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 2hg5_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWACE DATA SEQUENCE TATTVGY 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.614 174.600 0.024 0.000 1.055 22 S CA 0.000 58.215 58.200 0.025 0.000 1.107 22 S CB 0.000 63.226 63.200 0.043 0.000 0.593 23 A N 1.433 124.269 122.820 0.028 0.000 2.388 23 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 23 A C 1.091 178.594 177.584 -0.135 0.000 1.095 23 A CA -0.271 51.716 52.037 -0.083 0.000 0.791 23 A CB 0.020 18.867 19.000 -0.255 0.000 1.029 23 A HN 0.708 nan 8.150 nan 0.000 0.489 24 L N 2.648 123.827 121.223 -0.073 0.000 1.965 24 L HA -0.309 4.031 4.340 -0.000 0.000 0.226 24 L C 2.518 179.375 176.870 -0.021 0.000 1.083 24 L CA 3.396 58.229 54.840 -0.012 0.000 0.790 24 L CB -1.312 40.774 42.059 0.045 0.000 0.898 24 L HN 0.998 nan 8.230 nan 0.000 0.439 25 H N -3.542 115.513 119.070 -0.026 0.000 2.357 25 H HA -0.265 4.291 4.556 0.000 0.000 0.296 25 H C 2.033 177.411 175.328 0.083 0.000 1.108 25 H CA 2.035 58.046 56.048 -0.061 0.000 1.273 25 H CB -1.417 28.205 29.762 -0.233 0.000 1.367 25 H HN 0.589 nan 8.280 nan 0.000 0.498 26 W N 1.377 122.419 121.300 -0.430 0.000 2.402 26 W HA -0.029 4.631 4.660 0.000 0.000 0.286 26 W C 2.562 179.012 176.519 -0.114 0.000 1.221 26 W CA 0.383 57.591 57.345 -0.230 0.000 1.257 26 W CB 0.122 29.398 29.460 -0.307 0.000 1.120 26 W HN 0.161 nan 8.180 nan 0.000 0.551 27 R N -0.202 120.384 120.500 0.143 0.000 2.062 27 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 27 R C 2.393 178.740 176.300 0.077 0.000 1.125 27 R CA 1.208 57.355 56.100 0.078 0.000 0.966 27 R CB -0.955 29.369 30.300 0.040 0.000 0.861 27 R HN 0.054 nan 8.270 nan 0.000 0.433 28 A N 1.583 124.451 122.820 0.080 0.000 1.978 28 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 28 A C 2.343 179.978 177.584 0.086 0.000 1.170 28 A CA 1.780 53.859 52.037 0.070 0.000 0.636 28 A CB -0.548 18.491 19.000 0.065 0.000 0.810 28 A HN 0.408 nan 8.150 nan 0.000 0.448 29 A N -0.436 122.467 122.820 0.138 0.000 1.841 29 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 29 A C 2.486 180.127 177.584 0.095 0.000 1.195 29 A CA 1.891 54.017 52.037 0.149 0.000 0.611 29 A CB -1.535 17.633 19.000 0.279 0.000 0.835 29 A HN 0.772 nan 8.150 nan 0.000 0.443 30 G N -0.490 108.359 108.800 0.082 0.000 2.440 30 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 30 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 30 G C 1.723 176.638 174.900 0.024 0.000 1.154 30 G CA 1.644 46.762 45.100 0.030 0.000 0.767 30 G HN 0.865 nan 8.290 nan 0.000 0.552 31 A N 1.025 123.864 122.820 0.031 0.000 1.972 31 A HA 0.285 4.605 4.320 -0.000 0.000 0.219 31 A C 2.773 180.370 177.584 0.021 0.000 1.169 31 A CA 2.134 54.184 52.037 0.022 0.000 0.635 31 A CB -0.631 18.384 19.000 0.024 0.000 0.810 31 A HN 0.801 nan 8.150 nan 0.000 0.446 32 A N -1.279 121.559 122.820 0.030 0.000 1.969 32 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 32 A C 2.241 179.835 177.584 0.017 0.000 1.169 32 A CA 2.101 54.153 52.037 0.024 0.000 0.635 32 A CB -0.913 18.107 19.000 0.033 0.000 0.810 32 A HN 0.409 nan 8.150 nan 0.000 0.445 33 T N -0.673 113.892 114.554 0.018 0.000 2.896 33 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 33 T C 1.877 176.580 174.700 0.005 0.000 1.050 33 T CA 1.384 63.490 62.100 0.010 0.000 1.140 33 T CB -0.198 68.675 68.868 0.009 0.000 0.877 33 T HN 0.156 nan 8.240 nan 0.000 0.457 34 V N 1.538 121.455 119.914 0.004 0.000 2.358 34 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 34 V C 2.386 178.481 176.094 0.002 0.000 1.047 34 V CA 1.137 63.437 62.300 0.001 0.000 1.035 34 V CB -0.617 31.206 31.823 -0.000 0.000 0.658 34 V HN 0.312 nan 8.190 nan 0.000 0.452 35 L N -0.361 120.865 121.223 0.004 0.000 2.079 35 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 35 L C 2.196 179.067 176.870 0.002 0.000 1.081 35 L CA 1.795 56.638 54.840 0.004 0.000 0.752 35 L CB -0.587 41.476 42.059 0.006 0.000 0.896 35 L HN 0.292 nan 8.230 nan 0.000 0.433 36 L N -1.184 120.039 121.223 0.000 0.000 1.970 36 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 36 L C 2.447 179.315 176.870 -0.003 0.000 1.071 36 L CA 2.089 56.925 54.840 -0.007 0.000 0.751 36 L CB -0.886 41.168 42.059 -0.010 0.000 0.889 36 L HN 0.104 nan 8.230 nan 0.000 0.432 37 V N 0.115 120.030 119.914 0.001 0.000 2.317 37 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 37 V C 2.545 178.646 176.094 0.011 0.000 1.065 37 V CA 2.394 64.699 62.300 0.007 0.000 1.049 37 V CB -0.682 31.146 31.823 0.007 0.000 0.651 37 V HN 0.483 nan 8.190 nan 0.000 0.450 38 I N -0.520 120.054 120.570 0.007 0.000 2.142 38 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 38 I C 2.387 178.515 176.117 0.019 0.000 1.078 38 I CA 1.376 62.682 61.300 0.009 0.000 1.343 38 I CB -0.453 37.550 38.000 0.004 0.000 1.046 38 I HN 0.154 nan 8.210 nan 0.000 0.405 39 V N 1.165 121.089 119.914 0.017 0.000 2.392 39 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 39 V C 2.408 178.522 176.094 0.034 0.000 1.059 39 V CA 1.619 63.934 62.300 0.025 0.000 1.051 39 V CB -0.541 31.287 31.823 0.007 0.000 0.658 39 V HN 0.366 nan 8.190 nan 0.000 0.455 40 L N -0.777 120.457 121.223 0.019 0.000 1.989 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 40 L C 2.441 179.359 176.870 0.079 0.000 1.071 40 L CA 1.768 56.624 54.840 0.026 0.000 0.749 40 L CB -0.597 41.470 42.059 0.014 0.000 0.890 40 L HN 0.313 nan 8.230 nan 0.000 0.431 41 L N -0.435 120.830 121.223 0.070 0.000 2.027 41 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 41 L C 2.852 179.795 176.870 0.122 0.000 1.074 41 L CA 1.223 56.115 54.840 0.087 0.000 0.745 41 L CB -0.802 41.280 42.059 0.038 0.000 0.898 41 L HN 0.224 nan 8.230 nan 0.000 0.433 42 A N 0.379 123.258 122.820 0.098 0.000 2.015 42 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 42 A C 2.397 180.109 177.584 0.214 0.000 1.163 42 A CA 1.492 53.612 52.037 0.137 0.000 0.646 42 A CB -1.130 17.922 19.000 0.088 0.000 0.806 42 A HN 0.449 nan 8.150 nan 0.000 0.448 43 G N -0.463 108.451 108.800 0.190 0.000 2.421 43 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 43 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 43 G C 1.818 176.928 174.900 0.350 0.000 1.171 43 G CA 1.288 46.540 45.100 0.254 0.000 0.775 43 G HN 0.485 nan 8.290 nan 0.000 0.543 44 S N -0.285 115.615 115.700 0.333 0.000 2.370 44 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 44 S C 1.968 176.815 174.600 0.413 0.000 1.033 44 S CA 1.367 59.793 58.200 0.376 0.000 1.011 44 S CB -0.442 62.966 63.200 0.346 0.000 0.852 44 S HN 0.511 nan 8.310 nan 0.000 0.457 45 Y N 2.206 122.661 120.300 0.258 0.000 2.109 45 Y HA -0.049 4.501 4.550 -0.000 0.000 0.285 45 Y C 1.968 178.005 175.900 0.228 0.000 1.131 45 Y CA 1.332 59.599 58.100 0.278 0.000 1.121 45 Y CB -0.508 38.016 38.460 0.107 0.000 0.987 45 Y HN 0.117 nan 8.280 nan 0.000 0.495 46 L N -0.343 121.031 121.223 0.253 0.000 2.083 46 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 46 L C 2.736 179.622 176.870 0.028 0.000 1.083 46 L CA 1.053 55.961 54.840 0.112 0.000 0.752 46 L CB -1.063 41.099 42.059 0.172 0.000 0.899 46 L HN 0.341 nan 8.230 nan 0.000 0.433 47 A N -0.038 122.818 122.820 0.060 0.000 1.858 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 47 A C 2.352 179.840 177.584 -0.160 0.000 1.190 47 A CA 1.853 53.837 52.037 -0.088 0.000 0.617 47 A CB -0.900 17.994 19.000 -0.178 0.000 0.827 47 A HN 0.164 nan 8.150 nan 0.000 0.443 48 V N -0.338 119.489 119.914 -0.144 0.000 2.392 48 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 48 V C 2.504 178.466 176.094 -0.219 0.000 1.059 48 V CA 1.966 64.119 62.300 -0.246 0.000 1.051 48 V CB -0.768 30.790 31.823 -0.442 0.000 0.658 48 V HN 0.555 nan 8.190 nan 0.000 0.455 49 L N 0.447 121.547 121.223 -0.204 0.000 2.083 49 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 49 L C 2.368 179.163 176.870 -0.125 0.000 1.083 49 L CA 2.359 57.085 54.840 -0.190 0.000 0.752 49 L CB -0.797 41.122 42.059 -0.234 0.000 0.899 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 A N -1.484 121.270 122.820 -0.110 0.000 1.903 50 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 50 A C 2.119 179.641 177.584 -0.105 0.000 1.185 50 A CA 1.000 52.985 52.037 -0.087 0.000 0.628 50 A CB -0.351 18.608 19.000 -0.069 0.000 0.830 50 A HN 0.420 nan 8.150 nan 0.000 0.446 51 E N 0.093 120.207 120.200 -0.142 0.000 2.107 51 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 51 E C 0.800 177.323 176.600 -0.127 0.000 0.982 51 E CA 0.231 56.541 56.400 -0.149 0.000 0.809 51 E CB -0.216 29.361 29.700 -0.205 0.000 0.756 51 E HN 0.437 nan 8.360 nan 0.000 0.459 52 R N -0.315 120.104 120.500 -0.135 0.000 2.484 52 R HA 0.162 4.502 4.340 -0.000 0.000 0.293 52 R C 0.934 177.183 176.300 -0.085 0.000 1.023 52 R CA 1.153 57.184 56.100 -0.115 0.000 1.037 52 R CB 0.151 30.373 30.300 -0.130 0.000 0.951 52 R HN 0.305 nan 8.270 nan 0.000 0.418 53 G N 1.562 110.319 108.800 -0.070 0.000 2.231 53 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 53 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 53 G C -0.230 174.640 174.900 -0.050 0.000 0.996 53 G CA -0.198 44.870 45.100 -0.054 0.000 0.645 53 G HN 0.821 nan 8.290 nan 0.000 0.498 54 A N 1.201 123.986 122.820 -0.059 0.000 2.256 54 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 54 A C -2.176 175.378 177.584 -0.050 0.000 1.318 54 A CA -1.319 50.686 52.037 -0.053 0.000 0.894 54 A CB 0.684 19.647 19.000 -0.061 0.000 1.165 54 A HN 0.084 nan 8.150 nan 0.000 0.525 55 P HA 0.250 nan 4.420 nan 0.000 0.261 55 P C 1.178 178.456 177.300 -0.037 0.000 1.183 55 P CA 1.990 65.069 63.100 -0.035 0.000 0.761 55 P CB 0.693 32.377 31.700 -0.028 0.000 0.785 56 G N 2.402 111.180 108.800 -0.037 0.000 2.241 56 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 56 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 56 G C 0.506 175.378 174.900 -0.047 0.000 0.998 56 G CA -0.055 45.024 45.100 -0.036 0.000 0.621 56 G HN 0.858 nan 8.290 nan 0.000 0.519 57 A N 0.078 122.862 122.820 -0.061 0.000 2.540 57 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 57 A C 1.086 178.620 177.584 -0.085 0.000 1.061 57 A CA 1.504 53.492 52.037 -0.083 0.000 0.758 57 A CB 0.179 19.119 19.000 -0.100 0.000 0.991 57 A HN 0.578 nan 8.150 nan 0.000 0.502 58 Q N 0.789 120.532 119.800 -0.095 0.000 2.246 58 Q HA 0.147 4.487 4.340 -0.000 0.000 0.222 58 Q C -0.222 175.712 176.000 -0.110 0.000 0.851 58 Q CA -0.221 55.534 55.803 -0.080 0.000 0.945 58 Q CB 0.401 29.111 28.738 -0.047 0.000 1.122 58 Q HN 0.606 nan 8.270 nan 0.000 0.508 59 L N 2.427 123.543 121.223 -0.179 0.000 2.648 59 L HA 0.202 4.542 4.340 -0.000 0.000 0.238 59 L C 0.473 177.210 176.870 -0.223 0.000 1.316 59 L CA 0.350 55.043 54.840 -0.245 0.000 1.241 59 L CB -0.150 41.636 42.059 -0.455 0.000 1.499 59 L HN 0.193 nan 8.230 nan 0.000 0.411 60 I N -2.085 118.379 120.570 -0.176 0.000 4.009 60 I HA 0.354 4.524 4.170 -0.000 0.000 0.331 60 I C -0.305 175.655 176.117 -0.263 0.000 1.462 60 I CA -0.115 61.060 61.300 -0.208 0.000 1.117 60 I CB 0.128 38.033 38.000 -0.158 0.000 1.091 60 I HN 0.309 nan 8.210 nan 0.000 0.410 61 T N -3.680 110.731 114.554 -0.238 0.000 2.912 61 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 61 T C 0.302 174.882 174.700 -0.199 0.000 1.052 61 T CA -0.529 61.411 62.100 -0.266 0.000 0.996 61 T CB 1.542 70.352 68.868 -0.097 0.000 1.070 61 T HN 0.152 nan 8.240 nan 0.000 0.465 62 Y N 1.309 121.643 120.300 0.056 0.000 2.053 62 Y HA -0.069 4.481 4.550 -0.000 0.000 0.277 62 Y C -0.551 175.420 175.900 0.119 0.000 1.159 62 Y CA 1.691 59.846 58.100 0.093 0.000 1.125 62 Y CB -2.073 36.447 38.460 0.100 0.000 0.969 62 Y HN 0.506 nan 8.280 nan 0.000 0.492 63 P HA -0.259 nan 4.420 nan 0.000 0.215 63 P C 1.157 178.589 177.300 0.219 0.000 1.163 63 P CA 2.546 65.763 63.100 0.196 0.000 0.894 63 P CB -0.206 31.574 31.700 0.133 0.000 0.791 64 R N -0.247 120.369 120.500 0.193 0.000 2.115 64 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 64 R C 2.123 178.624 176.300 0.336 0.000 1.111 64 R CA 1.526 57.788 56.100 0.270 0.000 0.976 64 R CB -1.458 28.961 30.300 0.197 0.000 0.870 64 R HN 0.032 nan 8.270 nan 0.000 0.445 65 A N 1.775 124.744 122.820 0.250 0.000 2.019 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 65 A C 2.131 179.973 177.584 0.429 0.000 1.164 65 A CA 1.054 53.274 52.037 0.304 0.000 0.644 65 A CB -0.348 18.764 19.000 0.186 0.000 0.805 65 A HN 0.353 nan 8.150 nan 0.000 0.449 66 L N -0.949 120.486 121.223 0.354 0.000 2.072 66 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 66 L C 2.215 179.271 176.870 0.309 0.000 1.079 66 L CA 1.903 56.925 54.840 0.302 0.000 0.752 66 L CB -0.622 41.588 42.059 0.252 0.000 0.906 66 L HN 0.712 nan 8.230 nan 0.000 0.436 67 W N -1.005 120.397 121.300 0.170 0.000 2.425 67 W HA -0.252 4.408 4.660 -0.000 0.000 0.277 67 W C 2.016 178.634 176.519 0.165 0.000 1.231 67 W CA 0.897 58.327 57.345 0.141 0.000 1.248 67 W CB -0.521 29.022 29.460 0.138 0.000 1.117 67 W HN 0.485 nan 8.180 nan 0.000 0.568 68 W N 2.106 123.356 121.300 -0.084 0.000 2.379 68 W HA -0.057 4.603 4.660 -0.000 0.000 0.307 68 W C 2.434 178.837 176.519 -0.192 0.000 1.200 68 W CA 3.246 60.461 57.345 -0.217 0.000 1.297 68 W CB -0.876 28.552 29.460 -0.053 0.000 1.140 68 W HN -0.102 nan 8.180 nan 0.000 0.507 69 A N 0.189 122.825 122.820 -0.306 0.000 1.883 69 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 69 A C 2.053 179.344 177.584 -0.488 0.000 1.186 69 A CA 2.132 53.810 52.037 -0.598 0.000 0.624 69 A CB -1.559 17.366 19.000 -0.125 0.000 0.822 69 A HN 0.450 nan 8.150 nan 0.000 0.444 70 C N 0.106 119.233 119.300 -0.288 0.000 2.413 70 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 70 C C 2.689 177.444 174.990 -0.391 0.000 1.236 70 C CA 1.308 60.182 59.018 -0.240 0.000 1.735 70 C CB -1.416 26.294 27.740 -0.050 0.000 2.031 70 C HN 0.863 nan 8.230 nan 0.000 0.474 71 E N 0.043 119.864 120.200 -0.632 0.000 2.347 71 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 71 E C 1.520 177.802 176.600 -0.529 0.000 1.008 71 E CA 1.494 57.508 56.400 -0.643 0.000 0.852 71 E CB -0.401 28.774 29.700 -0.875 0.000 0.783 71 E HN 0.534 nan 8.360 nan 0.000 0.505 72 T N 0.823 115.010 114.554 -0.612 0.000 2.814 72 T HA 0.068 4.418 4.350 -0.000 0.000 0.254 72 T C 2.059 176.534 174.700 -0.375 0.000 1.037 72 T CA 1.033 62.804 62.100 -0.549 0.000 1.143 72 T CB -0.228 68.106 68.868 -0.891 0.000 0.866 72 T HN 0.366 nan 8.240 nan 0.000 0.431 73 A N 1.920 124.525 122.820 -0.359 0.000 1.940 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 73 A C 2.511 179.987 177.584 -0.180 0.000 1.176 73 A CA 2.322 54.221 52.037 -0.230 0.000 0.631 73 A CB -1.211 17.674 19.000 -0.191 0.000 0.814 73 A HN 0.632 nan 8.150 nan 0.000 0.446 74 T N -3.807 110.627 114.554 -0.201 0.000 3.067 74 T HA 0.091 4.441 4.350 -0.000 0.000 0.261 74 T C 1.141 175.742 174.700 -0.167 0.000 1.110 74 T CA 1.862 63.867 62.100 -0.159 0.000 1.113 74 T CB -0.693 68.079 68.868 -0.159 0.000 0.917 74 T HN 1.620 nan 8.240 nan 0.000 0.499 75 T N -1.441 112.990 114.554 -0.205 0.000 5.658 75 T HA -0.230 4.120 4.350 -0.000 0.000 0.271 75 T C 0.995 175.568 174.700 -0.213 0.000 2.170 75 T CA 0.668 62.657 62.100 -0.186 0.000 3.657 75 T CB -2.751 66.042 68.868 -0.125 0.000 0.929 75 T HN 0.403 nan 8.240 nan 0.000 1.134 76 V N 1.329 121.067 119.914 -0.293 0.000 3.141 76 V HA 0.265 4.385 4.120 -0.000 0.000 0.265 76 V C 2.424 178.249 176.094 -0.449 0.000 1.126 76 V CA 0.777 62.841 62.300 -0.392 0.000 1.141 76 V CB -1.294 30.183 31.823 -0.577 0.000 0.743 76 V HN 1.351 nan 8.190 nan 0.000 0.492 77 G N 0.632 109.220 108.800 -0.355 0.000 2.330 77 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 77 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 77 G C -0.100 174.720 174.900 -0.133 0.000 0.358 77 G CA 0.465 45.428 45.100 -0.227 0.000 1.074 77 G HN 0.506 nan 8.290 nan 0.000 0.466 78 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 78 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 78 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 78 Y HN 0.000 nan 8.280 nan 0.000 0.758