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 1aal_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLV QTFVYGGcRA KRNNFKSAED DATA SEQUENCE AMRTcGGA 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 0.000 176.170 176.300 -0.216 0.000 0.893 1 R CA 0.000 55.997 56.100 -0.172 0.000 0.921 1 R CB 0.000 30.200 30.300 -0.168 0.000 0.687 2 P HA 0.103 nan 4.420 nan 0.000 0.265 2 P C -0.116 176.913 177.300 -0.452 0.000 1.193 2 P CA -0.230 62.594 63.100 -0.460 0.000 0.765 2 P CB 0.662 31.834 31.700 -0.881 0.000 0.823 3 D N 1.582 121.849 120.400 -0.221 0.000 2.218 3 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 3 D C 1.543 177.819 176.300 -0.041 0.000 0.976 3 D CA 1.111 55.053 54.000 -0.097 0.000 0.853 3 D CB -0.376 40.418 40.800 -0.009 0.000 0.939 3 D HN 0.519 nan 8.370 nan 0.000 0.481 4 F N 0.308 120.284 119.950 0.043 0.000 2.408 4 F HA -0.054 4.472 4.527 -0.000 0.000 0.300 4 F C 1.937 177.800 175.800 0.104 0.000 1.090 4 F CA -0.242 57.787 58.000 0.049 0.000 1.427 4 F CB -1.417 37.600 39.000 0.029 0.000 1.070 4 F HN -0.091 nan 8.300 nan 0.000 0.549 5 c N 1.247 119.764 118.600 -0.138 0.000 2.437 5 c HA 0.023 4.593 4.570 -0.000 0.000 0.283 5 c C 2.566 176.797 174.090 0.236 0.000 1.424 5 c CA 0.468 56.862 56.329 0.109 0.000 1.782 5 c CB -1.599 40.842 42.510 -0.114 0.000 1.833 5 c HN 0.600 nan 8.230 nan 0.000 0.532 6 L N 0.027 121.336 121.223 0.143 0.000 2.567 6 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 6 L C 0.810 177.754 176.870 0.124 0.000 1.119 6 L CA 0.453 55.373 54.840 0.134 0.000 0.871 6 L CB -0.397 41.707 42.059 0.075 0.000 1.036 6 L HN 0.278 nan 8.230 nan 0.000 0.459 7 E N 1.211 121.495 120.200 0.140 0.000 2.366 7 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 7 E C -2.097 174.530 176.600 0.046 0.000 1.051 7 E CA -2.028 54.420 56.400 0.079 0.000 0.884 7 E CB 0.417 30.161 29.700 0.073 0.000 1.006 7 E HN -0.059 nan 8.360 nan 0.000 0.417 8 P HA 0.152 nan 4.420 nan 0.000 0.272 8 P C -2.404 174.702 177.300 -0.323 0.000 1.230 8 P CA -1.095 61.906 63.100 -0.164 0.000 0.788 8 P CB -0.312 31.311 31.700 -0.128 0.000 0.949 9 P HA 0.099 nan 4.420 nan 0.000 0.275 9 P C -1.465 175.504 177.300 -0.552 0.000 1.228 9 P CA 0.086 62.543 63.100 -1.072 0.000 0.786 9 P CB 0.335 30.749 31.700 -2.143 0.000 0.927 10 Y N 1.236 121.209 120.300 -0.546 0.000 2.338 10 Y HA 0.251 4.801 4.550 -0.000 0.000 0.328 10 Y C 1.217 177.221 175.900 0.172 0.000 0.965 10 Y CA -0.165 57.849 58.100 -0.144 0.000 1.208 10 Y CB 1.131 39.538 38.460 -0.088 0.000 1.132 10 Y HN 0.268 nan 8.280 nan 0.000 0.469 11 T N 3.916 118.360 114.554 -0.183 0.000 2.777 11 T HA 0.236 4.585 4.350 -0.000 0.000 0.266 11 T C 0.824 175.310 174.700 -0.357 0.000 1.040 11 T CA 1.537 63.602 62.100 -0.058 0.000 1.141 11 T CB -0.795 68.037 68.868 -0.060 0.000 0.868 11 T HN 1.206 nan 8.240 nan 0.000 0.444 12 G N 1.267 109.459 108.800 -1.014 0.000 2.728 12 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.294 12 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.294 12 G C -2.131 172.574 174.900 -0.325 0.000 1.342 12 G CA -0.277 44.344 45.100 -0.797 0.000 0.866 12 G HN 0.188 nan 8.290 nan 0.000 0.534 13 P HA 0.202 nan 4.420 nan 0.000 0.230 13 P C 1.152 178.385 177.300 -0.113 0.000 1.168 13 P CA 0.799 63.839 63.100 -0.099 0.000 0.793 13 P CB 0.087 31.769 31.700 -0.029 0.000 0.851 14 c N 1.339 119.846 118.600 -0.155 0.000 2.705 14 c HA 0.208 4.778 4.570 -0.000 0.000 0.382 14 c C 1.768 175.758 174.090 -0.166 0.000 1.322 14 c CA -0.106 56.127 56.329 -0.159 0.000 2.290 14 c CB -0.025 42.371 42.510 -0.190 0.000 2.650 14 c HN 0.163 nan 8.230 nan 0.000 0.695 15 K N 0.592 120.913 120.400 -0.133 0.000 2.399 15 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 15 K C 0.633 177.164 176.600 -0.116 0.000 1.023 15 K CA 0.050 56.270 56.287 -0.111 0.000 1.127 15 K CB -0.296 32.157 32.500 -0.077 0.000 0.856 15 K HN 0.724 nan 8.250 nan 0.000 0.514 16 A N 1.231 123.961 122.820 -0.150 0.000 2.386 16 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 16 A C -0.199 177.301 177.584 -0.140 0.000 1.089 16 A CA -0.135 51.821 52.037 -0.136 0.000 0.790 16 A CB 0.258 19.168 19.000 -0.150 0.000 1.042 16 A HN 0.208 nan 8.150 nan 0.000 0.497 17 R N 0.302 120.738 120.500 -0.106 0.000 2.335 17 R HA 0.509 4.849 4.340 -0.000 0.000 0.302 17 R C -1.273 174.973 176.300 -0.089 0.000 1.147 17 R CA 0.250 56.295 56.100 -0.092 0.000 1.111 17 R CB 0.709 30.970 30.300 -0.066 0.000 1.122 17 R HN 0.619 nan 8.270 nan 0.000 0.557 18 I N 3.732 124.242 120.570 -0.100 0.000 2.465 18 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 18 I C -0.049 175.992 176.117 -0.127 0.000 1.014 18 I CA -0.861 60.397 61.300 -0.071 0.000 1.093 18 I CB 2.099 40.097 38.000 -0.004 0.000 1.267 18 I HN 0.363 nan 8.210 nan 0.000 0.431 19 I N 6.375 126.859 120.570 -0.143 0.000 2.371 19 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 19 I C 0.203 176.119 176.117 -0.334 0.000 1.028 19 I CA -0.352 60.794 61.300 -0.257 0.000 1.345 19 I CB 0.479 38.355 38.000 -0.207 0.000 1.407 19 I HN 0.484 nan 8.210 nan 0.000 0.501 20 R N 4.889 125.064 120.500 -0.542 0.000 2.905 20 R HA 0.556 4.896 4.340 -0.000 0.000 0.260 20 R C -1.480 174.613 176.300 -0.345 0.000 1.086 20 R CA -1.010 54.858 56.100 -0.386 0.000 0.978 20 R CB 1.988 32.041 30.300 -0.412 0.000 1.215 20 R HN 0.332 nan 8.270 nan 0.000 0.480 21 Y N 0.296 120.771 120.300 0.291 0.000 2.487 21 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 21 Y C 0.139 176.507 175.900 0.780 0.000 1.076 21 Y CA -0.740 57.633 58.100 0.455 0.000 1.115 21 Y CB 1.359 39.990 38.460 0.285 0.000 1.235 21 Y HN 0.484 nan 8.280 nan 0.000 0.468 22 F N -0.470 119.855 119.950 0.625 0.000 2.629 22 F HA 0.595 5.122 4.527 0.000 0.000 0.316 22 F C -1.952 174.093 175.800 0.408 0.000 1.081 22 F CA -2.068 56.252 58.000 0.534 0.000 0.954 22 F CB 0.955 40.080 39.000 0.209 0.000 1.337 22 F HN 0.384 nan 8.300 nan 0.000 0.474 23 Y N 2.669 123.105 120.300 0.226 0.000 2.350 23 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 23 Y C -0.217 175.669 175.900 -0.023 0.000 1.006 23 Y CA -0.692 57.397 58.100 -0.019 0.000 1.166 23 Y CB 0.588 39.089 38.460 0.069 0.000 1.168 23 Y HN 0.752 nan 8.280 nan 0.000 0.502 24 N N 5.101 123.325 118.700 -0.793 0.000 2.602 24 N HA 0.176 4.916 4.740 -0.000 0.000 0.238 24 N C 0.359 175.534 175.510 -0.559 0.000 1.084 24 N CA 0.455 53.254 53.050 -0.417 0.000 0.952 24 N CB 1.042 39.307 38.487 -0.371 0.000 1.244 24 N HN 0.895 nan 8.380 nan 0.000 0.512 25 A N 3.643 126.308 122.820 -0.259 0.000 2.067 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 25 A C 1.870 179.416 177.584 -0.063 0.000 1.158 25 A CA 1.174 53.153 52.037 -0.097 0.000 0.661 25 A CB 0.044 19.153 19.000 0.183 0.000 0.801 25 A HN 0.570 nan 8.150 nan 0.000 0.452 26 K N 0.382 120.750 120.400 -0.053 0.000 1.991 26 K HA 0.148 4.468 4.320 -0.000 0.000 0.207 26 K C 2.133 178.699 176.600 -0.057 0.000 1.045 26 K CA 1.420 57.692 56.287 -0.025 0.000 0.937 26 K CB -0.644 31.855 32.500 -0.002 0.000 0.720 26 K HN 0.299 nan 8.250 nan 0.000 0.438 27 A N 0.309 123.071 122.820 -0.095 0.000 2.067 27 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 27 A C 1.569 179.073 177.584 -0.134 0.000 1.158 27 A CA 1.190 53.165 52.037 -0.103 0.000 0.661 27 A CB -0.973 17.963 19.000 -0.108 0.000 0.801 27 A HN 0.450 nan 8.150 nan 0.000 0.452 28 G N -1.635 107.040 108.800 -0.208 0.000 2.198 28 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 28 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 28 G C -0.118 174.670 174.900 -0.186 0.000 1.042 28 G CA 0.635 45.643 45.100 -0.153 0.000 0.791 28 G HN 0.573 nan 8.290 nan 0.000 0.502 29 L N -1.327 119.673 121.223 -0.372 0.000 2.415 29 L HA 0.632 4.972 4.340 -0.000 0.000 0.256 29 L C 0.454 177.098 176.870 -0.377 0.000 1.010 29 L CA -1.508 53.183 54.840 -0.249 0.000 0.826 29 L CB 2.150 44.110 42.059 -0.166 0.000 1.405 29 L HN -0.083 nan 8.230 nan 0.000 0.410 30 V N 1.428 121.243 119.914 -0.166 0.000 2.583 30 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 30 V C -0.136 175.853 176.094 -0.175 0.000 1.051 30 V CA -0.151 62.068 62.300 -0.135 0.000 1.010 30 V CB 1.282 33.116 31.823 0.018 0.000 0.988 30 V HN 0.736 nan 8.190 nan 0.000 0.478 31 Q N 1.522 121.128 119.800 -0.324 0.000 2.605 31 Q HA 0.609 4.949 4.340 -0.000 0.000 0.296 31 Q C -0.656 175.367 176.000 0.039 0.000 1.056 31 Q CA -0.886 54.799 55.803 -0.197 0.000 0.778 31 Q CB 2.499 31.056 28.738 -0.302 0.000 1.497 31 Q HN 0.839 nan 8.270 nan 0.000 0.443 32 T N -1.343 113.303 114.554 0.154 0.000 2.945 32 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 32 T C -0.622 174.338 174.700 0.432 0.000 1.025 32 T CA -0.592 61.581 62.100 0.123 0.000 1.039 32 T CB 0.723 69.504 68.868 -0.145 0.000 1.068 32 T HN 0.505 nan 8.240 nan 0.000 0.497 33 F N -1.184 118.839 119.950 0.122 0.000 2.711 33 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 33 F C -1.807 174.009 175.800 0.026 0.000 1.141 33 F CA -1.817 56.236 58.000 0.088 0.000 0.941 33 F CB 0.718 39.729 39.000 0.018 0.000 1.349 33 F HN 0.438 nan 8.300 nan 0.000 0.464 34 V N 2.930 122.790 119.914 -0.090 0.000 2.364 34 V HA 0.211 4.331 4.120 -0.000 0.000 0.272 34 V C -1.013 174.992 176.094 -0.148 0.000 1.036 34 V CA -0.486 61.709 62.300 -0.176 0.000 0.880 34 V CB 0.466 32.264 31.823 -0.042 0.000 0.991 34 V HN 0.727 nan 8.190 nan 0.000 0.460 35 Y N 3.678 123.725 120.300 -0.423 0.000 2.320 35 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 35 Y C 1.168 176.983 175.900 -0.142 0.000 1.055 35 Y CA -1.043 56.914 58.100 -0.238 0.000 1.143 35 Y CB 1.823 40.109 38.460 -0.291 0.000 1.193 35 Y HN 0.608 nan 8.280 nan 0.000 0.477 36 G N 2.164 110.689 108.800 -0.459 0.000 2.813 36 G HA2 0.309 4.269 3.960 -0.000 0.000 0.209 36 G HA3 0.309 4.269 3.960 -0.000 0.000 0.209 36 G C 0.989 175.466 174.900 -0.705 0.000 1.150 36 G CA 0.425 45.257 45.100 -0.448 0.000 0.785 36 G HN 1.529 nan 8.290 nan 0.000 0.535 37 G N -1.639 106.313 108.800 -1.413 0.000 2.316 37 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 37 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 37 G C 0.386 174.977 174.900 -0.514 0.000 0.999 37 G CA 0.334 44.911 45.100 -0.872 0.000 0.649 37 G HN 1.455 nan 8.290 nan 0.000 0.489 38 c N -1.693 116.648 118.600 -0.432 0.000 3.090 38 c HA 0.874 5.444 4.570 -0.000 0.000 0.305 38 c C 0.738 174.923 174.090 0.158 0.000 1.292 38 c CA -0.283 56.031 56.329 -0.025 0.000 1.482 38 c CB 1.603 44.092 42.510 -0.036 0.000 1.897 38 c HN 1.032 nan 8.230 nan 0.000 0.469 39 R N 0.147 120.782 120.500 0.225 0.000 3.332 39 R HA -0.111 4.229 4.340 -0.000 0.000 0.263 39 R C 0.329 176.878 176.300 0.416 0.000 1.053 39 R CA 0.890 57.156 56.100 0.277 0.000 0.705 39 R CB -1.723 28.759 30.300 0.303 0.000 1.166 39 R HN 1.377 nan 8.270 nan 0.000 0.427 40 A N 1.247 124.267 122.820 0.334 0.000 2.407 40 A HA 0.314 4.633 4.320 -0.000 0.000 0.248 40 A C 0.703 178.320 177.584 0.056 0.000 1.082 40 A CA 0.156 52.302 52.037 0.182 0.000 0.785 40 A CB 0.515 19.443 19.000 -0.120 0.000 1.020 40 A HN 0.297 nan 8.150 nan 0.000 0.489 41 K N 0.314 120.734 120.400 0.033 0.000 2.209 41 K HA 0.297 4.617 4.320 -0.000 0.000 0.238 41 K C 0.996 177.454 176.600 -0.237 0.000 1.028 41 K CA -0.685 55.532 56.287 -0.117 0.000 0.935 41 K CB 0.717 33.143 32.500 -0.123 0.000 1.162 41 K HN 0.682 nan 8.250 nan 0.000 0.485 42 R N 0.453 120.740 120.500 -0.355 0.000 2.148 42 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 42 R C 0.689 176.656 176.300 -0.555 0.000 1.088 42 R CA 0.591 56.276 56.100 -0.691 0.000 0.985 42 R CB -0.127 29.358 30.300 -1.359 0.000 0.880 42 R HN 0.350 nan 8.270 nan 0.000 0.451 43 N N 1.947 120.566 118.700 -0.134 0.000 3.178 43 N HA -0.040 4.700 4.740 -0.000 0.000 0.300 43 N C -1.406 174.096 175.510 -0.015 0.000 1.242 43 N CA 0.126 53.262 53.050 0.144 0.000 1.192 43 N CB -0.296 38.400 38.487 0.347 0.000 1.463 43 N HN 0.077 nan 8.380 nan 0.000 0.539 44 N N 2.080 120.477 118.700 -0.505 0.000 2.572 44 N HA 0.209 4.949 4.740 -0.000 0.000 0.287 44 N C -1.908 173.319 175.510 -0.472 0.000 1.136 44 N CA -0.258 52.692 53.050 -0.167 0.000 0.900 44 N CB 0.214 38.619 38.487 -0.137 0.000 1.484 44 N HN -0.055 nan 8.380 nan 0.000 0.526 45 F N 1.371 121.476 119.950 0.258 0.000 2.577 45 F HA 0.501 5.028 4.527 0.000 0.000 0.318 45 F C 1.643 177.593 175.800 0.250 0.000 1.065 45 F CA -0.825 57.298 58.000 0.206 0.000 0.929 45 F CB 2.070 41.196 39.000 0.210 0.000 1.237 45 F HN 0.259 nan 8.300 nan 0.000 0.468 46 K N 0.095 120.709 120.400 0.356 0.000 2.365 46 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 46 K C -0.018 176.761 176.600 0.299 0.000 1.042 46 K CA 0.581 57.035 56.287 0.277 0.000 0.987 46 K CB 0.246 32.844 32.500 0.163 0.000 0.779 46 K HN 0.658 nan 8.250 nan 0.000 0.484 47 S N -2.271 113.522 115.700 0.156 0.000 2.618 47 S HA 0.527 4.997 4.470 -0.000 0.000 0.277 47 S C 0.494 174.747 174.600 -0.578 0.000 1.138 47 S CA -0.616 57.425 58.200 -0.265 0.000 0.844 47 S CB 1.784 64.906 63.200 -0.130 0.000 1.127 47 S HN -0.023 nan 8.310 nan 0.000 0.474 48 A N 0.764 122.934 122.820 -1.084 0.000 1.969 48 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 48 A C 1.761 179.141 177.584 -0.340 0.000 1.169 48 A CA 1.696 53.329 52.037 -0.674 0.000 0.635 48 A CB -1.044 17.595 19.000 -0.601 0.000 0.810 48 A HN 0.895 nan 8.150 nan 0.000 0.445 49 E N 0.267 120.306 120.200 -0.269 0.000 2.106 49 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 49 E C 1.442 177.928 176.600 -0.191 0.000 0.984 49 E CA 1.248 57.539 56.400 -0.182 0.000 0.806 49 E CB -0.111 29.511 29.700 -0.130 0.000 0.750 49 E HN 0.527 nan 8.360 nan 0.000 0.458 50 D N 0.083 120.373 120.400 -0.184 0.000 2.097 50 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 50 D C 1.896 177.852 176.300 -0.574 0.000 0.989 50 D CA 1.453 55.351 54.000 -0.170 0.000 0.827 50 D CB -0.391 40.447 40.800 0.063 0.000 0.966 50 D HN 0.190 nan 8.370 nan 0.000 0.456 51 A N 0.795 123.105 122.820 -0.851 0.000 1.865 51 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 51 A C 2.182 179.367 177.584 -0.665 0.000 1.191 51 A CA 2.189 53.398 52.037 -1.379 0.000 0.623 51 A CB -0.622 18.042 19.000 -0.559 0.000 0.826 51 A HN 0.193 nan 8.150 nan 0.000 0.444 52 M N -0.467 118.923 119.600 -0.349 0.000 2.117 52 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 52 M C 2.099 178.253 176.300 -0.242 0.000 1.065 52 M CA 1.950 57.114 55.300 -0.227 0.000 1.114 52 M CB -0.504 32.014 32.600 -0.138 0.000 1.361 52 M HN 0.446 nan 8.290 nan 0.000 0.408 53 R N -1.250 119.117 120.500 -0.222 0.000 2.091 53 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 53 R C 1.680 177.885 176.300 -0.159 0.000 1.136 53 R CA 2.139 58.144 56.100 -0.158 0.000 0.959 53 R CB -0.428 29.802 30.300 -0.115 0.000 0.856 53 R HN 0.444 nan 8.270 nan 0.000 0.437 54 T N -0.963 113.470 114.554 -0.201 0.000 2.809 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 54 T C 1.701 176.284 174.700 -0.195 0.000 1.039 54 T CA 1.170 63.212 62.100 -0.097 0.000 1.141 54 T CB -0.007 68.922 68.868 0.102 0.000 0.869 54 T HN 0.364 nan 8.240 nan 0.000 0.437 55 c N 1.149 119.539 118.600 -0.350 0.000 2.926 55 c HA 0.412 4.982 4.570 -0.000 0.000 0.272 55 c C 2.699 176.298 174.090 -0.820 0.000 1.249 55 c CA -0.609 55.380 56.329 -0.566 0.000 1.691 55 c CB -0.913 41.227 42.510 -0.615 0.000 1.983 55 c HN 0.684 nan 8.230 nan 0.000 0.615 56 G N 0.684 109.148 108.800 -0.561 0.000 2.777 56 G HA2 0.336 4.295 3.960 -0.000 0.000 0.211 56 G HA3 0.336 4.295 3.960 -0.000 0.000 0.211 56 G C 1.055 175.802 174.900 -0.255 0.000 1.149 56 G CA 0.801 45.654 45.100 -0.412 0.000 0.785 56 G HN 0.571 nan 8.290 nan 0.000 0.536 57 G N 0.545 109.213 108.800 -0.221 0.000 2.413 57 G HA2 0.387 4.347 3.960 -0.000 0.000 0.300 57 G HA3 0.387 4.347 3.960 -0.000 0.000 0.300 57 G C 0.794 175.620 174.900 -0.123 0.000 1.370 57 G CA 0.277 45.289 45.100 -0.146 0.000 1.110 57 G HN 0.621 nan 8.290 nan 0.000 0.596 58 A N 0.000 122.765 122.820 -0.091 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 58 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486