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 3iwc_1_A DATA FIRST_RESID 64 DATA SEQUENCE HLTIHTWPEY GYAAIDLFTC GEDVDPWKAF EHLKKALKAK RVHVVEHERG DATA SEQUENCE RYDEIGIP 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.338 175.328 0.017 0.000 0.993 64 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 64 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 65 L N 2.673 123.948 121.223 0.086 0.000 2.287 65 L HA 0.513 4.853 4.340 0.000 0.000 0.287 65 L C 0.581 177.523 176.870 0.120 0.000 1.022 65 L CA -0.092 54.793 54.840 0.075 0.000 0.814 65 L CB 1.373 43.447 42.059 0.025 0.000 1.217 65 L HN 0.921 nan 8.230 nan 0.000 0.420 66 T N 1.407 116.048 114.554 0.145 0.000 2.907 66 T HA 0.856 5.206 4.350 0.000 0.000 0.292 66 T C -0.577 174.089 174.700 -0.056 0.000 1.043 66 T CA -0.704 61.425 62.100 0.048 0.000 1.003 66 T CB 1.982 70.932 68.868 0.137 0.000 1.084 66 T HN 0.468 nan 8.240 nan 0.000 0.483 67 I N 1.230 121.642 120.570 -0.263 0.000 2.692 67 I HA 0.468 4.638 4.170 0.000 0.000 0.293 67 I C -1.647 174.145 176.117 -0.541 0.000 1.200 67 I CA -0.786 60.363 61.300 -0.253 0.000 1.036 67 I CB 1.748 39.667 38.000 -0.135 0.000 1.258 67 I HN 0.820 nan 8.210 nan 0.000 0.421 68 H N 5.147 124.239 119.070 0.036 0.000 2.823 68 H HA 0.348 4.904 4.556 0.000 0.000 0.332 68 H C -0.746 174.586 175.328 0.007 0.000 0.980 68 H CA -0.508 55.525 56.048 -0.025 0.000 1.286 68 H CB 2.007 31.811 29.762 0.069 0.000 1.541 68 H HN 0.618 nan 8.280 nan 0.000 0.521 69 T N -0.106 114.416 114.554 -0.054 0.000 2.895 69 T HA 0.345 4.695 4.350 0.000 0.000 0.283 69 T C -0.185 174.512 174.700 -0.005 0.000 1.014 69 T CA -0.788 61.342 62.100 0.049 0.000 1.037 69 T CB 1.595 70.459 68.868 -0.007 0.000 1.006 69 T HN 0.536 nan 8.240 nan 0.000 0.468 70 W N 2.743 124.119 121.300 0.127 0.000 2.319 70 W HA 0.291 4.951 4.660 -0.000 0.000 0.288 70 W C -2.518 174.058 176.519 0.096 0.000 0.959 70 W CA -2.182 55.270 57.345 0.179 0.000 1.784 70 W CB 1.538 31.265 29.460 0.445 0.000 1.848 70 W HN 0.657 nan 8.180 nan 0.000 0.408 71 P HA -0.273 nan 4.420 nan 0.000 0.217 71 P C 1.728 179.046 177.300 0.030 0.000 1.148 71 P CA 1.996 65.138 63.100 0.071 0.000 0.828 71 P CB 0.189 31.894 31.700 0.008 0.000 0.783 72 E N -1.321 118.835 120.200 -0.073 0.000 2.418 72 E HA -0.175 4.175 4.350 0.000 0.000 0.197 72 E C 0.531 176.960 176.600 -0.284 0.000 1.026 72 E CA 1.318 57.571 56.400 -0.245 0.000 0.862 72 E CB -0.668 28.773 29.700 -0.432 0.000 0.799 72 E HN 0.353 nan 8.360 nan 0.000 0.518 73 Y N -0.263 120.152 120.300 0.193 0.000 2.500 73 Y HA 0.403 4.953 4.550 0.000 0.000 0.246 73 Y C 1.580 177.582 175.900 0.171 0.000 1.146 73 Y CA -0.309 57.886 58.100 0.159 0.000 1.230 73 Y CB 0.866 39.415 38.460 0.148 0.000 1.214 73 Y HN 0.154 nan 8.280 nan 0.000 0.526 74 G N 0.487 109.453 108.800 0.277 0.000 2.203 74 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 74 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 74 G C -0.255 174.805 174.900 0.267 0.000 1.012 74 G CA 0.552 45.778 45.100 0.210 0.000 0.749 74 G HN 0.435 nan 8.290 nan 0.000 0.512 75 Y N 0.416 120.854 120.300 0.230 0.000 2.409 75 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 75 Y C -0.099 175.974 175.900 0.289 0.000 1.033 75 Y CA -0.957 57.269 58.100 0.210 0.000 1.094 75 Y CB 1.847 40.397 38.460 0.150 0.000 1.210 75 Y HN 0.782 nan 8.280 nan 0.000 0.456 76 A N 4.022 126.385 122.820 -0.762 0.000 2.398 76 A HA 0.825 5.145 4.320 0.000 0.000 0.301 76 A C -1.552 175.593 177.584 -0.732 0.000 1.041 76 A CA -0.403 51.314 52.037 -0.533 0.000 0.711 76 A CB 0.703 19.601 19.000 -0.171 0.000 1.240 76 A HN 1.215 nan 8.150 nan 0.000 0.420 77 A N 2.888 125.520 122.820 -0.312 0.000 2.253 77 A HA 0.703 5.023 4.320 0.000 0.000 0.316 77 A C -0.491 177.156 177.584 0.105 0.000 1.327 77 A CA -0.176 51.872 52.037 0.018 0.000 0.917 77 A CB -0.226 18.989 19.000 0.358 0.000 1.162 77 A HN 0.726 nan 8.150 nan 0.000 0.535 78 I N 2.046 122.663 120.570 0.078 0.000 2.433 78 I HA 0.339 4.509 4.170 0.000 0.000 0.292 78 I C -1.131 175.045 176.117 0.097 0.000 1.001 78 I CA -0.544 60.799 61.300 0.072 0.000 1.119 78 I CB 2.349 40.371 38.000 0.037 0.000 1.289 78 I HN 0.571 nan 8.210 nan 0.000 0.438 79 D N 6.711 127.178 120.400 0.111 0.000 2.502 79 D HA 0.547 5.187 4.640 0.000 0.000 0.249 79 D C -0.943 175.387 176.300 0.051 0.000 1.092 79 D CA -0.198 53.869 54.000 0.112 0.000 0.839 79 D CB 2.032 42.976 40.800 0.240 0.000 1.264 79 D HN 0.260 nan 8.370 nan 0.000 0.511 80 L N 3.073 124.280 121.223 -0.027 0.000 2.366 80 L HA 0.411 4.751 4.340 0.000 0.000 0.266 80 L C -1.141 175.699 176.870 -0.050 0.000 1.010 80 L CA -0.831 53.973 54.840 -0.060 0.000 0.879 80 L CB 0.761 42.755 42.059 -0.107 0.000 1.228 80 L HN 0.285 nan 8.230 nan 0.000 0.439 81 F N 3.704 123.467 119.950 -0.312 0.000 2.347 81 F HA 0.563 5.090 4.527 -0.000 0.000 0.366 81 F C 0.224 175.890 175.800 -0.222 0.000 1.107 81 F CA -1.001 56.805 58.000 -0.323 0.000 1.058 81 F CB 1.138 39.766 39.000 -0.619 0.000 1.236 81 F HN 0.424 nan 8.300 nan 0.000 0.456 82 T N 2.170 116.865 114.554 0.235 0.000 2.942 82 T HA 0.748 5.098 4.350 0.000 0.000 0.289 82 T C -0.826 173.933 174.700 0.097 0.000 1.044 82 T CA -0.668 61.463 62.100 0.051 0.000 1.023 82 T CB 1.579 70.463 68.868 0.027 0.000 1.123 82 T HN 0.573 nan 8.240 nan 0.000 0.512 83 C N 0.755 120.061 119.300 0.009 0.000 2.547 83 C HA 0.988 5.448 4.460 0.000 0.000 0.313 83 C C 0.701 175.709 174.990 0.030 0.000 1.191 83 C CA 0.265 59.303 59.018 0.033 0.000 1.474 83 C CB 0.468 28.200 27.740 -0.012 0.000 2.081 83 C HN 1.613 nan 8.230 nan 0.000 0.476 84 G N 3.005 111.833 108.800 0.047 0.000 3.067 84 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 84 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 84 G C 0.153 175.083 174.900 0.049 0.000 1.119 84 G CA -0.478 44.651 45.100 0.049 0.000 0.790 84 G HN 0.719 nan 8.290 nan 0.000 0.605 85 E N 0.464 120.697 120.200 0.055 0.000 2.171 85 E HA -0.132 4.218 4.350 0.000 0.000 0.197 85 E C 1.606 178.235 176.600 0.048 0.000 0.997 85 E CA 1.535 57.967 56.400 0.053 0.000 0.810 85 E CB 0.071 29.805 29.700 0.057 0.000 0.738 85 E HN 0.660 nan 8.360 nan 0.000 0.467 86 D N 0.177 120.602 120.400 0.041 0.000 2.363 86 D HA -0.015 4.625 4.640 0.000 0.000 0.226 86 D C 0.152 176.473 176.300 0.035 0.000 1.020 86 D CA 0.245 54.267 54.000 0.036 0.000 0.892 86 D CB 0.617 41.434 40.800 0.028 0.000 0.900 86 D HN -0.050 nan 8.370 nan 0.000 0.531 87 V N 1.569 121.505 119.914 0.037 0.000 2.370 87 V HA 0.150 4.270 4.120 0.000 0.000 0.283 87 V C -0.158 175.967 176.094 0.052 0.000 1.023 87 V CA -0.832 61.489 62.300 0.035 0.000 0.857 87 V CB 2.225 34.060 31.823 0.020 0.000 0.985 87 V HN -0.132 nan 8.190 nan 0.000 0.443 88 D N 7.186 127.625 120.400 0.064 0.000 2.392 88 D HA 0.367 5.007 4.640 0.000 0.000 0.228 88 D C -1.347 175.002 176.300 0.082 0.000 1.074 88 D CA -1.933 52.128 54.000 0.101 0.000 0.838 88 D CB 2.552 43.431 40.800 0.131 0.000 1.067 88 D HN 0.262 nan 8.370 nan 0.000 0.511 89 P HA -0.060 nan 4.420 nan 0.000 0.223 89 P C 1.192 178.427 177.300 -0.108 0.000 1.151 89 P CA 0.497 63.547 63.100 -0.084 0.000 0.787 89 P CB 0.127 31.711 31.700 -0.194 0.000 0.788 90 W N 1.024 122.369 121.300 0.076 0.000 2.465 90 W HA -0.017 4.643 4.660 0.000 0.000 0.268 90 W C 2.205 178.843 176.519 0.198 0.000 1.242 90 W CA 0.448 57.868 57.345 0.124 0.000 1.248 90 W CB -0.287 29.199 29.460 0.042 0.000 1.118 90 W HN -0.111 nan 8.180 nan 0.000 0.587 91 K N -0.159 120.412 120.400 0.286 0.000 2.116 91 K HA 0.077 4.397 4.320 0.000 0.000 0.203 91 K C 2.115 178.825 176.600 0.183 0.000 1.052 91 K CA 1.190 57.608 56.287 0.219 0.000 0.952 91 K CB -1.126 31.456 32.500 0.136 0.000 0.729 91 K HN 0.127 nan 8.250 nan 0.000 0.446 92 A N 1.317 124.218 122.820 0.135 0.000 1.902 92 A HA -0.179 4.141 4.320 0.000 0.000 0.217 92 A C 2.118 179.775 177.584 0.123 0.000 1.181 92 A CA 1.397 53.495 52.037 0.102 0.000 0.623 92 A CB -0.780 18.247 19.000 0.046 0.000 0.818 92 A HN 0.310 nan 8.150 nan 0.000 0.443 93 F N 0.954 120.900 119.950 -0.006 0.000 2.069 93 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 93 F C 2.113 177.962 175.800 0.082 0.000 1.113 93 F CA 2.402 60.398 58.000 -0.007 0.000 1.214 93 F CB -0.385 38.571 39.000 -0.073 0.000 0.978 93 F HN 0.284 nan 8.300 nan 0.000 0.474 94 E N -0.261 119.986 120.200 0.078 0.000 2.085 94 E HA -0.293 4.057 4.350 0.000 0.000 0.194 94 E C 2.147 178.682 176.600 -0.110 0.000 0.994 94 E CA 1.947 58.319 56.400 -0.047 0.000 0.801 94 E CB -0.618 29.195 29.700 0.190 0.000 0.743 94 E HN 0.688 nan 8.360 nan 0.000 0.453 95 H N -0.544 118.477 119.070 -0.081 0.000 2.357 95 H HA 0.031 4.587 4.556 0.000 0.000 0.301 95 H C 1.917 177.176 175.328 -0.116 0.000 1.082 95 H CA 1.792 57.796 56.048 -0.074 0.000 1.342 95 H CB -0.157 29.585 29.762 -0.034 0.000 1.389 95 H HN 0.168 nan 8.280 nan 0.000 0.511 96 L N 0.168 121.258 121.223 -0.222 0.000 2.072 96 L HA -0.129 4.211 4.340 0.000 0.000 0.205 96 L C 2.699 179.385 176.870 -0.306 0.000 1.079 96 L CA 1.268 55.957 54.840 -0.252 0.000 0.752 96 L CB -0.488 41.494 42.059 -0.129 0.000 0.906 96 L HN 0.227 nan 8.230 nan 0.000 0.436 97 K N 1.372 121.513 120.400 -0.433 0.000 2.074 97 K HA -0.268 4.052 4.320 0.000 0.000 0.209 97 K C 2.079 178.527 176.600 -0.253 0.000 1.048 97 K CA 1.834 57.884 56.287 -0.395 0.000 0.926 97 K CB -0.104 32.018 32.500 -0.630 0.000 0.713 97 K HN 0.235 nan 8.250 nan 0.000 0.444 98 K N -0.075 120.165 120.400 -0.267 0.000 2.001 98 K HA -0.086 4.234 4.320 0.000 0.000 0.208 98 K C 2.052 178.527 176.600 -0.209 0.000 1.048 98 K CA 1.295 57.461 56.287 -0.203 0.000 0.932 98 K CB -0.232 32.155 32.500 -0.188 0.000 0.715 98 K HN 0.152 nan 8.250 nan 0.000 0.437 99 A N 0.664 123.294 122.820 -0.317 0.000 1.972 99 A HA -0.099 4.221 4.320 0.000 0.000 0.219 99 A C 1.823 179.315 177.584 -0.153 0.000 1.169 99 A CA 1.241 53.121 52.037 -0.261 0.000 0.635 99 A CB -0.268 18.509 19.000 -0.371 0.000 0.810 99 A HN 0.308 nan 8.150 nan 0.000 0.446 100 L N -1.433 119.703 121.223 -0.145 0.000 2.585 100 L HA 0.182 4.522 4.340 0.000 0.000 0.226 100 L C 0.602 177.433 176.870 -0.065 0.000 1.113 100 L CA 0.613 55.399 54.840 -0.089 0.000 0.876 100 L CB -0.304 41.706 42.059 -0.082 0.000 1.072 100 L HN 0.359 nan 8.230 nan 0.000 0.468 101 K N -0.460 119.893 120.400 -0.079 0.000 3.071 101 K HA -0.199 4.121 4.320 0.000 0.000 0.265 101 K C 0.443 177.028 176.600 -0.025 0.000 1.060 101 K CA 0.455 56.712 56.287 -0.050 0.000 0.767 101 K CB -1.823 30.657 32.500 -0.032 0.000 1.241 101 K HN 0.329 nan 8.250 nan 0.000 0.486 102 A N 1.164 123.965 122.820 -0.032 0.000 2.511 102 A HA 0.062 4.382 4.320 0.000 0.000 0.242 102 A C 0.988 178.586 177.584 0.023 0.000 1.069 102 A CA 0.200 52.241 52.037 0.007 0.000 0.763 102 A CB 0.281 19.287 19.000 0.010 0.000 1.001 102 A HN 0.373 nan 8.150 nan 0.000 0.498 103 K N 0.426 120.852 120.400 0.044 0.000 2.367 103 K HA 0.124 4.444 4.320 0.000 0.000 0.194 103 K C 0.558 177.197 176.600 0.066 0.000 1.027 103 K CA 0.416 56.731 56.287 0.047 0.000 1.075 103 K CB 0.382 32.907 32.500 0.042 0.000 0.845 103 K HN 0.697 nan 8.250 nan 0.000 0.529 104 R N 0.751 121.302 120.500 0.086 0.000 2.561 104 R HA 0.247 4.587 4.340 0.000 0.000 0.266 104 R C -1.791 174.596 176.300 0.145 0.000 1.091 104 R CA -0.622 55.541 56.100 0.106 0.000 0.927 104 R CB 1.738 32.093 30.300 0.091 0.000 1.240 104 R HN -0.042 nan 8.270 nan 0.000 0.449 105 V N -0.267 119.753 119.914 0.177 0.000 3.114 105 V HA 0.662 4.782 4.120 0.000 0.000 0.308 105 V C -1.497 174.737 176.094 0.233 0.000 1.168 105 V CA -0.749 61.689 62.300 0.229 0.000 1.015 105 V CB 2.102 34.118 31.823 0.322 0.000 1.050 105 V HN 0.899 nan 8.190 nan 0.000 0.433 106 H N 1.435 120.584 119.070 0.132 0.000 2.782 106 H HA 0.808 5.364 4.556 0.000 0.000 0.347 106 H C -2.154 173.218 175.328 0.073 0.000 1.038 106 H CA -0.327 55.773 56.048 0.085 0.000 1.255 106 H CB 2.159 31.960 29.762 0.065 0.000 1.623 106 H HN 0.720 nan 8.280 nan 0.000 0.525 107 V N 5.648 125.392 119.914 -0.283 0.000 2.638 107 V HA 0.299 4.419 4.120 0.000 0.000 0.306 107 V C -0.280 175.672 176.094 -0.236 0.000 1.052 107 V CA -0.850 61.352 62.300 -0.164 0.000 0.885 107 V CB 1.935 33.683 31.823 -0.124 0.000 0.999 107 V HN 0.504 nan 8.190 nan 0.000 0.424 108 V N 3.446 123.259 119.914 -0.168 0.000 2.417 108 V HA 0.457 4.577 4.120 0.000 0.000 0.291 108 V C -0.085 175.838 176.094 -0.286 0.000 1.024 108 V CA -0.491 61.673 62.300 -0.225 0.000 0.861 108 V CB 1.724 33.408 31.823 -0.232 0.000 0.985 108 V HN 0.991 nan 8.190 nan 0.000 0.436 109 E N 4.223 124.279 120.200 -0.242 0.000 2.113 109 E HA 0.364 4.714 4.350 0.000 0.000 0.273 109 E C -0.966 175.496 176.600 -0.230 0.000 0.924 109 E CA -0.627 55.666 56.400 -0.179 0.000 0.764 109 E CB 0.632 30.348 29.700 0.027 0.000 1.104 109 E HN 0.732 nan 8.360 nan 0.000 0.406 110 H N 3.105 122.118 119.070 -0.095 0.000 2.479 110 H HA 0.266 4.822 4.556 0.000 0.000 0.335 110 H C -0.599 174.649 175.328 -0.133 0.000 1.142 110 H CA -0.497 55.482 56.048 -0.114 0.000 1.234 110 H CB 1.500 31.166 29.762 -0.160 0.000 1.503 110 H HN 0.577 nan 8.280 nan 0.000 0.510 111 E N 2.835 123.056 120.200 0.035 0.000 2.055 111 E HA 0.199 4.549 4.350 0.000 0.000 0.274 111 E C -0.135 176.422 176.600 -0.072 0.000 0.949 111 E CA -0.860 55.518 56.400 -0.037 0.000 0.775 111 E CB 0.966 30.643 29.700 -0.038 0.000 1.097 111 E HN 0.154 nan 8.360 nan 0.000 0.404 112 R N 1.207 121.639 120.500 -0.114 0.000 2.297 112 R HA 0.299 4.639 4.340 0.000 0.000 0.308 112 R C 0.552 176.836 176.300 -0.026 0.000 1.029 112 R CA -0.510 55.522 56.100 -0.113 0.000 0.929 112 R CB 0.889 31.046 30.300 -0.239 0.000 1.046 112 R HN 0.837 nan 8.270 nan 0.000 0.461 113 G N 3.291 112.085 108.800 -0.011 0.000 2.353 113 G HA2 -0.329 3.631 3.960 0.000 0.000 0.294 113 G HA3 -0.329 3.631 3.960 0.000 0.000 0.294 113 G C -0.000 174.881 174.900 -0.031 0.000 1.077 113 G CA -0.107 45.002 45.100 0.016 0.000 1.098 113 G HN 0.548 nan 8.290 nan 0.000 0.511 114 R N -0.580 119.896 120.500 -0.039 0.000 2.570 114 R HA 0.191 4.531 4.340 0.000 0.000 0.277 114 R C 1.366 177.693 176.300 0.044 0.000 1.039 114 R CA -0.352 55.710 56.100 -0.064 0.000 1.065 114 R CB 0.256 30.543 30.300 -0.022 0.000 0.964 114 R HN 0.383 nan 8.270 nan 0.000 0.428 115 Y N 1.685 122.000 120.300 0.025 0.000 2.151 115 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 115 Y C 2.137 178.047 175.900 0.017 0.000 1.166 115 Y CA 1.777 59.890 58.100 0.022 0.000 1.163 115 Y CB -0.424 38.048 38.460 0.021 0.000 0.974 115 Y HN 0.689 nan 8.280 nan 0.000 0.511 116 D N -0.585 119.923 120.400 0.179 0.000 2.312 116 D HA -0.127 4.513 4.640 0.000 0.000 0.211 116 D C 1.324 177.667 176.300 0.072 0.000 0.964 116 D CA 0.934 54.995 54.000 0.102 0.000 0.877 116 D CB -0.137 40.709 40.800 0.075 0.000 0.924 116 D HN 0.326 nan 8.370 nan 0.000 0.515 117 E N 0.673 120.916 120.200 0.071 0.000 2.102 117 E HA 0.036 4.386 4.350 0.000 0.000 0.190 117 E C 2.468 179.100 176.600 0.054 0.000 0.971 117 E CA 0.361 56.790 56.400 0.049 0.000 0.821 117 E CB 0.117 29.837 29.700 0.034 0.000 0.777 117 E HN 0.576 nan 8.360 nan 0.000 0.460 118 I N -2.001 118.615 120.570 0.077 0.000 2.185 118 I HA 0.217 4.387 4.170 0.000 0.000 0.235 118 I C 1.039 177.193 176.117 0.062 0.000 1.069 118 I CA 1.173 62.517 61.300 0.074 0.000 1.354 118 I CB -0.164 37.897 38.000 0.102 0.000 1.093 118 I HN 0.031 nan 8.210 nan 0.000 0.411 119 G N 1.327 110.170 108.800 0.071 0.000 3.112 119 G HA2 0.220 4.180 3.960 0.000 0.000 0.234 119 G HA3 0.220 4.180 3.960 0.000 0.000 0.234 119 G C -0.246 174.663 174.900 0.015 0.000 3.847 119 G CA -0.463 44.661 45.100 0.039 0.000 0.449 119 G HN 0.193 nan 8.290 nan 0.000 0.332 120 I N 0.102 120.674 120.570 0.004 0.000 3.673 120 I HA 0.162 4.332 4.170 0.000 0.000 0.281 120 I C -0.159 175.916 176.117 -0.069 0.000 1.182 120 I CA 0.418 61.666 61.300 -0.085 0.000 1.391 120 I CB -1.499 36.361 38.000 -0.233 0.000 1.383 120 I HN 0.420 nan 8.210 nan 0.000 0.456 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 121 P CB 0.000 31.707 31.700 0.012 0.000 0.726