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 3c7k_1_D DATA FIRST_RESID 64 DATA SEQUENCE SFDLLLNSKN GVAAFHAFLK TEFSEENLEF WLACEEFKKI RSATKLASRA DATA SEQUENCE HHIFDEYIRS EAPKEVNIDH ETRELTKTNL QAATTSCFDV AQGKTRTLME DATA SEQUENCE KDSYPRFLKS PAY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.658 174.600 0.097 0.000 1.055 64 S CA 0.000 58.261 58.200 0.101 0.000 1.107 64 S CB 0.000 63.227 63.200 0.045 0.000 0.593 65 F N 2.973 122.830 119.950 -0.154 0.000 2.270 65 F HA 0.056 4.583 4.527 -0.000 0.000 0.295 65 F C 2.193 177.730 175.800 -0.438 0.000 1.087 65 F CA 2.038 59.708 58.000 -0.549 0.000 1.365 65 F CB -0.270 38.250 39.000 -0.800 0.000 1.056 65 F HN 0.795 nan 8.300 nan 0.000 0.506 66 D N 1.023 121.127 120.400 -0.494 0.000 2.149 66 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 66 D C 1.986 178.049 176.300 -0.395 0.000 0.990 66 D CA 1.542 55.227 54.000 -0.525 0.000 0.839 66 D CB -0.977 39.690 40.800 -0.222 0.000 0.948 66 D HN 0.446 nan 8.370 nan 0.000 0.460 67 L N -0.190 120.893 121.223 -0.233 0.000 2.447 67 L HA -0.118 4.222 4.340 -0.000 0.000 0.225 67 L C 2.372 179.143 176.870 -0.165 0.000 1.148 67 L CA 0.227 54.985 54.840 -0.136 0.000 0.808 67 L CB -0.313 41.715 42.059 -0.051 0.000 0.928 67 L HN 0.124 nan 8.230 nan 0.000 0.448 68 L N -0.860 120.175 121.223 -0.315 0.000 2.509 68 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 68 L C 1.519 178.168 176.870 -0.368 0.000 1.123 68 L CA 1.401 56.062 54.840 -0.299 0.000 0.856 68 L CB 0.006 41.827 42.059 -0.397 0.000 0.985 68 L HN 0.140 nan 8.230 nan 0.000 0.456 69 L N -0.430 120.502 121.223 -0.484 0.000 2.728 69 L HA 0.290 4.630 4.340 -0.000 0.000 0.238 69 L C 0.562 177.362 176.870 -0.117 0.000 1.143 69 L CA -0.043 54.524 54.840 -0.455 0.000 0.937 69 L CB -0.152 41.341 42.059 -0.943 0.000 1.225 69 L HN 0.228 nan 8.230 nan 0.000 0.507 70 N N -1.096 117.554 118.700 -0.083 0.000 2.184 70 N HA 0.041 4.781 4.740 -0.000 0.000 0.234 70 N C 0.139 175.650 175.510 0.000 0.000 1.282 70 N CA 0.096 53.148 53.050 0.003 0.000 0.877 70 N CB 1.375 39.858 38.487 -0.006 0.000 1.184 70 N HN -0.077 nan 8.380 nan 0.000 0.510 71 S N 0.992 116.684 115.700 -0.013 0.000 2.528 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.303 71 S C 1.002 175.621 174.600 0.031 0.000 1.123 71 S CA -0.563 57.643 58.200 0.010 0.000 1.138 71 S CB 0.500 63.707 63.200 0.012 0.000 0.984 71 S HN 0.043 nan 8.310 nan 0.000 0.474 72 K N 3.371 123.792 120.400 0.036 0.000 2.286 72 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 72 K C 1.398 178.027 176.600 0.049 0.000 1.045 72 K CA 1.831 58.143 56.287 0.042 0.000 0.935 72 K CB -0.151 32.368 32.500 0.032 0.000 0.737 72 K HN 0.655 nan 8.250 nan 0.000 0.460 73 N N -0.090 118.642 118.700 0.053 0.000 2.333 73 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 73 N C 2.163 177.734 175.510 0.101 0.000 1.030 73 N CA 0.574 53.665 53.050 0.069 0.000 0.867 73 N CB -0.133 38.392 38.487 0.062 0.000 1.027 73 N HN 0.195 nan 8.380 nan 0.000 0.435 74 G N 1.618 110.478 108.800 0.100 0.000 2.421 74 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 74 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 74 G C 1.639 176.612 174.900 0.122 0.000 1.171 74 G CA 0.597 45.781 45.100 0.139 0.000 0.775 74 G HN 0.079 nan 8.290 nan 0.000 0.543 75 V N 1.642 121.598 119.914 0.070 0.000 2.380 75 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 75 V C 3.302 179.495 176.094 0.164 0.000 1.063 75 V CA 2.134 64.490 62.300 0.094 0.000 1.055 75 V CB -0.816 31.050 31.823 0.071 0.000 0.657 75 V HN 0.490 nan 8.190 nan 0.000 0.455 76 A N -0.621 122.279 122.820 0.133 0.000 2.067 76 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 76 A C 2.348 180.050 177.584 0.197 0.000 1.158 76 A CA 1.702 53.815 52.037 0.126 0.000 0.661 76 A CB -0.468 18.578 19.000 0.077 0.000 0.801 76 A HN 0.563 nan 8.150 nan 0.000 0.452 77 A N -0.762 122.198 122.820 0.233 0.000 1.854 77 A HA 0.104 4.423 4.320 -0.000 0.000 0.214 77 A C 1.947 179.731 177.584 0.334 0.000 1.192 77 A CA 1.330 53.563 52.037 0.327 0.000 0.611 77 A CB -0.726 18.533 19.000 0.432 0.000 0.832 77 A HN 0.456 nan 8.150 nan 0.000 0.442 78 F N 0.861 120.747 119.950 -0.107 0.000 2.025 78 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 78 F C 2.364 178.157 175.800 -0.010 0.000 1.132 78 F CA 1.994 59.769 58.000 -0.375 0.000 1.191 78 F CB -1.164 37.639 39.000 -0.328 0.000 0.963 78 F HN 0.537 nan 8.300 nan 0.000 0.481 79 H N 0.280 119.380 119.070 0.050 0.000 2.292 79 H HA -0.247 4.309 4.556 -0.000 0.000 0.292 79 H C 2.083 177.418 175.328 0.012 0.000 1.100 79 H CA 2.240 58.266 56.048 -0.036 0.000 1.238 79 H CB -0.650 29.123 29.762 0.017 0.000 1.355 79 H HN 0.308 nan 8.280 nan 0.000 0.484 80 A N 0.504 123.528 122.820 0.339 0.000 1.933 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 80 A C 2.425 180.161 177.584 0.253 0.000 1.175 80 A CA 1.490 53.699 52.037 0.286 0.000 0.628 80 A CB -1.121 18.039 19.000 0.266 0.000 0.814 80 A HN 0.526 nan 8.150 nan 0.000 0.444 81 F N 0.710 120.753 119.950 0.155 0.000 2.113 81 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 81 F C 1.798 177.640 175.800 0.070 0.000 1.103 81 F CA 1.519 59.631 58.000 0.186 0.000 1.248 81 F CB -0.563 38.650 39.000 0.355 0.000 0.999 81 F HN 0.131 nan 8.300 nan 0.000 0.475 82 L N 0.265 121.241 121.223 -0.412 0.000 2.141 82 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 82 L C 2.509 179.163 176.870 -0.360 0.000 1.094 82 L CA 1.474 55.959 54.840 -0.592 0.000 0.763 82 L CB -0.793 40.884 42.059 -0.636 0.000 0.908 82 L HN 0.108 nan 8.230 nan 0.000 0.437 83 K N 0.033 120.268 120.400 -0.274 0.000 2.360 83 K HA -0.162 4.158 4.320 -0.000 0.000 0.201 83 K C 1.804 178.340 176.600 -0.107 0.000 1.046 83 K CA 1.680 57.840 56.287 -0.211 0.000 0.945 83 K CB 0.053 32.501 32.500 -0.086 0.000 0.750 83 K HN 0.443 nan 8.250 nan 0.000 0.464 84 T N -3.576 110.973 114.554 -0.008 0.000 3.040 84 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 84 T C 1.329 176.183 174.700 0.257 0.000 1.058 84 T CA -0.052 62.146 62.100 0.163 0.000 0.988 84 T CB 0.417 69.380 68.868 0.158 0.000 0.993 84 T HN 0.217 nan 8.240 nan 0.000 0.519 85 E N 0.297 120.527 120.200 0.050 0.000 2.472 85 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 85 E C -0.418 176.289 176.600 0.177 0.000 1.033 85 E CA -0.404 55.975 56.400 -0.034 0.000 0.886 85 E CB -0.156 29.340 29.700 -0.340 0.000 0.944 85 E HN 0.587 nan 8.360 nan 0.000 0.492 86 F N 0.088 119.927 119.950 -0.186 0.000 2.999 86 F HA -0.244 4.283 4.527 -0.000 0.000 0.291 86 F C 0.087 175.791 175.800 -0.160 0.000 0.824 86 F CA 0.385 58.297 58.000 -0.146 0.000 1.255 86 F CB -1.871 37.069 39.000 -0.099 0.000 1.333 86 F HN 0.143 nan 8.300 nan 0.000 0.502 87 S N -1.163 114.488 115.700 -0.081 0.000 2.794 87 S HA 0.170 4.640 4.470 -0.000 0.000 0.244 87 S C 0.867 175.331 174.600 -0.228 0.000 1.045 87 S CA -0.069 58.053 58.200 -0.130 0.000 1.114 87 S CB 0.494 63.616 63.200 -0.130 0.000 1.085 87 S HN 0.485 nan 8.310 nan 0.000 0.488 88 E N 2.209 122.250 120.200 -0.266 0.000 2.250 88 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 88 E C 1.387 177.880 176.600 -0.177 0.000 0.986 88 E CA 0.772 56.947 56.400 -0.374 0.000 0.849 88 E CB -0.384 28.927 29.700 -0.649 0.000 0.797 88 E HN 0.708 nan 8.360 nan 0.000 0.482 89 E N 1.536 121.699 120.200 -0.061 0.000 2.396 89 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 89 E C 0.984 177.679 176.600 0.159 0.000 1.023 89 E CA 0.718 57.185 56.400 0.112 0.000 0.857 89 E CB -0.447 29.319 29.700 0.110 0.000 0.775 89 E HN 0.154 nan 8.360 nan 0.000 0.525 90 N N 0.486 119.216 118.700 0.051 0.000 2.207 90 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 90 N C 1.654 177.235 175.510 0.118 0.000 1.020 90 N CA 0.668 53.780 53.050 0.102 0.000 0.858 90 N CB -0.307 38.188 38.487 0.013 0.000 0.991 90 N HN 0.185 nan 8.380 nan 0.000 0.427 91 L N 1.847 123.071 121.223 0.001 0.000 2.072 91 L HA 0.023 4.362 4.340 -0.000 0.000 0.205 91 L C 1.751 178.717 176.870 0.160 0.000 1.079 91 L CA 1.608 56.475 54.840 0.045 0.000 0.752 91 L CB -0.815 41.192 42.059 -0.087 0.000 0.906 91 L HN 0.136 nan 8.230 nan 0.000 0.436 92 E N -0.924 119.368 120.200 0.153 0.000 2.049 92 E HA -0.311 4.039 4.350 -0.000 0.000 0.198 92 E C 2.094 178.700 176.600 0.010 0.000 1.007 92 E CA 1.782 58.300 56.400 0.197 0.000 0.809 92 E CB -0.503 29.385 29.700 0.313 0.000 0.749 92 E HN 0.487 nan 8.360 nan 0.000 0.450 93 F N 0.527 120.284 119.950 -0.321 0.000 2.126 93 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 93 F C 2.029 177.599 175.800 -0.384 0.000 1.096 93 F CA 1.618 59.084 58.000 -0.890 0.000 1.255 93 F CB -0.653 37.942 39.000 -0.675 0.000 0.997 93 F HN 0.112 nan 8.300 nan 0.000 0.479 94 W N 1.040 122.016 121.300 -0.540 0.000 2.335 94 W HA -0.207 4.453 4.660 -0.000 0.000 0.311 94 W C 2.140 178.438 176.519 -0.368 0.000 1.213 94 W CA 2.526 59.572 57.345 -0.497 0.000 1.274 94 W CB -0.467 28.874 29.460 -0.199 0.000 1.148 94 W HN 0.065 nan 8.180 nan 0.000 0.498 95 L N 0.174 121.408 121.223 0.019 0.000 1.994 95 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 95 L C 2.769 179.501 176.870 -0.230 0.000 1.071 95 L CA 1.430 56.240 54.840 -0.049 0.000 0.745 95 L CB -1.671 40.456 42.059 0.114 0.000 0.892 95 L HN 0.085 nan 8.230 nan 0.000 0.431 96 A N -0.321 122.362 122.820 -0.228 0.000 1.915 96 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 96 A C 2.442 179.867 177.584 -0.266 0.000 1.198 96 A CA 2.406 54.320 52.037 -0.204 0.000 0.647 96 A CB -1.403 17.431 19.000 -0.277 0.000 0.825 96 A HN 0.582 nan 8.150 nan 0.000 0.456 97 C N -0.997 117.993 119.300 -0.517 0.000 2.413 97 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 97 C C 2.675 177.494 174.990 -0.284 0.000 1.228 97 C CA 1.110 59.871 59.018 -0.428 0.000 1.731 97 C CB -1.257 26.067 27.740 -0.692 0.000 2.042 97 C HN 0.623 nan 8.230 nan 0.000 0.468 98 E N 0.785 120.675 120.200 -0.518 0.000 2.171 98 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 98 E C 2.040 178.519 176.600 -0.201 0.000 0.997 98 E CA 1.210 57.348 56.400 -0.436 0.000 0.810 98 E CB -0.403 28.930 29.700 -0.612 0.000 0.738 98 E HN 0.670 nan 8.360 nan 0.000 0.467 99 E N -0.307 119.814 120.200 -0.131 0.000 2.170 99 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 99 E C 1.868 178.468 176.600 0.001 0.000 0.981 99 E CA 0.050 56.418 56.400 -0.054 0.000 0.830 99 E CB -0.428 29.255 29.700 -0.028 0.000 0.775 99 E HN 0.245 nan 8.360 nan 0.000 0.470 100 F N 2.770 122.665 119.950 -0.091 0.000 2.126 100 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 100 F C 1.776 177.565 175.800 -0.018 0.000 1.096 100 F CA 1.510 59.498 58.000 -0.020 0.000 1.255 100 F CB 0.062 39.084 39.000 0.038 0.000 0.997 100 F HN -0.132 nan 8.300 nan 0.000 0.479 101 K N 0.043 120.391 120.400 -0.087 0.000 2.442 101 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 101 K C 1.680 178.166 176.600 -0.190 0.000 1.042 101 K CA 0.974 57.157 56.287 -0.174 0.000 0.958 101 K CB -0.096 32.362 32.500 -0.069 0.000 0.766 101 K HN 0.336 nan 8.250 nan 0.000 0.474 102 K N 0.434 120.736 120.400 -0.163 0.000 2.323 102 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 102 K C 0.314 176.829 176.600 -0.141 0.000 1.043 102 K CA -0.023 56.188 56.287 -0.126 0.000 0.997 102 K CB 0.336 32.784 32.500 -0.087 0.000 0.807 102 K HN 0.009 nan 8.250 nan 0.000 0.497 103 I N 2.694 123.147 120.570 -0.194 0.000 2.828 103 I HA -0.138 4.032 4.170 -0.000 0.000 0.292 103 I C 1.316 177.339 176.117 -0.157 0.000 1.206 103 I CA 0.762 61.958 61.300 -0.174 0.000 1.420 103 I CB 0.157 38.016 38.000 -0.235 0.000 1.368 103 I HN 0.104 nan 8.210 nan 0.000 0.556 104 R N 3.178 123.618 120.500 -0.100 0.000 2.128 104 R HA 0.076 4.416 4.340 -0.000 0.000 0.211 104 R C 0.858 177.118 176.300 -0.067 0.000 1.067 104 R CA 0.267 56.319 56.100 -0.080 0.000 1.010 104 R CB -0.223 30.042 30.300 -0.057 0.000 0.922 104 R HN 0.591 nan 8.270 nan 0.000 0.457 105 S N 0.262 115.929 115.700 -0.054 0.000 2.562 105 S HA 0.262 4.732 4.470 -0.000 0.000 0.281 105 S C 1.197 175.776 174.600 -0.036 0.000 1.333 105 S CA 0.164 58.343 58.200 -0.035 0.000 1.052 105 S CB 1.219 64.407 63.200 -0.020 0.000 0.884 105 S HN 0.353 nan 8.310 nan 0.000 0.506 106 A N 4.069 126.876 122.820 -0.021 0.000 1.929 106 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 106 A C 2.127 179.720 177.584 0.015 0.000 1.176 106 A CA 1.784 53.814 52.037 -0.011 0.000 0.628 106 A CB -1.223 17.774 19.000 -0.006 0.000 0.816 106 A HN 0.842 nan 8.150 nan 0.000 0.444 107 T N 0.288 114.855 114.554 0.022 0.000 2.701 107 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 107 T C 1.875 176.613 174.700 0.063 0.000 1.040 107 T CA 1.406 63.532 62.100 0.044 0.000 1.147 107 T CB -0.280 68.609 68.868 0.034 0.000 0.865 107 T HN 0.469 nan 8.240 nan 0.000 0.426 108 K N 0.705 121.131 120.400 0.043 0.000 2.113 108 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 108 K C 2.233 178.889 176.600 0.092 0.000 1.047 108 K CA 1.031 57.352 56.287 0.055 0.000 0.928 108 K CB -0.493 32.019 32.500 0.020 0.000 0.716 108 K HN 0.145 nan 8.250 nan 0.000 0.446 109 L N 0.692 121.948 121.223 0.055 0.000 2.046 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 109 L C 2.234 179.264 176.870 0.267 0.000 1.077 109 L CA 1.653 56.540 54.840 0.078 0.000 0.747 109 L CB -0.368 41.656 42.059 -0.059 0.000 0.896 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 A N -2.081 120.853 122.820 0.190 0.000 1.968 110 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 110 A C 2.379 180.144 177.584 0.302 0.000 1.169 110 A CA 1.564 53.732 52.037 0.218 0.000 0.638 110 A CB -0.660 18.452 19.000 0.186 0.000 0.812 110 A HN 0.447 nan 8.150 nan 0.000 0.446 111 S N -0.820 115.031 115.700 0.251 0.000 2.382 111 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 111 S C 2.072 176.850 174.600 0.296 0.000 1.027 111 S CA 1.564 59.913 58.200 0.249 0.000 0.991 111 S CB -0.227 63.068 63.200 0.158 0.000 0.823 111 S HN 0.665 nan 8.310 nan 0.000 0.469 112 R N 0.728 121.419 120.500 0.319 0.000 2.173 112 R HA 0.179 4.519 4.340 -0.000 0.000 0.208 112 R C 2.316 178.837 176.300 0.369 0.000 1.035 112 R CA 0.813 57.128 56.100 0.357 0.000 1.004 112 R CB -0.324 30.202 30.300 0.378 0.000 0.917 112 R HN 0.340 nan 8.270 nan 0.000 0.462 113 A N 0.264 123.325 122.820 0.402 0.000 1.865 113 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 113 A C 1.713 179.463 177.584 0.277 0.000 1.191 113 A CA 1.843 54.060 52.037 0.299 0.000 0.623 113 A CB -0.899 18.181 19.000 0.133 0.000 0.826 113 A HN 0.519 nan 8.150 nan 0.000 0.444 114 H N -2.137 117.105 119.070 0.287 0.000 2.387 114 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 114 H C 2.166 177.642 175.328 0.247 0.000 1.090 114 H CA 1.673 57.863 56.048 0.238 0.000 1.332 114 H CB -0.136 29.718 29.762 0.154 0.000 1.386 114 H HN 0.709 nan 8.280 nan 0.000 0.516 115 H N 0.977 120.206 119.070 0.266 0.000 2.253 115 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 115 H C 2.292 177.695 175.328 0.125 0.000 1.064 115 H CA 2.003 58.151 56.048 0.168 0.000 1.264 115 H CB -0.393 29.449 29.762 0.134 0.000 1.371 115 H HN 0.275 nan 8.280 nan 0.000 0.493 116 I N 0.206 120.898 120.570 0.204 0.000 2.103 116 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 116 I C 2.694 178.804 176.117 -0.011 0.000 1.036 116 I CA 1.988 63.332 61.300 0.073 0.000 1.300 116 I CB -0.679 37.040 38.000 -0.468 0.000 1.010 116 I HN 0.196 nan 8.210 nan 0.000 0.406 117 F N 1.823 121.737 119.950 -0.060 0.000 2.115 117 F HA -0.316 4.211 4.527 -0.000 0.000 0.300 117 F C 2.182 177.962 175.800 -0.033 0.000 1.092 117 F CA 2.062 60.092 58.000 0.050 0.000 1.245 117 F CB -0.274 38.828 39.000 0.171 0.000 0.995 117 F HN 0.155 nan 8.300 nan 0.000 0.481 118 D N -0.651 119.763 120.400 0.024 0.000 2.323 118 D HA -0.097 4.543 4.640 -0.000 0.000 0.209 118 D C 1.894 178.010 176.300 -0.306 0.000 0.973 118 D CA 0.889 54.824 54.000 -0.109 0.000 0.874 118 D CB 0.001 40.794 40.800 -0.012 0.000 0.930 118 D HN 0.418 nan 8.370 nan 0.000 0.521 119 E N -0.856 119.075 120.200 -0.448 0.000 2.364 119 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 119 E C 0.854 176.961 176.600 -0.822 0.000 0.990 119 E CA 0.707 56.705 56.400 -0.670 0.000 0.886 119 E CB 0.180 29.349 29.700 -0.887 0.000 0.866 119 E HN 0.288 nan 8.360 nan 0.000 0.493 120 Y N -1.916 118.184 120.300 -0.333 0.000 2.652 120 Y HA 0.272 4.822 4.550 -0.000 0.000 0.275 120 Y C 1.377 176.953 175.900 -0.540 0.000 1.133 120 Y CA -0.166 57.683 58.100 -0.418 0.000 1.246 120 Y CB 0.397 38.553 38.460 -0.507 0.000 1.334 120 Y HN -0.049 nan 8.280 nan 0.000 0.493 121 I N -0.464 119.818 120.570 -0.481 0.000 2.927 121 I HA 0.073 4.243 4.170 -0.000 0.000 0.268 121 I C 1.163 176.863 176.117 -0.694 0.000 1.153 121 I CA 0.110 61.051 61.300 -0.599 0.000 1.459 121 I CB -0.267 37.357 38.000 -0.627 0.000 1.149 121 I HN -0.140 nan 8.210 nan 0.000 0.443 122 R N 1.311 121.261 120.500 -0.917 0.000 2.829 122 R HA -0.072 4.268 4.340 -0.000 0.000 0.267 122 R C 0.371 176.499 176.300 -0.286 0.000 0.985 122 R CA 0.470 56.227 56.100 -0.572 0.000 1.128 122 R CB 0.103 30.217 30.300 -0.311 0.000 1.010 122 R HN 0.167 nan 8.270 nan 0.000 0.449 123 S N 2.181 117.795 115.700 -0.142 0.000 2.505 123 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 123 S C -0.568 173.978 174.600 -0.091 0.000 1.274 123 S CA 0.006 58.150 58.200 -0.094 0.000 1.053 123 S CB 0.181 63.359 63.200 -0.036 0.000 0.919 123 S HN 0.606 nan 8.310 nan 0.000 0.490 124 E N -0.048 120.096 120.200 -0.094 0.000 2.868 124 E HA -0.198 4.151 4.350 -0.000 0.000 0.278 124 E C 0.079 176.611 176.600 -0.113 0.000 1.009 124 E CA 0.944 57.292 56.400 -0.086 0.000 0.856 124 E CB -2.225 27.439 29.700 -0.060 0.000 1.428 124 E HN 0.756 nan 8.360 nan 0.000 0.423 125 A N 0.468 123.193 122.820 -0.159 0.000 2.477 125 A HA 0.336 4.656 4.320 -0.000 0.000 0.246 125 A C -0.887 176.581 177.584 -0.194 0.000 1.078 125 A CA -0.455 51.460 52.037 -0.203 0.000 0.770 125 A CB 0.259 19.088 19.000 -0.286 0.000 1.011 125 A HN -0.129 nan 8.150 nan 0.000 0.494 126 P HA -0.193 nan 4.420 nan 0.000 0.220 126 P C 0.229 177.419 177.300 -0.183 0.000 1.155 126 P CA 1.782 64.778 63.100 -0.173 0.000 0.880 126 P CB 0.099 31.688 31.700 -0.186 0.000 0.790 127 K N -0.663 119.579 120.400 -0.264 0.000 3.205 127 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 127 K C -0.282 176.230 176.600 -0.147 0.000 1.160 127 K CA -0.268 55.901 56.287 -0.197 0.000 0.995 127 K CB 0.338 32.691 32.500 -0.244 0.000 1.041 127 K HN 0.129 nan 8.250 nan 0.000 0.507 128 E N 2.094 122.202 120.200 -0.152 0.000 2.415 128 E HA 0.018 4.368 4.350 -0.000 0.000 0.260 128 E C 0.056 176.589 176.600 -0.113 0.000 1.016 128 E CA -0.440 55.867 56.400 -0.155 0.000 0.924 128 E CB 0.617 30.231 29.700 -0.144 0.000 0.961 128 E HN 0.168 nan 8.360 nan 0.000 0.459 129 V N 2.592 122.411 119.914 -0.159 0.000 2.997 129 V HA 0.261 4.380 4.120 -0.000 0.000 0.311 129 V C 0.474 176.503 176.094 -0.107 0.000 1.066 129 V CA -0.983 61.238 62.300 -0.131 0.000 1.039 129 V CB 1.607 33.289 31.823 -0.234 0.000 1.081 129 V HN 0.671 nan 8.190 nan 0.000 0.467 130 N N 2.433 121.101 118.700 -0.054 0.000 3.245 130 N HA 0.245 4.985 4.740 -0.000 0.000 0.296 130 N C -0.134 175.366 175.510 -0.016 0.000 1.254 130 N CA -0.208 52.823 53.050 -0.031 0.000 1.190 130 N CB -0.801 37.678 38.487 -0.012 0.000 1.460 130 N HN 0.818 nan 8.380 nan 0.000 0.538 131 I N -1.884 118.666 120.570 -0.033 0.000 3.223 131 I HA 0.516 4.686 4.170 -0.000 0.000 0.317 131 I C 0.409 176.532 176.117 0.011 0.000 1.050 131 I CA -1.031 60.267 61.300 -0.004 0.000 1.069 131 I CB 0.777 38.765 38.000 -0.020 0.000 1.406 131 I HN 0.029 nan 8.210 nan 0.000 0.596 132 D N -0.501 119.917 120.400 0.031 0.000 2.569 132 D HA 0.122 4.762 4.640 -0.000 0.000 0.266 132 D C 0.849 177.195 176.300 0.077 0.000 1.164 132 D CA -0.226 53.807 54.000 0.056 0.000 1.071 132 D CB 0.358 41.195 40.800 0.062 0.000 1.183 132 D HN 0.764 nan 8.370 nan 0.000 0.613 133 H N -0.333 118.745 119.070 0.012 0.000 2.265 133 H HA -0.153 4.403 4.556 -0.000 0.000 0.295 133 H C 1.441 176.784 175.328 0.024 0.000 1.084 133 H CA 2.692 58.750 56.048 0.016 0.000 1.261 133 H CB 0.107 29.878 29.762 0.014 0.000 1.360 133 H HN 0.529 nan 8.280 nan 0.000 0.487 134 E N -0.723 119.409 120.200 -0.114 0.000 2.012 134 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 134 E C 2.277 178.818 176.600 -0.098 0.000 1.007 134 E CA 1.814 58.120 56.400 -0.157 0.000 0.816 134 E CB -0.295 29.384 29.700 -0.034 0.000 0.762 134 E HN 0.522 nan 8.360 nan 0.000 0.451 135 T N 1.383 115.922 114.554 -0.024 0.000 2.620 135 T HA -0.307 4.043 4.350 -0.000 0.000 0.267 135 T C 1.826 176.531 174.700 0.008 0.000 1.044 135 T CA 1.989 64.095 62.100 0.010 0.000 1.161 135 T CB -0.414 68.477 68.868 0.039 0.000 0.862 135 T HN 0.222 nan 8.240 nan 0.000 0.438 136 R N 1.030 121.525 120.500 -0.010 0.000 2.122 136 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 136 R C 2.387 178.705 176.300 0.029 0.000 1.129 136 R CA 1.931 58.037 56.100 0.011 0.000 0.925 136 R CB -0.258 30.044 30.300 0.003 0.000 0.850 136 R HN 0.282 nan 8.270 nan 0.000 0.431 137 E N 1.001 121.159 120.200 -0.070 0.000 2.049 137 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 137 E C 2.083 178.663 176.600 -0.034 0.000 1.007 137 E CA 1.434 57.790 56.400 -0.073 0.000 0.809 137 E CB -0.643 28.928 29.700 -0.214 0.000 0.749 137 E HN 0.459 nan 8.360 nan 0.000 0.450 138 L N 0.951 122.145 121.223 -0.049 0.000 1.997 138 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 138 L C 2.370 179.229 176.870 -0.018 0.000 1.074 138 L CA 2.077 56.897 54.840 -0.032 0.000 0.763 138 L CB -0.564 41.482 42.059 -0.022 0.000 0.890 138 L HN 0.193 nan 8.230 nan 0.000 0.434 139 T N -0.609 113.963 114.554 0.031 0.000 2.665 139 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 139 T C 1.835 176.556 174.700 0.035 0.000 1.035 139 T CA 1.886 64.021 62.100 0.059 0.000 1.151 139 T CB -0.191 68.813 68.868 0.227 0.000 0.862 139 T HN 0.290 nan 8.240 nan 0.000 0.438 140 K N 0.204 120.667 120.400 0.105 0.000 2.044 140 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 140 K C 2.456 178.974 176.600 -0.137 0.000 1.049 140 K CA 1.754 58.026 56.287 -0.024 0.000 0.927 140 K CB -0.283 32.261 32.500 0.073 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.443 141 T N 1.348 115.852 114.554 -0.082 0.000 2.674 141 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 141 T C 1.518 176.148 174.700 -0.116 0.000 1.039 141 T CA 1.434 63.482 62.100 -0.086 0.000 1.150 141 T CB -0.420 68.413 68.868 -0.059 0.000 0.864 141 T HN 0.276 nan 8.240 nan 0.000 0.427 142 N N 1.297 119.919 118.700 -0.129 0.000 2.184 142 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 142 N C 1.621 177.007 175.510 -0.208 0.000 1.011 142 N CA 0.626 53.579 53.050 -0.161 0.000 0.867 142 N CB -0.568 37.797 38.487 -0.204 0.000 0.993 142 N HN 0.182 nan 8.380 nan 0.000 0.433 143 L N 1.828 122.894 121.223 -0.262 0.000 2.191 143 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 143 L C 1.882 178.626 176.870 -0.210 0.000 1.103 143 L CA 1.388 56.034 54.840 -0.323 0.000 0.769 143 L CB -0.566 41.205 42.059 -0.480 0.000 0.908 143 L HN 0.195 nan 8.230 nan 0.000 0.438 144 Q N -0.621 119.093 119.800 -0.143 0.000 2.364 144 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 144 Q C 0.443 176.413 176.000 -0.050 0.000 0.977 144 Q CA 0.904 56.663 55.803 -0.075 0.000 0.885 144 Q CB -0.109 28.593 28.738 -0.061 0.000 0.941 144 Q HN 0.536 nan 8.270 nan 0.000 0.464 145 A N 0.420 123.200 122.820 -0.067 0.000 2.768 145 A HA 0.598 4.918 4.320 -0.000 0.000 0.299 145 A C -0.673 176.884 177.584 -0.044 0.000 1.171 145 A CA -0.614 51.400 52.037 -0.039 0.000 0.759 145 A CB 0.588 19.568 19.000 -0.033 0.000 1.267 145 A HN 0.161 nan 8.150 nan 0.000 0.421 146 A N 1.862 124.669 122.820 -0.023 0.000 2.563 146 A HA 0.463 4.783 4.320 -0.000 0.000 0.256 146 A C 0.625 178.232 177.584 0.039 0.000 1.056 146 A CA 1.541 53.592 52.037 0.022 0.000 0.775 146 A CB -0.368 18.678 19.000 0.076 0.000 0.973 146 A HN 1.428 nan 8.150 nan 0.000 0.516 147 T N 1.296 115.887 114.554 0.062 0.000 2.912 147 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 147 T C 1.383 176.162 174.700 0.133 0.000 1.052 147 T CA 0.158 62.283 62.100 0.041 0.000 0.996 147 T CB 1.050 69.916 68.868 -0.004 0.000 1.070 147 T HN 0.922 nan 8.240 nan 0.000 0.465 148 T N 1.081 115.646 114.554 0.018 0.000 2.897 148 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 148 T C 1.468 176.274 174.700 0.175 0.000 1.084 148 T CA 1.345 63.442 62.100 -0.004 0.000 1.123 148 T CB -0.428 68.364 68.868 -0.126 0.000 0.865 148 T HN 0.640 nan 8.240 nan 0.000 0.496 149 S N -0.430 115.325 115.700 0.093 0.000 2.602 149 S HA 0.273 4.743 4.470 -0.000 0.000 0.246 149 S C 1.619 176.225 174.600 0.010 0.000 1.009 149 S CA -0.429 57.805 58.200 0.056 0.000 1.052 149 S CB -0.652 62.557 63.200 0.015 0.000 0.778 149 S HN 0.566 nan 8.310 nan 0.000 0.455 150 C N 0.858 120.152 119.300 -0.010 0.000 2.541 150 C HA 0.177 4.637 4.460 -0.000 0.000 0.282 150 C C 1.626 176.361 174.990 -0.425 0.000 1.263 150 C CA 0.534 59.354 59.018 -0.330 0.000 1.709 150 C CB -1.227 26.109 27.740 -0.673 0.000 2.097 150 C HN 0.661 nan 8.230 nan 0.000 0.480 151 F N 1.584 121.520 119.950 -0.024 0.000 2.731 151 F HA 0.151 4.678 4.527 -0.000 0.000 0.304 151 F C 1.554 177.377 175.800 0.037 0.000 1.133 151 F CA 0.319 58.330 58.000 0.019 0.000 1.380 151 F CB -0.793 38.187 39.000 -0.035 0.000 1.079 151 F HN 0.258 nan 8.300 nan 0.000 0.550 152 D N 0.645 121.115 120.400 0.118 0.000 2.120 152 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 152 D C 2.538 178.903 176.300 0.109 0.000 0.994 152 D CA 1.608 55.659 54.000 0.084 0.000 0.838 152 D CB -0.670 40.160 40.800 0.050 0.000 0.976 152 D HN 0.064 nan 8.370 nan 0.000 0.447 153 V N 1.179 121.151 119.914 0.096 0.000 2.317 153 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 153 V C 2.417 178.605 176.094 0.156 0.000 1.065 153 V CA 2.055 64.416 62.300 0.103 0.000 1.049 153 V CB -1.006 30.859 31.823 0.070 0.000 0.651 153 V HN 0.257 nan 8.190 nan 0.000 0.450 154 A N -0.536 122.416 122.820 0.220 0.000 1.865 154 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 154 A C 2.304 180.133 177.584 0.409 0.000 1.191 154 A CA 2.243 54.467 52.037 0.310 0.000 0.623 154 A CB -0.693 18.562 19.000 0.424 0.000 0.826 154 A HN 0.618 nan 8.150 nan 0.000 0.444 155 Q N -0.494 119.518 119.800 0.354 0.000 2.181 155 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 155 Q C 1.951 178.096 176.000 0.241 0.000 0.980 155 Q CA 1.810 57.705 55.803 0.154 0.000 0.862 155 Q CB -0.548 28.089 28.738 -0.168 0.000 0.905 155 Q HN 0.587 nan 8.270 nan 0.000 0.429 156 G N 1.085 110.001 108.800 0.195 0.000 2.404 156 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 156 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 156 G C 1.435 176.443 174.900 0.179 0.000 1.174 156 G CA 0.623 45.831 45.100 0.179 0.000 0.780 156 G HN 0.176 nan 8.290 nan 0.000 0.537 157 K N 0.465 120.967 120.400 0.171 0.000 2.057 157 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 157 K C 2.684 179.382 176.600 0.165 0.000 1.049 157 K CA 1.524 57.897 56.287 0.144 0.000 0.931 157 K CB -0.990 31.585 32.500 0.124 0.000 0.714 157 K HN 0.301 nan 8.250 nan 0.000 0.440 158 T N 1.458 116.154 114.554 0.237 0.000 2.821 158 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 158 T C 1.937 176.764 174.700 0.212 0.000 1.046 158 T CA 0.875 63.128 62.100 0.254 0.000 1.139 158 T CB -0.010 69.121 68.868 0.438 0.000 0.871 158 T HN 0.141 nan 8.240 nan 0.000 0.454 159 R N 1.089 121.736 120.500 0.245 0.000 2.070 159 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 159 R C 2.534 178.928 176.300 0.157 0.000 1.138 159 R CA 1.817 58.032 56.100 0.192 0.000 0.936 159 R CB -1.200 29.250 30.300 0.250 0.000 0.839 159 R HN 0.288 nan 8.270 nan 0.000 0.429 160 T N 2.241 116.878 114.554 0.139 0.000 2.721 160 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 160 T C 1.737 176.471 174.700 0.056 0.000 1.038 160 T CA 1.521 63.676 62.100 0.091 0.000 1.145 160 T CB -0.257 68.662 68.868 0.085 0.000 0.858 160 T HN 0.124 nan 8.240 nan 0.000 0.459 161 L N 0.635 121.900 121.223 0.070 0.000 2.005 161 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 161 L C 2.378 179.262 176.870 0.024 0.000 1.072 161 L CA 1.723 56.590 54.840 0.046 0.000 0.744 161 L CB -0.551 41.541 42.059 0.056 0.000 0.895 161 L HN 0.257 nan 8.230 nan 0.000 0.433 162 M N -0.838 118.788 119.600 0.043 0.000 2.106 162 M HA -0.281 4.198 4.480 -0.000 0.000 0.259 162 M C 2.069 178.317 176.300 -0.086 0.000 1.068 162 M CA 2.102 57.433 55.300 0.052 0.000 1.100 162 M CB -0.696 32.012 32.600 0.181 0.000 1.351 162 M HN 0.378 nan 8.290 nan 0.000 0.404 163 E N 0.413 120.437 120.200 -0.293 0.000 2.516 163 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 163 E C 1.108 177.586 176.600 -0.205 0.000 1.069 163 E CA 0.714 56.747 56.400 -0.612 0.000 0.876 163 E CB 0.266 29.707 29.700 -0.431 0.000 0.843 163 E HN 0.465 nan 8.360 nan 0.000 0.530 164 K N -1.130 119.226 120.400 -0.074 0.000 2.538 164 K HA 0.048 4.368 4.320 -0.000 0.000 0.215 164 K C 0.704 177.310 176.600 0.009 0.000 1.345 164 K CA 0.494 56.770 56.287 -0.018 0.000 0.985 164 K CB 0.565 33.062 32.500 -0.004 0.000 1.116 164 K HN -0.052 nan 8.250 nan 0.000 0.582 165 D N -0.251 120.163 120.400 0.024 0.000 2.766 165 D HA 0.091 4.731 4.640 -0.000 0.000 0.284 165 D C 1.512 177.865 176.300 0.088 0.000 1.050 165 D CA 0.692 54.716 54.000 0.039 0.000 0.945 165 D CB 0.418 41.231 40.800 0.022 0.000 1.272 165 D HN -0.169 nan 8.370 nan 0.000 0.482 166 S N -0.890 114.883 115.700 0.122 0.000 2.406 166 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 166 S C 1.471 176.385 174.600 0.522 0.000 1.030 166 S CA 0.215 58.564 58.200 0.248 0.000 0.958 166 S CB -0.270 62.988 63.200 0.097 0.000 0.811 166 S HN 0.336 nan 8.310 nan 0.000 0.489 167 Y N 3.045 123.461 120.300 0.193 0.000 2.133 167 Y HA 0.025 4.575 4.550 -0.000 0.000 0.287 167 Y C -1.291 174.635 175.900 0.043 0.000 1.134 167 Y CA 0.748 58.878 58.100 0.050 0.000 1.133 167 Y CB -1.469 36.680 38.460 -0.519 0.000 0.987 167 Y HN 0.197 nan 8.280 nan 0.000 0.502 168 P HA -0.159 nan 4.420 nan 0.000 0.221 168 P C 1.073 178.305 177.300 -0.112 0.000 1.145 168 P CA 2.021 65.005 63.100 -0.192 0.000 0.795 168 P CB -0.138 31.513 31.700 -0.082 0.000 0.775 169 R N -1.992 118.547 120.500 0.066 0.000 2.317 169 R HA 0.074 4.414 4.340 -0.000 0.000 0.208 169 R C 1.635 178.026 176.300 0.152 0.000 0.914 169 R CA 0.157 56.352 56.100 0.158 0.000 1.060 169 R CB -0.463 30.009 30.300 0.287 0.000 1.015 169 R HN 0.062 nan 8.270 nan 0.000 0.498 170 F N 0.503 120.376 119.950 -0.129 0.000 2.262 170 F HA 0.143 4.669 4.527 -0.000 0.000 0.292 170 F C 1.271 176.702 175.800 -0.616 0.000 1.081 170 F CA 0.714 58.376 58.000 -0.564 0.000 1.355 170 F CB -0.247 38.729 39.000 -0.041 0.000 1.069 170 F HN -0.091 nan 8.300 nan 0.000 0.506 171 L N 0.830 121.560 121.223 -0.822 0.000 1.915 171 L HA -0.232 4.108 4.340 -0.000 0.000 0.225 171 L C 1.178 177.780 176.870 -0.447 0.000 1.084 171 L CA 1.496 55.782 54.840 -0.923 0.000 0.788 171 L CB -1.156 40.481 42.059 -0.703 0.000 0.892 171 L HN -0.103 nan 8.230 nan 0.000 0.434 172 K N 1.695 121.924 120.400 -0.286 0.000 2.024 172 K HA 0.016 4.336 4.320 -0.000 0.000 0.210 172 K C -0.093 176.409 176.600 -0.163 0.000 1.181 172 K CA 0.018 56.208 56.287 -0.162 0.000 1.234 172 K CB -0.655 31.779 32.500 -0.110 0.000 1.179 172 K HN 0.375 nan 8.250 nan 0.000 0.230 173 S N -0.409 115.171 115.700 -0.201 0.000 2.625 173 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 173 S C -2.484 172.040 174.600 -0.127 0.000 1.161 173 S CA -1.296 56.792 58.200 -0.187 0.000 0.820 173 S CB 1.833 64.796 63.200 -0.395 0.000 1.137 173 S HN -0.023 nan 8.310 nan 0.000 0.470 174 P HA 0.240 nan 4.420 nan 0.000 0.222 174 P C 1.468 178.762 177.300 -0.010 0.000 1.153 174 P CA 1.234 64.322 63.100 -0.020 0.000 0.798 174 P CB -0.113 31.602 31.700 0.025 0.000 0.796 175 A N -1.909 120.912 122.820 0.001 0.000 2.015 175 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 175 A C 1.159 178.774 177.584 0.051 0.000 1.163 175 A CA 0.957 53.050 52.037 0.093 0.000 0.646 175 A CB -1.093 18.054 19.000 0.245 0.000 0.806 175 A HN 0.190 nan 8.150 nan 0.000 0.448 176 Y N 0.000 120.096 120.300 -0.340 0.000 2.660 176 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 176 Y CA 0.000 57.830 58.100 -0.450 0.000 1.940 176 Y CB 0.000 37.882 38.460 -0.963 0.000 1.050 176 Y HN 0.000 nan 8.280 nan 0.000 0.758