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 1t7c_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcEARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 0.000 176.157 176.300 -0.239 0.000 0.893 1 R CA 0.000 55.982 56.100 -0.197 0.000 0.921 1 R CB 0.000 30.148 30.300 -0.254 0.000 0.687 2 P HA 0.163 nan 4.420 nan 0.000 0.268 2 P C 0.179 177.200 177.300 -0.466 0.000 1.205 2 P CA -0.200 62.608 63.100 -0.487 0.000 0.771 2 P CB 0.588 31.701 31.700 -0.979 0.000 0.858 3 D N 0.928 121.188 120.400 -0.233 0.000 2.264 3 D HA -0.108 4.534 4.640 0.003 0.000 0.208 3 D C 1.516 177.792 176.300 -0.039 0.000 0.966 3 D CA 0.936 54.875 54.000 -0.102 0.000 0.864 3 D CB -0.342 40.448 40.800 -0.017 0.000 0.933 3 D HN 0.488 nan 8.370 nan 0.000 0.499 4 F N -0.021 119.955 119.950 0.043 0.000 2.408 4 F HA -0.064 4.464 4.527 0.002 0.000 0.300 4 F C 1.922 177.784 175.800 0.104 0.000 1.090 4 F CA -0.210 57.820 58.000 0.049 0.000 1.427 4 F CB -1.422 37.596 39.000 0.029 0.000 1.070 4 F HN -0.082 nan 8.300 nan 0.000 0.549 5 c N 1.233 119.792 118.600 -0.068 0.000 2.437 5 c HA 0.047 4.619 4.570 0.003 0.000 0.283 5 c C 2.542 176.792 174.090 0.267 0.000 1.424 5 c CA 0.457 56.867 56.329 0.136 0.000 1.782 5 c CB -1.555 40.870 42.510 -0.141 0.000 1.833 5 c HN 0.585 nan 8.230 nan 0.000 0.532 6 L N 0.054 121.374 121.223 0.162 0.000 2.592 6 L HA 0.134 4.476 4.340 0.003 0.000 0.227 6 L C 0.624 177.575 176.870 0.135 0.000 1.127 6 L CA 0.423 55.355 54.840 0.153 0.000 0.884 6 L CB -0.377 41.734 42.059 0.087 0.000 1.065 6 L HN 0.275 nan 8.230 nan 0.000 0.457 7 E N 2.208 122.499 120.200 0.151 0.000 2.331 7 E HA 0.243 4.595 4.350 0.003 0.000 0.272 7 E C -2.073 174.564 176.600 0.062 0.000 1.036 7 E CA -1.987 54.469 56.400 0.093 0.000 0.864 7 E CB 0.603 30.354 29.700 0.084 0.000 1.035 7 E HN -0.026 nan 8.360 nan 0.000 0.408 8 P HA 0.125 nan 4.420 nan 0.000 0.271 8 P C -2.401 174.724 177.300 -0.293 0.000 1.233 8 P CA -1.127 61.892 63.100 -0.135 0.000 0.789 8 P CB -0.448 31.187 31.700 -0.109 0.000 0.951 9 P HA 0.014 nan 4.420 nan 0.000 0.268 9 P C -1.181 175.845 177.300 -0.457 0.000 1.205 9 P CA 0.387 62.862 63.100 -1.042 0.000 0.771 9 P CB 0.178 30.651 31.700 -2.044 0.000 0.858 10 Y N 1.664 121.736 120.300 -0.381 0.000 2.345 10 Y HA 0.237 4.788 4.550 0.002 0.000 0.331 10 Y C 1.288 177.343 175.900 0.259 0.000 0.959 10 Y CA -0.109 57.968 58.100 -0.040 0.000 1.204 10 Y CB 1.114 39.568 38.460 -0.011 0.000 1.135 10 Y HN 0.272 nan 8.280 nan 0.000 0.477 11 T N 3.789 118.252 114.554 -0.151 0.000 2.812 11 T HA 0.257 4.609 4.350 0.003 0.000 0.264 11 T C 0.723 175.242 174.700 -0.302 0.000 1.042 11 T CA 1.454 63.533 62.100 -0.035 0.000 1.140 11 T CB -0.729 68.099 68.868 -0.068 0.000 0.870 11 T HN 1.158 nan 8.240 nan 0.000 0.445 12 G N 1.340 109.598 108.800 -0.904 0.000 2.712 12 G HA2 -0.109 3.853 3.960 0.003 0.000 0.683 12 G HA3 -0.109 3.853 3.960 0.003 0.000 0.683 12 G C -2.077 172.642 174.900 -0.301 0.000 1.320 12 G CA -0.277 44.423 45.100 -0.666 0.000 0.847 12 G HN 0.156 nan 8.290 nan 0.000 0.553 13 P HA 0.176 nan 4.420 nan 0.000 0.235 13 P C 1.027 178.269 177.300 -0.096 0.000 1.177 13 P CA 0.637 63.688 63.100 -0.083 0.000 0.785 13 P CB 0.128 31.819 31.700 -0.016 0.000 0.885 14 c N 1.180 119.701 118.600 -0.131 0.000 2.656 14 c HA 0.135 4.707 4.570 0.003 0.000 0.391 14 c C 1.580 175.575 174.090 -0.158 0.000 1.300 14 c CA -0.088 56.156 56.329 -0.142 0.000 2.302 14 c CB -0.302 42.102 42.510 -0.177 0.000 2.655 14 c HN 0.291 nan 8.230 nan 0.000 0.656 15 E N 0.620 120.744 120.200 -0.127 0.000 2.411 15 E HA 0.310 4.662 4.350 0.003 0.000 0.204 15 E C 0.397 176.927 176.600 -0.116 0.000 1.059 15 E CA -0.218 56.114 56.400 -0.112 0.000 1.112 15 E CB 0.220 29.874 29.700 -0.078 0.000 1.168 15 E HN 0.718 nan 8.360 nan 0.000 0.445 16 A N 1.478 124.204 122.820 -0.157 0.000 2.249 16 A HA 0.470 4.792 4.320 0.003 0.000 0.281 16 A C 0.269 177.769 177.584 -0.140 0.000 1.127 16 A CA -0.438 51.514 52.037 -0.143 0.000 0.833 16 A CB 0.596 19.494 19.000 -0.171 0.000 1.140 16 A HN 0.239 nan 8.150 nan 0.000 0.502 17 R N 0.605 121.039 120.500 -0.110 0.000 2.629 17 R HA 0.432 4.774 4.340 0.003 0.000 0.277 17 R C -1.672 174.574 176.300 -0.090 0.000 1.637 17 R CA -0.106 55.937 56.100 -0.095 0.000 1.663 17 R CB -0.078 30.183 30.300 -0.066 0.000 1.228 17 R HN 0.671 nan 8.270 nan 0.000 0.632 18 I N 4.037 124.542 120.570 -0.109 0.000 2.321 18 I HA 0.286 4.458 4.170 0.003 0.000 0.291 18 I C 0.478 176.528 176.117 -0.112 0.000 0.998 18 I CA -0.757 60.500 61.300 -0.071 0.000 1.227 18 I CB 1.763 39.752 38.000 -0.019 0.000 1.368 18 I HN 0.298 nan 8.210 nan 0.000 0.466 19 I N 7.034 127.540 120.570 -0.107 0.000 2.452 19 I HA 0.198 4.370 4.170 0.003 0.000 0.287 19 I C 0.380 176.372 176.117 -0.209 0.000 1.079 19 I CA 0.029 61.219 61.300 -0.183 0.000 1.387 19 I CB 0.003 37.924 38.000 -0.131 0.000 1.404 19 I HN 0.515 nan 8.210 nan 0.000 0.522 20 R N 5.022 125.276 120.500 -0.410 0.000 2.905 20 R HA 0.557 4.899 4.340 0.003 0.000 0.260 20 R C -1.475 174.734 176.300 -0.153 0.000 1.086 20 R CA -1.127 54.818 56.100 -0.258 0.000 0.978 20 R CB 1.784 31.831 30.300 -0.422 0.000 1.215 20 R HN 0.307 nan 8.270 nan 0.000 0.480 21 Y N 0.506 121.026 120.300 0.367 0.000 2.468 21 Y HA 0.534 5.086 4.550 0.004 0.000 0.342 21 Y C 0.044 176.420 175.900 0.794 0.000 1.021 21 Y CA -0.838 57.574 58.100 0.520 0.000 1.079 21 Y CB 1.436 40.081 38.460 0.308 0.000 1.226 21 Y HN 0.475 nan 8.280 nan 0.000 0.460 22 F N 0.336 120.648 119.950 0.602 0.000 2.599 22 F HA 0.587 5.114 4.527 0.001 0.000 0.311 22 F C -1.794 174.219 175.800 0.355 0.000 1.076 22 F CA -2.006 56.254 58.000 0.434 0.000 0.937 22 F CB 0.859 39.864 39.000 0.008 0.000 1.282 22 F HN 0.404 nan 8.300 nan 0.000 0.460 23 Y N 3.175 123.572 120.300 0.161 0.000 2.336 23 Y HA 0.378 4.931 4.550 0.006 0.000 0.335 23 Y C -0.412 175.450 175.900 -0.062 0.000 1.046 23 Y CA -0.476 57.594 58.100 -0.049 0.000 1.198 23 Y CB 0.592 39.086 38.460 0.057 0.000 1.182 23 Y HN 0.783 nan 8.280 nan 0.000 0.502 24 N N 4.949 123.149 118.700 -0.833 0.000 2.546 24 N HA 0.251 4.993 4.740 0.003 0.000 0.238 24 N C 0.328 175.388 175.510 -0.750 0.000 0.984 24 N CA 0.353 53.093 53.050 -0.517 0.000 0.935 24 N CB 1.169 39.415 38.487 -0.403 0.000 1.122 24 N HN 0.871 nan 8.380 nan 0.000 0.510 25 A N 4.172 126.714 122.820 -0.463 0.000 2.024 25 A HA -0.145 4.177 4.320 0.003 0.000 0.220 25 A C 1.890 179.392 177.584 -0.137 0.000 1.164 25 A CA 1.334 53.233 52.037 -0.229 0.000 0.643 25 A CB -0.178 18.874 19.000 0.087 0.000 0.806 25 A HN 0.730 nan 8.150 nan 0.000 0.451 26 K N -0.595 119.740 120.400 -0.109 0.000 2.148 26 K HA 0.018 4.340 4.320 0.003 0.000 0.204 26 K C 1.954 178.507 176.600 -0.079 0.000 1.050 26 K CA 1.130 57.382 56.287 -0.060 0.000 0.942 26 K CB -0.164 32.319 32.500 -0.028 0.000 0.724 26 K HN 0.453 nan 8.250 nan 0.000 0.446 27 A N -0.113 122.622 122.820 -0.141 0.000 2.140 27 A HA 0.279 4.601 4.320 0.003 0.000 0.209 27 A C 1.466 178.968 177.584 -0.135 0.000 1.181 27 A CA 0.690 52.653 52.037 -0.124 0.000 0.824 27 A CB 0.152 19.074 19.000 -0.130 0.000 0.879 27 A HN 0.333 nan 8.150 nan 0.000 0.480 28 G N -1.152 107.511 108.800 -0.229 0.000 2.136 28 G HA2 -0.087 3.875 3.960 0.003 0.000 0.242 28 G HA3 -0.087 3.875 3.960 0.003 0.000 0.242 28 G C -0.087 174.773 174.900 -0.067 0.000 0.989 28 G CA 0.706 45.742 45.100 -0.106 0.000 0.682 28 G HN 1.490 nan 8.290 nan 0.000 0.522 29 L N -3.391 117.678 121.223 -0.256 0.000 2.403 29 L HA 0.919 5.260 4.340 0.003 0.000 0.253 29 L C 0.164 176.901 176.870 -0.222 0.000 1.045 29 L CA -2.042 52.729 54.840 -0.115 0.000 0.845 29 L CB 0.558 42.573 42.059 -0.074 0.000 1.447 29 L HN 0.101 nan 8.230 nan 0.000 0.411 30 c N 0.886 119.450 118.600 -0.060 0.000 2.369 30 c HA 0.787 5.359 4.570 0.003 0.000 0.358 30 c C 0.250 174.288 174.090 -0.087 0.000 1.274 30 c CA 0.102 56.390 56.329 -0.068 0.000 1.935 30 c CB 0.438 42.986 42.510 0.063 0.000 2.431 30 c HN 0.819 nan 8.230 nan 0.000 0.545 31 Q N 1.545 121.147 119.800 -0.330 0.000 2.399 31 Q HA 0.599 4.941 4.340 0.003 0.000 0.276 31 Q C -0.029 175.981 176.000 0.017 0.000 1.098 31 Q CA -0.192 55.483 55.803 -0.212 0.000 0.827 31 Q CB 1.546 30.045 28.738 -0.398 0.000 1.386 31 Q HN 0.811 nan 8.270 nan 0.000 0.443 32 T N -0.127 114.458 114.554 0.053 0.000 2.899 32 T HA 0.747 5.099 4.350 0.003 0.000 0.284 32 T C -0.331 174.590 174.700 0.369 0.000 1.004 32 T CA -0.446 61.636 62.100 -0.031 0.000 1.043 32 T CB 0.420 69.146 68.868 -0.238 0.000 1.013 32 T HN 0.541 nan 8.240 nan 0.000 0.518 33 F N -1.091 118.905 119.950 0.077 0.000 2.713 33 F HA 0.685 5.214 4.527 0.003 0.000 0.311 33 F C -1.817 174.002 175.800 0.032 0.000 1.141 33 F CA -1.778 56.269 58.000 0.078 0.000 0.939 33 F CB 0.720 39.748 39.000 0.047 0.000 1.325 33 F HN 0.449 nan 8.300 nan 0.000 0.453 34 V N 3.037 122.931 119.914 -0.033 0.000 2.406 34 V HA 0.225 4.347 4.120 0.003 0.000 0.272 34 V C -0.982 175.016 176.094 -0.161 0.000 1.043 34 V CA -0.463 61.742 62.300 -0.158 0.000 0.915 34 V CB 0.595 32.391 31.823 -0.046 0.000 0.988 34 V HN 0.745 nan 8.190 nan 0.000 0.466 35 Y N 3.590 123.620 120.300 -0.451 0.000 2.342 35 Y HA 0.604 5.156 4.550 0.002 0.000 0.334 35 Y C 1.187 176.994 175.900 -0.154 0.000 1.067 35 Y CA -0.929 56.997 58.100 -0.290 0.000 1.128 35 Y CB 1.877 40.114 38.460 -0.372 0.000 1.200 35 Y HN 0.614 nan 8.280 nan 0.000 0.464 36 G N 2.202 110.687 108.800 -0.524 0.000 2.598 36 G HA2 0.250 4.212 3.960 0.003 0.000 0.215 36 G HA3 0.250 4.212 3.960 0.003 0.000 0.215 36 G C 1.054 175.529 174.900 -0.709 0.000 1.131 36 G CA 0.471 45.265 45.100 -0.510 0.000 0.785 36 G HN 1.660 nan 8.290 nan 0.000 0.539 37 G N -1.846 106.062 108.800 -1.486 0.000 2.218 37 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 37 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 37 G C 0.377 174.986 174.900 -0.485 0.000 0.994 37 G CA 0.402 44.970 45.100 -0.888 0.000 0.637 37 G HN 1.571 nan 8.290 nan 0.000 0.505 38 c N -1.978 116.378 118.600 -0.407 0.000 3.086 38 c HA 0.848 5.420 4.570 0.003 0.000 0.311 38 c C 0.792 175.013 174.090 0.217 0.000 1.260 38 c CA -0.161 56.181 56.329 0.023 0.000 1.426 38 c CB 1.497 43.997 42.510 -0.017 0.000 1.826 38 c HN 1.129 nan 8.230 nan 0.000 0.474 39 R N 0.024 120.673 120.500 0.248 0.000 3.531 39 R HA -0.116 4.226 4.340 0.003 0.000 0.280 39 R C 0.434 176.964 176.300 0.383 0.000 1.130 39 R CA 0.860 57.120 56.100 0.267 0.000 0.757 39 R CB -2.035 28.430 30.300 0.275 0.000 1.218 39 R HN 1.471 nan 8.270 nan 0.000 0.454 40 A N 1.345 124.368 122.820 0.339 0.000 2.498 40 A HA 0.209 4.531 4.320 0.003 0.000 0.239 40 A C 0.731 178.331 177.584 0.028 0.000 1.068 40 A CA 0.387 52.501 52.037 0.129 0.000 0.766 40 A CB 0.403 19.223 19.000 -0.300 0.000 1.003 40 A HN 0.294 nan 8.150 nan 0.000 0.497 41 K N 0.561 120.971 120.400 0.018 0.000 2.179 41 K HA 0.285 4.607 4.320 0.003 0.000 0.238 41 K C 1.083 177.541 176.600 -0.238 0.000 1.033 41 K CA -0.667 55.548 56.287 -0.120 0.000 0.926 41 K CB 0.617 33.047 32.500 -0.116 0.000 1.151 41 K HN 0.678 nan 8.250 nan 0.000 0.492 42 R N 0.494 120.774 120.500 -0.367 0.000 2.148 42 R HA -0.066 4.276 4.340 0.003 0.000 0.223 42 R C 0.679 176.589 176.300 -0.650 0.000 1.088 42 R CA 0.608 56.276 56.100 -0.719 0.000 0.985 42 R CB -0.167 29.313 30.300 -1.366 0.000 0.880 42 R HN 0.356 nan 8.270 nan 0.000 0.451 43 N N 1.913 120.520 118.700 -0.156 0.000 3.178 43 N HA -0.040 4.702 4.740 0.003 0.000 0.300 43 N C -1.387 174.174 175.510 0.084 0.000 1.242 43 N CA 0.089 53.264 53.050 0.208 0.000 1.192 43 N CB -0.287 38.444 38.487 0.406 0.000 1.463 43 N HN 0.069 nan 8.380 nan 0.000 0.539 44 N N 2.064 120.560 118.700 -0.340 0.000 2.572 44 N HA 0.208 4.950 4.740 0.003 0.000 0.287 44 N C -1.898 173.336 175.510 -0.460 0.000 1.136 44 N CA -0.227 52.778 53.050 -0.075 0.000 0.900 44 N CB 0.297 38.701 38.487 -0.138 0.000 1.484 44 N HN -0.048 nan 8.380 nan 0.000 0.526 45 F N 1.380 121.480 119.950 0.249 0.000 2.577 45 F HA 0.494 5.022 4.527 0.002 0.000 0.318 45 F C 1.605 177.537 175.800 0.220 0.000 1.065 45 F CA -0.788 57.322 58.000 0.184 0.000 0.929 45 F CB 2.020 41.129 39.000 0.181 0.000 1.237 45 F HN 0.249 nan 8.300 nan 0.000 0.468 46 K N 0.159 120.747 120.400 0.314 0.000 2.418 46 K HA 0.110 4.432 4.320 0.003 0.000 0.195 46 K C -0.006 176.743 176.600 0.248 0.000 1.035 46 K CA 0.532 56.968 56.287 0.247 0.000 1.003 46 K CB 0.206 32.791 32.500 0.141 0.000 0.793 46 K HN 0.604 nan 8.250 nan 0.000 0.494 47 S N -1.845 113.929 115.700 0.122 0.000 2.556 47 S HA 0.538 5.010 4.470 0.003 0.000 0.271 47 S C 0.509 174.745 174.600 -0.607 0.000 1.135 47 S CA -0.619 57.434 58.200 -0.246 0.000 0.858 47 S CB 1.936 65.061 63.200 -0.124 0.000 1.114 47 S HN -0.011 nan 8.310 nan 0.000 0.468 48 A N 1.103 123.238 122.820 -1.141 0.000 1.933 48 A HA -0.048 4.274 4.320 0.003 0.000 0.218 48 A C 1.936 179.291 177.584 -0.382 0.000 1.175 48 A CA 1.785 53.328 52.037 -0.823 0.000 0.628 48 A CB -1.029 17.602 19.000 -0.616 0.000 0.814 48 A HN 0.980 nan 8.150 nan 0.000 0.444 49 E N -0.192 119.832 120.200 -0.293 0.000 2.051 49 E HA -0.241 4.111 4.350 0.003 0.000 0.192 49 E C 1.325 177.808 176.600 -0.195 0.000 0.991 49 E CA 1.391 57.678 56.400 -0.190 0.000 0.799 49 E CB -0.125 29.498 29.700 -0.128 0.000 0.748 49 E HN 0.532 nan 8.360 nan 0.000 0.449 50 D N 0.174 120.472 120.400 -0.170 0.000 2.104 50 D HA -0.186 4.456 4.640 0.003 0.000 0.194 50 D C 2.018 178.031 176.300 -0.477 0.000 0.994 50 D CA 1.103 55.023 54.000 -0.133 0.000 0.830 50 D CB -0.797 40.060 40.800 0.095 0.000 0.959 50 D HN 0.250 nan 8.370 nan 0.000 0.452 51 c N 0.376 118.519 118.600 -0.761 0.000 2.413 51 c HA -0.097 4.475 4.570 0.003 0.000 0.277 51 c C 2.782 176.472 174.090 -0.667 0.000 1.228 51 c CA 0.480 56.009 56.329 -1.335 0.000 1.731 51 c CB -1.236 40.917 42.510 -0.595 0.000 2.042 51 c HN 0.305 nan 8.230 nan 0.000 0.468 52 L N 0.097 121.104 121.223 -0.361 0.000 2.131 52 L HA -0.091 4.251 4.340 0.003 0.000 0.210 52 L C 2.961 179.694 176.870 -0.229 0.000 1.092 52 L CA 1.468 56.171 54.840 -0.228 0.000 0.759 52 L CB -0.617 41.359 42.059 -0.139 0.000 0.903 52 L HN 0.367 nan 8.230 nan 0.000 0.435 53 R N -1.124 119.245 120.500 -0.219 0.000 2.189 53 R HA -0.062 4.280 4.340 0.003 0.000 0.218 53 R C 1.990 178.206 176.300 -0.140 0.000 1.074 53 R CA 1.439 57.450 56.100 -0.148 0.000 0.991 53 R CB -0.127 30.112 30.300 -0.101 0.000 0.883 53 R HN 0.306 nan 8.270 nan 0.000 0.457 54 T N -1.376 113.059 114.554 -0.197 0.000 3.033 54 T HA 0.019 4.371 4.350 0.003 0.000 0.248 54 T C 1.487 176.087 174.700 -0.168 0.000 1.040 54 T CA 0.502 62.553 62.100 -0.081 0.000 1.133 54 T CB 0.303 69.248 68.868 0.129 0.000 0.895 54 T HN 0.270 nan 8.240 nan 0.000 0.465 55 c N 1.520 119.919 118.600 -0.334 0.000 3.392 55 c HA 0.484 5.056 4.570 0.003 0.000 0.301 55 c C 1.667 175.224 174.090 -0.888 0.000 1.354 55 c CA -1.426 54.570 56.329 -0.554 0.000 1.732 55 c CB -0.772 41.437 42.510 -0.503 0.000 2.269 55 c HN 0.588 nan 8.230 nan 0.000 0.673 56 G N 0.301 108.771 108.800 -0.549 0.000 2.178 56 G HA2 0.358 4.320 3.960 0.003 0.000 0.244 56 G HA3 0.358 4.320 3.960 0.003 0.000 0.244 56 G C 1.145 175.855 174.900 -0.318 0.000 1.213 56 G CA 1.064 45.934 45.100 -0.384 0.000 0.912 56 G HN 1.203 nan 8.290 nan 0.000 0.474 57 G N 0.904 109.595 108.800 -0.181 0.000 2.176 57 G HA2 0.119 4.081 3.960 0.003 0.000 0.253 57 G HA3 0.119 4.081 3.960 0.003 0.000 0.253 57 G C 0.872 175.734 174.900 -0.065 0.000 0.979 57 G CA 0.819 45.881 45.100 -0.063 0.000 0.641 57 G HN 1.922 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.691 122.820 -0.214 0.000 2.254 58 A HA 0.000 4.322 4.320 0.003 0.000 0.244 58 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 58 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486