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 1igu_1_A DATA FIRST_RESID 300 DATA SEQUENCE DPDKLKKAIV QVEHDERPAR LILNRRPPAE GYAWLKYEDD GQEFEANLAD DATA SEQUENCE VKLVALIEG 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 300 D HA 0.000 nan 4.640 nan 0.000 0.175 300 D C 0.000 176.300 176.300 0.001 0.000 2.045 300 D CA 0.000 54.000 54.000 0.001 0.000 0.868 300 D CB 0.000 40.800 40.800 0.000 0.000 0.688 301 P HA 0.055 nan 4.420 nan 0.000 0.229 301 P C 0.412 177.713 177.300 0.001 0.000 1.160 301 P CA 0.433 63.534 63.100 0.001 0.000 0.777 301 P CB 0.630 32.331 31.700 0.001 0.000 0.814 302 D N -0.129 120.272 120.400 0.001 0.000 2.355 302 D HA 0.038 4.676 4.640 -0.003 0.000 0.218 302 D C 0.694 176.994 176.300 0.001 0.000 1.004 302 D CA 0.673 54.673 54.000 0.001 0.000 0.880 302 D CB 0.339 41.140 40.800 0.001 0.000 0.911 302 D HN 0.302 nan 8.370 nan 0.000 0.528 303 K N 0.592 120.993 120.400 0.001 0.000 2.123 303 K HA 0.494 4.813 4.320 -0.003 0.000 0.259 303 K C -0.305 176.296 176.600 0.001 0.000 0.960 303 K CA -0.568 55.720 56.287 0.001 0.000 0.872 303 K CB 1.983 34.484 32.500 0.000 0.000 1.079 303 K HN -0.136 nan 8.250 nan 0.000 0.440 304 L N 2.609 123.833 121.223 0.001 0.000 2.317 304 L HA 0.317 4.656 4.340 -0.003 0.000 0.281 304 L C 1.251 178.121 176.870 0.000 0.000 1.024 304 L CA -0.273 54.568 54.840 0.001 0.000 0.810 304 L CB 1.493 43.553 42.059 0.001 0.000 1.240 304 L HN 0.803 nan 8.230 nan 0.000 0.427 305 K N 3.144 123.544 120.400 -0.000 0.000 2.128 305 K HA 0.176 4.494 4.320 -0.003 0.000 0.202 305 K C 0.791 177.390 176.600 -0.002 0.000 1.050 305 K CA 0.901 57.188 56.287 -0.001 0.000 0.966 305 K CB 0.082 32.581 32.500 -0.001 0.000 0.759 305 K HN 0.603 nan 8.250 nan 0.000 0.454 306 K N -0.856 119.543 120.400 -0.001 0.000 2.385 306 K HA 0.733 5.052 4.320 -0.003 0.000 0.248 306 K C -1.274 175.326 176.600 -0.001 0.000 0.955 306 K CA -0.703 55.583 56.287 -0.002 0.000 0.816 306 K CB 2.304 34.803 32.500 -0.003 0.000 1.250 306 K HN 0.325 nan 8.250 nan 0.000 0.434 307 A N 2.159 124.978 122.820 -0.001 0.000 2.413 307 A HA 0.759 5.077 4.320 -0.003 0.000 0.307 307 A C -0.999 176.585 177.584 0.000 0.000 1.087 307 A CA -0.772 51.265 52.037 0.000 0.000 0.750 307 A CB 0.805 19.805 19.000 0.000 0.000 1.296 307 A HN 0.663 nan 8.150 nan 0.000 0.423 308 I N 1.329 121.901 120.570 0.003 0.000 2.465 308 I HA 0.403 4.571 4.170 -0.003 0.000 0.291 308 I C -0.953 175.167 176.117 0.005 0.000 1.014 308 I CA -0.863 60.439 61.300 0.004 0.000 1.093 308 I CB 2.219 40.224 38.000 0.007 0.000 1.267 308 I HN 0.292 nan 8.210 nan 0.000 0.431 309 V N 6.317 126.233 119.914 0.003 0.000 2.313 309 V HA 0.292 4.410 4.120 -0.003 0.000 0.278 309 V C -0.151 175.948 176.094 0.008 0.000 1.017 309 V CA -0.560 61.742 62.300 0.003 0.000 0.823 309 V CB 1.115 32.937 31.823 -0.002 0.000 1.010 309 V HN 0.691 nan 8.190 nan 0.000 0.443 310 Q N 3.260 123.070 119.800 0.016 0.000 2.256 310 Q HA 0.700 5.038 4.340 -0.003 0.000 0.254 310 Q C -0.393 175.627 176.000 0.034 0.000 0.916 310 Q CA -0.359 55.461 55.803 0.028 0.000 0.932 310 Q CB 2.382 31.140 28.738 0.032 0.000 1.207 310 Q HN 0.765 nan 8.270 nan 0.000 0.426 311 V N -0.885 119.058 119.914 0.049 0.000 3.156 311 V HA 0.641 4.759 4.120 -0.003 0.000 0.310 311 V C -1.069 175.088 176.094 0.105 0.000 1.234 311 V CA -1.007 61.330 62.300 0.063 0.000 1.065 311 V CB 2.395 34.249 31.823 0.051 0.000 1.088 311 V HN 0.740 nan 8.190 nan 0.000 0.451 312 E N 0.501 120.774 120.200 0.121 0.000 2.266 312 E HA 0.606 4.954 4.350 -0.003 0.000 0.268 312 E C -1.667 175.072 176.600 0.231 0.000 0.879 312 E CA -0.633 55.864 56.400 0.163 0.000 0.762 312 E CB 1.831 31.593 29.700 0.103 0.000 1.199 312 E HN 0.863 nan 8.360 nan 0.000 0.422 313 H N 2.685 121.877 119.070 0.203 0.000 3.026 313 H HA 0.101 4.656 4.556 -0.001 0.000 0.352 313 H C -1.041 174.428 175.328 0.236 0.000 1.090 313 H CA -0.415 55.772 56.048 0.231 0.000 1.268 313 H CB 1.192 31.158 29.762 0.341 0.000 1.816 313 H HN 0.557 nan 8.280 nan 0.000 0.518 314 D N 4.201 124.347 120.400 -0.424 0.000 2.701 314 D HA -0.204 4.434 4.640 -0.003 0.000 0.235 314 D C 0.149 176.403 176.300 -0.077 0.000 1.155 314 D CA 1.653 55.513 54.000 -0.232 0.000 0.649 314 D CB -0.798 39.895 40.800 -0.179 0.000 1.050 314 D HN 0.875 nan 8.370 nan 0.000 0.425 315 E N -2.185 117.997 120.200 -0.031 0.000 2.791 315 E HA -0.305 4.044 4.350 -0.003 0.000 0.271 315 E C 0.155 176.767 176.600 0.019 0.000 1.044 315 E CA 0.945 57.342 56.400 -0.005 0.000 0.814 315 E CB -0.509 29.173 29.700 -0.030 0.000 1.400 315 E HN 0.511 nan 8.360 nan 0.000 0.423 316 R N 0.258 120.810 120.500 0.086 0.000 2.750 316 R HA 0.409 4.747 4.340 -0.003 0.000 0.281 316 R C -2.610 173.837 176.300 0.246 0.000 0.972 316 R CA -2.036 54.131 56.100 0.111 0.000 0.912 316 R CB 1.673 31.966 30.300 -0.012 0.000 1.187 316 R HN -0.140 nan 8.270 nan 0.000 0.464 317 P HA 0.223 nan 4.420 nan 0.000 0.281 317 P C -1.319 176.145 177.300 0.273 0.000 1.252 317 P CA -0.021 63.197 63.100 0.196 0.000 0.778 317 P CB 1.617 33.392 31.700 0.125 0.000 0.895 318 A N 3.919 126.865 122.820 0.210 0.000 2.567 318 A HA 0.865 5.183 4.320 -0.003 0.000 0.289 318 A C -0.761 176.866 177.584 0.072 0.000 1.177 318 A CA -0.823 51.311 52.037 0.163 0.000 0.694 318 A CB 1.722 20.799 19.000 0.128 0.000 1.292 318 A HN 0.648 nan 8.150 nan 0.000 0.425 319 R N -0.001 120.509 120.500 0.017 0.000 2.771 319 R HA 0.743 5.082 4.340 -0.003 0.000 0.274 319 R C -1.380 174.884 176.300 -0.060 0.000 0.987 319 R CA -0.816 55.279 56.100 -0.007 0.000 0.908 319 R CB 0.926 31.231 30.300 0.009 0.000 1.213 319 R HN 0.537 nan 8.270 nan 0.000 0.468 320 L N 2.305 123.498 121.223 -0.051 0.000 2.485 320 L HA 0.202 4.541 4.340 -0.003 0.000 0.275 320 L C 0.195 177.041 176.870 -0.039 0.000 1.207 320 L CA -0.105 54.698 54.840 -0.061 0.000 0.855 320 L CB 0.318 42.354 42.059 -0.037 0.000 1.114 320 L HN 0.517 nan 8.230 nan 0.000 0.485 321 I N 4.227 124.781 120.570 -0.026 0.000 2.307 321 I HA 0.071 4.239 4.170 -0.003 0.000 0.287 321 I C 0.996 177.116 176.117 0.005 0.000 1.054 321 I CA -0.186 61.109 61.300 -0.009 0.000 1.218 321 I CB 0.919 38.917 38.000 -0.002 0.000 1.398 321 I HN 0.617 nan 8.210 nan 0.000 0.475 322 L N 5.117 126.336 121.223 -0.007 0.000 2.376 322 L HA -0.108 4.230 4.340 -0.003 0.000 0.219 322 L C 1.816 178.684 176.870 -0.003 0.000 1.133 322 L CA 0.618 55.457 54.840 -0.001 0.000 0.816 322 L CB -0.469 41.586 42.059 -0.005 0.000 0.933 322 L HN 0.760 nan 8.230 nan 0.000 0.449 323 N N 0.034 118.723 118.700 -0.017 0.000 2.268 323 N HA -0.010 4.728 4.740 -0.003 0.000 0.204 323 N C 0.172 175.657 175.510 -0.042 0.000 1.124 323 N CA -0.042 52.991 53.050 -0.028 0.000 0.838 323 N CB 0.244 38.709 38.487 -0.037 0.000 0.994 323 N HN 0.217 nan 8.380 nan 0.000 0.489 324 R N 0.638 121.119 120.500 -0.031 0.000 2.437 324 R HA 0.296 4.634 4.340 -0.003 0.000 0.310 324 R C -0.407 175.933 176.300 0.067 0.000 0.955 324 R CA -0.798 55.268 56.100 -0.056 0.000 0.851 324 R CB 2.223 32.395 30.300 -0.214 0.000 1.161 324 R HN 0.090 nan 8.270 nan 0.000 0.446 325 R N 4.077 124.614 120.500 0.062 0.000 2.421 325 R HA 0.112 4.450 4.340 -0.003 0.000 0.305 325 R C -2.113 174.320 176.300 0.222 0.000 1.039 325 R CA -1.094 55.068 56.100 0.104 0.000 1.003 325 R CB 0.346 30.682 30.300 0.060 0.000 0.959 325 R HN 0.290 nan 8.270 nan 0.000 0.427 326 P HA 0.083 nan 4.420 nan 0.000 0.272 326 P C -2.054 175.297 177.300 0.085 0.000 1.230 326 P CA -1.166 62.030 63.100 0.160 0.000 0.788 326 P CB 0.471 32.225 31.700 0.090 0.000 0.949 327 P HA 0.013 nan 4.420 nan 0.000 0.221 327 P C -0.076 177.164 177.300 -0.099 0.000 1.150 327 P CA 1.287 64.341 63.100 -0.076 0.000 0.800 327 P CB 0.300 31.863 31.700 -0.229 0.000 0.787 328 A N -1.136 121.637 122.820 -0.079 0.000 2.608 328 A HA 0.300 4.619 4.320 -0.003 0.000 0.292 328 A C -0.960 176.700 177.584 0.126 0.000 1.066 328 A CA -0.719 51.312 52.037 -0.010 0.000 0.676 328 A CB 0.461 19.401 19.000 -0.100 0.000 1.277 328 A HN -0.050 nan 8.150 nan 0.000 0.413 329 E N -0.085 120.178 120.200 0.104 0.000 2.529 329 E HA 0.301 4.650 4.350 -0.003 0.000 0.259 329 E C 1.280 177.969 176.600 0.148 0.000 0.966 329 E CA 1.774 58.236 56.400 0.103 0.000 0.937 329 E CB 0.133 29.870 29.700 0.062 0.000 0.923 329 E HN 2.017 nan 8.360 nan 0.000 0.468 330 G N 3.078 111.914 108.800 0.060 0.000 2.176 330 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.232 330 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.232 330 G C -0.525 174.245 174.900 -0.218 0.000 0.986 330 G CA 0.224 45.281 45.100 -0.071 0.000 0.643 330 G HN 0.517 nan 8.290 nan 0.000 0.522 331 Y N 0.374 120.634 120.300 -0.067 0.000 2.621 331 Y HA 0.803 5.353 4.550 -0.001 0.000 0.334 331 Y C 0.509 176.334 175.900 -0.126 0.000 1.074 331 Y CA -0.109 57.922 58.100 -0.115 0.000 1.149 331 Y CB 2.264 40.638 38.460 -0.143 0.000 1.302 331 Y HN 0.802 nan 8.280 nan 0.000 0.501 332 A N -0.108 122.690 122.820 -0.038 0.000 2.597 332 A HA 0.525 4.844 4.320 -0.003 0.000 0.292 332 A C -2.369 175.072 177.584 -0.239 0.000 1.057 332 A CA -0.959 51.028 52.037 -0.083 0.000 0.674 332 A CB 0.350 19.306 19.000 -0.073 0.000 1.278 332 A HN 0.716 nan 8.150 nan 0.000 0.416 333 W N 0.773 121.977 121.300 -0.160 0.000 2.287 333 W HA 0.573 5.233 4.660 -0.002 0.000 0.313 333 W C -0.262 176.038 176.519 -0.364 0.000 1.267 333 W CA 0.303 57.495 57.345 -0.254 0.000 1.201 333 W CB 1.068 30.429 29.460 -0.166 0.000 1.196 333 W HN 0.524 nan 8.180 nan 0.000 0.536 334 L N 2.897 123.860 121.223 -0.434 0.000 2.301 334 L HA 0.548 4.886 4.340 -0.003 0.000 0.264 334 L C -0.386 176.215 176.870 -0.448 0.000 1.016 334 L CA -1.398 53.089 54.840 -0.588 0.000 0.821 334 L CB 1.829 43.185 42.059 -1.171 0.000 1.346 334 L HN 0.248 nan 8.230 nan 0.000 0.429 335 K N 0.660 120.921 120.400 -0.232 0.000 2.507 335 K HA 0.399 4.717 4.320 -0.003 0.000 0.251 335 K C -1.586 175.050 176.600 0.059 0.000 0.943 335 K CA -0.595 55.679 56.287 -0.022 0.000 0.794 335 K CB 1.152 33.667 32.500 0.024 0.000 1.188 335 K HN 0.420 nan 8.250 nan 0.000 0.428 336 Y N 2.246 122.722 120.300 0.293 0.000 2.511 336 Y HA -0.050 4.497 4.550 -0.004 0.000 0.332 336 Y C 1.443 177.419 175.900 0.127 0.000 1.177 336 Y CA 0.261 58.492 58.100 0.218 0.000 1.422 336 Y CB 0.977 39.546 38.460 0.183 0.000 1.271 336 Y HN 0.709 nan 8.280 nan 0.000 0.550 337 E N 1.198 121.555 120.200 0.263 0.000 2.158 337 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 337 E C 1.356 178.033 176.600 0.128 0.000 0.982 337 E CA 1.060 57.554 56.400 0.156 0.000 0.823 337 E CB 0.071 29.842 29.700 0.119 0.000 0.766 337 E HN 0.816 nan 8.360 nan 0.000 0.468 338 D N 1.805 122.283 120.400 0.130 0.000 2.156 338 D HA -0.234 4.404 4.640 -0.003 0.000 0.190 338 D C 1.293 177.636 176.300 0.073 0.000 0.998 338 D CA 2.040 56.084 54.000 0.072 0.000 0.842 338 D CB -0.529 40.284 40.800 0.022 0.000 0.974 338 D HN 0.262 nan 8.370 nan 0.000 0.447 339 D N -2.912 117.547 120.400 0.100 0.000 2.513 339 D HA 0.271 4.909 4.640 -0.003 0.000 0.222 339 D C 1.528 177.898 176.300 0.117 0.000 1.210 339 D CA 0.191 54.243 54.000 0.086 0.000 0.825 339 D CB 0.247 41.080 40.800 0.055 0.000 1.037 339 D HN 0.495 nan 8.370 nan 0.000 0.506 340 G N 0.878 109.773 108.800 0.157 0.000 2.184 340 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.264 340 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.264 340 G C 0.118 175.122 174.900 0.174 0.000 0.975 340 G CA 0.345 45.530 45.100 0.142 0.000 0.642 340 G HN 0.670 nan 8.290 nan 0.000 0.536 341 Q N 0.898 120.846 119.800 0.247 0.000 2.289 341 Q HA 0.347 4.685 4.340 -0.003 0.000 0.273 341 Q C 0.014 176.221 176.000 0.345 0.000 1.029 341 Q CA 0.127 56.099 55.803 0.283 0.000 0.896 341 Q CB 0.271 29.203 28.738 0.324 0.000 1.182 341 Q HN 0.591 nan 8.270 nan 0.000 0.385 342 E N 4.150 124.521 120.200 0.285 0.000 2.249 342 E HA 0.421 4.769 4.350 -0.003 0.000 0.280 342 E C -0.878 176.012 176.600 0.482 0.000 1.016 342 E CA -0.348 56.229 56.400 0.297 0.000 0.830 342 E CB 0.792 30.603 29.700 0.185 0.000 1.081 342 E HN 0.516 nan 8.360 nan 0.000 0.395 343 F N -1.297 118.771 119.950 0.197 0.000 2.668 343 F HA 0.471 4.995 4.527 -0.004 0.000 0.309 343 F C -0.833 174.794 175.800 -0.289 0.000 1.117 343 F CA -1.253 56.756 58.000 0.016 0.000 0.951 343 F CB 1.138 40.091 39.000 -0.079 0.000 1.323 343 F HN 0.162 nan 8.300 nan 0.000 0.451 344 E N 1.408 121.320 120.200 -0.481 0.000 2.197 344 E HA 0.696 5.044 4.350 -0.003 0.000 0.281 344 E C -0.879 175.556 176.600 -0.274 0.000 0.995 344 E CA -0.965 54.980 56.400 -0.757 0.000 0.808 344 E CB 1.868 30.993 29.700 -0.960 0.000 1.093 344 E HN 0.858 nan 8.360 nan 0.000 0.394 345 A N 3.429 126.088 122.820 -0.268 0.000 2.539 345 A HA 0.380 4.699 4.320 -0.003 0.000 0.296 345 A C -0.957 176.563 177.584 -0.107 0.000 1.073 345 A CA -0.860 51.116 52.037 -0.102 0.000 0.700 345 A CB 1.517 20.356 19.000 -0.267 0.000 1.296 345 A HN 0.578 nan 8.150 nan 0.000 0.405 346 N N 1.268 119.842 118.700 -0.210 0.000 2.458 346 N HA 0.211 4.950 4.740 -0.003 0.000 0.270 346 N C 0.627 175.967 175.510 -0.283 0.000 1.102 346 N CA -0.228 52.460 53.050 -0.603 0.000 0.967 346 N CB 0.989 39.145 38.487 -0.551 0.000 1.078 346 N HN 0.612 nan 8.380 nan 0.000 0.471 347 L N 2.914 123.966 121.223 -0.285 0.000 2.362 347 L HA -0.108 4.230 4.340 -0.003 0.000 0.219 347 L C 2.193 179.008 176.870 -0.092 0.000 1.134 347 L CA 0.731 55.486 54.840 -0.141 0.000 0.807 347 L CB -0.231 41.755 42.059 -0.122 0.000 0.927 347 L HN 0.627 nan 8.230 nan 0.000 0.447 348 A N -0.689 122.057 122.820 -0.124 0.000 2.070 348 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 348 A C 1.498 179.066 177.584 -0.027 0.000 1.159 348 A CA 1.483 53.477 52.037 -0.072 0.000 0.656 348 A CB -0.219 18.732 19.000 -0.082 0.000 0.800 348 A HN 0.316 nan 8.150 nan 0.000 0.453 349 D N -0.593 119.807 120.400 0.000 0.000 2.388 349 D HA 0.259 4.898 4.640 -0.003 0.000 0.221 349 D C -0.458 175.935 176.300 0.155 0.000 1.133 349 D CA 0.260 54.302 54.000 0.069 0.000 0.831 349 D CB 0.613 41.485 40.800 0.120 0.000 0.962 349 D HN 0.127 nan 8.370 nan 0.000 0.502 350 V N 0.884 120.858 119.914 0.101 0.000 2.555 350 V HA 0.230 4.348 4.120 -0.003 0.000 0.302 350 V C 0.220 176.350 176.094 0.059 0.000 1.038 350 V CA -1.001 61.370 62.300 0.118 0.000 0.887 350 V CB 2.909 34.770 31.823 0.064 0.000 0.991 350 V HN -0.178 nan 8.190 nan 0.000 0.434 351 K N 3.613 124.053 120.400 0.067 0.000 2.211 351 K HA 0.488 4.806 4.320 -0.003 0.000 0.275 351 K C -1.053 175.571 176.600 0.041 0.000 1.024 351 K CA -0.743 55.570 56.287 0.043 0.000 0.887 351 K CB 1.339 33.863 32.500 0.040 0.000 1.084 351 K HN 0.467 nan 8.250 nan 0.000 0.463 352 L N 5.316 126.554 121.223 0.025 0.000 2.349 352 L HA 0.112 4.450 4.340 -0.003 0.000 0.275 352 L C 0.301 177.185 176.870 0.023 0.000 1.115 352 L CA 0.515 55.368 54.840 0.021 0.000 0.820 352 L CB 1.534 43.600 42.059 0.011 0.000 1.135 352 L HN 0.637 nan 8.230 nan 0.000 0.445 353 V N 3.409 123.339 119.914 0.026 0.000 3.058 353 V HA 0.631 4.750 4.120 -0.003 0.000 0.233 353 V C 0.274 176.381 176.094 0.021 0.000 1.255 353 V CA 0.571 62.886 62.300 0.026 0.000 1.267 353 V CB 0.381 32.224 31.823 0.035 0.000 1.049 353 V HN 0.856 nan 8.190 nan 0.000 0.486 354 A N 0.258 123.089 122.820 0.020 0.000 2.608 354 A HA 0.761 5.079 4.320 -0.003 0.000 0.292 354 A C -2.305 175.287 177.584 0.013 0.000 1.066 354 A CA -0.353 51.693 52.037 0.016 0.000 0.676 354 A CB 1.876 20.886 19.000 0.018 0.000 1.277 354 A HN 0.245 nan 8.150 nan 0.000 0.413 355 L N 2.710 123.940 121.223 0.010 0.000 2.319 355 L HA 0.847 5.185 4.340 -0.003 0.000 0.281 355 L C -0.586 176.289 176.870 0.008 0.000 1.005 355 L CA -0.451 54.394 54.840 0.008 0.000 0.828 355 L CB 0.723 42.786 42.059 0.006 0.000 1.227 355 L HN 0.774 nan 8.230 nan 0.000 0.415 356 I N 0.330 120.905 120.570 0.009 0.000 3.108 356 I HA 0.615 4.783 4.170 -0.003 0.000 0.312 356 I C -0.353 175.767 176.117 0.006 0.000 1.095 356 I CA -0.978 60.327 61.300 0.008 0.000 1.000 356 I CB 1.882 39.889 38.000 0.011 0.000 1.229 356 I HN 0.686 nan 8.210 nan 0.000 0.454 357 E N 1.413 121.617 120.200 0.006 0.000 2.376 357 E HA 0.414 4.762 4.350 -0.003 0.000 0.266 357 E C -0.061 176.542 176.600 0.004 0.000 1.009 357 E CA -0.084 56.318 56.400 0.004 0.000 0.902 357 E CB 0.950 30.652 29.700 0.004 0.000 0.972 357 E HN 0.856 nan 8.360 nan 0.000 0.439 358 G N 0.000 108.802 108.800 0.003 0.000 0.000 358 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 358 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 358 G CA 0.000 45.101 45.100 0.002 0.000 0.000 358 G HN 0.000 nan 8.290 nan 0.000 0.000