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 2ftm_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVGGGcRA 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.311 176.300 0.019 0.000 0.893 1 R CA 0.000 56.111 56.100 0.019 0.000 0.921 1 R CB 0.000 30.318 30.300 0.030 0.000 0.687 2 P HA 0.107 nan 4.420 nan 0.000 0.267 2 P C -1.224 176.100 177.300 0.040 0.000 1.209 2 P CA -0.002 63.118 63.100 0.033 0.000 0.763 2 P CB 0.486 32.211 31.700 0.042 0.000 0.816 3 D N 2.324 122.726 120.400 0.004 0.000 2.339 3 D HA 0.001 4.641 4.640 -0.000 0.000 0.256 3 D C 0.840 177.131 176.300 -0.014 0.000 1.214 3 D CA -0.475 53.484 54.000 -0.068 0.000 0.877 3 D CB 0.304 41.044 40.800 -0.100 0.000 1.111 3 D HN 0.293 nan 8.370 nan 0.000 0.478 4 F N 1.846 121.827 119.950 0.051 0.000 2.408 4 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 4 F C 1.856 177.723 175.800 0.113 0.000 1.090 4 F CA -0.082 57.955 58.000 0.060 0.000 1.427 4 F CB -1.100 37.927 39.000 0.045 0.000 1.070 4 F HN 0.279 nan 8.300 nan 0.000 0.549 5 c N 1.231 119.746 118.600 -0.140 0.000 2.456 5 c HA 0.074 4.644 4.570 -0.000 0.000 0.279 5 c C 2.473 176.713 174.090 0.250 0.000 1.427 5 c CA 0.398 56.777 56.329 0.082 0.000 1.778 5 c CB -1.502 40.905 42.510 -0.172 0.000 1.842 5 c HN 0.587 nan 8.230 nan 0.000 0.531 6 L N 0.053 121.368 121.223 0.153 0.000 2.607 6 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 6 L C 0.571 177.519 176.870 0.130 0.000 1.123 6 L CA 0.362 55.294 54.840 0.154 0.000 0.890 6 L CB -0.375 41.739 42.059 0.093 0.000 1.103 6 L HN 0.277 nan 8.230 nan 0.000 0.468 7 E N 1.433 121.719 120.200 0.143 0.000 2.331 7 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 7 E C -2.138 174.499 176.600 0.063 0.000 1.036 7 E CA -1.969 54.486 56.400 0.091 0.000 0.864 7 E CB 0.610 30.363 29.700 0.089 0.000 1.035 7 E HN -0.067 nan 8.360 nan 0.000 0.408 8 P HA 0.073 nan 4.420 nan 0.000 0.269 8 P C -2.324 174.832 177.300 -0.241 0.000 1.215 8 P CA -0.836 62.201 63.100 -0.106 0.000 0.780 8 P CB -0.201 31.449 31.700 -0.084 0.000 0.898 9 P HA -0.016 nan 4.420 nan 0.000 0.268 9 P C -1.352 175.696 177.300 -0.420 0.000 1.204 9 P CA 0.377 62.904 63.100 -0.956 0.000 0.768 9 P CB 0.255 30.736 31.700 -2.032 0.000 0.842 10 Y N 1.843 121.942 120.300 -0.335 0.000 2.388 10 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 10 Y C 1.337 177.330 175.900 0.156 0.000 0.963 10 Y CA -0.210 57.853 58.100 -0.062 0.000 1.240 10 Y CB 1.136 39.572 38.460 -0.040 0.000 1.118 10 Y HN 0.273 nan 8.280 nan 0.000 0.484 11 T N 3.831 118.278 114.554 -0.178 0.000 2.777 11 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 11 T C 0.774 175.221 174.700 -0.422 0.000 1.040 11 T CA 1.507 63.522 62.100 -0.143 0.000 1.141 11 T CB -0.659 68.144 68.868 -0.109 0.000 0.868 11 T HN 1.122 nan 8.240 nan 0.000 0.444 12 G N 1.230 109.455 108.800 -0.958 0.000 2.756 12 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.678 12 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.678 12 G C -1.986 172.716 174.900 -0.330 0.000 1.349 12 G CA -0.289 44.329 45.100 -0.803 0.000 0.847 12 G HN 0.154 nan 8.290 nan 0.000 0.548 13 P HA 0.124 nan 4.420 nan 0.000 0.224 13 P C 1.099 178.363 177.300 -0.061 0.000 1.157 13 P CA 0.881 63.937 63.100 -0.073 0.000 0.799 13 P CB 0.045 31.737 31.700 -0.013 0.000 0.809 14 c N 1.353 119.917 118.600 -0.061 0.000 2.689 14 c HA 0.153 4.723 4.570 -0.000 0.000 0.409 14 c C 1.554 175.609 174.090 -0.059 0.000 1.293 14 c CA -0.122 56.178 56.329 -0.048 0.000 2.136 14 c CB -0.332 42.155 42.510 -0.038 0.000 2.719 14 c HN 0.215 nan 8.230 nan 0.000 0.644 15 K N 1.281 121.653 120.400 -0.046 0.000 2.811 15 K HA 0.348 4.667 4.320 -0.000 0.000 0.217 15 K C 0.382 176.954 176.600 -0.047 0.000 1.115 15 K CA -0.079 56.180 56.287 -0.047 0.000 1.179 15 K CB 0.196 32.674 32.500 -0.037 0.000 0.994 15 K HN 0.742 nan 8.250 nan 0.000 0.464 16 A N 1.203 123.990 122.820 -0.054 0.000 2.257 16 A HA 0.426 4.746 4.320 -0.000 0.000 0.289 16 A C 0.004 177.547 177.584 -0.069 0.000 1.095 16 A CA -0.497 51.507 52.037 -0.054 0.000 0.836 16 A CB 0.583 19.551 19.000 -0.053 0.000 1.111 16 A HN 0.239 nan 8.150 nan 0.000 0.497 17 R N 1.359 121.819 120.500 -0.067 0.000 2.564 17 R HA 0.381 4.721 4.340 -0.000 0.000 0.282 17 R C -1.635 174.610 176.300 -0.092 0.000 1.573 17 R CA -0.102 55.950 56.100 -0.080 0.000 1.588 17 R CB -0.367 29.897 30.300 -0.060 0.000 1.154 17 R HN 0.687 nan 8.270 nan 0.000 0.606 18 I N 4.213 124.710 120.570 -0.122 0.000 2.331 18 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 18 I C 0.682 176.681 176.117 -0.196 0.000 0.998 18 I CA -0.707 60.517 61.300 -0.127 0.000 1.267 18 I CB 1.735 39.667 38.000 -0.113 0.000 1.386 18 I HN 0.229 nan 8.210 nan 0.000 0.476 19 I N 7.140 127.616 120.570 -0.156 0.000 2.379 19 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 19 I C 0.393 176.379 176.117 -0.218 0.000 1.063 19 I CA -0.095 61.081 61.300 -0.206 0.000 1.351 19 I CB -0.075 37.841 38.000 -0.140 0.000 1.410 19 I HN 0.506 nan 8.210 nan 0.000 0.505 20 R N 5.052 125.323 120.500 -0.382 0.000 2.939 20 R HA 0.580 4.920 4.340 -0.000 0.000 0.254 20 R C -1.328 174.938 176.300 -0.056 0.000 1.123 20 R CA -1.112 54.866 56.100 -0.205 0.000 1.020 20 R CB 1.498 31.568 30.300 -0.384 0.000 1.206 20 R HN 0.299 nan 8.270 nan 0.000 0.491 21 Y N 0.234 120.778 120.300 0.408 0.000 2.468 21 Y HA 0.500 5.050 4.550 -0.000 0.000 0.342 21 Y C -0.057 176.357 175.900 0.856 0.000 1.021 21 Y CA -0.802 57.639 58.100 0.568 0.000 1.079 21 Y CB 1.566 40.244 38.460 0.364 0.000 1.226 21 Y HN 0.495 nan 8.280 nan 0.000 0.460 22 F N 0.386 120.716 119.950 0.633 0.000 2.599 22 F HA 0.558 5.084 4.527 -0.000 0.000 0.311 22 F C -1.857 174.162 175.800 0.365 0.000 1.076 22 F CA -1.823 56.441 58.000 0.439 0.000 0.937 22 F CB 1.093 40.060 39.000 -0.055 0.000 1.282 22 F HN 0.452 nan 8.300 nan 0.000 0.460 23 Y N 3.406 123.826 120.300 0.199 0.000 2.393 23 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 23 Y C -0.292 175.557 175.900 -0.085 0.000 1.029 23 Y CA -0.249 57.834 58.100 -0.028 0.000 1.239 23 Y CB 0.471 38.978 38.460 0.078 0.000 1.170 23 Y HN 0.774 nan 8.280 nan 0.000 0.515 24 N N 5.212 123.369 118.700 -0.904 0.000 2.589 24 N HA 0.210 4.950 4.740 -0.000 0.000 0.232 24 N C 0.391 175.468 175.510 -0.720 0.000 1.015 24 N CA 0.359 53.071 53.050 -0.563 0.000 0.931 24 N CB 1.161 39.358 38.487 -0.483 0.000 1.150 24 N HN 0.888 nan 8.380 nan 0.000 0.512 25 A N 3.784 126.331 122.820 -0.455 0.000 1.978 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 25 A C 2.236 179.742 177.584 -0.130 0.000 1.170 25 A CA 2.237 54.140 52.037 -0.224 0.000 0.636 25 A CB -0.680 18.370 19.000 0.083 0.000 0.810 25 A HN 0.686 nan 8.150 nan 0.000 0.448 26 K N -0.661 119.679 120.400 -0.100 0.000 2.057 26 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 26 K C 2.213 178.768 176.600 -0.074 0.000 1.050 26 K CA 1.863 58.118 56.287 -0.054 0.000 0.935 26 K CB -1.130 31.357 32.500 -0.022 0.000 0.715 26 K HN 0.931 nan 8.250 nan 0.000 0.439 27 A N -1.039 121.704 122.820 -0.128 0.000 2.147 27 A HA 0.457 4.777 4.320 -0.000 0.000 0.211 27 A C 2.041 179.545 177.584 -0.133 0.000 1.160 27 A CA 1.155 53.122 52.037 -0.116 0.000 0.781 27 A CB -0.374 18.552 19.000 -0.123 0.000 0.842 27 A HN 1.618 nan 8.150 nan 0.000 0.475 28 G N -0.894 107.780 108.800 -0.210 0.000 2.198 28 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.257 28 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.257 28 G C -0.202 174.633 174.900 -0.108 0.000 1.042 28 G CA 0.715 45.740 45.100 -0.125 0.000 0.791 28 G HN 1.570 nan 8.290 nan 0.000 0.502 29 L N -4.309 116.739 121.223 -0.292 0.000 2.671 29 L HA 0.797 5.137 4.340 -0.000 0.000 0.259 29 L C 0.128 176.848 176.870 -0.249 0.000 1.021 29 L CA -1.935 52.816 54.840 -0.147 0.000 0.871 29 L CB 0.353 42.364 42.059 -0.080 0.000 1.472 29 L HN 0.106 nan 8.230 nan 0.000 0.410 30 c N 1.245 119.815 118.600 -0.051 0.000 2.576 30 c HA 0.659 5.229 4.570 -0.000 0.000 0.401 30 c C 0.421 174.499 174.090 -0.020 0.000 1.314 30 c CA 0.151 56.469 56.329 -0.018 0.000 1.855 30 c CB -0.078 42.488 42.510 0.094 0.000 2.537 30 c HN 0.863 nan 8.230 nan 0.000 0.578 31 Q N 1.923 121.576 119.800 -0.245 0.000 2.399 31 Q HA 0.590 4.930 4.340 -0.000 0.000 0.276 31 Q C -0.082 175.923 176.000 0.010 0.000 1.098 31 Q CA -0.378 55.316 55.803 -0.183 0.000 0.827 31 Q CB 1.698 30.184 28.738 -0.420 0.000 1.386 31 Q HN 0.791 nan 8.270 nan 0.000 0.443 32 T N -0.098 114.455 114.554 -0.001 0.000 2.913 32 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 32 T C -0.345 174.564 174.700 0.347 0.000 1.008 32 T CA -0.456 61.598 62.100 -0.076 0.000 1.067 32 T CB 0.519 69.227 68.868 -0.266 0.000 0.996 32 T HN 0.513 nan 8.240 nan 0.000 0.513 33 F N -0.948 119.031 119.950 0.049 0.000 2.779 33 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 33 F C -1.917 173.867 175.800 -0.026 0.000 1.164 33 F CA -1.773 56.248 58.000 0.035 0.000 0.924 33 F CB 0.667 39.660 39.000 -0.010 0.000 1.348 33 F HN 0.445 nan 8.300 nan 0.000 0.467 34 V N 2.104 121.907 119.914 -0.185 0.000 2.406 34 V HA 0.633 4.753 4.120 -0.000 0.000 0.272 34 V C 0.523 176.343 176.094 -0.457 0.000 1.043 34 V CA -0.043 62.067 62.300 -0.316 0.000 0.915 34 V CB 0.705 32.457 31.823 -0.118 0.000 0.988 34 V HN 1.083 nan 8.190 nan 0.000 0.466 35 G N 3.013 111.479 108.800 -0.558 0.000 2.332 35 G HA2 0.476 4.436 3.960 -0.000 0.000 0.310 35 G HA3 0.476 4.436 3.960 -0.000 0.000 0.310 35 G C 0.918 175.703 174.900 -0.192 0.000 1.123 35 G CA 0.074 44.950 45.100 -0.373 0.000 0.873 35 G HN 0.916 nan 8.290 nan 0.000 0.460 36 G N 0.230 108.949 108.800 -0.134 0.000 2.650 36 G HA2 0.346 4.306 3.960 -0.000 0.000 0.214 36 G HA3 0.346 4.306 3.960 -0.000 0.000 0.214 36 G C 1.286 176.139 174.900 -0.078 0.000 1.136 36 G CA 0.704 45.739 45.100 -0.107 0.000 0.789 36 G HN 1.940 nan 8.290 nan 0.000 0.536 37 G N -1.875 106.884 108.800 -0.068 0.000 2.201 37 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 37 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 37 G C 0.355 175.241 174.900 -0.022 0.000 0.994 37 G CA 0.375 45.448 45.100 -0.044 0.000 0.644 37 G HN 1.608 nan 8.290 nan 0.000 0.508 38 c N -2.387 116.204 118.600 -0.014 0.000 3.288 38 c HA 0.824 5.394 4.570 -0.000 0.000 0.318 38 c C 0.873 174.993 174.090 0.049 0.000 1.356 38 c CA -0.108 56.227 56.329 0.010 0.000 1.359 38 c CB 1.310 43.824 42.510 0.006 0.000 1.688 38 c HN 1.120 nan 8.230 nan 0.000 0.467 39 R N -0.108 120.433 120.500 0.068 0.000 3.516 39 R HA -0.131 4.209 4.340 -0.000 0.000 0.271 39 R C 0.467 176.885 176.300 0.197 0.000 1.098 39 R CA 0.872 57.047 56.100 0.124 0.000 0.732 39 R CB -1.994 28.416 30.300 0.184 0.000 1.152 39 R HN 1.418 nan 8.270 nan 0.000 0.455 40 A N 1.255 124.148 122.820 0.121 0.000 2.462 40 A HA 0.254 4.574 4.320 -0.000 0.000 0.243 40 A C 0.691 178.318 177.584 0.071 0.000 1.076 40 A CA 0.204 52.324 52.037 0.138 0.000 0.773 40 A CB 0.448 19.486 19.000 0.062 0.000 1.010 40 A HN 0.276 nan 8.150 nan 0.000 0.493 41 K N 0.672 121.125 120.400 0.087 0.000 2.209 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.238 41 K C 0.934 177.458 176.600 -0.127 0.000 1.028 41 K CA -0.701 55.558 56.287 -0.048 0.000 0.935 41 K CB 0.694 33.161 32.500 -0.055 0.000 1.162 41 K HN 0.669 nan 8.250 nan 0.000 0.485 42 R N 0.492 120.843 120.500 -0.248 0.000 2.189 42 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 42 R C 0.700 176.790 176.300 -0.350 0.000 1.074 42 R CA 0.553 56.360 56.100 -0.489 0.000 0.991 42 R CB -0.154 29.456 30.300 -1.150 0.000 0.883 42 R HN 0.357 nan 8.270 nan 0.000 0.457 43 N N 1.859 120.559 118.700 0.000 0.000 3.303 43 N HA -0.036 4.704 4.740 -0.000 0.000 0.304 43 N C -1.379 174.167 175.510 0.059 0.000 1.302 43 N CA 0.048 53.216 53.050 0.197 0.000 1.213 43 N CB -0.239 38.471 38.487 0.371 0.000 1.481 43 N HN 0.055 nan 8.380 nan 0.000 0.546 44 N N 2.024 120.519 118.700 -0.342 0.000 2.599 44 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 44 N C -1.864 173.452 175.510 -0.324 0.000 1.160 44 N CA -0.236 52.840 53.050 0.043 0.000 0.869 44 N CB 0.159 38.746 38.487 0.166 0.000 1.448 44 N HN -0.036 nan 8.380 nan 0.000 0.535 45 F N 1.455 121.633 119.950 0.380 0.000 2.561 45 F HA 0.498 5.025 4.527 -0.000 0.000 0.321 45 F C 1.695 177.659 175.800 0.273 0.000 1.065 45 F CA -0.803 57.361 58.000 0.274 0.000 0.934 45 F CB 1.961 41.112 39.000 0.252 0.000 1.215 45 F HN 0.212 nan 8.300 nan 0.000 0.471 46 K N 0.157 120.776 120.400 0.364 0.000 2.296 46 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 46 K C 0.130 176.897 176.600 0.277 0.000 1.048 46 K CA 0.745 57.188 56.287 0.260 0.000 0.966 46 K CB 0.122 32.716 32.500 0.157 0.000 0.754 46 K HN 0.633 nan 8.250 nan 0.000 0.466 47 S N -1.934 113.872 115.700 0.177 0.000 2.607 47 S HA 0.557 5.027 4.470 -0.000 0.000 0.273 47 S C 0.524 174.760 174.600 -0.606 0.000 1.148 47 S CA -0.564 57.531 58.200 -0.175 0.000 0.833 47 S CB 1.779 64.919 63.200 -0.099 0.000 1.130 47 S HN -0.025 nan 8.310 nan 0.000 0.470 48 A N 0.859 123.014 122.820 -1.109 0.000 1.933 48 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 48 A C 1.785 179.135 177.584 -0.391 0.000 1.175 48 A CA 1.861 53.382 52.037 -0.860 0.000 0.628 48 A CB -1.155 17.467 19.000 -0.631 0.000 0.814 48 A HN 0.873 nan 8.150 nan 0.000 0.444 49 E N 0.551 120.580 120.200 -0.286 0.000 2.051 49 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 49 E C 1.565 178.053 176.600 -0.186 0.000 0.991 49 E CA 1.446 57.737 56.400 -0.182 0.000 0.799 49 E CB -0.257 29.371 29.700 -0.119 0.000 0.748 49 E HN 0.548 nan 8.360 nan 0.000 0.449 50 D N -0.438 119.862 120.400 -0.167 0.000 2.117 50 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 50 D C 1.990 177.988 176.300 -0.504 0.000 0.987 50 D CA 0.939 54.852 54.000 -0.146 0.000 0.829 50 D CB -0.621 40.229 40.800 0.083 0.000 0.961 50 D HN 0.240 nan 8.370 nan 0.000 0.460 51 c N 0.442 118.620 118.600 -0.703 0.000 2.432 51 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 51 c C 2.709 176.432 174.090 -0.612 0.000 1.249 51 c CA 0.629 56.257 56.329 -1.168 0.000 1.725 51 c CB -1.069 41.177 42.510 -0.440 0.000 2.028 51 c HN 0.285 nan 8.230 nan 0.000 0.477 52 M N -0.168 119.229 119.600 -0.339 0.000 2.159 52 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 52 M C 2.542 178.710 176.300 -0.220 0.000 1.063 52 M CA 1.788 56.958 55.300 -0.216 0.000 1.110 52 M CB -0.689 31.825 32.600 -0.143 0.000 1.374 52 M HN 0.439 nan 8.290 nan 0.000 0.411 53 R N -0.137 120.235 120.500 -0.212 0.000 2.081 53 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 53 R C 1.787 178.001 176.300 -0.144 0.000 1.131 53 R CA 1.879 57.890 56.100 -0.147 0.000 0.960 53 R CB -0.103 30.135 30.300 -0.104 0.000 0.856 53 R HN 0.284 nan 8.270 nan 0.000 0.436 54 T N -1.198 113.237 114.554 -0.198 0.000 2.937 54 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 54 T C 1.504 176.107 174.700 -0.161 0.000 1.051 54 T CA 0.944 62.991 62.100 -0.088 0.000 1.141 54 T CB 0.146 69.070 68.868 0.094 0.000 0.879 54 T HN 0.341 nan 8.240 nan 0.000 0.459 55 c N 1.402 119.817 118.600 -0.308 0.000 3.336 55 c HA 0.487 5.056 4.570 -0.000 0.000 0.291 55 c C 1.661 175.295 174.090 -0.760 0.000 1.363 55 c CA -1.502 54.537 56.329 -0.483 0.000 1.737 55 c CB -0.852 41.429 42.510 -0.380 0.000 2.274 55 c HN 0.585 nan 8.230 nan 0.000 0.663 56 G N 0.204 108.728 108.800 -0.461 0.000 2.265 56 G HA2 0.368 4.328 3.960 -0.000 0.000 0.240 56 G HA3 0.368 4.328 3.960 -0.000 0.000 0.240 56 G C 1.118 175.829 174.900 -0.315 0.000 1.270 56 G CA 0.993 45.890 45.100 -0.339 0.000 0.901 56 G HN 1.196 nan 8.290 nan 0.000 0.507 57 G N 0.581 109.250 108.800 -0.219 0.000 2.159 57 G HA2 0.120 4.080 3.960 -0.000 0.000 0.256 57 G HA3 0.120 4.080 3.960 -0.000 0.000 0.256 57 G C 0.823 175.636 174.900 -0.144 0.000 0.977 57 G CA 0.822 45.853 45.100 -0.116 0.000 0.652 57 G HN 1.879 nan 8.290 nan 0.000 0.531 58 A N 0.000 122.616 122.820 -0.340 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 58 A CB 0.000 18.758 19.000 -0.404 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486