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 1bth_1_Q DATA FIRST_RESID 1 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.173 176.300 -0.211 0.000 0.893 1 R CA 0.000 55.987 56.100 -0.189 0.000 0.921 1 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 2 P HA 0.080 nan 4.420 nan 0.000 0.269 2 P C 0.234 177.301 177.300 -0.389 0.000 1.209 2 P CA -0.076 62.786 63.100 -0.398 0.000 0.776 2 P CB 0.754 32.010 31.700 -0.740 0.000 0.876 3 D N 0.996 121.294 120.400 -0.170 0.000 2.158 3 D HA -0.181 4.459 4.640 0.000 0.000 0.197 3 D C 1.427 177.738 176.300 0.018 0.000 0.995 3 D CA 1.260 55.233 54.000 -0.046 0.000 0.846 3 D CB -0.402 40.416 40.800 0.028 0.000 0.941 3 D HN 0.506 nan 8.370 nan 0.000 0.456 4 F N -0.670 119.308 119.950 0.048 0.000 2.494 4 F HA -0.025 4.502 4.527 0.000 0.000 0.298 4 F C 1.958 177.819 175.800 0.102 0.000 1.106 4 F CA 0.013 58.042 58.000 0.048 0.000 1.452 4 F CB -1.282 37.731 39.000 0.021 0.000 1.085 4 F HN -0.047 nan 8.300 nan 0.000 0.569 5 c N 0.907 119.485 118.600 -0.037 0.000 2.500 5 c HA 0.086 4.656 4.570 0.000 0.000 0.273 5 c C 2.557 176.808 174.090 0.269 0.000 1.428 5 c CA -0.049 56.393 56.329 0.188 0.000 1.766 5 c CB -1.159 41.358 42.510 0.010 0.000 1.817 5 c HN 0.522 nan 8.230 nan 0.000 0.543 6 L N 1.398 122.712 121.223 0.152 0.000 2.446 6 L HA 0.089 4.429 4.340 0.000 0.000 0.219 6 L C 1.404 178.336 176.870 0.103 0.000 1.116 6 L CA 0.996 55.907 54.840 0.118 0.000 0.844 6 L CB -1.252 40.850 42.059 0.072 0.000 0.970 6 L HN 0.611 nan 8.230 nan 0.000 0.457 7 E N 1.594 121.869 120.200 0.125 0.000 2.338 7 E HA 0.216 4.566 4.350 0.000 0.000 0.272 7 E C -2.349 174.286 176.600 0.059 0.000 1.029 7 E CA -1.963 54.486 56.400 0.082 0.000 0.872 7 E CB 0.553 30.300 29.700 0.078 0.000 1.015 7 E HN 0.018 nan 8.360 nan 0.000 0.417 8 P HA 0.070 nan 4.420 nan 0.000 0.270 8 P C -2.333 174.840 177.300 -0.211 0.000 1.223 8 P CA -0.853 62.196 63.100 -0.085 0.000 0.785 8 P CB -0.091 31.574 31.700 -0.058 0.000 0.923 9 P HA 0.012 nan 4.420 nan 0.000 0.269 9 P C -1.435 175.753 177.300 -0.187 0.000 1.209 9 P CA 0.381 62.969 63.100 -0.854 0.000 0.776 9 P CB 0.281 30.889 31.700 -1.820 0.000 0.876 10 Y N 1.000 121.276 120.300 -0.040 0.000 2.326 10 Y HA 0.248 4.798 4.550 0.000 0.000 0.329 10 Y C 1.175 177.310 175.900 0.391 0.000 0.973 10 Y CA -0.145 58.045 58.100 0.150 0.000 1.162 10 Y CB 1.469 39.979 38.460 0.082 0.000 1.147 10 Y HN 0.261 nan 8.280 nan 0.000 0.456 11 T N 3.510 118.024 114.554 -0.067 0.000 2.851 11 T HA 0.322 4.673 4.350 0.000 0.000 0.262 11 T C 0.718 175.242 174.700 -0.292 0.000 1.043 11 T CA 1.251 63.300 62.100 -0.085 0.000 1.140 11 T CB -0.665 68.126 68.868 -0.130 0.000 0.872 11 T HN 1.172 nan 8.240 nan 0.000 0.446 12 G N 1.526 109.851 108.800 -0.792 0.000 2.757 12 G HA2 -0.115 3.845 3.960 0.000 0.000 0.638 12 G HA3 -0.115 3.845 3.960 0.000 0.000 0.638 12 G C -2.020 172.693 174.900 -0.311 0.000 1.344 12 G CA -0.270 44.448 45.100 -0.636 0.000 0.855 12 G HN 0.165 nan 8.290 nan 0.000 0.537 13 P HA 0.139 nan 4.420 nan 0.000 0.224 13 P C 1.111 178.343 177.300 -0.114 0.000 1.157 13 P CA 0.867 63.905 63.100 -0.104 0.000 0.799 13 P CB 0.040 31.716 31.700 -0.039 0.000 0.809 14 c N 1.978 120.494 118.600 -0.140 0.000 2.689 14 c HA 0.160 4.730 4.570 0.000 0.000 0.409 14 c C 1.636 175.623 174.090 -0.172 0.000 1.293 14 c CA -0.230 56.009 56.329 -0.150 0.000 2.136 14 c CB -0.041 42.364 42.510 -0.176 0.000 2.719 14 c HN 0.210 nan 8.230 nan 0.000 0.644 15 K N 1.238 121.554 120.400 -0.140 0.000 2.675 15 K HA 0.284 4.605 4.320 0.000 0.000 0.213 15 K C 0.352 176.872 176.600 -0.134 0.000 1.074 15 K CA 0.154 56.365 56.287 -0.128 0.000 1.172 15 K CB -0.161 32.285 32.500 -0.090 0.000 0.927 15 K HN 0.702 nan 8.250 nan 0.000 0.471 16 A N 1.234 123.947 122.820 -0.179 0.000 2.286 16 A HA 0.447 4.767 4.320 0.000 0.000 0.286 16 A C -0.180 177.301 177.584 -0.170 0.000 1.097 16 A CA -0.517 51.421 52.037 -0.165 0.000 0.821 16 A CB 0.606 19.488 19.000 -0.195 0.000 1.076 16 A HN 0.306 nan 8.150 nan 0.000 0.490 17 R N 1.571 121.995 120.500 -0.126 0.000 2.332 17 R HA 0.492 4.832 4.340 0.000 0.000 0.306 17 R C -1.576 174.663 176.300 -0.100 0.000 1.117 17 R CA -0.099 55.931 56.100 -0.115 0.000 1.108 17 R CB 0.082 30.333 30.300 -0.081 0.000 1.126 17 R HN 0.684 nan 8.270 nan 0.000 0.548 18 I N 5.502 125.999 120.570 -0.121 0.000 2.359 18 I HA 0.244 4.414 4.170 0.000 0.000 0.284 18 I C 0.014 176.075 176.117 -0.093 0.000 1.018 18 I CA -0.847 60.416 61.300 -0.061 0.000 1.173 18 I CB 1.386 39.390 38.000 0.006 0.000 1.326 18 I HN 0.339 nan 8.210 nan 0.000 0.462 19 I N 6.863 127.386 120.570 -0.078 0.000 2.581 19 I HA 0.176 4.346 4.170 0.000 0.000 0.285 19 I C 0.683 176.748 176.117 -0.087 0.000 1.129 19 I CA 0.499 61.732 61.300 -0.110 0.000 1.397 19 I CB -0.387 37.571 38.000 -0.071 0.000 1.399 19 I HN 0.543 nan 8.210 nan 0.000 0.537 20 R N 5.123 125.525 120.500 -0.164 0.000 2.960 20 R HA 0.522 4.862 4.340 0.000 0.000 0.249 20 R C -1.343 175.094 176.300 0.229 0.000 1.192 20 R CA -0.920 55.208 56.100 0.047 0.000 1.035 20 R CB 1.834 32.100 30.300 -0.057 0.000 1.234 20 R HN 0.282 nan 8.270 nan 0.000 0.493 21 Y N 0.117 120.742 120.300 0.542 0.000 2.393 21 Y HA 0.230 4.780 4.550 0.000 0.000 0.341 21 Y C -0.788 175.523 175.900 0.685 0.000 0.988 21 Y CA -0.614 57.809 58.100 0.540 0.000 1.078 21 Y CB 1.123 39.791 38.460 0.346 0.000 1.203 21 Y HN -0.024 nan 8.280 nan 0.000 0.453 22 F N 2.383 122.596 119.950 0.438 0.000 2.576 22 F HA 0.392 4.919 4.527 0.000 0.000 0.313 22 F C -1.039 174.941 175.800 0.299 0.000 1.078 22 F CA -1.980 56.179 58.000 0.264 0.000 0.921 22 F CB 1.002 39.803 39.000 -0.330 0.000 1.232 22 F HN -0.286 nan 8.300 nan 0.000 0.459 23 Y N 3.742 124.158 120.300 0.193 0.000 2.436 23 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 23 Y C -0.220 175.632 175.900 -0.081 0.000 1.008 23 Y CA -0.715 57.366 58.100 -0.032 0.000 1.241 23 Y CB 0.265 38.766 38.460 0.069 0.000 1.153 23 Y HN 0.779 nan 8.280 nan 0.000 0.521 24 N N 5.395 123.583 118.700 -0.854 0.000 2.469 24 N HA 0.204 4.944 4.740 0.000 0.000 0.239 24 N C 0.562 175.538 175.510 -0.890 0.000 1.053 24 N CA 0.525 53.211 53.050 -0.607 0.000 0.937 24 N CB 1.006 39.227 38.487 -0.444 0.000 1.163 24 N HN 0.892 nan 8.380 nan 0.000 0.509 25 A N 5.044 127.427 122.820 -0.728 0.000 1.859 25 A HA -0.198 4.122 4.320 0.000 0.000 0.217 25 A C 2.043 179.487 177.584 -0.234 0.000 1.198 25 A CA 1.463 53.212 52.037 -0.480 0.000 0.629 25 A CB -0.487 18.459 19.000 -0.090 0.000 0.830 25 A HN 0.752 nan 8.150 nan 0.000 0.446 26 K N -0.875 119.440 120.400 -0.142 0.000 2.089 26 K HA -0.196 4.124 4.320 0.000 0.000 0.210 26 K C 2.081 178.632 176.600 -0.081 0.000 1.048 26 K CA 1.496 57.739 56.287 -0.075 0.000 0.926 26 K CB -0.289 32.186 32.500 -0.043 0.000 0.714 26 K HN 0.496 nan 8.250 nan 0.000 0.448 27 A N -0.452 122.291 122.820 -0.129 0.000 2.132 27 A HA 0.165 4.485 4.320 0.000 0.000 0.213 27 A C 1.434 178.961 177.584 -0.095 0.000 1.154 27 A CA 0.978 52.954 52.037 -0.101 0.000 0.753 27 A CB -0.068 18.867 19.000 -0.108 0.000 0.826 27 A HN 0.447 nan 8.150 nan 0.000 0.469 28 G N -1.123 107.584 108.800 -0.156 0.000 2.153 28 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 28 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 28 G C 0.016 174.988 174.900 0.120 0.000 0.994 28 G CA 0.775 45.887 45.100 0.020 0.000 0.698 28 G HN 1.513 nan 8.290 nan 0.000 0.521 29 L N -3.777 117.402 121.223 -0.074 0.000 2.415 29 L HA 0.874 5.215 4.340 0.000 0.000 0.256 29 L C 0.235 177.043 176.870 -0.102 0.000 1.010 29 L CA -1.571 53.272 54.840 0.005 0.000 0.826 29 L CB 1.192 43.238 42.059 -0.021 0.000 1.405 29 L HN 0.036 nan 8.230 nan 0.000 0.410 30 c N 1.006 119.605 118.600 -0.002 0.000 2.452 30 c HA 0.640 5.211 4.570 0.000 0.000 0.379 30 c C 0.235 174.296 174.090 -0.047 0.000 1.275 30 c CA -0.075 56.227 56.329 -0.045 0.000 2.056 30 c CB 0.358 42.907 42.510 0.065 0.000 2.506 30 c HN 0.831 nan 8.230 nan 0.000 0.560 31 Q N 0.484 120.115 119.800 -0.281 0.000 2.633 31 Q HA 0.608 4.948 4.340 0.000 0.000 0.292 31 Q C -0.443 175.554 176.000 -0.006 0.000 1.089 31 Q CA -0.602 55.115 55.803 -0.143 0.000 0.811 31 Q CB 1.830 30.408 28.738 -0.266 0.000 1.472 31 Q HN 0.783 nan 8.270 nan 0.000 0.464 32 T N -0.960 113.607 114.554 0.022 0.000 2.902 32 T HA 0.746 5.096 4.350 0.000 0.000 0.283 32 T C -0.605 174.335 174.700 0.401 0.000 1.009 32 T CA -0.594 61.496 62.100 -0.016 0.000 1.051 32 T CB 0.537 69.252 68.868 -0.254 0.000 0.999 32 T HN 0.475 nan 8.240 nan 0.000 0.474 33 F N -0.716 119.288 119.950 0.090 0.000 2.662 33 F HA 0.732 5.259 4.527 0.000 0.000 0.312 33 F C -1.675 174.141 175.800 0.026 0.000 1.113 33 F CA -2.160 55.874 58.000 0.057 0.000 0.951 33 F CB 0.610 39.587 39.000 -0.038 0.000 1.344 33 F HN 0.414 nan 8.300 nan 0.000 0.462 34 V N 3.444 123.245 119.914 -0.189 0.000 2.385 34 V HA 0.181 4.301 4.120 0.000 0.000 0.269 34 V C -0.846 174.996 176.094 -0.420 0.000 1.043 34 V CA -0.393 61.741 62.300 -0.278 0.000 0.906 34 V CB 0.135 31.885 31.823 -0.121 0.000 0.995 34 V HN 0.737 nan 8.190 nan 0.000 0.467 35 Y N 3.780 123.695 120.300 -0.642 0.000 2.334 35 Y HA 0.615 5.165 4.550 0.000 0.000 0.328 35 Y C 1.181 176.927 175.900 -0.257 0.000 1.130 35 Y CA -0.862 56.936 58.100 -0.503 0.000 1.163 35 Y CB 1.930 40.096 38.460 -0.490 0.000 1.207 35 Y HN 0.566 nan 8.280 nan 0.000 0.471 36 G N 1.669 110.069 108.800 -0.666 0.000 2.623 36 G HA2 0.285 4.246 3.960 0.000 0.000 0.214 36 G HA3 0.285 4.246 3.960 0.000 0.000 0.214 36 G C 0.974 175.412 174.900 -0.770 0.000 1.138 36 G CA 0.336 45.078 45.100 -0.598 0.000 0.794 36 G HN 1.660 nan 8.290 nan 0.000 0.535 37 G N -1.772 106.115 108.800 -1.522 0.000 2.184 37 G HA2 -0.121 3.839 3.960 0.000 0.000 0.206 37 G HA3 -0.121 3.839 3.960 0.000 0.000 0.206 37 G C 0.284 174.938 174.900 -0.410 0.000 0.995 37 G CA 0.307 44.908 45.100 -0.832 0.000 0.651 37 G HN 1.669 nan 8.290 nan 0.000 0.511 38 c N -2.275 116.119 118.600 -0.343 0.000 3.171 38 c HA 0.806 5.376 4.570 0.000 0.000 0.336 38 c C 0.549 174.756 174.090 0.195 0.000 1.198 38 c CA -0.313 56.030 56.329 0.024 0.000 1.319 38 c CB 1.345 43.842 42.510 -0.021 0.000 1.682 38 c HN 1.155 nan 8.230 nan 0.000 0.497 39 R N 0.348 120.989 120.500 0.234 0.000 3.261 39 R HA -0.087 4.253 4.340 0.000 0.000 0.257 39 R C 0.369 176.920 176.300 0.420 0.000 1.014 39 R CA 0.956 57.219 56.100 0.273 0.000 0.681 39 R CB -1.774 28.693 30.300 0.278 0.000 1.155 39 R HN 1.490 nan 8.270 nan 0.000 0.424 40 A N 1.162 124.185 122.820 0.338 0.000 2.386 40 A HA 0.413 4.733 4.320 0.000 0.000 0.248 40 A C 0.605 178.203 177.584 0.024 0.000 1.082 40 A CA 0.016 52.154 52.037 0.168 0.000 0.789 40 A CB 0.589 19.458 19.000 -0.219 0.000 1.025 40 A HN 0.314 nan 8.150 nan 0.000 0.490 41 K N 0.725 121.108 120.400 -0.029 0.000 2.267 41 K HA 0.333 4.653 4.320 0.000 0.000 0.236 41 K C 1.070 177.521 176.600 -0.248 0.000 1.030 41 K CA -0.932 55.264 56.287 -0.152 0.000 0.930 41 K CB 0.743 33.147 32.500 -0.160 0.000 1.182 41 K HN 0.034 nan 8.250 nan 0.000 0.474 42 R N 0.716 120.995 120.500 -0.368 0.000 2.092 42 R HA -0.042 4.298 4.340 0.000 0.000 0.231 42 R C 0.986 176.911 176.300 -0.625 0.000 1.119 42 R CA 0.165 55.851 56.100 -0.690 0.000 0.970 42 R CB 0.123 29.567 30.300 -1.427 0.000 0.864 42 R HN 0.202 nan 8.270 nan 0.000 0.440 43 N N 2.391 120.965 118.700 -0.210 0.000 2.892 43 N HA -0.070 4.670 4.740 0.000 0.000 0.300 43 N C -1.203 174.199 175.510 -0.179 0.000 1.211 43 N CA 0.389 53.437 53.050 -0.003 0.000 1.158 43 N CB -0.614 38.036 38.487 0.271 0.000 1.455 43 N HN 0.084 nan 8.380 nan 0.000 0.524 44 N N 3.122 121.481 118.700 -0.568 0.000 2.812 44 N HA 0.135 4.875 4.740 0.000 0.000 0.262 44 N C -1.294 173.964 175.510 -0.420 0.000 1.241 44 N CA -0.073 52.862 53.050 -0.192 0.000 0.854 44 N CB 0.567 38.929 38.487 -0.208 0.000 1.506 44 N HN -0.028 nan 8.380 nan 0.000 0.576 45 F N 1.706 121.822 119.950 0.276 0.000 2.579 45 F HA 0.549 5.076 4.527 0.000 0.000 0.324 45 F C 1.759 177.709 175.800 0.252 0.000 1.058 45 F CA -0.719 57.410 58.000 0.215 0.000 0.944 45 F CB 1.931 41.052 39.000 0.202 0.000 1.245 45 F HN -0.152 nan 8.300 nan 0.000 0.477 46 K N 0.164 120.786 120.400 0.369 0.000 2.148 46 K HA -0.002 4.318 4.320 0.000 0.000 0.204 46 K C -0.075 176.707 176.600 0.304 0.000 1.050 46 K CA 1.208 57.657 56.287 0.270 0.000 0.942 46 K CB 0.155 32.758 32.500 0.173 0.000 0.724 46 K HN 0.758 nan 8.250 nan 0.000 0.446 47 S N -3.063 112.754 115.700 0.194 0.000 2.625 47 S HA 0.509 4.979 4.470 0.000 0.000 0.271 47 S C 0.359 174.636 174.600 -0.538 0.000 1.161 47 S CA -0.540 57.546 58.200 -0.189 0.000 0.820 47 S CB 1.476 64.599 63.200 -0.128 0.000 1.137 47 S HN 0.032 nan 8.310 nan 0.000 0.470 48 A N 0.589 122.752 122.820 -1.095 0.000 1.972 48 A HA 0.010 4.330 4.320 0.000 0.000 0.219 48 A C 1.797 179.157 177.584 -0.374 0.000 1.169 48 A CA 1.850 53.462 52.037 -0.708 0.000 0.635 48 A CB -1.102 17.542 19.000 -0.593 0.000 0.810 48 A HN 0.835 nan 8.150 nan 0.000 0.446 49 E N 0.934 120.954 120.200 -0.299 0.000 2.013 49 E HA -0.184 4.166 4.350 0.000 0.000 0.202 49 E C 1.630 178.111 176.600 -0.198 0.000 1.018 49 E CA 1.681 57.965 56.400 -0.194 0.000 0.834 49 E CB -0.364 29.257 29.700 -0.131 0.000 0.770 49 E HN 0.566 nan 8.360 nan 0.000 0.459 50 D N -0.216 120.087 120.400 -0.161 0.000 2.182 50 D HA -0.171 4.469 4.640 0.000 0.000 0.201 50 D C 2.046 178.092 176.300 -0.424 0.000 0.986 50 D CA 0.937 54.856 54.000 -0.134 0.000 0.847 50 D CB -0.488 40.341 40.800 0.049 0.000 0.942 50 D HN 0.225 nan 8.370 nan 0.000 0.467 51 c N 0.772 118.987 118.600 -0.642 0.000 2.455 51 c HA -0.167 4.403 4.570 0.000 0.000 0.281 51 c C 2.673 176.305 174.090 -0.762 0.000 1.237 51 c CA 0.637 56.216 56.329 -1.251 0.000 1.726 51 c CB -0.839 41.316 42.510 -0.591 0.000 2.068 51 c HN 0.228 nan 8.230 nan 0.000 0.466 52 M N 0.377 119.724 119.600 -0.422 0.000 2.117 52 M HA -0.089 4.391 4.480 0.000 0.000 0.262 52 M C 2.286 178.413 176.300 -0.287 0.000 1.065 52 M CA 1.461 56.575 55.300 -0.310 0.000 1.114 52 M CB -1.713 30.768 32.600 -0.199 0.000 1.361 52 M HN 0.494 nan 8.290 nan 0.000 0.408 53 R N -0.546 119.807 120.500 -0.244 0.000 2.117 53 R HA -0.147 4.193 4.340 0.000 0.000 0.243 53 R C 1.767 177.972 176.300 -0.158 0.000 1.143 53 R CA 1.979 57.978 56.100 -0.168 0.000 0.968 53 R CB -0.017 30.209 30.300 -0.122 0.000 0.863 53 R HN 0.372 nan 8.270 nan 0.000 0.444 54 T N -1.355 113.073 114.554 -0.209 0.000 2.925 54 T HA -0.014 4.336 4.350 0.000 0.000 0.245 54 T C 1.495 176.086 174.700 -0.182 0.000 1.025 54 T CA 0.835 62.878 62.100 -0.094 0.000 1.149 54 T CB 0.137 69.082 68.868 0.127 0.000 0.866 54 T HN 0.311 nan 8.240 nan 0.000 0.437 55 c N 2.292 120.687 118.600 -0.342 0.000 2.855 55 c HA 0.459 5.029 4.570 0.000 0.000 0.279 55 c C 1.705 175.340 174.090 -0.758 0.000 1.270 55 c CA -1.594 54.434 56.329 -0.502 0.000 1.702 55 c CB -1.325 40.920 42.510 -0.441 0.000 1.949 55 c HN 0.602 nan 8.230 nan 0.000 0.618 56 G N 1.593 110.092 108.800 -0.503 0.000 2.239 56 G HA2 -0.086 3.874 3.960 0.000 0.000 0.278 56 G HA3 -0.086 3.874 3.960 0.000 0.000 0.278 56 G C 0.731 175.424 174.900 -0.345 0.000 1.071 56 G CA 0.469 45.328 45.100 -0.402 0.000 1.198 56 G HN 0.210 nan 8.290 nan 0.000 0.410 57 G N 0.733 109.301 108.800 -0.386 0.000 3.172 57 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 57 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 57 G C -0.898 173.860 174.900 -0.236 0.000 1.009 57 G CA -1.048 43.932 45.100 -0.199 0.000 0.787 57 G HN -0.017 nan 8.290 nan 0.000 0.559 58 A N 0.000 122.778 122.820 -0.071 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 58 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486