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 1k78_1_I DATA FIRST_RESID 84 DATA SEQUENCE GGSKPKVATP KVVEKIAEYK RQNPTMFAWE IRDRLLAERV CDNDTVPSVS DATA SEQUENCE SINRIIRT 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 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 84 G C 0.000 174.900 174.900 -0.000 0.000 0.946 84 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 85 G N -0.171 108.629 108.800 -0.000 0.000 2.463 85 G HA2 0.713 4.673 3.960 -0.000 0.000 0.211 85 G HA3 0.713 4.673 3.960 -0.000 0.000 0.211 85 G C 0.373 175.273 174.900 0.000 0.000 1.881 85 G CA 1.048 46.148 45.100 0.000 0.000 0.722 85 G HN 1.644 nan 8.290 nan 0.000 0.709 86 S N -1.589 114.111 115.700 -0.000 0.000 2.672 86 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 86 S C -1.827 172.773 174.600 -0.001 0.000 1.171 86 S CA -0.674 57.526 58.200 -0.000 0.000 0.817 86 S CB 1.549 64.749 63.200 0.000 0.000 1.150 86 S HN 0.317 nan 8.310 nan 0.000 0.478 87 K N 0.982 121.381 120.400 -0.001 0.000 2.340 87 K HA 0.615 4.935 4.320 -0.000 0.000 0.244 87 K C -2.735 173.864 176.600 -0.002 0.000 0.973 87 K CA -2.020 54.266 56.287 -0.002 0.000 0.828 87 K CB 0.891 33.390 32.500 -0.002 0.000 1.226 87 K HN 0.404 nan 8.250 nan 0.000 0.437 88 P HA 0.060 nan 4.420 nan 0.000 0.267 88 P C -0.260 177.038 177.300 -0.003 0.000 1.200 88 P CA -0.018 63.079 63.100 -0.004 0.000 0.772 88 P CB 0.622 32.318 31.700 -0.006 0.000 0.855 89 K N 0.604 121.003 120.400 -0.002 0.000 2.511 89 K HA 0.164 4.484 4.320 -0.000 0.000 0.209 89 K C 0.855 177.454 176.600 -0.000 0.000 1.301 89 K CA 0.083 56.370 56.287 -0.000 0.000 0.967 89 K CB 0.760 33.261 32.500 0.002 0.000 1.109 89 K HN 0.190 nan 8.250 nan 0.000 0.561 90 V N -0.520 119.393 119.914 -0.002 0.000 3.245 90 V HA 0.275 4.395 4.120 -0.000 0.000 0.246 90 V C 0.176 176.265 176.094 -0.009 0.000 1.487 90 V CA 0.436 62.734 62.300 -0.002 0.000 1.154 90 V CB 1.208 33.033 31.823 0.003 0.000 0.971 90 V HN 0.106 nan 8.190 nan 0.000 0.443 91 A N 2.022 124.837 122.820 -0.009 0.000 2.426 91 A HA 0.314 4.634 4.320 -0.000 0.000 0.247 91 A C 1.006 178.578 177.584 -0.019 0.000 1.389 91 A CA 0.623 52.650 52.037 -0.015 0.000 1.129 91 A CB -1.543 17.450 19.000 -0.012 0.000 0.928 91 A HN 0.747 nan 8.150 nan 0.000 0.557 92 T N -2.992 111.551 114.554 -0.019 0.000 2.906 92 T HA 0.156 4.506 4.350 -0.000 0.000 0.320 92 T C -1.472 173.212 174.700 -0.027 0.000 1.088 92 T CA -0.673 61.415 62.100 -0.020 0.000 1.120 92 T CB 0.384 69.241 68.868 -0.017 0.000 1.000 92 T HN 0.134 nan 8.240 nan 0.000 0.550 93 P HA -0.113 nan 4.420 nan 0.000 0.217 93 P C 1.361 178.638 177.300 -0.038 0.000 1.148 93 P CA 1.318 64.401 63.100 -0.028 0.000 0.828 93 P CB 0.076 31.763 31.700 -0.021 0.000 0.783 94 K N -0.893 119.485 120.400 -0.036 0.000 2.031 94 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 94 K C 1.937 178.495 176.600 -0.069 0.000 1.049 94 K CA 1.159 57.419 56.287 -0.044 0.000 0.939 94 K CB -0.797 31.684 32.500 -0.031 0.000 0.717 94 K HN 0.006 nan 8.250 nan 0.000 0.438 95 V N 1.223 121.098 119.914 -0.065 0.000 2.427 95 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 95 V C 2.223 178.246 176.094 -0.117 0.000 1.051 95 V CA 1.342 63.588 62.300 -0.090 0.000 1.048 95 V CB -0.259 31.530 31.823 -0.058 0.000 0.666 95 V HN 0.076 nan 8.190 nan 0.000 0.456 96 V N -0.220 119.644 119.914 -0.084 0.000 2.626 96 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 96 V C 2.388 178.422 176.094 -0.099 0.000 1.067 96 V CA 2.041 64.293 62.300 -0.081 0.000 1.081 96 V CB -0.395 31.397 31.823 -0.051 0.000 0.686 96 V HN 0.624 nan 8.190 nan 0.000 0.468 97 E N -0.456 119.684 120.200 -0.100 0.000 2.112 97 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 97 E C 2.253 178.759 176.600 -0.156 0.000 0.979 97 E CA 0.520 56.861 56.400 -0.098 0.000 0.814 97 E CB 0.121 29.780 29.700 -0.069 0.000 0.762 97 E HN 0.301 nan 8.360 nan 0.000 0.460 98 K N 0.690 120.948 120.400 -0.236 0.000 2.057 98 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 98 K C 2.089 178.249 176.600 -0.732 0.000 1.050 98 K CA 0.759 56.774 56.287 -0.453 0.000 0.935 98 K CB -0.314 31.885 32.500 -0.501 0.000 0.715 98 K HN 0.261 nan 8.250 nan 0.000 0.439 99 I N 0.870 121.135 120.570 -0.507 0.000 2.208 99 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 99 I C 2.347 178.351 176.117 -0.188 0.000 1.097 99 I CA 1.331 62.414 61.300 -0.362 0.000 1.363 99 I CB -0.396 37.499 38.000 -0.175 0.000 1.051 99 I HN 0.042 nan 8.210 nan 0.000 0.413 100 A N 0.110 122.845 122.820 -0.142 0.000 1.933 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 100 A C 2.325 179.888 177.584 -0.034 0.000 1.175 100 A CA 1.856 53.853 52.037 -0.067 0.000 0.628 100 A CB -0.593 18.373 19.000 -0.057 0.000 0.814 100 A HN 0.520 nan 8.150 nan 0.000 0.444 101 E N -1.225 118.942 120.200 -0.055 0.000 2.152 101 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 101 E C 1.612 178.330 176.600 0.196 0.000 0.983 101 E CA 0.869 57.295 56.400 0.043 0.000 0.818 101 E CB -0.231 29.493 29.700 0.040 0.000 0.758 101 E HN 0.844 nan 8.360 nan 0.000 0.467 102 Y N -0.261 120.015 120.300 -0.038 0.000 2.314 102 Y HA -0.046 4.503 4.550 -0.001 0.000 0.293 102 Y C 2.259 178.124 175.900 -0.059 0.000 1.129 102 Y CA 0.021 58.090 58.100 -0.052 0.000 1.201 102 Y CB 0.262 38.688 38.460 -0.058 0.000 0.999 102 Y HN -0.086 nan 8.280 nan 0.000 0.541 103 K N 0.578 121.044 120.400 0.109 0.000 2.366 103 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 103 K C 1.821 178.431 176.600 0.016 0.000 1.044 103 K CA 0.523 56.829 56.287 0.033 0.000 0.973 103 K CB -0.115 32.390 32.500 0.009 0.000 0.767 103 K HN 0.355 nan 8.250 nan 0.000 0.475 104 R N 0.712 121.231 120.500 0.032 0.000 2.057 104 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 104 R C 2.273 178.576 176.300 0.005 0.000 1.136 104 R CA 1.151 57.260 56.100 0.016 0.000 0.952 104 R CB 0.049 30.363 30.300 0.022 0.000 0.848 104 R HN 0.240 nan 8.270 nan 0.000 0.430 105 Q N 0.418 120.225 119.800 0.013 0.000 2.030 105 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 105 Q C -0.062 175.916 176.000 -0.036 0.000 0.986 105 Q CA 1.381 57.175 55.803 -0.015 0.000 0.843 105 Q CB -0.012 28.707 28.738 -0.031 0.000 0.904 105 Q HN 0.370 nan 8.270 nan 0.000 0.420 106 N N -1.862 116.810 118.700 -0.047 0.000 2.747 106 N HA 0.143 4.883 4.740 -0.000 0.000 0.262 106 N C -2.889 172.572 175.510 -0.081 0.000 1.261 106 N CA -1.335 51.674 53.050 -0.069 0.000 0.809 106 N CB 1.274 39.706 38.487 -0.092 0.000 1.450 106 N HN -0.215 nan 8.380 nan 0.000 0.560 107 P HA -0.095 nan 4.420 nan 0.000 0.224 107 P C 1.211 178.440 177.300 -0.119 0.000 1.142 107 P CA 1.455 64.512 63.100 -0.071 0.000 0.778 107 P CB 0.044 31.714 31.700 -0.051 0.000 0.764 108 T N -5.377 109.083 114.554 -0.156 0.000 3.215 108 T HA 0.128 4.478 4.350 -0.000 0.000 0.254 108 T C 0.702 175.157 174.700 -0.408 0.000 1.149 108 T CA 0.012 61.963 62.100 -0.248 0.000 1.042 108 T CB -0.852 67.889 68.868 -0.211 0.000 0.966 108 T HN -0.011 nan 8.240 nan 0.000 0.534 109 M N 1.552 120.968 119.600 -0.307 0.000 2.243 109 M HA 0.368 4.848 4.480 -0.000 0.000 0.341 109 M C -0.459 175.632 176.300 -0.349 0.000 1.130 109 M CA -0.285 54.811 55.300 -0.340 0.000 1.162 109 M CB 0.331 32.813 32.600 -0.197 0.000 1.497 109 M HN 0.072 nan 8.290 nan 0.000 0.456 110 F N 0.158 119.977 119.950 -0.218 0.000 2.378 110 F HA 0.398 4.926 4.527 0.001 0.000 0.325 110 F C 1.206 176.894 175.800 -0.187 0.000 1.097 110 F CA -0.364 57.554 58.000 -0.137 0.000 1.079 110 F CB 0.801 39.775 39.000 -0.044 0.000 1.240 110 F HN 0.719 nan 8.300 nan 0.000 0.519 111 A N 3.423 126.374 122.820 0.219 0.000 1.892 111 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 111 A C 1.978 179.635 177.584 0.122 0.000 1.188 111 A CA 1.999 54.121 52.037 0.142 0.000 0.631 111 A CB -1.386 17.717 19.000 0.172 0.000 0.822 111 A HN 0.934 nan 8.150 nan 0.000 0.447 112 W N 0.380 121.753 121.300 0.121 0.000 2.364 112 W HA -0.132 4.528 4.660 -0.001 0.000 0.281 112 W C 1.191 177.770 176.519 0.099 0.000 1.219 112 W CA 1.208 58.604 57.345 0.085 0.000 1.220 112 W CB -0.927 28.562 29.460 0.047 0.000 1.127 112 W HN 0.511 nan 8.180 nan 0.000 0.556 113 E N 0.981 120.710 120.200 -0.784 0.000 2.107 113 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 113 E C 2.322 178.766 176.600 -0.261 0.000 0.982 113 E CA 1.356 57.301 56.400 -0.759 0.000 0.809 113 E CB -0.289 28.875 29.700 -0.892 0.000 0.756 113 E HN 0.268 nan 8.360 nan 0.000 0.459 114 I N 0.898 121.401 120.570 -0.112 0.000 2.286 114 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 114 I C 2.697 178.888 176.117 0.124 0.000 1.115 114 I CA 0.867 62.221 61.300 0.090 0.000 1.392 114 I CB -0.225 37.841 38.000 0.110 0.000 1.065 114 I HN 0.039 nan 8.210 nan 0.000 0.418 115 R N 0.841 121.390 120.500 0.081 0.000 2.115 115 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 115 R C 1.666 178.026 176.300 0.100 0.000 1.111 115 R CA 1.673 57.835 56.100 0.104 0.000 0.976 115 R CB -0.141 30.235 30.300 0.127 0.000 0.870 115 R HN 0.301 nan 8.270 nan 0.000 0.445 116 D N -0.300 120.144 120.400 0.074 0.000 2.097 116 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 116 D C 2.057 178.375 176.300 0.029 0.000 0.984 116 D CA 1.109 55.147 54.000 0.062 0.000 0.826 116 D CB 0.013 40.833 40.800 0.034 0.000 0.973 116 D HN 0.085 nan 8.370 nan 0.000 0.460 117 R N -0.236 120.255 120.500 -0.015 0.000 2.073 117 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 117 R C 2.062 178.436 176.300 0.124 0.000 1.120 117 R CA 0.281 56.348 56.100 -0.055 0.000 0.967 117 R CB -0.515 29.561 30.300 -0.372 0.000 0.862 117 R HN 0.173 nan 8.270 nan 0.000 0.436 118 L N 1.092 122.485 121.223 0.284 0.000 2.349 118 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 118 L C 1.861 178.807 176.870 0.126 0.000 1.130 118 L CA 1.250 56.244 54.840 0.257 0.000 0.791 118 L CB -0.204 41.958 42.059 0.171 0.000 0.918 118 L HN 0.113 nan 8.230 nan 0.000 0.444 119 L N -2.016 119.265 121.223 0.098 0.000 2.425 119 L HA 0.309 4.649 4.340 -0.000 0.000 0.215 119 L C 2.286 179.189 176.870 0.054 0.000 1.065 119 L CA 1.346 56.227 54.840 0.068 0.000 0.842 119 L CB -0.461 41.638 42.059 0.066 0.000 1.033 119 L HN 0.083 nan 8.230 nan 0.000 0.474 120 A N -0.519 122.329 122.820 0.047 0.000 1.872 120 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 120 A C 1.880 179.481 177.584 0.029 0.000 1.187 120 A CA 1.267 53.321 52.037 0.029 0.000 0.614 120 A CB -0.519 18.486 19.000 0.009 0.000 0.826 120 A HN 0.535 nan 8.150 nan 0.000 0.442 121 E N -0.171 120.055 120.200 0.042 0.000 2.505 121 E HA -0.008 4.342 4.350 -0.000 0.000 0.197 121 E C -0.366 176.264 176.600 0.051 0.000 1.111 121 E CA -0.070 56.360 56.400 0.049 0.000 0.887 121 E CB -0.229 29.523 29.700 0.087 0.000 0.913 121 E HN 0.443 nan 8.360 nan 0.000 0.517 122 R N -0.422 120.106 120.500 0.046 0.000 3.416 122 R HA -0.183 4.157 4.340 -0.000 0.000 0.263 122 R C 0.630 176.953 176.300 0.038 0.000 1.053 122 R CA 0.176 56.298 56.100 0.037 0.000 0.705 122 R CB -2.281 28.036 30.300 0.027 0.000 1.124 122 R HN 0.100 nan 8.270 nan 0.000 0.444 123 V N -1.592 118.352 119.914 0.051 0.000 3.235 123 V HA -0.023 4.097 4.120 -0.000 0.000 0.259 123 V C 0.960 177.068 176.094 0.023 0.000 1.133 123 V CA 1.158 63.481 62.300 0.038 0.000 1.128 123 V CB 0.563 32.415 31.823 0.049 0.000 0.757 123 V HN 0.510 nan 8.190 nan 0.000 0.469 124 C N -0.474 118.844 119.300 0.030 0.000 2.985 124 C HA 0.424 4.884 4.460 -0.000 0.000 0.314 124 C C -0.683 174.323 174.990 0.026 0.000 1.215 124 C CA -1.346 57.685 59.018 0.023 0.000 1.414 124 C CB 1.863 29.617 27.740 0.023 0.000 1.842 124 C HN 0.350 nan 8.230 nan 0.000 0.477 125 D N 1.603 122.016 120.400 0.020 0.000 2.313 125 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 125 D C 0.822 177.136 176.300 0.023 0.000 1.094 125 D CA -0.033 53.980 54.000 0.020 0.000 0.925 125 D CB 0.752 41.561 40.800 0.016 0.000 1.188 125 D HN 0.622 nan 8.370 nan 0.000 0.430 126 N N 0.882 119.597 118.700 0.024 0.000 2.588 126 N HA -0.164 4.575 4.740 -0.000 0.000 0.190 126 N C -0.185 175.339 175.510 0.023 0.000 1.094 126 N CA 0.937 54.003 53.050 0.027 0.000 0.921 126 N CB 0.224 38.726 38.487 0.025 0.000 0.959 126 N HN 0.328 nan 8.380 nan 0.000 0.448 127 D N -2.427 117.984 120.400 0.019 0.000 2.469 127 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 127 D C 0.505 176.814 176.300 0.015 0.000 1.135 127 D CA 0.267 54.277 54.000 0.016 0.000 0.834 127 D CB 0.723 41.531 40.800 0.013 0.000 1.009 127 D HN 0.059 nan 8.370 nan 0.000 0.507 128 T N -0.471 114.093 114.554 0.016 0.000 3.004 128 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 128 T C 0.598 175.307 174.700 0.015 0.000 0.986 128 T CA -0.134 61.974 62.100 0.013 0.000 0.902 128 T CB 1.024 69.899 68.868 0.010 0.000 1.118 128 T HN -0.132 nan 8.240 nan 0.000 0.522 129 V N 4.469 124.396 119.914 0.022 0.000 2.529 129 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 129 V C -2.110 174.001 176.094 0.028 0.000 1.028 129 V CA -1.667 60.651 62.300 0.029 0.000 1.074 129 V CB 0.296 32.144 31.823 0.041 0.000 0.958 129 V HN 0.194 nan 8.190 nan 0.000 0.481 130 P HA 0.115 nan 4.420 nan 0.000 0.268 130 P C -0.110 177.212 177.300 0.037 0.000 1.208 130 P CA -0.014 63.100 63.100 0.023 0.000 0.777 130 P CB 0.381 32.090 31.700 0.015 0.000 0.875 131 S N 0.719 116.439 115.700 0.035 0.000 2.632 131 S HA 0.110 4.580 4.470 -0.000 0.000 0.267 131 S C 1.323 175.955 174.600 0.054 0.000 1.276 131 S CA -0.652 57.575 58.200 0.043 0.000 0.998 131 S CB 0.285 63.506 63.200 0.034 0.000 0.953 131 S HN 0.171 nan 8.310 nan 0.000 0.547 132 V N 2.126 122.082 119.914 0.070 0.000 2.380 132 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 132 V C 2.742 178.876 176.094 0.067 0.000 1.063 132 V CA 2.487 64.840 62.300 0.088 0.000 1.055 132 V CB -1.404 30.485 31.823 0.110 0.000 0.657 132 V HN 0.968 nan 8.190 nan 0.000 0.455 133 S N -0.305 115.426 115.700 0.051 0.000 2.368 133 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 133 S C 2.224 176.843 174.600 0.033 0.000 1.030 133 S CA 1.675 59.899 58.200 0.040 0.000 0.999 133 S CB -0.273 62.945 63.200 0.030 0.000 0.844 133 S HN 0.624 nan 8.310 nan 0.000 0.459 134 S N 1.561 117.279 115.700 0.030 0.000 2.368 134 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 134 S C 1.800 176.412 174.600 0.020 0.000 1.030 134 S CA 0.913 59.125 58.200 0.021 0.000 0.999 134 S CB -0.401 62.809 63.200 0.017 0.000 0.844 134 S HN 0.409 nan 8.310 nan 0.000 0.459 135 I N 2.194 122.781 120.570 0.029 0.000 2.208 135 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 135 I C 2.018 178.151 176.117 0.027 0.000 1.097 135 I CA 0.972 62.288 61.300 0.026 0.000 1.363 135 I CB -0.416 37.610 38.000 0.044 0.000 1.051 135 I HN 0.262 nan 8.210 nan 0.000 0.413 136 N N 0.565 119.289 118.700 0.039 0.000 2.331 136 N HA -0.151 4.589 4.740 -0.000 0.000 0.180 136 N C 1.878 177.403 175.510 0.026 0.000 1.019 136 N CA 0.824 53.897 53.050 0.039 0.000 0.881 136 N CB -0.286 38.232 38.487 0.051 0.000 0.972 136 N HN 0.394 nan 8.380 nan 0.000 0.435 137 R N 0.849 121.361 120.500 0.021 0.000 2.073 137 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 137 R C 1.848 178.152 176.300 0.007 0.000 1.120 137 R CA 0.766 56.874 56.100 0.014 0.000 0.967 137 R CB -0.035 30.273 30.300 0.012 0.000 0.862 137 R HN -0.009 nan 8.270 nan 0.000 0.436 138 I N 1.369 121.941 120.570 0.003 0.000 2.179 138 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 138 I C 2.382 178.494 176.117 -0.007 0.000 1.088 138 I CA 1.421 62.717 61.300 -0.007 0.000 1.357 138 I CB -0.943 37.047 38.000 -0.016 0.000 1.051 138 I HN 0.276 nan 8.210 nan 0.000 0.409 139 I N 0.432 121.001 120.570 -0.001 0.000 2.286 139 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 139 I C 2.638 178.756 176.117 0.002 0.000 1.115 139 I CA 1.195 62.495 61.300 -0.000 0.000 1.392 139 I CB -0.420 37.585 38.000 0.009 0.000 1.065 139 I HN 0.200 nan 8.210 nan 0.000 0.418 140 R N -0.088 120.416 120.500 0.007 0.000 2.189 140 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 140 R C 0.699 177.000 176.300 0.003 0.000 1.074 140 R CA 0.763 56.867 56.100 0.007 0.000 0.991 140 R CB -0.238 30.068 30.300 0.011 0.000 0.883 140 R HN 0.352 nan 8.270 nan 0.000 0.457 141 T N 0.000 114.554 114.554 -0.000 0.000 3.816 141 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 141 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 141 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 141 T HN 0.000 nan 8.240 nan 0.000 0.658