.026 0.000 1.165 345 T HN 0.728 nan 8.240 nan 0.000 1.080 346 N N 2.917 121.676 118.700 0.098 0.000 2.467 346 N HA 0.365 5.105 4.740 0.001 0.000 0.262 346 N C 0.312 175.916 175.510 0.157 0.000 1.234 346 N CA 0.151 53.273 53.050 0.119 0.000 0.952 346 N CB 0.869 39.426 38.487 0.117 0.000 1.158 346 N HN 0.934 nan 8.380 nan 0.000 0.463 347 E N -0.500 119.770 120.200 0.116 0.000 2.398 347 E HA 0.155 4.505 4.350 0.001 0.000 0.263 347 E C -0.837 175.845 176.600 0.136 0.000 1.046 347 E CA -0.466 55.990 56.400 0.093 0.000 0.908 347 E CB 0.643 30.382 29.700 0.065 0.000 0.963 347 E HN 0.081 nan 8.360 nan 0.000 0.431 348 V N 4.067 123.983 119.914 0.005 0.000 2.350 348 V HA 0.185 4.305 4.120 0.001 0.000 0.276 348 V C -0.044 175.992 176.094 -0.098 0.000 1.028 348 V CA -0.826 61.409 62.300 -0.108 0.000 0.860 348 V CB 0.669 32.295 31.823 -0.327 0.000 0.990 348 V HN 0.693 nan 8.190 nan 0.000 0.453 349 N N 3.276 121.956 118.700 -0.033 0.000 2.604 349 N HA 0.340 5.080 4.740 0.001 0.000 0.297 349 N C 0.149 175.571 175.510 -0.146 0.000 1.266 349 N CA -0.618 52.378 53.050 -0.090 0.000 0.961 349 N CB 1.263 39.730 38.487 -0.034 0.000 1.166 349 N HN 0.568 nan 8.380 nan 0.000 0.601 350 D N -0.744 119.572 120.400 -0.140 0.000 2.249 350 D HA -0.094 4.547 4.640 0.001 0.000 0.205 350 D C 0.518 176.768 176.300 -0.083 0.000 0.962 350 D CA 0.655 54.564 54.000 -0.153 0.000 0.860 350 D CB -0.050 40.670 40.800 -0.133 0.000 0.955 350 D HN 0.562 nan 8.370 nan 0.000 0.505 351 D N 0.341 120.707 120.400 -0.056 0.000 2.325 351 D HA -0.057 4.583 4.640 0.001 0.000 0.225 351 D C -0.064 176.218 176.300 -0.029 0.000 1.096 351 D CA -0.015 53.965 54.000 -0.033 0.000 0.844 351 D CB -0.221 40.563 40.800 -0.027 0.000 0.925 351 D HN 0.209 nan 8.370 nan 0.000 0.513 352 Q N 0.556 120.340 119.800 -0.027 0.000 2.245 352 Q HA 0.226 4.567 4.340 0.001 0.000 0.256 352 Q C -0.885 175.095 176.000 -0.034 0.000 0.942 352 Q CA -0.902 54.894 55.803 -0.012 0.000 0.896 352 Q CB 1.389 30.172 28.738 0.076 0.000 1.272 352 Q HN -0.069 nan 8.270 nan 0.000 0.442 353 D N 2.035 122.366 120.400 -0.114 0.000 2.659 353 D HA 0.097 4.737 4.640 0.001 0.000 0.264 353 D C -0.929 175.278 176.300 -0.155 0.000 1.329 353 D CA 0.721 54.527 54.000 -0.323 0.000 0.963 353 D CB 0.077 40.513 40.800 -0.608 0.000 1.136 353 D HN 0.491 nan 8.370 nan 0.000 0.554 354 A N 3.193 126.031 122.820 0.030 0.000 2.386 354 A HA 0.744 5.064 4.320 0.001 0.000 0.311 354 A C -0.227 177.621 177.584 0.441 0.000 1.068 354 A CA -0.869 51.279 52.037 0.186 0.000 0.743 354 A CB 1.108 20.148 19.000 0.067 0.000 1.258 354 A HN 0.488 nan 8.150 nan 0.000 0.429 355 I N 0.513 121.284 120.570 0.334 0.000 2.569 355 I HA 0.641 4.812 4.170 0.001 0.000 0.296 355 I C -0.891 175.235 176.117 0.015 0.000 1.028 355 I CA -1.044 60.323 61.300 0.113 0.000 1.082 355 I CB 1.626 39.367 38.000 -0.431 0.000 1.264 355 I HN 0.531 nan 8.210 nan 0.000 0.429 356 L N 5.136 126.092 121.223 -0.446 0.000 2.357 356 L HA 0.409 4.750 4.340 0.001 0.000 0.273 356 L C -0.305 176.556 176.870 -0.016 0.000 1.080 356 L CA 0.004 54.411 54.840 -0.722 0.000 0.803 356 L CB 1.396 42.719 42.059 -1.227 0.000 1.174 356 L HN 0.899 nan 8.230 nan 0.000 0.443 357 C N 5.412 124.795 119.300 0.137 0.000 2.192 357 C HA 0.325 4.785 4.460 0.001 0.000 0.337 357 C C 1.289 176.287 174.990 0.013 0.000 1.103 357 C CA -0.433 58.707 59.018 0.203 0.000 1.581 357 C CB -1.236 26.610 27.740 0.176 0.000 2.070 357 C HN 0.970 nan 8.230 nan 0.000 0.485 358 E N 3.234 123.436 120.200 0.005 0.000 2.299 358 E HA -0.039 4.312 4.350 0.001 0.000 0.193 358 E C 2.194 178.767 176.600 -0.046 0.000 0.998 358 E CA 0.844 57.222 56.400 -0.036 0.000 0.851 358 E CB -0.009 29.675 29.700 -0.027 0.000 0.795 358 E HN 0.909 nan 8.360 nan 0.000 0.492 359 A N 1.196 123.971 122.820 -0.076 0.000 2.104 359 A HA -0.246 4.074 4.320 0.001 0.000 0.223 359 A C 1.981 179.518 177.584 -0.078 0.000 1.164 359 A CA 2.162 54.137 52.037 -0.104 0.000 0.659 359 A CB -0.149 18.738 19.000 -0.189 0.000 0.808 359 A HN 0.267 nan 8.150 nan 0.000 0.465 360 S N -4.211 111.455 115.700 -0.058 0.000 7.144 360 S HA -0.166 4.305 4.470 0.001 0.000 0.060 360 S C 1.661 176.253 174.600 -0.013 0.000 1.471 360 S CA 1.202 59.381 58.200 -0.036 0.000 1.045 360 S CB -1.018 62.157 63.200 -0.042 0.000 1.256 360 S HN 1.320 nan 8.310 nan 0.000 0.546 361 C N 4.028 123.331 119.300 0.004 0.000 2.397 361 C HA 0.024 4.484 4.460 0.001 0.000 0.282 361 C C 1.492 176.504 174.990 0.036 0.000 1.252 361 C CA 1.773 60.811 59.018 0.034 0.000 1.811 361 C CB -1.840 25.942 27.740 0.069 0.000 2.027 361 C HN 0.762 nan 8.230 nan 0.000 0.503 362 Q N -0.439 119.372 119.800 0.018 0.000 2.460 362 Q HA -0.186 4.154 4.340 0.001 0.000 0.248 362 Q C -0.234 175.751 176.000 -0.024 0.000 0.847 362 Q CA 1.598 57.386 55.803 -0.025 0.000 1.214 362 Q CB -1.705 27.031 28.738 -0.002 0.000 1.523 362 Q HN 0.842 nan 8.270 nan 0.000 0.602 363 K N -0.051 120.377 120.400 0.048 0.000 2.218 363 K HA 0.273 4.593 4.320 0.001 0.000 0.276 363 K C 0.208 176.811 176.600 0.005 0.000 1.022 363 K CA -0.192 56.111 56.287 0.026 0.000 0.946 363 K CB 0.439 32.906 32.500 -0.056 0.000 1.000 363 K HN -0.008 nan 8.250 nan 0.000 0.468 364 W N 1.681 122.957 121.300 -0.041 0.000 2.237 364 W HA 0.288 4.948 4.660 0.000 0.000 0.335 364 W C -0.250 176.096 176.519 -0.289 0.000 1.230 364 W CA -0.162 57.175 57.345 -0.014 0.000 1.253 364 W CB 0.476 29.881 29.460 -0.091 0.000 1.129 364 W HN 0.337 nan 8.180 nan 0.000 0.590 365 F N 0.066 120.145 119.950 0.215 0.000 2.569 365 F HA 0.253 4.780 4.527 0.000 0.000 0.312 365 F C -0.138 175.656 175.800 -0.009 0.000 1.109 365 F CA -1.456 56.598 58.000 0.090 0.000 0.919 365 F CB 0.984 40.089 39.000 0.175 0.000 1.211 365 F HN 0.204 nan 8.300 nan 0.000 0.446 366 H N 2.197 121.390 119.070 0.205 0.000 2.886 366 H HA 0.122 4.678 4.556 0.001 0.000 0.329 366 H C 1.491 176.852 175.328 0.055 0.000 1.044 366 H CA 0.141 56.238 56.048 0.081 0.000 1.456 366 H CB 0.946 30.730 29.762 0.037 0.000 1.464 366 H HN 0.583 nan 8.280 nan 0.000 0.573 367 R N 3.123 123.647 120.500 0.041 0.000 2.153 367 R HA -0.228 4.112 4.340 0.001 0.000 0.252 367 R C 1.340 177.630 176.300 -0.017 0.000 1.158 367 R CA 1.945 57.991 56.100 -0.091 0.000 0.975 367 R CB -0.227 29.846 30.300 -0.377 0.000 0.871 367 R HN 0.715 nan 8.270 nan 0.000 0.450 368 I N 0.298 120.875 120.570 0.011 0.000 2.202 368 I HA -0.338 3.832 4.170 0.001 0.000 0.242 368 I C 2.495 178.652 176.117 0.067 0.000 1.091 368 I CA 1.342 62.650 61.300 0.013 0.000 1.368 368 I CB -0.164 37.822 38.000 -0.023 0.000 1.058 368 I HN 0.300 nan 8.210 nan 0.000 0.410 369 C N -0.025 119.356 119.300 0.135 0.000 2.410 369 C HA -0.158 4.302 4.460 0.001 0.000 0.281 369 C C 2.917 178.018 174.990 0.185 0.000 1.318 369 C CA 1.487 60.609 59.018 0.173 0.000 1.776 369 C CB -1.820 26.075 27.740 0.259 0.000 1.942 369 C HN 0.642 nan 8.230 nan 0.000 0.508 370 T N -2.006 112.659 114.554 0.186 0.000 3.085 370 T HA 0.265 4.615 4.350 0.001 0.000 0.263 370 T C 1.565 176.340 174.700 0.126 0.000 1.127 370 T CA 1.375 63.581 62.100 0.177 0.000 1.103 370 T CB -0.358 68.610 68.868 0.165 0.000 0.921 370 T HN 1.040 nan 8.240 nan 0.000 0.510 371 G N 1.340 110.192 108.800 0.088 0.000 2.148 371 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 371 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 371 G C -0.087 174.846 174.900 0.055 0.000 0.981 371 G CA 0.381 45.520 45.100 0.064 0.000 0.670 371 G HN 0.777 nan 8.290 nan 0.000 0.528 372 M N 2.490 122.118 119.600 0.046 0.000 2.233 372 M HA 0.511 4.992 4.480 0.001 0.000 0.355 372 M C 1.152 177.471 176.300 0.031 0.000 1.191 372 M CA 0.039 55.366 55.300 0.046 0.000 1.101 372 M CB 0.824 33.440 32.600 0.026 0.000 1.592 372 M HN 0.407 nan 8.290 nan 0.000 0.461 373 T N 0.949 115.529 114.554 0.043 0.000 2.856 373 T HA 0.122 4.473 4.350 0.001 0.000 0.306 373 T C 0.800 175.538 174.700 0.064 0.000 1.062 373 T CA -0.396 61.727 62.100 0.039 0.000 1.083 373 T CB 0.774 69.665 68.868 0.038 0.000 0.984 373 T HN 0.819 nan 8.240 nan 0.000 0.542 374 E N 0.555 120.785 120.200 0.051 0.000 2.160 374 E HA -0.163 4.188 4.350 0.001 0.000 0.195 374 E C 2.366 179.036 176.600 0.117 0.000 0.991 374 E CA 1.709 58.163 56.400 0.090 0.000 0.810 374 E CB -0.249 29.479 29.700 0.047 0.000 0.742 374 E HN 0.945 nan 8.360 nan 0.000 0.466 375 T N -1.388 113.208 114.554 0.070 0.000 2.857 375 T HA 0.000 4.351 4.350 0.001 0.000 0.266 375 T C 2.037 176.764 174.700 0.046 0.000 1.048 375 T CA 0.895 63.025 62.100 0.051 0.000 1.139 375 T CB -0.120 68.768 68.868 0.033 0.000 0.874 375 T HN 0.140 nan 8.240 nan 0.000 0.455 376 A N 0.619 123.473 122.820 0.057 0.000 1.897 376 A HA 0.064 4.385 4.320 0.001 0.000 0.215 376 A C 2.177 179.780 177.584 0.033 0.000 1.181 376 A CA 1.358 53.421 52.037 0.043 0.000 0.620 376 A CB -1.230 17.802 19.000 0.053 0.000 0.821 376 A HN 0.609 nan 8.150 nan 0.000 0.443 377 Y N 0.881 121.149 120.300 -0.052 0.000 2.224 377 Y HA -0.075 4.475 4.550 0.001 0.000 0.289 377 Y C 2.277 178.144 175.900 -0.054 0.000 1.146 377 Y CA 1.607 59.658 58.100 -0.081 0.000 1.182 377 Y CB -0.556 37.858 38.460 -0.078 0.000 0.983 377 Y HN 0.203 nan 8.280 nan 0.000 0.524 378 G N -0.248 108.487 108.800 -0.107 0.000 2.494 378 G HA2 -0.117 3.843 3.960 0.001 0.000 0.216 378 G HA3 -0.117 3.843 3.960 0.001 0.000 0.216 378 G C 1.403 176.202 174.900 -0.169 0.000 1.140 378 G CA 0.589 45.589 45.100 -0.167 0.000 0.801 378 G HN 0.365 nan 8.290 nan 0.000 0.536 379 L N 0.571 121.727 121.223 -0.112 0.000 2.068 379 L HA 0.280 4.620 4.340 0.001 0.000 0.204 379 L C 2.746 179.550 176.870 -0.109 0.000 1.076 379 L CA 0.911 55.702 54.840 -0.082 0.000 0.753 379 L CB -0.938 41.097 42.059 -0.040 0.000 0.910 379 L HN 0.107 nan 8.230 nan 0.000 0.439 380 L N -0.294 120.847 121.223 -0.137 0.000 2.013 380 L HA -0.282 4.058 4.340 0.001 0.000 0.212 380 L C 2.435 179.196 176.870 -0.182 0.000 1.073 380 L CA 2.396 57.154 54.840 -0.137 0.000 0.753 380 L CB -0.837 41.122 42.059 -0.167 0.000 0.890 380 L HN 0.473 nan 8.230 nan 0.000 0.432 381 T N -3.037 111.323 114.554 -0.324 0.000 3.072 381 T HA 0.021 4.371 4.350 0.001 0.000 0.266 381 T C 1.593 176.193 174.700 -0.166 0.000 1.127 381 T CA 0.842 62.766 62.100 -0.293 0.000 1.107 381 T CB 0.101 68.673 68.868 -0.493 0.000 0.910 381 T HN 0.331 nan 8.240 nan 0.000 0.513 382 A N 0.775 123.513 122.820 -0.138 0.000 1.943 382 A HA 0.313 4.633 4.320 0.001 0.000 0.213 382 A C 1.267 178.818 177.584 -0.054 0.000 1.181 382 A CA 0.149 52.138 52.037 -0.079 0.000 0.653 382 A CB -0.306 18.655 19.000 -0.066 0.000 0.833 382 A HN 0.518 nan 8.150 nan 0.000 0.451 383 E N 0.626 120.795 120.200 -0.053 0.000 2.220 383 E HA 0.470 4.820 4.350 0.001 0.000 0.272 383 E C 0.836 177.418 176.600 -0.030 0.000 1.099 383 E CA 0.429 56.809 56.400 -0.034 0.000 0.907 383 E CB 0.820 30.504 29.700 -0.027 0.000 1.022 383 E HN 0.291 nan 8.360 nan 0.000 0.428 384 A N 3.365 126.172 122.820 -0.021 0.000 1.930 384 A HA -0.113 4.208 4.320 0.001 0.000 0.215 384 A C 1.934 179.512 177.584 -0.009 0.000 1.176 384 A CA 1.259 53.288 52.037 -0.015 0.000 0.632 384 A CB -0.444 18.550 19.000 -0.009 0.000 0.819 384 A HN 0.648 nan 8.150 nan 0.000 0.445 385 S N -0.389 115.306 115.700 -0.008 0.000 2.555 385 S HA 0.420 4.891 4.470 0.001 0.000 0.230 385 S C 0.802 175.401 174.600 -0.002 0.000 0.978 385 S CA 0.380 58.578 58.200 -0.005 0.000 0.934 385 S CB -0.580 62.617 63.200 -0.004 0.000 0.766 385 S HN 0.837 nan 8.310 nan 0.000 0.533 386 A N 1.481 124.300 122.820 -0.002 0.000 2.306 386 A HA 0.753 5.073 4.320 0.001 0.000 0.314 386 A C -0.080 177.516 177.584 0.020 0.000 1.164 386 A CA -0.468 51.574 52.037 0.008 0.000 0.822 386 A CB 1.270 20.274 19.000 0.007 0.000 1.130 386 A HN 1.136 nan 8.150 nan 0.000 0.496 387 V N -1.478 118.462 119.914 0.043 0.000 3.087 387 V HA 0.849 4.970 4.120 0.001 0.000 0.306 387 V C -1.080 175.098 176.094 0.139 0.000 1.187 387 V CA -0.888 61.455 62.300 0.072 0.000 0.999 387 V CB 1.202 33.044 31.823 0.032 0.000 1.049 387 V HN 1.210 nan 8.190 nan 0.000 0.431 388 W N 1.868 123.122 121.300 -0.077 0.000 2.799 388 W HA 0.904 5.564 4.660 0.000 0.000 0.349 388 W C -0.045 176.413 176.519 -0.102 0.000 1.100 388 W CA -0.100 57.195 57.345 -0.083 0.000 1.174 388 W CB 2.216 31.630 29.460 -0.078 0.000 1.427 388 W HN 1.135 nan 8.180 nan 0.000 0.547 389 G N 1.643 109.866 108.800 -0.962 0.000 2.620 389 G HA2 0.514 4.474 3.960 0.001 0.000 0.301 389 G HA3 0.514 4.474 3.960 0.001 0.000 0.301 389 G C -0.852 172.992 174.900 -1.760 0.000 1.347 389 G CA -0.652 43.837 45.100 -1.018 0.000 0.971 389 G HN 1.081 nan 8.290 nan 0.000 0.488 390 C N 0.544 119.009 119.300 -1.392 0.000 2.470 390 C HA 0.496 4.957 4.460 0.001 0.000 0.350 390 C C 1.530 176.144 174.990 -0.627 0.000 1.341 390 C CA -0.332 57.932 59.018 -1.257 0.000 2.440 390 C CB 1.450 28.590 27.740 -1.001 0.000 2.295 390 C HN 0.684 nan 8.230 nan 0.000 0.645 391 D N 0.105 120.268 120.400 -0.396 0.000 2.182 391 D HA -0.079 4.561 4.640 0.001 0.000 0.201 391 D C 2.227 178.440 176.300 -0.145 0.000 0.986 391 D CA 1.920 55.798 54.000 -0.203 0.000 0.847 391 D CB -0.175 40.571 40.800 -0.089 0.000 0.942 391 D HN 0.813 nan 8.370 nan 0.000 0.467 392 T N -1.076 113.407 114.554 -0.118 0.000 2.851 392 T HA -0.074 4.276 4.350 0.001 0.000 0.262 392 T C 2.111 176.760 174.700 -0.085 0.000 1.043 392 T CA 0.664 62.729 62.100 -0.058 0.000 1.140 392 T CB -0.174 68.701 68.868 0.012 0.000 0.872 392 T HN 0.232 nan 8.240 nan 0.000 0.446 393 C N 0.742 119.961 119.300 -0.136 0.000 2.464 393 C HA 0.213 4.674 4.460 0.001 0.000 0.278 393 C C 2.542 177.444 174.990 -0.147 0.000 1.375 393 C CA 0.210 59.149 59.018 -0.132 0.000 1.761 393 C CB -0.900 26.744 27.740 -0.161 0.000 1.944 393 C HN 0.442 nan 8.230 nan 0.000 0.509 394 M N 0.964 120.451 119.600 -0.189 0.000 2.447 394 M HA 0.142 4.622 4.480 0.001 0.000 0.264 394 M C 2.171 178.405 176.300 -0.110 0.000 1.095 394 M CA 0.975 56.175 55.300 -0.166 0.000 1.125 394 M CB -0.583 31.889 32.600 -0.214 0.000 1.389 394 M HN 0.315 nan 8.290 nan 0.000 0.459 395 A N -0.827 121.935 122.820 -0.096 0.000 1.930 395 A HA -0.101 4.220 4.320 0.001 0.000 0.217 395 A C 1.230 178.784 177.584 -0.050 0.000 1.175 395 A CA 1.156 53.155 52.037 -0.063 0.000 0.627 395 A CB -0.781 18.189 19.000 -0.050 0.000 0.815 395 A HN 0.439 nan 8.150 nan 0.000 0.443 396 D N 0.000 120.369 120.400 -0.052 0.000 6.856 396 D HA 0.000 4.640 4.640 0.001 0.000 0.175 396 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 396 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 396 D HN 0.000 nan 8.370 nan 0.000 0.683