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 2h8p_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 0.000 174.612 174.600 0.021 0.000 1.055 22 S CA 0.000 58.233 58.200 0.054 0.000 1.107 22 S CB 0.000 63.224 63.200 0.039 0.000 0.593 23 A N 1.799 124.614 122.820 -0.007 0.000 2.406 23 A HA 0.588 4.908 4.320 0.000 0.000 0.243 23 A C 1.354 178.771 177.584 -0.278 0.000 1.082 23 A CA -0.266 51.642 52.037 -0.214 0.000 0.786 23 A CB -0.007 18.691 19.000 -0.503 0.000 1.029 23 A HN 0.994 nan 8.150 nan 0.000 0.495 24 L N 1.056 122.137 121.223 -0.236 0.000 1.989 24 L HA -0.225 4.115 4.340 0.000 0.000 0.211 24 L C 2.485 179.265 176.870 -0.150 0.000 1.071 24 L CA 3.278 58.038 54.840 -0.133 0.000 0.749 24 L CB -1.266 40.758 42.059 -0.058 0.000 0.890 24 L HN 0.985 nan 8.230 nan 0.000 0.431 25 H N -3.354 115.638 119.070 -0.130 0.000 2.357 25 H HA -0.251 4.305 4.556 0.000 0.000 0.296 25 H C 1.955 177.245 175.328 -0.063 0.000 1.108 25 H CA 2.089 58.017 56.048 -0.199 0.000 1.273 25 H CB -1.506 28.003 29.762 -0.422 0.000 1.367 25 H HN 0.543 nan 8.280 nan 0.000 0.498 26 W N 1.385 122.550 121.300 -0.225 0.000 2.388 26 W HA -0.005 4.655 4.660 0.000 0.000 0.294 26 W C 2.627 179.114 176.519 -0.053 0.000 1.212 26 W CA 0.360 57.661 57.345 -0.073 0.000 1.271 26 W CB 0.066 29.443 29.460 -0.139 0.000 1.126 26 W HN 0.120 nan 8.180 nan 0.000 0.535 27 R N 0.176 120.771 120.500 0.158 0.000 2.066 27 R HA -0.089 4.251 4.340 0.000 0.000 0.232 27 R C 2.422 178.771 176.300 0.081 0.000 1.131 27 R CA 1.384 57.538 56.100 0.089 0.000 0.955 27 R CB -1.075 29.247 30.300 0.036 0.000 0.851 27 R HN 0.106 nan 8.270 nan 0.000 0.432 28 A N 1.558 124.419 122.820 0.069 0.000 1.948 28 A HA -0.180 4.140 4.320 0.000 0.000 0.220 28 A C 2.366 180.000 177.584 0.083 0.000 1.177 28 A CA 1.867 53.939 52.037 0.059 0.000 0.636 28 A CB -0.599 18.427 19.000 0.045 0.000 0.815 28 A HN 0.428 nan 8.150 nan 0.000 0.449 29 A N -0.496 122.409 122.820 0.142 0.000 1.841 29 A HA 0.163 4.483 4.320 0.000 0.000 0.214 29 A C 2.509 180.160 177.584 0.111 0.000 1.195 29 A CA 1.936 54.070 52.037 0.162 0.000 0.611 29 A CB -1.584 17.601 19.000 0.309 0.000 0.835 29 A HN 0.800 nan 8.150 nan 0.000 0.443 30 G N -0.409 108.456 108.800 0.108 0.000 2.476 30 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 30 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 30 G C 1.765 176.689 174.900 0.041 0.000 1.164 30 G CA 1.860 46.993 45.100 0.056 0.000 0.768 30 G HN 0.912 nan 8.290 nan 0.000 0.560 31 A N 0.989 123.835 122.820 0.044 0.000 1.940 31 A HA 0.232 4.552 4.320 0.000 0.000 0.219 31 A C 2.794 180.394 177.584 0.027 0.000 1.176 31 A CA 2.333 54.388 52.037 0.030 0.000 0.631 31 A CB -0.678 18.339 19.000 0.028 0.000 0.814 31 A HN 0.858 nan 8.150 nan 0.000 0.446 32 A N -1.250 121.591 122.820 0.035 0.000 1.930 32 A HA -0.030 4.290 4.320 0.000 0.000 0.217 32 A C 2.272 179.869 177.584 0.022 0.000 1.175 32 A CA 2.098 54.152 52.037 0.028 0.000 0.627 32 A CB -1.079 17.942 19.000 0.035 0.000 0.815 32 A HN 0.412 nan 8.150 nan 0.000 0.443 33 T N -0.413 114.157 114.554 0.027 0.000 2.821 33 T HA -0.083 4.267 4.350 0.000 0.000 0.267 33 T C 1.833 176.540 174.700 0.012 0.000 1.046 33 T CA 1.561 63.672 62.100 0.018 0.000 1.139 33 T CB -0.251 68.629 68.868 0.021 0.000 0.871 33 T HN 0.160 nan 8.240 nan 0.000 0.454 34 V N 1.268 121.190 119.914 0.012 0.000 2.453 34 V HA -0.019 4.101 4.120 0.000 0.000 0.247 34 V C 2.309 178.408 176.094 0.007 0.000 1.048 34 V CA 0.949 63.254 62.300 0.008 0.000 1.049 34 V CB -0.521 31.307 31.823 0.007 0.000 0.672 34 V HN 0.318 nan 8.190 nan 0.000 0.457 35 L N -0.176 121.052 121.223 0.008 0.000 2.093 35 L HA -0.082 4.258 4.340 0.000 0.000 0.208 35 L C 2.139 179.012 176.870 0.004 0.000 1.085 35 L CA 1.734 56.578 54.840 0.007 0.000 0.755 35 L CB -0.614 41.449 42.059 0.008 0.000 0.904 35 L HN 0.276 nan 8.230 nan 0.000 0.435 36 L N -1.109 120.116 121.223 0.002 0.000 2.017 36 L HA -0.145 4.195 4.340 0.000 0.000 0.208 36 L C 2.387 179.257 176.870 -0.002 0.000 1.073 36 L CA 1.895 56.732 54.840 -0.005 0.000 0.745 36 L CB -0.767 41.287 42.059 -0.009 0.000 0.894 36 L HN 0.110 nan 8.230 nan 0.000 0.432 37 V N -0.152 119.765 119.914 0.004 0.000 2.469 37 V HA -0.316 3.804 4.120 0.000 0.000 0.251 37 V C 2.515 178.617 176.094 0.014 0.000 1.064 37 V CA 2.126 64.432 62.300 0.010 0.000 1.066 37 V CB -0.596 31.234 31.823 0.011 0.000 0.667 37 V HN 0.442 nan 8.190 nan 0.000 0.461 38 I N -0.669 119.907 120.570 0.010 0.000 2.286 38 I HA -0.159 4.011 4.170 0.000 0.000 0.245 38 I C 2.370 178.499 176.117 0.020 0.000 1.104 38 I CA 1.029 62.335 61.300 0.011 0.000 1.397 38 I CB -0.276 37.727 38.000 0.005 0.000 1.072 38 I HN 0.136 nan 8.210 nan 0.000 0.417 39 V N 1.242 121.167 119.914 0.018 0.000 2.407 39 V HA -0.264 3.856 4.120 0.000 0.000 0.248 39 V C 2.381 178.497 176.094 0.037 0.000 1.055 39 V CA 1.590 63.905 62.300 0.025 0.000 1.049 39 V CB -0.406 31.422 31.823 0.008 0.000 0.662 39 V HN 0.353 nan 8.190 nan 0.000 0.455 40 L N -0.857 120.380 121.223 0.023 0.000 2.017 40 L HA -0.196 4.144 4.340 0.000 0.000 0.208 40 L C 2.393 179.316 176.870 0.088 0.000 1.073 40 L CA 1.656 56.516 54.840 0.032 0.000 0.745 40 L CB -0.573 41.497 42.059 0.017 0.000 0.894 40 L HN 0.298 nan 8.230 nan 0.000 0.432 41 L N -0.493 120.776 121.223 0.077 0.000 2.056 41 L HA -0.147 4.193 4.340 0.000 0.000 0.207 41 L C 2.857 179.802 176.870 0.125 0.000 1.078 41 L CA 1.132 56.028 54.840 0.095 0.000 0.749 41 L CB -0.776 41.311 42.059 0.046 0.000 0.901 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 A N 0.398 123.275 122.820 0.096 0.000 1.930 42 A HA -0.053 4.267 4.320 0.000 0.000 0.217 42 A C 2.411 180.121 177.584 0.209 0.000 1.175 42 A CA 1.478 53.589 52.037 0.122 0.000 0.627 42 A CB -1.151 17.890 19.000 0.069 0.000 0.815 42 A HN 0.424 nan 8.150 nan 0.000 0.443 43 G N -0.347 108.564 108.800 0.185 0.000 2.421 43 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 43 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 43 G C 1.810 176.911 174.900 0.335 0.000 1.171 43 G CA 1.345 46.590 45.100 0.243 0.000 0.775 43 G HN 0.495 nan 8.290 nan 0.000 0.543 44 S N -0.231 115.664 115.700 0.325 0.000 2.370 44 S HA -0.175 4.295 4.470 0.000 0.000 0.226 44 S C 1.969 176.804 174.600 0.393 0.000 1.033 44 S CA 1.354 59.776 58.200 0.371 0.000 1.011 44 S CB -0.486 62.922 63.200 0.347 0.000 0.852 44 S HN 0.546 nan 8.310 nan 0.000 0.457 45 Y N 2.061 122.515 120.300 0.258 0.000 2.163 45 Y HA -0.018 4.532 4.550 0.000 0.000 0.288 45 Y C 1.843 177.880 175.900 0.229 0.000 1.136 45 Y CA 1.290 59.561 58.100 0.286 0.000 1.147 45 Y CB -0.289 38.239 38.460 0.114 0.000 0.987 45 Y HN 0.119 nan 8.280 nan 0.000 0.509 46 L N -0.382 121.020 121.223 0.298 0.000 2.313 46 L HA -0.057 4.283 4.340 0.000 0.000 0.214 46 L C 2.661 179.552 176.870 0.034 0.000 1.119 46 L CA 0.730 55.658 54.840 0.147 0.000 0.809 46 L CB -0.733 41.446 42.059 0.200 0.000 0.933 46 L HN 0.306 nan 8.230 nan 0.000 0.449 47 A N -0.140 122.707 122.820 0.045 0.000 1.897 47 A HA -0.105 4.215 4.320 0.000 0.000 0.215 47 A C 2.336 179.817 177.584 -0.171 0.000 1.181 47 A CA 1.409 53.386 52.037 -0.100 0.000 0.620 47 A CB -0.687 18.194 19.000 -0.199 0.000 0.821 47 A HN 0.142 nan 8.150 nan 0.000 0.443 48 V N -0.193 119.624 119.914 -0.162 0.000 2.343 48 V HA -0.226 3.894 4.120 0.000 0.000 0.247 48 V C 2.500 178.459 176.094 -0.224 0.000 1.051 48 V CA 1.942 64.083 62.300 -0.264 0.000 1.036 48 V CB -0.735 30.800 31.823 -0.480 0.000 0.654 48 V HN 0.586 nan 8.190 nan 0.000 0.451 49 L N 0.757 121.857 121.223 -0.205 0.000 2.046 49 L HA -0.072 4.268 4.340 0.000 0.000 0.208 49 L C 2.413 179.216 176.870 -0.111 0.000 1.077 49 L CA 2.402 57.136 54.840 -0.176 0.000 0.747 49 L CB -0.856 41.083 42.059 -0.199 0.000 0.896 49 L HN 0.219 nan 8.230 nan 0.000 0.432 50 A N -1.108 121.654 122.820 -0.095 0.000 1.929 50 A HA -0.112 4.208 4.320 0.000 0.000 0.216 50 A C 2.126 179.652 177.584 -0.097 0.000 1.176 50 A CA 1.462 53.453 52.037 -0.076 0.000 0.628 50 A CB -0.430 18.535 19.000 -0.060 0.000 0.816 50 A HN 0.526 nan 8.150 nan 0.000 0.444 51 E N 0.111 120.230 120.200 -0.135 0.000 2.170 51 E HA -0.010 4.340 4.350 0.000 0.000 0.191 51 E C 0.529 177.055 176.600 -0.123 0.000 0.981 51 E CA 0.071 56.385 56.400 -0.143 0.000 0.830 51 E CB -0.118 29.463 29.700 -0.198 0.000 0.775 51 E HN 0.493 nan 8.360 nan 0.000 0.470 52 R N 0.029 120.452 120.500 -0.128 0.000 2.537 52 R HA 0.192 4.532 4.340 0.000 0.000 0.280 52 R C 0.992 177.245 176.300 -0.079 0.000 1.058 52 R CA 0.904 56.939 56.100 -0.107 0.000 1.057 52 R CB 0.458 30.689 30.300 -0.115 0.000 0.973 52 R HN 0.308 nan 8.270 nan 0.000 0.438 53 G N 0.983 109.744 108.800 -0.064 0.000 2.259 53 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 53 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 53 G C -0.091 174.780 174.900 -0.047 0.000 1.001 53 G CA -0.136 44.934 45.100 -0.049 0.000 0.627 53 G HN 0.808 nan 8.290 nan 0.000 0.501 54 A N 1.551 124.337 122.820 -0.057 0.000 2.253 54 A HA 0.748 5.068 4.320 0.000 0.000 0.316 54 A C -2.048 175.507 177.584 -0.049 0.000 1.327 54 A CA -1.196 50.811 52.037 -0.051 0.000 0.917 54 A CB 0.483 19.448 19.000 -0.059 0.000 1.162 54 A HN 0.129 nan 8.150 nan 0.000 0.535 55 P HA 0.261 nan 4.420 nan 0.000 0.262 55 P C 1.157 178.435 177.300 -0.036 0.000 1.182 55 P CA 1.853 64.932 63.100 -0.035 0.000 0.761 55 P CB 0.704 32.388 31.700 -0.027 0.000 0.795 56 G N 1.950 110.728 108.800 -0.037 0.000 2.217 56 G HA2 -0.194 3.767 3.960 0.000 0.000 0.246 56 G HA3 -0.194 3.767 3.960 0.000 0.000 0.246 56 G C 0.475 175.346 174.900 -0.048 0.000 0.990 56 G CA -0.040 45.039 45.100 -0.036 0.000 0.627 56 G HN 0.863 nan 8.290 nan 0.000 0.522 57 A N -0.083 122.700 122.820 -0.062 0.000 2.462 57 A HA 0.625 4.945 4.320 0.000 0.000 0.243 57 A C 1.054 178.585 177.584 -0.087 0.000 1.076 57 A CA 1.313 53.299 52.037 -0.085 0.000 0.773 57 A CB 0.301 19.239 19.000 -0.104 0.000 1.010 57 A HN 0.515 nan 8.150 nan 0.000 0.493 58 Q N 0.468 120.209 119.800 -0.099 0.000 2.280 58 Q HA 0.135 4.475 4.340 0.000 0.000 0.228 58 Q C -0.202 175.729 176.000 -0.116 0.000 0.857 58 Q CA -0.217 55.536 55.803 -0.084 0.000 0.939 58 Q CB 0.396 29.105 28.738 -0.048 0.000 1.114 58 Q HN 0.590 nan 8.270 nan 0.000 0.514 59 L N 2.502 123.613 121.223 -0.188 0.000 2.583 59 L HA 0.193 4.533 4.340 0.000 0.000 0.239 59 L C 0.476 177.202 176.870 -0.240 0.000 1.347 59 L CA 0.404 55.087 54.840 -0.261 0.000 1.246 59 L CB -0.266 41.501 42.059 -0.488 0.000 1.496 59 L HN 0.204 nan 8.230 nan 0.000 0.413 60 I N -2.204 118.251 120.570 -0.191 0.000 4.147 60 I HA 0.342 4.512 4.170 0.000 0.000 0.329 60 I C -0.170 175.775 176.117 -0.286 0.000 1.424 60 I CA -0.084 61.082 61.300 -0.223 0.000 1.127 60 I CB 0.246 38.147 38.000 -0.166 0.000 1.128 60 I HN 0.316 nan 8.210 nan 0.000 0.417 61 T N -3.451 110.945 114.554 -0.263 0.000 2.900 61 T HA 0.466 4.816 4.350 0.000 0.000 0.295 61 T C 0.202 174.744 174.700 -0.264 0.000 1.044 61 T CA -0.507 61.418 62.100 -0.291 0.000 0.995 61 T CB 1.582 70.386 68.868 -0.107 0.000 1.072 61 T HN 0.135 nan 8.240 nan 0.000 0.473 62 Y N 0.758 121.087 120.300 0.048 0.000 2.242 62 Y HA 0.093 4.643 4.550 0.000 0.000 0.291 62 Y C -0.707 175.264 175.900 0.119 0.000 1.137 62 Y CA 0.849 59.000 58.100 0.085 0.000 1.181 62 Y CB -1.925 36.591 38.460 0.093 0.000 0.989 62 Y HN 0.508 nan 8.280 nan 0.000 0.527 63 P HA -0.194 nan 4.420 nan 0.000 0.215 63 P C 1.127 178.563 177.300 0.226 0.000 1.157 63 P CA 1.990 65.209 63.100 0.197 0.000 0.863 63 P CB -0.122 31.659 31.700 0.134 0.000 0.787 64 R N -0.174 120.443 120.500 0.196 0.000 2.148 64 R HA 0.095 4.435 4.340 0.000 0.000 0.223 64 R C 2.022 178.535 176.300 0.355 0.000 1.088 64 R CA 1.425 57.695 56.100 0.282 0.000 0.985 64 R CB -1.293 29.124 30.300 0.194 0.000 0.880 64 R HN 0.026 nan 8.270 nan 0.000 0.451 65 A N 1.824 124.797 122.820 0.256 0.000 1.930 65 A HA -0.070 4.250 4.320 0.000 0.000 0.217 65 A C 2.127 179.968 177.584 0.429 0.000 1.175 65 A CA 0.908 53.134 52.037 0.316 0.000 0.627 65 A CB -0.341 18.767 19.000 0.179 0.000 0.815 65 A HN 0.330 nan 8.150 nan 0.000 0.443 66 L N -0.579 120.853 121.223 0.349 0.000 2.093 66 L HA -0.110 4.230 4.340 0.000 0.000 0.208 66 L C 2.236 179.279 176.870 0.290 0.000 1.085 66 L CA 2.021 57.036 54.840 0.291 0.000 0.755 66 L CB -0.709 41.498 42.059 0.247 0.000 0.904 66 L HN 0.715 nan 8.230 nan 0.000 0.435 67 W N -0.758 120.640 121.300 0.164 0.000 2.355 67 W HA -0.294 4.366 4.660 0.000 0.000 0.309 67 W C 2.193 178.798 176.519 0.143 0.000 1.206 67 W CA 1.279 58.704 57.345 0.133 0.000 1.284 67 W CB -0.917 28.625 29.460 0.136 0.000 1.145 67 W HN 0.461 nan 8.180 nan 0.000 0.502 68 W N 2.282 123.487 121.300 -0.159 0.000 2.338 68 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 68 W C 2.444 178.822 176.519 -0.235 0.000 1.212 68 W CA 3.452 60.622 57.345 -0.291 0.000 1.264 68 W CB -0.828 28.587 29.460 -0.075 0.000 1.142 68 W HN -0.048 nan 8.180 nan 0.000 0.512 69 A N -0.171 122.476 122.820 -0.289 0.000 1.933 69 A HA -0.220 4.100 4.320 0.000 0.000 0.218 69 A C 2.005 179.287 177.584 -0.502 0.000 1.175 69 A CA 1.935 53.625 52.037 -0.578 0.000 0.628 69 A CB -1.486 17.463 19.000 -0.085 0.000 0.814 69 A HN 0.444 nan 8.150 nan 0.000 0.444 70 C N 0.088 119.191 119.300 -0.328 0.000 2.453 70 C HA -0.087 4.373 4.460 0.000 0.000 0.277 70 C C 2.580 177.316 174.990 -0.424 0.000 1.262 70 C CA 1.146 59.999 59.018 -0.274 0.000 1.718 70 C CB -1.343 26.345 27.740 -0.087 0.000 2.031 70 C HN 0.865 nan 8.230 nan 0.000 0.480 71 E N 0.300 120.090 120.200 -0.683 0.000 2.418 71 E HA -0.098 4.252 4.350 0.000 0.000 0.197 71 E C 1.449 177.706 176.600 -0.571 0.000 1.026 71 E CA 1.360 57.352 56.400 -0.680 0.000 0.862 71 E CB -0.380 28.766 29.700 -0.924 0.000 0.799 71 E HN 0.521 nan 8.360 nan 0.000 0.518 72 T N 0.627 114.788 114.554 -0.654 0.000 2.901 72 T HA 0.111 4.461 4.350 0.000 0.000 0.252 72 T C 2.034 176.501 174.700 -0.388 0.000 1.035 72 T CA 0.833 62.588 62.100 -0.575 0.000 1.142 72 T CB -0.134 68.192 68.868 -0.903 0.000 0.869 72 T HN 0.356 nan 8.240 nan 0.000 0.442 73 A N 1.933 124.531 122.820 -0.371 0.000 1.978 73 A HA -0.119 4.201 4.320 0.000 0.000 0.220 73 A C 2.439 179.912 177.584 -0.185 0.000 1.170 73 A CA 2.143 54.038 52.037 -0.236 0.000 0.636 73 A CB -1.088 17.797 19.000 -0.192 0.000 0.810 73 A HN 0.607 nan 8.150 nan 0.000 0.448 74 T N -3.579 110.851 114.554 -0.208 0.000 3.129 74 T HA 0.153 4.503 4.350 0.000 0.000 0.251 74 T C 0.971 175.570 174.700 -0.168 0.000 1.117 74 T CA 1.450 63.455 62.100 -0.159 0.000 1.034 74 T CB -0.809 67.967 68.868 -0.154 0.000 0.968 74 T HN 1.526 nan 8.240 nan 0.000 0.526 75 T N -1.484 112.949 114.554 -0.202 0.000 5.334 75 T HA -0.245 4.105 4.350 0.000 0.000 0.288 75 T C 1.008 175.580 174.700 -0.214 0.000 1.733 75 T CA 0.661 62.650 62.100 -0.185 0.000 2.925 75 T CB -2.802 65.992 68.868 -0.124 0.000 1.649 75 T HN 0.359 nan 8.240 nan 0.000 1.007 76 V N 1.172 120.909 119.914 -0.296 0.000 2.323 76 V HA 0.286 4.406 4.120 0.000 0.000 0.244 76 V C 2.648 178.499 176.094 -0.405 0.000 1.041 76 V CA 1.821 63.890 62.300 -0.384 0.000 1.025 76 V CB -1.326 30.156 31.823 -0.569 0.000 0.656 76 V HN 1.883 nan 8.190 nan 0.000 0.451 77 G N -0.269 108.293 108.800 -0.397 0.000 2.338 77 G HA2 -0.309 3.651 3.960 0.000 0.000 0.296 77 G HA3 -0.309 3.651 3.960 0.000 0.000 0.296 77 G C -0.057 174.765 174.900 -0.130 0.000 1.040 77 G CA 0.446 45.404 45.100 -0.236 0.000 1.004 77 G HN 0.486 nan 8.290 nan 0.000 0.509 78 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 78 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 78 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 78 Y CB 0.000 38.532 38.460 0.120 0.000 1.050 78 Y HN 0.000 nan 8.280 nan 0.000 0.758