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 1mtn_1_D DATA FIRST_RESID 301 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 301 R HA 0.000 nan 4.340 nan 0.000 0.208 301 R C 0.000 176.137 176.300 -0.271 0.000 0.893 301 R CA 0.000 55.974 56.100 -0.211 0.000 0.921 301 R CB 0.000 30.216 30.300 -0.139 0.000 0.687 302 P HA -0.066 nan 4.420 nan 0.000 0.269 302 P C 0.049 177.031 177.300 -0.531 0.000 1.200 302 P CA 0.853 63.640 63.100 -0.521 0.000 0.779 302 P CB 0.282 31.424 31.700 -0.929 0.000 0.841 303 D N 0.611 120.787 120.400 -0.374 0.000 2.349 303 D HA -0.069 4.571 4.640 -0.000 0.000 0.214 303 D C 1.240 177.473 176.300 -0.112 0.000 1.063 303 D CA 0.126 54.000 54.000 -0.210 0.000 0.847 303 D CB -0.410 40.333 40.800 -0.095 0.000 0.933 303 D HN 0.352 nan 8.370 nan 0.000 0.513 304 F N 0.464 120.425 119.950 0.017 0.000 2.365 304 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 304 F C 1.907 177.748 175.800 0.067 0.000 1.090 304 F CA -0.573 57.442 58.000 0.026 0.000 1.408 304 F CB -1.421 37.584 39.000 0.009 0.000 1.060 304 F HN -0.028 nan 8.300 nan 0.000 0.534 305 c N 1.650 120.205 118.600 -0.075 0.000 2.413 305 c HA -0.049 4.521 4.570 -0.000 0.000 0.292 305 c C 2.341 176.551 174.090 0.200 0.000 1.435 305 c CA 0.753 57.135 56.329 0.088 0.000 1.791 305 c CB -1.910 40.441 42.510 -0.265 0.000 1.784 305 c HN 0.579 nan 8.230 nan 0.000 0.548 306 L N -0.485 120.821 121.223 0.138 0.000 2.667 306 L HA 0.229 4.568 4.340 -0.000 0.000 0.232 306 L C 0.606 177.572 176.870 0.160 0.000 1.138 306 L CA 0.262 55.197 54.840 0.159 0.000 0.921 306 L CB -0.400 41.715 42.059 0.093 0.000 1.180 306 L HN 0.207 nan 8.230 nan 0.000 0.487 307 E N 2.051 122.362 120.200 0.185 0.000 2.277 307 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 307 E C -2.281 174.397 176.600 0.130 0.000 1.022 307 E CA -1.924 54.556 56.400 0.134 0.000 0.853 307 E CB 1.005 30.770 29.700 0.109 0.000 1.086 307 E HN -0.101 nan 8.360 nan 0.000 0.397 308 P HA 0.168 nan 4.420 nan 0.000 0.275 308 P C -2.416 174.783 177.300 -0.168 0.000 1.228 308 P CA -1.393 61.683 63.100 -0.041 0.000 0.786 308 P CB -0.536 31.141 31.700 -0.038 0.000 0.927 309 P HA -0.070 nan 4.420 nan 0.000 0.264 309 P C -1.145 175.964 177.300 -0.319 0.000 1.179 309 P CA 0.525 63.103 63.100 -0.870 0.000 0.763 309 P CB 0.078 30.690 31.700 -1.813 0.000 0.806 310 Y N 1.602 121.760 120.300 -0.236 0.000 2.328 310 Y HA 0.288 4.838 4.550 -0.000 0.000 0.336 310 Y C 1.187 177.260 175.900 0.289 0.000 0.960 310 Y CA -0.182 57.935 58.100 0.029 0.000 1.134 310 Y CB 1.491 39.964 38.460 0.021 0.000 1.166 310 Y HN 0.298 nan 8.280 nan 0.000 0.464 311 T N 3.657 118.061 114.554 -0.249 0.000 2.852 311 T HA 0.359 4.709 4.350 -0.000 0.000 0.256 311 T C 0.520 175.006 174.700 -0.357 0.000 1.038 311 T CA 1.279 63.311 62.100 -0.114 0.000 1.141 311 T CB -0.628 68.192 68.868 -0.081 0.000 0.869 311 T HN 1.175 nan 8.240 nan 0.000 0.439 312 G N 1.294 109.588 108.800 -0.842 0.000 2.612 312 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.686 312 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.686 312 G C -2.366 172.388 174.900 -0.244 0.000 1.274 312 G CA -0.355 44.430 45.100 -0.525 0.000 0.849 312 G HN 0.119 nan 8.290 nan 0.000 0.595 313 P HA 0.241 nan 4.420 nan 0.000 0.245 313 P C 0.960 178.209 177.300 -0.085 0.000 1.203 313 P CA 0.392 63.451 63.100 -0.068 0.000 0.792 313 P CB 0.168 31.864 31.700 -0.008 0.000 0.997 314 c N 1.473 120.001 118.600 -0.119 0.000 2.580 314 c HA 0.243 4.813 4.570 -0.000 0.000 0.371 314 c C 1.608 175.607 174.090 -0.153 0.000 1.308 314 c CA -0.292 55.956 56.329 -0.134 0.000 2.428 314 c CB 0.356 42.770 42.510 -0.160 0.000 2.529 314 c HN 0.174 nan 8.230 nan 0.000 0.657 315 K N 0.867 121.189 120.400 -0.129 0.000 2.576 315 K HA 0.299 4.619 4.320 -0.000 0.000 0.209 315 K C 0.337 176.865 176.600 -0.119 0.000 1.049 315 K CA 0.128 56.347 56.287 -0.114 0.000 1.140 315 K CB -0.033 32.419 32.500 -0.080 0.000 0.871 315 K HN 0.690 nan 8.250 nan 0.000 0.479 316 A N 1.149 123.874 122.820 -0.158 0.000 2.242 316 A HA 0.528 4.848 4.320 -0.000 0.000 0.304 316 A C -0.137 177.356 177.584 -0.151 0.000 1.100 316 A CA -0.539 51.410 52.037 -0.147 0.000 0.860 316 A CB 0.757 19.654 19.000 -0.171 0.000 1.168 316 A HN 0.199 nan 8.150 nan 0.000 0.503 317 R N 0.794 121.222 120.500 -0.120 0.000 2.335 317 R HA 0.419 4.759 4.340 -0.000 0.000 0.302 317 R C -1.483 174.753 176.300 -0.106 0.000 1.147 317 R CA 0.023 56.057 56.100 -0.110 0.000 1.111 317 R CB 0.449 30.703 30.300 -0.078 0.000 1.122 317 R HN 0.636 nan 8.270 nan 0.000 0.557 318 I N 4.512 125.001 120.570 -0.134 0.000 2.362 318 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 318 I C 0.230 176.270 176.117 -0.129 0.000 0.994 318 I CA -0.917 60.327 61.300 -0.093 0.000 1.158 318 I CB 1.992 39.959 38.000 -0.056 0.000 1.315 318 I HN 0.300 nan 8.210 nan 0.000 0.451 319 I N 6.815 127.326 120.570 -0.098 0.000 2.416 319 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 319 I C 0.290 176.326 176.117 -0.134 0.000 1.051 319 I CA -0.092 61.118 61.300 -0.150 0.000 1.375 319 I CB 0.218 38.157 38.000 -0.102 0.000 1.407 319 I HN 0.457 nan 8.210 nan 0.000 0.516 320 R N 4.714 125.048 120.500 -0.277 0.000 2.836 320 R HA 0.518 4.858 4.340 -0.000 0.000 0.269 320 R C -1.459 174.897 176.300 0.094 0.000 1.010 320 R CA -1.183 54.870 56.100 -0.079 0.000 0.930 320 R CB 1.738 31.866 30.300 -0.286 0.000 1.218 320 R HN 0.313 nan 8.270 nan 0.000 0.473 321 Y N 0.936 121.517 120.300 0.468 0.000 2.387 321 Y HA 0.558 5.108 4.550 -0.000 0.000 0.330 321 Y C 0.184 176.556 175.900 0.787 0.000 1.133 321 Y CA -0.711 57.728 58.100 0.564 0.000 1.152 321 Y CB 1.169 39.837 38.460 0.348 0.000 1.215 321 Y HN 0.479 nan 8.280 nan 0.000 0.466 322 F N 0.507 120.778 119.950 0.535 0.000 2.628 322 F HA 0.467 4.994 4.527 -0.000 0.000 0.309 322 F C -1.810 174.181 175.800 0.319 0.000 1.108 322 F CA -2.026 56.214 58.000 0.400 0.000 0.971 322 F CB 0.473 39.448 39.000 -0.041 0.000 1.279 322 F HN 0.423 nan 8.300 nan 0.000 0.441 323 Y N 4.018 124.299 120.300 -0.032 0.000 2.442 323 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 323 Y C -0.250 175.466 175.900 -0.307 0.000 1.129 323 Y CA 0.208 58.189 58.100 -0.198 0.000 1.365 323 Y CB 0.492 38.953 38.460 0.001 0.000 1.233 323 Y HN 0.811 nan 8.280 nan 0.000 0.529 324 N N 5.044 123.174 118.700 -0.949 0.000 2.564 324 N HA 0.250 4.990 4.740 -0.000 0.000 0.248 324 N C 0.108 175.181 175.510 -0.729 0.000 0.986 324 N CA 0.337 53.032 53.050 -0.591 0.000 0.921 324 N CB 1.355 39.570 38.487 -0.453 0.000 1.136 324 N HN 0.886 nan 8.380 nan 0.000 0.509 325 A N 4.092 126.707 122.820 -0.341 0.000 1.972 325 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 325 A C 2.025 179.554 177.584 -0.091 0.000 1.169 325 A CA 1.327 53.306 52.037 -0.096 0.000 0.635 325 A CB -0.085 19.062 19.000 0.245 0.000 0.810 325 A HN 0.699 nan 8.150 nan 0.000 0.446 326 K N -0.303 120.053 120.400 -0.074 0.000 1.984 326 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 326 K C 2.364 178.916 176.600 -0.080 0.000 1.046 326 K CA 1.253 57.514 56.287 -0.043 0.000 0.934 326 K CB -0.361 32.131 32.500 -0.013 0.000 0.717 326 K HN 0.399 nan 8.250 nan 0.000 0.438 327 A N -0.056 122.687 122.820 -0.128 0.000 1.902 327 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 327 A C 1.720 179.201 177.584 -0.171 0.000 1.181 327 A CA 1.886 53.840 52.037 -0.138 0.000 0.623 327 A CB -0.751 18.146 19.000 -0.171 0.000 0.818 327 A HN 0.519 nan 8.150 nan 0.000 0.443 328 G N -2.703 105.919 108.800 -0.296 0.000 2.163 328 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 328 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 328 G C -0.119 174.582 174.900 -0.331 0.000 0.991 328 G CA 0.372 45.322 45.100 -0.251 0.000 0.653 328 G HN 1.521 nan 8.290 nan 0.000 0.518 329 L N -3.274 117.641 121.223 -0.514 0.000 2.720 329 L HA 0.828 5.168 4.340 -0.000 0.000 0.261 329 L C 0.392 177.009 176.870 -0.422 0.000 1.046 329 L CA -1.617 53.011 54.840 -0.353 0.000 0.886 329 L CB 0.211 42.177 42.059 -0.155 0.000 1.493 329 L HN 0.099 nan 8.230 nan 0.000 0.407 330 c N 0.652 119.140 118.600 -0.187 0.000 2.652 330 c HA 0.635 5.205 4.570 -0.000 0.000 0.412 330 c C 0.171 174.179 174.090 -0.136 0.000 1.294 330 c CA -0.125 56.104 56.329 -0.168 0.000 2.127 330 c CB 0.116 42.640 42.510 0.024 0.000 2.691 330 c HN 0.710 nan 8.230 nan 0.000 0.615 331 Q N 0.355 119.986 119.800 -0.281 0.000 2.544 331 Q HA 0.501 4.841 4.340 -0.000 0.000 0.291 331 Q C -0.386 175.666 176.000 0.087 0.000 1.068 331 Q CA -0.410 55.333 55.803 -0.101 0.000 0.785 331 Q CB 2.244 30.884 28.738 -0.164 0.000 1.481 331 Q HN 0.830 nan 8.270 nan 0.000 0.430 332 T N -1.364 113.227 114.554 0.062 0.000 2.899 332 T HA 0.750 5.099 4.350 -0.000 0.000 0.284 332 T C -0.355 174.553 174.700 0.346 0.000 1.004 332 T CA -0.419 61.679 62.100 -0.004 0.000 1.043 332 T CB 0.569 69.289 68.868 -0.247 0.000 1.013 332 T HN 0.511 nan 8.240 nan 0.000 0.518 333 F N -0.987 118.976 119.950 0.023 0.000 2.741 333 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 333 F C -2.203 173.603 175.800 0.010 0.000 1.149 333 F CA -1.649 56.364 58.000 0.022 0.000 0.930 333 F CB 0.726 39.700 39.000 -0.042 0.000 1.312 333 F HN 0.485 nan 8.300 nan 0.000 0.450 334 V N 3.683 123.432 119.914 -0.275 0.000 2.364 334 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 334 V C -1.113 174.741 176.094 -0.400 0.000 1.036 334 V CA -0.465 61.632 62.300 -0.338 0.000 0.880 334 V CB 0.760 32.510 31.823 -0.121 0.000 0.991 334 V HN 0.746 nan 8.190 nan 0.000 0.460 335 Y N 3.672 123.596 120.300 -0.626 0.000 2.342 335 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 335 Y C 1.197 176.973 175.900 -0.207 0.000 1.067 335 Y CA -0.877 56.979 58.100 -0.407 0.000 1.128 335 Y CB 1.985 40.168 38.460 -0.461 0.000 1.200 335 Y HN 0.601 nan 8.280 nan 0.000 0.464 336 G N 2.141 110.598 108.800 -0.572 0.000 2.679 336 G HA2 0.239 4.199 3.960 -0.000 0.000 0.212 336 G HA3 0.239 4.199 3.960 -0.000 0.000 0.212 336 G C 1.084 175.576 174.900 -0.680 0.000 1.137 336 G CA 0.447 45.235 45.100 -0.521 0.000 0.787 336 G HN 1.689 nan 8.290 nan 0.000 0.534 337 G N -1.850 106.130 108.800 -1.366 0.000 2.195 337 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.224 337 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.224 337 G C 0.421 175.067 174.900 -0.423 0.000 0.990 337 G CA 0.494 45.113 45.100 -0.802 0.000 0.639 337 G HN 1.597 nan 8.290 nan 0.000 0.514 338 c N -2.373 116.010 118.600 -0.362 0.000 3.291 338 c HA 0.866 5.436 4.570 -0.000 0.000 0.316 338 c C 0.759 174.989 174.090 0.234 0.000 1.391 338 c CA -0.261 56.086 56.329 0.030 0.000 1.394 338 c CB 1.762 44.268 42.510 -0.006 0.000 1.744 338 c HN 1.120 nan 8.230 nan 0.000 0.461 339 R N -0.566 120.078 120.500 0.241 0.000 3.416 339 R HA -0.143 4.197 4.340 -0.000 0.000 0.263 339 R C 0.356 176.904 176.300 0.413 0.000 1.053 339 R CA 1.147 57.414 56.100 0.279 0.000 0.705 339 R CB -2.405 28.059 30.300 0.273 0.000 1.124 339 R HN 1.631 nan 8.270 nan 0.000 0.444 340 A N 1.025 124.050 122.820 0.343 0.000 2.483 340 A HA 0.299 4.618 4.320 -0.000 0.000 0.238 340 A C 0.841 178.432 177.584 0.012 0.000 1.070 340 A CA 0.275 52.412 52.037 0.168 0.000 0.770 340 A CB 0.526 19.431 19.000 -0.158 0.000 1.008 340 A HN 0.328 nan 8.150 nan 0.000 0.497 341 K N 0.370 120.753 120.400 -0.028 0.000 2.526 341 K HA 0.365 4.685 4.320 -0.000 0.000 0.256 341 K C 1.071 177.505 176.600 -0.278 0.000 1.035 341 K CA -0.721 55.466 56.287 -0.167 0.000 1.011 341 K CB 0.618 33.010 32.500 -0.179 0.000 1.343 341 K HN 0.651 nan 8.250 nan 0.000 0.510 342 R N 0.425 120.688 120.500 -0.395 0.000 2.127 342 R HA -0.012 4.328 4.340 -0.000 0.000 0.217 342 R C 0.573 176.435 176.300 -0.731 0.000 1.074 342 R CA 0.478 56.124 56.100 -0.756 0.000 0.991 342 R CB -0.105 29.415 30.300 -1.300 0.000 0.895 342 R HN 0.341 nan 8.270 nan 0.000 0.450 343 N N 2.078 120.616 118.700 -0.269 0.000 2.739 343 N HA -0.041 4.699 4.740 -0.000 0.000 0.266 343 N C -1.430 174.067 175.510 -0.022 0.000 1.168 343 N CA 0.199 53.297 53.050 0.080 0.000 1.055 343 N CB -0.134 38.578 38.487 0.376 0.000 1.393 343 N HN 0.090 nan 8.380 nan 0.000 0.514 344 N N 3.420 121.829 118.700 -0.486 0.000 3.261 344 N HA 0.069 4.808 4.740 -0.000 0.000 0.227 344 N C -1.857 173.374 175.510 -0.465 0.000 1.338 344 N CA -0.281 52.677 53.050 -0.155 0.000 0.833 344 N CB -0.457 37.956 38.487 -0.125 0.000 1.606 344 N HN -0.022 nan 8.380 nan 0.000 0.649 345 F N 1.340 121.438 119.950 0.247 0.000 2.497 345 F HA 0.549 5.075 4.527 -0.000 0.000 0.331 345 F C 1.795 177.733 175.800 0.230 0.000 1.060 345 F CA -0.796 57.314 58.000 0.184 0.000 0.989 345 F CB 1.300 40.386 39.000 0.144 0.000 1.245 345 F HN 0.143 nan 8.300 nan 0.000 0.486 346 K N 0.198 120.794 120.400 0.327 0.000 2.410 346 K HA 0.237 4.557 4.320 -0.000 0.000 0.200 346 K C -0.309 176.414 176.600 0.204 0.000 1.023 346 K CA 0.189 56.625 56.287 0.247 0.000 1.149 346 K CB 0.389 32.975 32.500 0.144 0.000 0.859 346 K HN 0.583 nan 8.250 nan 0.000 0.514 347 S N -1.689 114.068 115.700 0.095 0.000 2.608 347 S HA 0.340 4.810 4.470 -0.000 0.000 0.285 347 S C 0.018 174.198 174.600 -0.700 0.000 1.108 347 S CA -0.277 57.712 58.200 -0.352 0.000 0.858 347 S CB 1.188 64.309 63.200 -0.132 0.000 1.077 347 S HN 0.031 nan 8.310 nan 0.000 0.450 348 A N 2.176 124.282 122.820 -1.190 0.000 1.969 348 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 348 A C 1.817 179.175 177.584 -0.377 0.000 1.169 348 A CA 1.796 53.365 52.037 -0.781 0.000 0.635 348 A CB -0.931 17.740 19.000 -0.549 0.000 0.810 348 A HN 0.927 nan 8.150 nan 0.000 0.445 349 E N -0.116 119.912 120.200 -0.287 0.000 2.038 349 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 349 E C 1.473 177.957 176.600 -0.193 0.000 1.000 349 E CA 1.376 57.668 56.400 -0.181 0.000 0.803 349 E CB -0.113 29.516 29.700 -0.119 0.000 0.750 349 E HN 0.524 nan 8.360 nan 0.000 0.448 350 D N 0.074 120.374 120.400 -0.167 0.000 2.103 350 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 350 D C 2.038 178.055 176.300 -0.472 0.000 0.997 350 D CA 1.216 55.143 54.000 -0.122 0.000 0.833 350 D CB -0.880 39.978 40.800 0.097 0.000 0.961 350 D HN 0.254 nan 8.370 nan 0.000 0.447 351 c N 0.588 118.731 118.600 -0.763 0.000 2.403 351 c HA -0.181 4.389 4.570 -0.000 0.000 0.277 351 c C 2.594 176.275 174.090 -0.683 0.000 1.248 351 c CA 0.788 56.264 56.329 -1.421 0.000 1.762 351 c CB -0.934 41.147 42.510 -0.715 0.000 2.014 351 c HN 0.277 nan 8.230 nan 0.000 0.486 352 M N -0.233 119.150 119.600 -0.362 0.000 2.156 352 M HA -0.023 4.456 4.480 -0.000 0.000 0.264 352 M C 2.374 178.565 176.300 -0.181 0.000 1.067 352 M CA 1.368 56.550 55.300 -0.197 0.000 1.131 352 M CB -1.280 31.248 32.600 -0.120 0.000 1.368 352 M HN 0.449 nan 8.290 nan 0.000 0.416 353 R N -0.568 119.827 120.500 -0.175 0.000 2.081 353 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 353 R C 2.185 178.420 176.300 -0.108 0.000 1.131 353 R CA 1.814 57.846 56.100 -0.113 0.000 0.960 353 R CB -0.332 29.924 30.300 -0.075 0.000 0.856 353 R HN 0.352 nan 8.270 nan 0.000 0.436 354 T N -0.620 113.854 114.554 -0.133 0.000 2.770 354 T HA -0.088 4.262 4.350 -0.000 0.000 0.258 354 T C 1.676 176.309 174.700 -0.112 0.000 1.039 354 T CA 0.980 63.062 62.100 -0.031 0.000 1.143 354 T CB 0.007 68.985 68.868 0.184 0.000 0.866 354 T HN 0.317 nan 8.240 nan 0.000 0.428 355 c N 1.772 120.222 118.600 -0.250 0.000 2.906 355 c HA 0.458 5.028 4.570 -0.000 0.000 0.274 355 c C 1.668 175.337 174.090 -0.702 0.000 1.257 355 c CA -1.539 54.513 56.329 -0.463 0.000 1.695 355 c CB -1.222 41.008 42.510 -0.466 0.000 1.958 355 c HN 0.604 nan 8.230 nan 0.000 0.619 356 G N 0.327 108.908 108.800 -0.366 0.000 2.138 356 G HA2 0.357 4.317 3.960 -0.000 0.000 0.263 356 G HA3 0.357 4.317 3.960 -0.000 0.000 0.263 356 G C 1.164 175.956 174.900 -0.180 0.000 1.103 356 G CA 0.963 45.943 45.100 -0.199 0.000 1.014 356 G HN 1.090 nan 8.290 nan 0.000 0.418 357 G N 1.194 109.959 108.800 -0.059 0.000 2.179 357 G HA2 0.093 4.053 3.960 -0.000 0.000 0.260 357 G HA3 0.093 4.053 3.960 -0.000 0.000 0.260 357 G C 0.936 175.798 174.900 -0.064 0.000 0.977 357 G CA 0.807 45.912 45.100 0.008 0.000 0.641 357 G HN 1.918 nan 8.290 nan 0.000 0.533 358 A N 0.000 122.624 122.820 -0.327 0.000 2.254 358 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 358 A CA 0.000 51.871 52.037 -0.276 0.000 0.836 358 A CB 0.000 18.722 19.000 -0.463 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486