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 1p2n_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcLARIIR 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 0.000 176.158 176.300 -0.236 0.000 0.893 1 R CA 0.000 55.982 56.100 -0.196 0.000 0.921 1 R CB 0.000 30.149 30.300 -0.252 0.000 0.687 2 P HA 0.164 nan 4.420 nan 0.000 0.268 2 P C 0.177 177.209 177.300 -0.447 0.000 1.205 2 P CA -0.201 62.608 63.100 -0.484 0.000 0.771 2 P CB 0.588 31.685 31.700 -1.005 0.000 0.858 3 D N 1.050 121.319 120.400 -0.218 0.000 2.263 3 D HA -0.116 4.526 4.640 0.004 0.000 0.208 3 D C 1.529 177.814 176.300 -0.025 0.000 0.971 3 D CA 0.985 54.931 54.000 -0.090 0.000 0.867 3 D CB -0.338 40.456 40.800 -0.011 0.000 0.929 3 D HN 0.496 nan 8.370 nan 0.000 0.492 4 F N 0.106 120.080 119.950 0.041 0.000 2.408 4 F HA -0.066 4.463 4.527 0.003 0.000 0.300 4 F C 1.934 177.794 175.800 0.100 0.000 1.090 4 F CA -0.221 57.807 58.000 0.046 0.000 1.427 4 F CB -1.407 37.608 39.000 0.024 0.000 1.070 4 F HN -0.083 nan 8.300 nan 0.000 0.549 5 c N 1.212 119.785 118.600 -0.045 0.000 2.437 5 c HA 0.045 4.618 4.570 0.004 0.000 0.283 5 c C 2.550 176.806 174.090 0.277 0.000 1.424 5 c CA 0.467 56.885 56.329 0.147 0.000 1.782 5 c CB -1.532 40.901 42.510 -0.128 0.000 1.833 5 c HN 0.585 nan 8.230 nan 0.000 0.532 6 L N 0.081 121.405 121.223 0.168 0.000 2.592 6 L HA 0.131 4.473 4.340 0.004 0.000 0.227 6 L C 0.633 177.585 176.870 0.136 0.000 1.127 6 L CA 0.425 55.359 54.840 0.158 0.000 0.884 6 L CB -0.375 41.739 42.059 0.091 0.000 1.065 6 L HN 0.283 nan 8.230 nan 0.000 0.457 7 E N 2.184 122.475 120.200 0.151 0.000 2.331 7 E HA 0.241 4.593 4.350 0.004 0.000 0.272 7 E C -2.076 174.559 176.600 0.058 0.000 1.036 7 E CA -1.979 54.475 56.400 0.091 0.000 0.864 7 E CB 0.618 30.366 29.700 0.081 0.000 1.035 7 E HN -0.028 nan 8.360 nan 0.000 0.408 8 P HA 0.122 nan 4.420 nan 0.000 0.270 8 P C -2.391 174.729 177.300 -0.300 0.000 1.223 8 P CA -1.113 61.903 63.100 -0.141 0.000 0.785 8 P CB -0.425 31.209 31.700 -0.110 0.000 0.923 9 P HA 0.014 nan 4.420 nan 0.000 0.269 9 P C -1.200 175.828 177.300 -0.453 0.000 1.209 9 P CA 0.386 62.863 63.100 -1.038 0.000 0.776 9 P CB 0.205 30.689 31.700 -2.026 0.000 0.876 10 Y N 1.439 121.504 120.300 -0.393 0.000 2.338 10 Y HA 0.245 4.796 4.550 0.003 0.000 0.328 10 Y C 1.230 177.279 175.900 0.248 0.000 0.965 10 Y CA -0.133 57.938 58.100 -0.049 0.000 1.208 10 Y CB 1.201 39.649 38.460 -0.021 0.000 1.132 10 Y HN 0.266 nan 8.280 nan 0.000 0.469 11 T N 3.778 118.235 114.554 -0.161 0.000 2.812 11 T HA 0.278 4.630 4.350 0.004 0.000 0.264 11 T C 0.719 175.233 174.700 -0.310 0.000 1.042 11 T CA 1.405 63.481 62.100 -0.040 0.000 1.140 11 T CB -0.712 68.117 68.868 -0.065 0.000 0.870 11 T HN 1.169 nan 8.240 nan 0.000 0.445 12 G N 1.415 109.671 108.800 -0.906 0.000 2.712 12 G HA2 -0.108 3.855 3.960 0.004 0.000 0.683 12 G HA3 -0.108 3.855 3.960 0.004 0.000 0.683 12 G C -2.099 172.623 174.900 -0.298 0.000 1.320 12 G CA -0.280 44.419 45.100 -0.668 0.000 0.847 12 G HN 0.151 nan 8.290 nan 0.000 0.553 13 P HA 0.178 nan 4.420 nan 0.000 0.235 13 P C 0.980 178.222 177.300 -0.097 0.000 1.177 13 P CA 0.606 63.657 63.100 -0.083 0.000 0.785 13 P CB 0.132 31.822 31.700 -0.017 0.000 0.885 14 c N 0.621 119.141 118.600 -0.132 0.000 2.595 14 c HA 0.206 4.778 4.570 0.004 0.000 0.384 14 c C 1.816 175.810 174.090 -0.160 0.000 1.289 14 c CA -0.248 55.995 56.329 -0.143 0.000 2.372 14 c CB -0.354 42.050 42.510 -0.178 0.000 2.593 14 c HN 0.169 nan 8.230 nan 0.000 0.639 15 L N 2.227 123.373 121.223 -0.129 0.000 2.912 15 L HA 0.299 4.641 4.340 0.004 0.000 0.240 15 L C 1.002 177.802 176.870 -0.117 0.000 1.262 15 L CA 0.022 54.795 54.840 -0.113 0.000 1.058 15 L CB -1.069 40.942 42.059 -0.079 0.000 1.383 15 L HN 0.763 nan 8.230 nan 0.000 0.512 16 A N 0.617 123.342 122.820 -0.159 0.000 2.240 16 A HA 0.583 4.906 4.320 0.004 0.000 0.292 16 A C 0.380 177.880 177.584 -0.140 0.000 1.121 16 A CA -0.437 51.514 52.037 -0.143 0.000 0.851 16 A CB 0.603 19.501 19.000 -0.171 0.000 1.167 16 A HN 0.385 nan 8.150 nan 0.000 0.503 17 R N 0.605 121.038 120.500 -0.111 0.000 2.629 17 R HA 0.429 4.771 4.340 0.004 0.000 0.277 17 R C -1.687 174.558 176.300 -0.091 0.000 1.637 17 R CA -0.103 55.939 56.100 -0.096 0.000 1.663 17 R CB -0.080 30.179 30.300 -0.067 0.000 1.228 17 R HN 0.670 nan 8.270 nan 0.000 0.632 18 I N 4.000 124.504 120.570 -0.110 0.000 2.336 18 I HA 0.287 4.459 4.170 0.004 0.000 0.292 18 I C 0.474 176.520 176.117 -0.118 0.000 0.991 18 I CA -0.746 60.511 61.300 -0.073 0.000 1.227 18 I CB 1.773 39.764 38.000 -0.015 0.000 1.366 18 I HN 0.293 nan 8.210 nan 0.000 0.466 19 I N 7.061 127.561 120.570 -0.117 0.000 2.452 19 I HA 0.208 4.380 4.170 0.004 0.000 0.287 19 I C 0.374 176.350 176.117 -0.234 0.000 1.079 19 I CA -0.008 61.171 61.300 -0.201 0.000 1.387 19 I CB -0.008 37.903 38.000 -0.149 0.000 1.404 19 I HN 0.511 nan 8.210 nan 0.000 0.522 20 R N 5.030 125.267 120.500 -0.439 0.000 2.905 20 R HA 0.562 4.905 4.340 0.004 0.000 0.260 20 R C -1.454 174.740 176.300 -0.177 0.000 1.086 20 R CA -1.131 54.798 56.100 -0.285 0.000 0.978 20 R CB 1.778 31.822 30.300 -0.427 0.000 1.215 20 R HN 0.309 nan 8.270 nan 0.000 0.480 21 Y N 0.477 121.000 120.300 0.372 0.000 2.468 21 Y HA 0.531 5.083 4.550 0.004 0.000 0.342 21 Y C 0.051 176.422 175.900 0.785 0.000 1.021 21 Y CA -0.837 57.574 58.100 0.517 0.000 1.079 21 Y CB 1.435 40.076 38.460 0.302 0.000 1.226 21 Y HN 0.475 nan 8.280 nan 0.000 0.460 22 F N 0.294 120.604 119.950 0.600 0.000 2.599 22 F HA 0.591 5.118 4.527 0.001 0.000 0.311 22 F C -1.786 174.225 175.800 0.352 0.000 1.076 22 F CA -2.013 56.244 58.000 0.428 0.000 0.937 22 F CB 0.865 39.867 39.000 0.003 0.000 1.282 22 F HN 0.407 nan 8.300 nan 0.000 0.460 23 Y N 3.100 123.502 120.300 0.171 0.000 2.316 23 Y HA 0.390 4.944 4.550 0.007 0.000 0.331 23 Y C -0.467 175.407 175.900 -0.044 0.000 1.083 23 Y CA -0.486 57.592 58.100 -0.037 0.000 1.206 23 Y CB 0.626 39.126 38.460 0.067 0.000 1.195 23 Y HN 0.782 nan 8.280 nan 0.000 0.497 24 N N 4.900 123.089 118.700 -0.852 0.000 2.609 24 N HA 0.259 5.001 4.740 0.004 0.000 0.234 24 N C 0.318 175.377 175.510 -0.752 0.000 1.001 24 N CA 0.331 53.068 53.050 -0.521 0.000 0.926 24 N CB 1.148 39.401 38.487 -0.390 0.000 1.130 24 N HN 0.865 nan 8.380 nan 0.000 0.510 25 A N 4.035 126.566 122.820 -0.481 0.000 2.024 25 A HA -0.145 4.177 4.320 0.004 0.000 0.220 25 A C 1.873 179.377 177.584 -0.134 0.000 1.164 25 A CA 1.311 53.210 52.037 -0.231 0.000 0.643 25 A CB -0.180 18.873 19.000 0.089 0.000 0.806 25 A HN 0.725 nan 8.150 nan 0.000 0.451 26 K N -0.668 119.665 120.400 -0.112 0.000 2.148 26 K HA 0.020 4.342 4.320 0.004 0.000 0.204 26 K C 1.914 178.467 176.600 -0.077 0.000 1.050 26 K CA 1.130 57.382 56.287 -0.060 0.000 0.942 26 K CB -0.146 32.337 32.500 -0.028 0.000 0.724 26 K HN 0.457 nan 8.250 nan 0.000 0.446 27 A N -0.161 122.575 122.820 -0.139 0.000 2.167 27 A HA 0.297 4.620 4.320 0.004 0.000 0.208 27 A C 1.450 178.958 177.584 -0.127 0.000 1.198 27 A CA 0.666 52.632 52.037 -0.118 0.000 0.863 27 A CB 0.258 19.185 19.000 -0.122 0.000 0.904 27 A HN 0.321 nan 8.150 nan 0.000 0.484 28 G N -1.584 107.084 108.800 -0.220 0.000 2.143 28 G HA2 -0.157 3.805 3.960 0.004 0.000 0.249 28 G HA3 -0.157 3.805 3.960 0.004 0.000 0.249 28 G C -0.206 174.661 174.900 -0.055 0.000 0.981 28 G CA 0.647 45.692 45.100 -0.091 0.000 0.665 28 G HN 0.457 nan 8.290 nan 0.000 0.528 29 L N -0.674 120.408 121.223 -0.236 0.000 2.309 29 L HA 0.750 5.093 4.340 0.004 0.000 0.261 29 L C 0.511 177.246 176.870 -0.225 0.000 1.021 29 L CA -0.872 53.894 54.840 -0.124 0.000 0.823 29 L CB 1.751 43.755 42.059 -0.092 0.000 1.366 29 L HN 0.157 nan 8.230 nan 0.000 0.423 30 c N 0.761 119.318 118.600 -0.072 0.000 2.388 30 c HA 0.653 5.226 4.570 0.004 0.000 0.362 30 c C 0.099 174.134 174.090 -0.092 0.000 1.266 30 c CA -0.546 55.733 56.329 -0.083 0.000 2.028 30 c CB 0.527 43.065 42.510 0.047 0.000 2.440 30 c HN 0.678 nan 8.230 nan 0.000 0.547 31 Q N 0.607 120.223 119.800 -0.307 0.000 2.458 31 Q HA 0.560 4.903 4.340 0.004 0.000 0.282 31 Q C -0.310 175.718 176.000 0.047 0.000 1.106 31 Q CA -0.531 55.178 55.803 -0.157 0.000 0.814 31 Q CB 2.011 30.580 28.738 -0.282 0.000 1.425 31 Q HN 0.802 nan 8.270 nan 0.000 0.437 32 T N -1.167 113.434 114.554 0.078 0.000 2.899 32 T HA 0.705 5.057 4.350 0.004 0.000 0.284 32 T C -0.439 174.489 174.700 0.380 0.000 1.004 32 T CA -0.478 61.622 62.100 -0.000 0.000 1.043 32 T CB 0.378 69.130 68.868 -0.194 0.000 1.013 32 T HN 0.498 nan 8.240 nan 0.000 0.518 33 F N -1.112 118.890 119.950 0.087 0.000 2.713 33 F HA 0.685 5.214 4.527 0.003 0.000 0.311 33 F C -1.811 174.009 175.800 0.034 0.000 1.141 33 F CA -1.775 56.276 58.000 0.086 0.000 0.939 33 F CB 0.721 39.756 39.000 0.059 0.000 1.325 33 F HN 0.449 nan 8.300 nan 0.000 0.453 34 V N 3.038 122.933 119.914 -0.032 0.000 2.406 34 V HA 0.232 4.354 4.120 0.004 0.000 0.272 34 V C -0.998 175.003 176.094 -0.156 0.000 1.043 34 V CA -0.453 61.753 62.300 -0.156 0.000 0.915 34 V CB 0.620 32.417 31.823 -0.043 0.000 0.988 34 V HN 0.749 nan 8.190 nan 0.000 0.466 35 Y N 3.555 123.588 120.300 -0.445 0.000 2.342 35 Y HA 0.614 5.166 4.550 0.003 0.000 0.334 35 Y C 1.165 176.973 175.900 -0.153 0.000 1.067 35 Y CA -0.919 57.013 58.100 -0.281 0.000 1.128 35 Y CB 1.922 40.163 38.460 -0.365 0.000 1.200 35 Y HN 0.609 nan 8.280 nan 0.000 0.464 36 G N 2.130 110.619 108.800 -0.519 0.000 2.534 36 G HA2 0.254 4.217 3.960 0.004 0.000 0.217 36 G HA3 0.254 4.217 3.960 0.004 0.000 0.217 36 G C 1.038 175.518 174.900 -0.701 0.000 1.128 36 G CA 0.483 45.278 45.100 -0.509 0.000 0.784 36 G HN 1.668 nan 8.290 nan 0.000 0.542 37 G N -1.860 106.064 108.800 -1.460 0.000 2.231 37 G HA2 -0.166 3.796 3.960 0.004 0.000 0.206 37 G HA3 -0.166 3.796 3.960 0.004 0.000 0.206 37 G C 0.372 174.982 174.900 -0.483 0.000 0.996 37 G CA 0.384 44.957 45.100 -0.877 0.000 0.645 37 G HN 1.549 nan 8.290 nan 0.000 0.498 38 c N -1.740 116.617 118.600 -0.404 0.000 3.086 38 c HA 0.881 5.453 4.570 0.004 0.000 0.311 38 c C 0.623 174.844 174.090 0.219 0.000 1.260 38 c CA -0.452 55.890 56.329 0.022 0.000 1.426 38 c CB 2.009 44.509 42.510 -0.017 0.000 1.826 38 c HN 1.084 nan 8.230 nan 0.000 0.474 39 R N -0.337 120.309 120.500 0.244 0.000 3.423 39 R HA -0.129 4.213 4.340 0.004 0.000 0.271 39 R C 0.314 176.840 176.300 0.377 0.000 1.093 39 R CA 1.087 57.343 56.100 0.260 0.000 0.730 39 R CB -2.493 27.962 30.300 0.259 0.000 1.190 39 R HN 1.783 nan 8.270 nan 0.000 0.437 40 A N 0.971 123.993 122.820 0.337 0.000 2.498 40 A HA 0.258 4.580 4.320 0.004 0.000 0.239 40 A C 0.846 178.444 177.584 0.023 0.000 1.068 40 A CA 0.325 52.443 52.037 0.135 0.000 0.766 40 A CB 0.451 19.271 19.000 -0.299 0.000 1.003 40 A HN 0.298 nan 8.150 nan 0.000 0.497 41 K N 0.599 121.005 120.400 0.010 0.000 2.179 41 K HA 0.278 4.601 4.320 0.004 0.000 0.238 41 K C 1.068 177.515 176.600 -0.256 0.000 1.033 41 K CA -0.652 55.553 56.287 -0.136 0.000 0.926 41 K CB 0.604 33.022 32.500 -0.137 0.000 1.151 41 K HN 0.677 nan 8.250 nan 0.000 0.492 42 R N 0.500 120.761 120.500 -0.398 0.000 2.148 42 R HA -0.064 4.278 4.340 0.004 0.000 0.223 42 R C 0.687 176.572 176.300 -0.691 0.000 1.088 42 R CA 0.593 56.233 56.100 -0.767 0.000 0.985 42 R CB -0.163 29.253 30.300 -1.474 0.000 0.880 42 R HN 0.359 nan 8.270 nan 0.000 0.451 43 N N 1.905 120.494 118.700 -0.186 0.000 3.254 43 N HA -0.040 4.702 4.740 0.004 0.000 0.308 43 N C -1.387 174.162 175.510 0.065 0.000 1.281 43 N CA 0.082 53.243 53.050 0.185 0.000 1.212 43 N CB -0.282 38.443 38.487 0.396 0.000 1.478 43 N HN 0.067 nan 8.380 nan 0.000 0.548 44 N N 2.029 120.526 118.700 -0.338 0.000 2.572 44 N HA 0.208 4.950 4.740 0.004 0.000 0.287 44 N C -1.895 173.360 175.510 -0.425 0.000 1.136 44 N CA -0.231 52.778 53.050 -0.067 0.000 0.900 44 N CB 0.293 38.700 38.487 -0.133 0.000 1.484 44 N HN -0.047 nan 8.380 nan 0.000 0.526 45 F N 1.412 121.514 119.950 0.253 0.000 2.577 45 F HA 0.495 5.023 4.527 0.002 0.000 0.318 45 F C 1.632 177.570 175.800 0.229 0.000 1.065 45 F CA -0.793 57.322 58.000 0.190 0.000 0.929 45 F CB 2.049 41.162 39.000 0.189 0.000 1.237 45 F HN 0.245 nan 8.300 nan 0.000 0.468 46 K N 0.176 120.772 120.400 0.327 0.000 2.365 46 K HA 0.091 4.414 4.320 0.004 0.000 0.197 46 K C 0.064 176.833 176.600 0.283 0.000 1.042 46 K CA 0.592 57.035 56.287 0.260 0.000 0.987 46 K CB 0.185 32.776 32.500 0.150 0.000 0.779 46 K HN 0.618 nan 8.250 nan 0.000 0.484 47 S N -1.891 113.907 115.700 0.162 0.000 2.564 47 S HA 0.544 5.016 4.470 0.004 0.000 0.274 47 S C 0.508 174.758 174.600 -0.582 0.000 1.124 47 S CA -0.617 57.462 58.200 -0.202 0.000 0.869 47 S CB 1.952 65.089 63.200 -0.106 0.000 1.105 47 S HN -0.010 nan 8.310 nan 0.000 0.472 48 A N 0.951 123.108 122.820 -1.104 0.000 1.930 48 A HA -0.023 4.299 4.320 0.004 0.000 0.217 48 A C 1.939 179.289 177.584 -0.390 0.000 1.175 48 A CA 1.697 53.237 52.037 -0.827 0.000 0.627 48 A CB -1.031 17.580 19.000 -0.647 0.000 0.815 48 A HN 0.980 nan 8.150 nan 0.000 0.443 49 E N -0.141 119.882 120.200 -0.296 0.000 2.051 49 E HA -0.245 4.107 4.350 0.004 0.000 0.192 49 E C 1.297 177.777 176.600 -0.200 0.000 0.991 49 E CA 1.423 57.707 56.400 -0.193 0.000 0.799 49 E CB -0.126 29.496 29.700 -0.129 0.000 0.748 49 E HN 0.526 nan 8.360 nan 0.000 0.449 50 D N 0.139 120.433 120.400 -0.177 0.000 2.123 50 D HA -0.180 4.462 4.640 0.004 0.000 0.196 50 D C 2.013 178.008 176.300 -0.509 0.000 0.992 50 D CA 1.076 54.989 54.000 -0.145 0.000 0.833 50 D CB -0.763 40.091 40.800 0.089 0.000 0.954 50 D HN 0.250 nan 8.370 nan 0.000 0.455 51 c N 0.334 118.463 118.600 -0.785 0.000 2.432 51 c HA -0.075 4.498 4.570 0.004 0.000 0.277 51 c C 2.781 176.468 174.090 -0.672 0.000 1.249 51 c CA 0.423 55.941 56.329 -1.352 0.000 1.725 51 c CB -1.230 40.920 42.510 -0.600 0.000 2.028 51 c HN 0.294 nan 8.230 nan 0.000 0.477 52 L N 0.158 121.160 121.223 -0.368 0.000 2.141 52 L HA -0.083 4.259 4.340 0.004 0.000 0.209 52 L C 2.960 179.690 176.870 -0.233 0.000 1.094 52 L CA 1.470 56.170 54.840 -0.233 0.000 0.763 52 L CB -0.622 41.349 42.059 -0.146 0.000 0.908 52 L HN 0.345 nan 8.230 nan 0.000 0.437 53 R N -1.072 119.295 120.500 -0.223 0.000 2.189 53 R HA -0.062 4.280 4.340 0.004 0.000 0.218 53 R C 1.946 178.160 176.300 -0.142 0.000 1.074 53 R CA 1.443 57.452 56.100 -0.151 0.000 0.991 53 R CB -0.143 30.095 30.300 -0.104 0.000 0.883 53 R HN 0.315 nan 8.270 nan 0.000 0.457 54 T N -1.482 112.952 114.554 -0.200 0.000 3.034 54 T HA 0.030 4.382 4.350 0.004 0.000 0.248 54 T C 1.473 176.074 174.700 -0.165 0.000 1.040 54 T CA 0.439 62.490 62.100 -0.081 0.000 1.107 54 T CB 0.336 69.290 68.868 0.143 0.000 0.932 54 T HN 0.266 nan 8.240 nan 0.000 0.474 55 c N 1.430 119.831 118.600 -0.330 0.000 3.559 55 c HA 0.486 5.059 4.570 0.004 0.000 0.314 55 c C 1.672 175.212 174.090 -0.917 0.000 1.419 55 c CA -1.366 54.633 56.329 -0.551 0.000 1.775 55 c CB -0.703 41.529 42.510 -0.464 0.000 2.430 55 c HN 0.589 nan 8.230 nan 0.000 0.686 56 G N 0.241 108.698 108.800 -0.572 0.000 2.224 56 G HA2 0.358 4.321 3.960 0.004 0.000 0.239 56 G HA3 0.358 4.321 3.960 0.004 0.000 0.239 56 G C 1.152 175.854 174.900 -0.330 0.000 1.240 56 G CA 1.049 45.906 45.100 -0.405 0.000 0.896 56 G HN 1.214 nan 8.290 nan 0.000 0.496 57 G N 0.895 109.589 108.800 -0.176 0.000 2.199 57 G HA2 0.106 4.068 3.960 0.004 0.000 0.254 57 G HA3 0.106 4.068 3.960 0.004 0.000 0.254 57 G C 0.918 175.780 174.900 -0.064 0.000 0.982 57 G CA 0.889 45.952 45.100 -0.062 0.000 0.632 57 G HN 1.956 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.686 122.820 -0.224 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 58 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486