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 3bdw_1_D DATA FIRST_RESID 113 DATA SEQUENCE ARHCGHcPEE WITYSNScYY IGKERRTWEE SLLAcTSKNS SLLSIDNEEE DATA SEQUENCE MKFLSIISPS SWIGVFRNSS HHPWVTMNGL AFKHEIKXXX XAELNcAVLQ DATA SEQUENCE VNRLKSAQcG SSIIYHcKHK 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.650 177.584 0.110 0.000 1.274 113 A CA 0.000 52.080 52.037 0.072 0.000 0.836 113 A CB 0.000 19.040 19.000 0.067 0.000 0.831 114 R N 0.769 121.323 120.500 0.089 0.000 2.573 114 R HA 0.731 5.073 4.340 0.003 0.000 0.272 114 R C -0.461 175.918 176.300 0.132 0.000 1.009 114 R CA -0.123 56.016 56.100 0.064 0.000 1.059 114 R CB 1.277 31.576 30.300 -0.002 0.000 1.112 114 R HN 0.924 nan 8.270 nan 0.000 0.517 115 H N -3.363 115.719 119.070 0.019 0.000 3.046 115 H HA 0.231 4.788 4.556 0.002 0.000 0.361 115 H C -0.744 174.594 175.328 0.017 0.000 1.235 115 H CA -0.964 55.100 56.048 0.028 0.000 1.146 115 H CB 0.573 30.358 29.762 0.038 0.000 1.859 115 H HN 0.632 nan 8.280 nan 0.000 0.548 116 C N 3.330 122.700 119.300 0.118 0.000 2.519 116 C HA 0.249 4.711 4.460 0.003 0.000 0.402 116 C C 2.074 177.107 174.990 0.071 0.000 1.475 116 C CA 1.106 60.173 59.018 0.082 0.000 1.504 116 C CB -1.483 26.348 27.740 0.151 0.000 2.454 116 C HN 1.020 nan 8.230 nan 0.000 0.615 117 G N 3.382 112.118 108.800 -0.107 0.000 2.450 117 G HA2 -0.202 3.760 3.960 0.003 0.000 0.220 117 G HA3 -0.202 3.760 3.960 0.003 0.000 0.220 117 G C 1.145 175.979 174.900 -0.110 0.000 1.130 117 G CA 1.185 46.186 45.100 -0.165 0.000 0.760 117 G HN 0.978 nan 8.290 nan 0.000 0.557 118 H N -0.936 118.148 119.070 0.023 0.000 2.422 118 H HA 0.060 4.617 4.556 0.002 0.000 0.298 118 H C 1.038 176.356 175.328 -0.016 0.000 1.098 118 H CA 0.655 56.712 56.048 0.014 0.000 1.315 118 H CB -0.062 29.713 29.762 0.021 0.000 1.382 118 H HN 0.317 nan 8.280 nan 0.000 0.523 119 c N 0.192 118.841 118.600 0.082 0.000 2.486 119 c HA 0.386 4.958 4.570 0.003 0.000 0.348 119 c C -1.810 172.195 174.090 -0.142 0.000 1.203 119 c CA -1.830 54.441 56.329 -0.097 0.000 1.911 119 c CB 2.039 44.546 42.510 -0.005 0.000 2.340 119 c HN 0.197 nan 8.230 nan 0.000 0.511 120 P HA 0.142 nan 4.420 nan 0.000 0.275 120 P C 0.478 177.593 177.300 -0.307 0.000 1.270 120 P CA -0.086 62.756 63.100 -0.430 0.000 0.791 120 P CB 0.389 31.597 31.700 -0.820 0.000 1.089 121 E N 0.076 120.047 120.200 -0.382 0.000 2.268 121 E HA -0.169 4.183 4.350 0.003 0.000 0.195 121 E C 0.769 177.303 176.600 -0.110 0.000 0.995 121 E CA 0.852 56.918 56.400 -0.557 0.000 0.836 121 E CB 0.149 29.637 29.700 -0.354 0.000 0.763 121 E HN 0.460 nan 8.360 nan 0.000 0.491 122 E N -1.141 119.172 120.200 0.188 0.000 2.812 122 E HA 0.049 4.401 4.350 0.003 0.000 0.211 122 E C -0.662 176.141 176.600 0.338 0.000 0.986 122 E CA -0.382 56.162 56.400 0.240 0.000 1.119 122 E CB -0.205 29.627 29.700 0.220 0.000 1.046 122 E HN 0.051 nan 8.360 nan 0.000 0.474 123 W N 1.732 123.065 121.300 0.055 0.000 2.594 123 W HA 0.590 5.251 4.660 0.001 0.000 0.365 123 W C 0.578 177.139 176.519 0.071 0.000 1.196 123 W CA -1.031 56.370 57.345 0.093 0.000 1.258 123 W CB 0.548 30.057 29.460 0.081 0.000 1.405 123 W HN -0.012 nan 8.180 nan 0.000 0.640 124 I N -0.485 120.297 120.570 0.354 0.000 2.646 124 I HA 0.734 4.906 4.170 0.003 0.000 0.299 124 I C 0.015 176.342 176.117 0.350 0.000 1.036 124 I CA -0.960 60.504 61.300 0.274 0.000 1.074 124 I CB 1.915 40.024 38.000 0.182 0.000 1.258 124 I HN 0.363 nan 8.210 nan 0.000 0.430 125 T N 1.062 115.783 114.554 0.278 0.000 2.928 125 T HA 0.467 4.819 4.350 0.003 0.000 0.284 125 T C -0.289 174.602 174.700 0.318 0.000 1.008 125 T CA 0.060 62.327 62.100 0.279 0.000 1.057 125 T CB 2.115 71.087 68.868 0.173 0.000 1.018 125 T HN 0.872 nan 8.240 nan 0.000 0.493 126 Y N 1.491 121.889 120.300 0.164 0.000 3.326 126 Y HA 0.499 5.049 4.550 0.000 0.000 0.172 126 Y C 0.635 176.515 175.900 -0.034 0.000 0.896 126 Y CA -0.091 57.995 58.100 -0.022 0.000 1.808 126 Y CB 0.364 38.717 38.460 -0.179 0.000 1.427 126 Y HN 0.661 nan 8.280 nan 0.000 0.334 127 S N 2.084 117.649 115.700 -0.225 0.000 2.399 127 S HA 0.360 4.832 4.470 0.003 0.000 0.215 127 S C -1.024 173.553 174.600 -0.039 0.000 1.456 127 S CA -0.392 57.630 58.200 -0.297 0.000 1.199 127 S CB -0.921 62.021 63.200 -0.430 0.000 1.063 127 S HN 0.524 nan 8.310 nan 0.000 0.476 128 N N 1.794 120.471 118.700 -0.038 0.000 2.710 128 N HA -0.163 4.579 4.740 0.003 0.000 0.249 128 N C -0.841 174.696 175.510 0.045 0.000 1.059 128 N CA 1.577 54.619 53.050 -0.013 0.000 0.720 128 N CB -1.751 36.717 38.487 -0.032 0.000 0.983 128 N HN 0.753 nan 8.380 nan 0.000 0.544 129 S N -2.429 113.332 115.700 0.101 0.000 2.535 129 S HA 0.547 5.019 4.470 0.003 0.000 0.272 129 S C -0.162 174.508 174.600 0.117 0.000 1.149 129 S CA -0.968 57.284 58.200 0.087 0.000 0.888 129 S CB 1.634 64.856 63.200 0.037 0.000 1.110 129 S HN 0.223 nan 8.310 nan 0.000 0.463 130 c N 2.340 120.968 118.600 0.047 0.000 2.459 130 c HA 0.767 5.338 4.570 0.003 0.000 0.374 130 c C -0.627 173.543 174.090 0.132 0.000 1.241 130 c CA -0.377 56.036 56.329 0.140 0.000 2.352 130 c CB -0.790 41.644 42.510 -0.126 0.000 2.490 130 c HN 0.837 nan 8.230 nan 0.000 0.583 131 Y N -0.492 120.029 120.300 0.368 0.000 2.512 131 Y HA 0.475 5.027 4.550 0.004 0.000 0.348 131 Y C -0.498 175.360 175.900 -0.070 0.000 0.990 131 Y CA -0.697 57.517 58.100 0.189 0.000 1.033 131 Y CB 1.182 39.697 38.460 0.092 0.000 1.259 131 Y HN 0.663 nan 8.280 nan 0.000 0.461 132 Y N 3.335 123.353 120.300 -0.471 0.000 2.345 132 Y HA 0.575 5.127 4.550 0.003 0.000 0.331 132 Y C -1.232 174.386 175.900 -0.471 0.000 0.959 132 Y CA -1.318 56.272 58.100 -0.849 0.000 1.204 132 Y CB 0.554 38.129 38.460 -1.475 0.000 1.135 132 Y HN 0.527 nan 8.280 nan 0.000 0.477 133 I N 6.284 126.418 120.570 -0.726 0.000 2.294 133 I HA 0.220 4.392 4.170 0.003 0.000 0.295 133 I C 1.319 177.032 176.117 -0.672 0.000 1.098 133 I CA 0.539 61.404 61.300 -0.725 0.000 1.277 133 I CB 0.965 38.580 38.000 -0.641 0.000 1.434 133 I HN 0.918 nan 8.210 nan 0.000 0.498 134 G N 3.876 112.462 108.800 -0.355 0.000 2.394 134 G HA2 -0.157 3.805 3.960 0.003 0.000 0.214 134 G HA3 -0.157 3.805 3.960 0.003 0.000 0.214 134 G C 1.126 175.816 174.900 -0.350 0.000 1.176 134 G CA 0.296 45.124 45.100 -0.454 0.000 0.786 134 G HN 0.655 nan 8.290 nan 0.000 0.533 135 K N -0.717 119.534 120.400 -0.248 0.000 3.472 135 K HA -0.172 4.149 4.320 0.003 0.000 0.315 135 K C -0.300 176.234 176.600 -0.110 0.000 1.320 135 K CA 1.348 57.538 56.287 -0.163 0.000 0.962 135 K CB -0.963 31.442 32.500 -0.158 0.000 1.251 135 K HN 0.553 nan 8.250 nan 0.000 0.443 136 E N 0.814 120.940 120.200 -0.123 0.000 2.176 136 E HA 0.281 4.633 4.350 0.003 0.000 0.267 136 E C -0.633 176.020 176.600 0.089 0.000 0.893 136 E CA -0.839 55.564 56.400 0.005 0.000 0.761 136 E CB 1.502 31.255 29.700 0.088 0.000 1.133 136 E HN 0.089 nan 8.360 nan 0.000 0.409 137 R N 2.536 123.097 120.500 0.101 0.000 2.490 137 R HA 0.384 4.726 4.340 0.003 0.000 0.280 137 R C 0.161 176.602 176.300 0.235 0.000 1.077 137 R CA -0.157 56.033 56.100 0.150 0.000 1.065 137 R CB 0.628 30.973 30.300 0.075 0.000 1.003 137 R HN 0.283 nan 8.270 nan 0.000 0.470 138 R N 0.383 121.076 120.500 0.321 0.000 2.734 138 R HA 0.261 4.603 4.340 0.003 0.000 0.271 138 R C -0.471 176.038 176.300 0.348 0.000 1.021 138 R CA -0.766 55.489 56.100 0.259 0.000 0.893 138 R CB 1.974 32.360 30.300 0.144 0.000 1.244 138 R HN 0.534 nan 8.270 nan 0.000 0.464 139 T N 0.219 114.880 114.554 0.179 0.000 2.748 139 T HA 0.007 4.358 4.350 0.003 0.000 0.304 139 T C 0.937 175.570 174.700 -0.112 0.000 1.041 139 T CA 0.098 62.291 62.100 0.156 0.000 1.033 139 T CB 0.361 69.263 68.868 0.056 0.000 0.995 139 T HN 0.551 nan 8.240 nan 0.000 0.536 140 W N 1.436 122.346 121.300 -0.649 0.000 2.354 140 W HA -0.080 4.582 4.660 0.003 0.000 0.315 140 W C 2.213 178.341 176.519 -0.652 0.000 1.206 140 W CA 1.426 58.018 57.345 -1.255 0.000 1.290 140 W CB -0.123 28.494 29.460 -1.405 0.000 1.152 140 W HN 0.868 nan 8.180 nan 0.000 0.489 141 E N -0.112 119.946 120.200 -0.237 0.000 2.153 141 E HA -0.240 4.112 4.350 0.003 0.000 0.194 141 E C 1.894 178.253 176.600 -0.401 0.000 0.988 141 E CA 1.605 57.804 56.400 -0.336 0.000 0.811 141 E CB -0.279 29.373 29.700 -0.080 0.000 0.746 141 E HN 0.503 nan 8.360 nan 0.000 0.466 142 E N 0.334 120.348 120.200 -0.310 0.000 2.150 142 E HA -0.117 4.234 4.350 0.003 0.000 0.193 142 E C 2.159 178.478 176.600 -0.469 0.000 0.985 142 E CA 0.910 57.139 56.400 -0.285 0.000 0.814 142 E CB 0.089 29.694 29.700 -0.158 0.000 0.752 142 E HN 0.049 nan 8.360 nan 0.000 0.466 143 S N 1.101 116.429 115.700 -0.619 0.000 2.357 143 S HA -0.128 4.344 4.470 0.003 0.000 0.221 143 S C 1.959 176.121 174.600 -0.730 0.000 1.031 143 S CA 0.552 58.207 58.200 -0.909 0.000 0.982 143 S CB -0.254 62.593 63.200 -0.589 0.000 0.853 143 S HN 0.138 nan 8.310 nan 0.000 0.458 144 L N 1.948 122.707 121.223 -0.773 0.000 1.978 144 L HA -0.141 4.201 4.340 0.003 0.000 0.218 144 L C 2.073 178.699 176.870 -0.406 0.000 1.075 144 L CA 1.761 56.209 54.840 -0.653 0.000 0.767 144 L CB -0.524 40.977 42.059 -0.930 0.000 0.890 144 L HN 0.285 nan 8.230 nan 0.000 0.434 145 L N -1.069 119.931 121.223 -0.373 0.000 2.141 145 L HA -0.167 4.174 4.340 0.003 0.000 0.209 145 L C 2.655 179.404 176.870 -0.202 0.000 1.094 145 L CA 0.946 55.642 54.840 -0.240 0.000 0.763 145 L CB -0.916 41.022 42.059 -0.201 0.000 0.908 145 L HN 0.412 nan 8.230 nan 0.000 0.437 146 A N -0.516 122.136 122.820 -0.280 0.000 1.858 146 A HA -0.234 4.087 4.320 0.003 0.000 0.216 146 A C 2.429 179.960 177.584 -0.089 0.000 1.190 146 A CA 1.948 53.858 52.037 -0.212 0.000 0.617 146 A CB -1.177 17.565 19.000 -0.429 0.000 0.827 146 A HN 0.512 nan 8.150 nan 0.000 0.443 147 c N -0.947 117.593 118.600 -0.099 0.000 2.432 147 c HA -0.081 4.491 4.570 0.003 0.000 0.277 147 c C 3.056 177.163 174.090 0.028 0.000 1.249 147 c CA 1.557 57.908 56.329 0.038 0.000 1.725 147 c CB -1.554 40.992 42.510 0.061 0.000 2.028 147 c HN 0.664 nan 8.230 nan 0.000 0.477 148 T N 0.376 114.905 114.554 -0.042 0.000 2.759 148 T HA -0.203 4.149 4.350 0.003 0.000 0.269 148 T C 1.973 176.661 174.700 -0.021 0.000 1.042 148 T CA 1.831 63.910 62.100 -0.036 0.000 1.140 148 T CB -0.485 68.340 68.868 -0.072 0.000 0.864 148 T HN 0.658 nan 8.240 nan 0.000 0.455 149 S N 1.348 117.031 115.700 -0.029 0.000 2.370 149 S HA -0.138 4.334 4.470 0.003 0.000 0.226 149 S C 1.680 176.288 174.600 0.014 0.000 1.033 149 S CA 1.145 59.335 58.200 -0.016 0.000 1.011 149 S CB -0.298 62.887 63.200 -0.024 0.000 0.852 149 S HN 0.486 nan 8.310 nan 0.000 0.457 150 K N 1.367 121.796 120.400 0.048 0.000 2.591 150 K HA 0.160 4.482 4.320 0.003 0.000 0.197 150 K C -0.062 176.615 176.600 0.128 0.000 1.026 150 K CA 0.256 56.609 56.287 0.110 0.000 1.127 150 K CB -0.219 32.389 32.500 0.179 0.000 0.871 150 K HN 0.400 nan 8.250 nan 0.000 0.507 151 N N 0.683 119.415 118.700 0.053 0.000 2.758 151 N HA -0.174 4.568 4.740 0.003 0.000 0.248 151 N C -0.510 174.983 175.510 -0.028 0.000 1.076 151 N CA 1.378 54.425 53.050 -0.005 0.000 0.696 151 N CB -1.612 36.855 38.487 -0.034 0.000 0.979 151 N HN 0.503 nan 8.380 nan 0.000 0.550 152 S N -2.603 113.134 115.700 0.062 0.000 3.003 152 S HA 0.757 5.229 4.470 0.003 0.000 0.313 152 S C -0.854 173.793 174.600 0.079 0.000 1.230 152 S CA -0.383 57.850 58.200 0.054 0.000 0.977 152 S CB 2.128 65.553 63.200 0.375 0.000 1.340 152 S HN 0.049 nan 8.310 nan 0.000 0.608 153 S N 0.480 116.251 115.700 0.118 0.000 2.542 153 S HA 0.676 5.147 4.470 0.003 0.000 0.293 153 S C -0.802 173.860 174.600 0.103 0.000 1.089 153 S CA -0.623 57.619 58.200 0.071 0.000 0.961 153 S CB 1.314 64.549 63.200 0.059 0.000 1.062 153 S HN 0.851 nan 8.310 nan 0.000 0.483 154 L N 2.356 123.601 121.223 0.036 0.000 2.536 154 L HA 0.141 4.483 4.340 0.003 0.000 0.294 154 L C -0.114 176.836 176.870 0.134 0.000 1.257 154 L CA -0.165 54.707 54.840 0.054 0.000 0.850 154 L CB -0.073 41.922 42.059 -0.107 0.000 1.105 154 L HN 0.643 nan 8.230 nan 0.000 0.517 155 L N 4.079 125.419 121.223 0.195 0.000 2.601 155 L HA 0.153 4.495 4.340 0.003 0.000 0.277 155 L C 0.157 177.150 176.870 0.205 0.000 1.219 155 L CA 0.850 55.827 54.840 0.229 0.000 0.915 155 L CB -0.248 41.975 42.059 0.274 0.000 1.160 155 L HN 0.840 nan 8.230 nan 0.000 0.494 156 S N 5.956 121.779 115.700 0.205 0.000 2.593 156 S HA 0.753 5.225 4.470 0.003 0.000 0.297 156 S C -0.405 174.344 174.600 0.249 0.000 1.112 156 S CA -1.033 57.297 58.200 0.216 0.000 1.043 156 S CB 1.845 65.164 63.200 0.199 0.000 1.054 156 S HN 0.491 nan 8.310 nan 0.000 0.516 157 I N 2.142 122.883 120.570 0.286 0.000 2.436 157 I HA 0.339 4.511 4.170 0.003 0.000 0.289 157 I C -0.186 176.101 176.117 0.285 0.000 1.010 157 I CA -0.436 61.023 61.300 0.265 0.000 1.098 157 I CB 1.852 39.988 38.000 0.226 0.000 1.266 157 I HN 0.805 nan 8.210 nan 0.000 0.434 158 D N 3.725 124.264 120.400 0.232 0.000 2.566 158 D HA 0.080 4.721 4.640 0.003 0.000 0.253 158 D C 0.609 177.048 176.300 0.231 0.000 0.992 158 D CA 0.783 54.925 54.000 0.236 0.000 0.940 158 D CB 0.769 41.688 40.800 0.199 0.000 1.095 158 D HN 0.511 nan 8.370 nan 0.000 0.480 159 N N 0.278 119.076 118.700 0.164 0.000 2.592 159 N HA 0.046 4.788 4.740 0.003 0.000 0.292 159 N C 0.501 176.035 175.510 0.040 0.000 1.260 159 N CA -0.435 52.702 53.050 0.146 0.000 0.910 159 N CB 2.297 40.864 38.487 0.134 0.000 1.257 159 N HN -0.229 nan 8.380 nan 0.000 0.569 160 E N 0.528 120.764 120.200 0.060 0.000 2.299 160 E HA -0.132 4.219 4.350 0.003 0.000 0.193 160 E C 1.141 177.772 176.600 0.052 0.000 0.998 160 E CA 0.708 57.119 56.400 0.019 0.000 0.851 160 E CB 0.212 29.944 29.700 0.053 0.000 0.795 160 E HN 0.654 nan 8.360 nan 0.000 0.492 161 E N 1.130 121.382 120.200 0.087 0.000 2.076 161 E HA -0.169 4.183 4.350 0.003 0.000 0.190 161 E C 1.960 178.662 176.600 0.171 0.000 0.979 161 E CA 0.727 57.195 56.400 0.113 0.000 0.807 161 E CB -0.028 29.738 29.700 0.110 0.000 0.761 161 E HN 0.157 nan 8.360 nan 0.000 0.454 162 E N 0.443 120.765 120.200 0.202 0.000 2.086 162 E HA -0.279 4.073 4.350 0.003 0.000 0.200 162 E C 2.164 178.883 176.600 0.198 0.000 1.012 162 E CA 1.621 58.190 56.400 0.282 0.000 0.812 162 E CB -0.145 29.730 29.700 0.292 0.000 0.743 162 E HN 0.359 nan 8.360 nan 0.000 0.453 163 M N 0.299 119.965 119.600 0.109 0.000 2.073 163 M HA -0.242 4.239 4.480 0.003 0.000 0.258 163 M C 2.332 178.639 176.300 0.012 0.000 1.070 163 M CA 1.970 57.295 55.300 0.042 0.000 1.103 163 M CB -0.088 32.513 32.600 0.002 0.000 1.321 163 M HN -0.085 nan 8.290 nan 0.000 0.405 164 K N 0.186 120.609 120.400 0.040 0.000 2.057 164 K HA -0.200 4.122 4.320 0.003 0.000 0.207 164 K C 1.613 178.216 176.600 0.006 0.000 1.049 164 K CA 1.727 58.027 56.287 0.022 0.000 0.931 164 K CB -0.836 31.694 32.500 0.049 0.000 0.714 164 K HN 0.374 nan 8.250 nan 0.000 0.440 165 F N 0.405 120.297 119.950 -0.095 0.000 2.102 165 F HA -0.109 4.419 4.527 0.002 0.000 0.298 165 F C 1.577 177.218 175.800 -0.265 0.000 1.105 165 F CA 1.141 59.014 58.000 -0.211 0.000 1.239 165 F CB -0.612 38.165 39.000 -0.372 0.000 0.991 165 F HN 0.046 nan 8.300 nan 0.000 0.474 166 L N 0.800 121.657 121.223 -0.611 0.000 2.265 166 L HA -0.142 4.200 4.340 0.003 0.000 0.215 166 L C 2.721 179.341 176.870 -0.416 0.000 1.117 166 L CA 1.934 56.387 54.840 -0.644 0.000 0.782 166 L CB -1.418 40.509 42.059 -0.220 0.000 0.914 166 L HN 0.488 nan 8.230 nan 0.000 0.441 167 S N -2.055 113.479 115.700 -0.278 0.000 2.522 167 S HA 0.004 4.476 4.470 0.003 0.000 0.227 167 S C 1.882 176.361 174.600 -0.202 0.000 0.986 167 S CA 0.383 58.472 58.200 -0.184 0.000 0.929 167 S CB -0.390 62.744 63.200 -0.109 0.000 0.769 167 S HN 0.448 nan 8.310 nan 0.000 0.529 168 I N 0.643 121.044 120.570 -0.282 0.000 2.584 168 I HA 0.026 4.197 4.170 0.003 0.000 0.255 168 I C 1.739 177.689 176.117 -0.280 0.000 1.145 168 I CA 0.635 61.792 61.300 -0.239 0.000 1.462 168 I CB -0.116 37.758 38.000 -0.210 0.000 1.102 168 I HN 0.289 nan 8.210 nan 0.000 0.433 169 I N -0.518 119.794 120.570 -0.429 0.000 3.035 169 I HA 0.056 4.228 4.170 0.003 0.000 0.271 169 I C 0.354 176.298 176.117 -0.288 0.000 1.190 169 I CA 0.880 61.934 61.300 -0.411 0.000 1.472 169 I CB -0.349 37.257 38.000 -0.657 0.000 1.116 169 I HN 0.005 nan 8.210 nan 0.000 0.443 170 S N 0.616 116.182 115.700 -0.223 0.000 2.563 170 S HA 0.288 4.760 4.470 0.003 0.000 0.279 170 S C -1.848 172.704 174.600 -0.080 0.000 1.155 170 S CA -0.537 57.605 58.200 -0.098 0.000 0.928 170 S CB 2.583 65.823 63.200 0.067 0.000 1.107 170 S HN -0.090 nan 8.310 nan 0.000 0.462 171 P HA 0.000 nan 4.420 nan 0.000 0.216 171 P C 0.373 177.610 177.300 -0.105 0.000 1.153 171 P CA 0.781 63.825 63.100 -0.094 0.000 0.844 171 P CB 0.096 31.743 31.700 -0.089 0.000 0.787 172 S N -1.354 114.267 115.700 -0.131 0.000 2.526 172 S HA 0.651 5.123 4.470 0.003 0.000 0.293 172 S C -0.657 173.780 174.600 -0.271 0.000 1.092 172 S CA -0.553 57.535 58.200 -0.186 0.000 0.980 172 S CB 1.972 65.050 63.200 -0.203 0.000 1.048 172 S HN 0.130 nan 8.310 nan 0.000 0.483 173 S N 2.114 117.644 115.700 -0.283 0.000 2.543 173 S HA 0.490 4.962 4.470 0.003 0.000 0.274 173 S C -1.679 172.836 174.600 -0.142 0.000 1.149 173 S CA -0.856 57.145 58.200 -0.332 0.000 0.866 173 S CB 0.416 63.303 63.200 -0.523 0.000 1.111 173 S HN 0.797 nan 8.310 nan 0.000 0.457 174 W N 4.197 125.493 121.300 -0.007 0.000 2.193 174 W HA 0.417 5.078 4.660 0.003 0.000 0.338 174 W C 0.619 177.194 176.519 0.093 0.000 1.310 174 W CA -0.523 56.886 57.345 0.107 0.000 1.243 174 W CB 0.410 29.957 29.460 0.145 0.000 1.165 174 W HN 0.634 nan 8.180 nan 0.000 0.566 175 I N 0.114 120.955 120.570 0.452 0.000 2.846 175 I HA 0.701 4.873 4.170 0.003 0.000 0.307 175 I C 0.736 177.078 176.117 0.376 0.000 1.053 175 I CA -1.431 60.043 61.300 0.289 0.000 1.050 175 I CB 1.757 39.839 38.000 0.137 0.000 1.239 175 I HN 0.497 nan 8.210 nan 0.000 0.439 176 G N 3.648 112.613 108.800 0.275 0.000 3.003 176 G HA2 0.450 4.411 3.960 0.003 0.000 0.266 176 G HA3 0.450 4.411 3.960 0.003 0.000 0.266 176 G C -0.330 174.799 174.900 0.382 0.000 0.755 176 G CA -0.033 45.281 45.100 0.358 0.000 2.061 176 G HN 0.371 nan 8.290 nan 0.000 0.599 177 V N 1.650 121.803 119.914 0.400 0.000 2.808 177 V HA 0.793 4.915 4.120 0.003 0.000 0.308 177 V C -0.574 175.736 176.094 0.361 0.000 1.099 177 V CA -0.805 61.615 62.300 0.200 0.000 0.920 177 V CB 1.580 33.172 31.823 -0.385 0.000 1.014 177 V HN 0.574 nan 8.190 nan 0.000 0.425 178 F N 2.252 122.306 119.950 0.173 0.000 2.779 178 F HA 0.862 5.390 4.527 0.003 0.000 0.316 178 F C -1.122 174.589 175.800 -0.149 0.000 1.164 178 F CA -1.294 56.696 58.000 -0.016 0.000 0.924 178 F CB 1.690 40.347 39.000 -0.571 0.000 1.348 178 F HN 0.337 nan 8.300 nan 0.000 0.467 179 R N 1.106 121.386 120.500 -0.366 0.000 2.744 179 R HA 0.397 4.739 4.340 0.003 0.000 0.279 179 R C -0.113 176.100 176.300 -0.144 0.000 0.977 179 R CA -1.016 54.782 56.100 -0.503 0.000 0.906 179 R CB 1.850 31.668 30.300 -0.803 0.000 1.197 179 R HN 0.686 nan 8.270 nan 0.000 0.463 180 N N 0.255 118.880 118.700 -0.124 0.000 2.216 180 N HA -0.084 4.658 4.740 0.003 0.000 0.183 180 N C 0.572 176.072 175.510 -0.017 0.000 1.017 180 N CA 1.173 54.194 53.050 -0.049 0.000 0.861 180 N CB 0.180 38.568 38.487 -0.165 0.000 0.986 180 N HN 0.612 nan 8.380 nan 0.000 0.428 181 S N -2.404 113.315 115.700 0.030 0.000 2.643 181 S HA 0.340 4.812 4.470 0.003 0.000 0.270 181 S C 0.738 175.295 174.600 -0.073 0.000 1.166 181 S CA -0.496 57.710 58.200 0.010 0.000 0.815 181 S CB 0.942 64.186 63.200 0.074 0.000 1.139 181 S HN -0.051 nan 8.310 nan 0.000 0.472 182 S N 0.487 116.146 115.700 -0.067 0.000 2.400 182 S HA -0.152 4.319 4.470 0.003 0.000 0.234 182 S C 0.476 175.055 174.600 -0.034 0.000 1.049 182 S CA 2.272 60.434 58.200 -0.063 0.000 1.039 182 S CB -0.611 62.572 63.200 -0.029 0.000 0.856 182 S HN 0.855 nan 8.310 nan 0.000 0.465 183 H N 0.939 119.866 119.070 -0.237 0.000 2.651 183 H HA 0.365 4.923 4.556 0.003 0.000 0.252 183 H C -0.789 174.245 175.328 -0.490 0.000 1.365 183 H CA -0.665 55.213 56.048 -0.285 0.000 1.539 183 H CB -0.162 29.482 29.762 -0.196 0.000 1.621 183 H HN 0.259 nan 8.280 nan 0.000 0.526 184 H N 2.735 121.586 119.070 -0.365 0.000 2.670 184 H HA 0.343 4.901 4.556 0.003 0.000 0.361 184 H C -2.376 172.678 175.328 -0.457 0.000 1.169 184 H CA -2.026 53.742 56.048 -0.466 0.000 1.198 184 H CB 1.879 31.456 29.762 -0.309 0.000 1.700 184 H HN 0.431 nan 8.280 nan 0.000 0.542 185 P HA -0.072 nan 4.420 nan 0.000 0.270 185 P C -0.456 176.755 177.300 -0.149 0.000 1.223 185 P CA -0.225 62.811 63.100 -0.106 0.000 0.785 185 P CB 0.768 32.458 31.700 -0.016 0.000 0.923 186 W N 0.642 121.959 121.300 0.028 0.000 2.251 186 W HA 0.283 4.945 4.660 0.004 0.000 0.327 186 W C -0.082 176.403 176.519 -0.056 0.000 1.361 186 W CA 0.126 57.458 57.345 -0.021 0.000 1.234 186 W CB 0.284 29.808 29.460 0.108 0.000 1.212 186 W HN 0.009 nan 8.180 nan 0.000 0.557 187 V N 3.294 123.187 119.914 -0.036 0.000 2.680 187 V HA 0.433 4.554 4.120 0.003 0.000 0.309 187 V C 0.465 176.548 176.094 -0.019 0.000 1.052 187 V CA -1.037 61.181 62.300 -0.136 0.000 0.908 187 V CB 1.682 33.215 31.823 -0.484 0.000 1.001 187 V HN 0.595 nan 8.190 nan 0.000 0.431 188 T N 1.381 116.021 114.554 0.142 0.000 2.824 188 T HA 0.311 4.663 4.350 0.003 0.000 0.277 188 T C 0.879 175.761 174.700 0.304 0.000 0.975 188 T CA -0.601 61.641 62.100 0.237 0.000 0.966 188 T CB 0.728 69.750 68.868 0.256 0.000 1.054 188 T HN 0.358 nan 8.240 nan 0.000 0.533 189 M N 0.872 120.663 119.600 0.318 0.000 2.595 189 M HA 0.138 4.620 4.480 0.003 0.000 0.248 189 M C 1.070 177.482 176.300 0.188 0.000 1.119 189 M CA 0.411 55.884 55.300 0.287 0.000 1.079 189 M CB -1.295 31.439 32.600 0.222 0.000 1.472 189 M HN 0.566 nan 8.290 nan 0.000 0.501 190 N N 0.715 119.517 118.700 0.169 0.000 2.398 190 N HA 0.105 4.847 4.740 0.003 0.000 0.188 190 N C 1.047 176.625 175.510 0.114 0.000 1.122 190 N CA 0.717 53.843 53.050 0.127 0.000 0.866 190 N CB 0.185 38.745 38.487 0.121 0.000 0.970 190 N HN 0.511 nan 8.380 nan 0.000 0.462 191 G N 0.427 109.305 108.800 0.131 0.000 2.171 191 G HA2 -0.240 3.722 3.960 0.003 0.000 0.238 191 G HA3 -0.240 3.722 3.960 0.003 0.000 0.238 191 G C -0.290 174.656 174.900 0.077 0.000 1.039 191 G CA -0.005 45.154 45.100 0.097 0.000 0.759 191 G HN 0.249 nan 8.290 nan 0.000 0.501 192 L N -0.579 120.703 121.223 0.099 0.000 2.301 192 L HA 0.863 5.205 4.340 0.003 0.000 0.264 192 L C 0.847 177.784 176.870 0.112 0.000 1.016 192 L CA -0.951 53.946 54.840 0.094 0.000 0.821 192 L CB 1.943 44.068 42.059 0.111 0.000 1.346 192 L HN 0.288 nan 8.230 nan 0.000 0.429 193 A N 0.992 123.870 122.820 0.097 0.000 2.409 193 A HA 0.273 4.595 4.320 0.003 0.000 0.267 193 A C -0.766 176.930 177.584 0.186 0.000 1.127 193 A CA -0.067 52.044 52.037 0.124 0.000 0.795 193 A CB -0.179 18.865 19.000 0.075 0.000 1.061 193 A HN 0.532 nan 8.150 nan 0.000 0.502 194 F N 2.609 122.620 119.950 0.102 0.000 2.466 194 F HA 0.280 4.809 4.527 0.002 0.000 0.363 194 F C 1.055 176.892 175.800 0.062 0.000 1.109 194 F CA -0.002 58.067 58.000 0.116 0.000 1.161 194 F CB 0.732 39.836 39.000 0.173 0.000 1.117 194 F HN 0.703 nan 8.300 nan 0.000 0.539 195 K N 3.355 123.461 120.400 -0.491 0.000 2.444 195 K HA 0.045 4.367 4.320 0.003 0.000 0.193 195 K C -0.510 175.697 176.600 -0.655 0.000 1.024 195 K CA 0.112 56.119 56.287 -0.467 0.000 1.077 195 K CB -0.025 32.241 32.500 -0.389 0.000 0.833 195 K HN 0.638 nan 8.250 nan 0.000 0.517 196 H N 0.583 119.177 119.070 -0.794 0.000 2.502 196 H HA 0.161 4.719 4.556 0.003 0.000 0.327 196 H C -0.503 174.693 175.328 -0.219 0.000 1.099 196 H CA -0.602 55.147 56.048 -0.498 0.000 1.323 196 H CB 0.947 30.392 29.762 -0.529 0.000 1.450 196 H HN 0.002 nan 8.280 nan 0.000 0.502 197 E N 2.397 122.619 120.200 0.035 0.000 2.373 197 E HA 0.117 4.469 4.350 0.003 0.000 0.267 197 E C -0.276 176.364 176.600 0.066 0.000 1.032 197 E CA -0.160 56.275 56.400 0.058 0.000 0.889 197 E CB 1.156 30.881 29.700 0.043 0.000 0.984 197 E HN 0.327 nan 8.360 nan 0.000 0.425 198 I N 2.340 122.911 120.570 0.001 0.000 2.545 198 I HA 0.271 4.443 4.170 0.003 0.000 0.292 198 I C -0.527 175.557 176.117 -0.054 0.000 1.040 198 I CA -0.727 60.510 61.300 -0.106 0.000 1.068 198 I CB 1.452 39.199 38.000 -0.421 0.000 1.251 198 I HN 0.444 nan 8.210 nan 0.000 0.424 205 E N 0.712 120.941 120.200 0.048 0.000 3.167 205 E HA 0.497 4.849 4.350 0.003 0.000 0.210 205 E C -1.400 175.239 176.600 0.065 0.000 1.004 205 E CA -0.156 56.270 56.400 0.044 0.000 1.256 205 E CB 0.115 29.837 29.700 0.037 0.000 1.193 205 E HN 0.485 nan 8.360 nan 0.000 0.448 206 L N 1.531 122.811 121.223 0.094 0.000 2.262 206 L HA 0.433 4.774 4.340 0.003 0.000 0.288 206 L C 0.503 177.479 176.870 0.177 0.000 1.035 206 L CA -0.502 54.432 54.840 0.156 0.000 0.820 206 L CB 0.957 43.132 42.059 0.192 0.000 1.204 206 L HN 0.089 nan 8.230 nan 0.000 0.424 207 N N 1.382 120.158 118.700 0.127 0.000 2.170 207 N HA 0.203 4.945 4.740 0.003 0.000 0.222 207 N C -0.748 174.809 175.510 0.078 0.000 1.218 207 N CA 0.016 53.057 53.050 -0.016 0.000 0.889 207 N CB 0.952 39.379 38.487 -0.101 0.000 1.083 207 N HN 0.422 nan 8.380 nan 0.000 0.520 208 c N 0.711 119.467 118.600 0.261 0.000 2.626 208 c HA 0.821 5.393 4.570 0.003 0.000 0.310 208 c C 0.293 174.584 174.090 0.335 0.000 1.191 208 c CA -1.140 55.243 56.329 0.089 0.000 1.517 208 c CB 1.314 43.518 42.510 -0.510 0.000 2.102 208 c HN 0.344 nan 8.230 nan 0.000 0.479 209 A N 1.936 124.867 122.820 0.185 0.000 2.303 209 A HA 0.885 5.207 4.320 0.003 0.000 0.317 209 A C -0.521 177.252 177.584 0.316 0.000 1.149 209 A CA -0.290 51.749 52.037 0.004 0.000 0.822 209 A CB 0.536 19.314 19.000 -0.371 0.000 1.131 209 A HN 1.271 nan 8.150 nan 0.000 0.493 210 V N 0.399 120.380 119.914 0.112 0.000 2.760 210 V HA 0.602 4.724 4.120 0.003 0.000 0.309 210 V C -0.702 175.365 176.094 -0.045 0.000 1.077 210 V CA -0.814 61.501 62.300 0.024 0.000 0.910 210 V CB 1.329 33.008 31.823 -0.240 0.000 1.008 210 V HN 0.874 nan 8.190 nan 0.000 0.424 211 L N 3.459 124.658 121.223 -0.041 0.000 2.260 211 L HA 0.554 4.896 4.340 0.003 0.000 0.289 211 L C -0.121 176.696 176.870 -0.088 0.000 1.057 211 L CA 0.580 55.393 54.840 -0.045 0.000 0.811 211 L CB 0.760 42.815 42.059 -0.007 0.000 1.184 211 L HN 0.845 nan 8.230 nan 0.000 0.429 212 Q N 4.935 124.686 119.800 -0.082 0.000 2.347 212 Q HA 0.450 4.792 4.340 0.003 0.000 0.265 212 Q C -0.671 175.286 176.000 -0.070 0.000 1.024 212 Q CA -0.823 54.925 55.803 -0.092 0.000 0.731 212 Q CB 2.095 30.772 28.738 -0.101 0.000 1.245 212 Q HN 0.680 nan 8.270 nan 0.000 0.472 213 V N 0.634 120.504 119.914 -0.073 0.000 5.791 213 V HA -0.351 3.771 4.120 0.003 0.000 0.241 213 V C 0.327 176.392 176.094 -0.049 0.000 0.700 213 V CA 1.244 63.506 62.300 -0.064 0.000 0.848 213 V CB -1.994 29.794 31.823 -0.059 0.000 0.947 213 V HN 1.271 nan 8.190 nan 0.000 0.423 214 N N 0.378 119.049 118.700 -0.048 0.000 2.696 214 N HA -0.248 4.494 4.740 0.003 0.000 0.249 214 N C 0.173 175.670 175.510 -0.022 0.000 1.090 214 N CA 1.149 54.180 53.050 -0.032 0.000 0.716 214 N CB -0.099 38.372 38.487 -0.026 0.000 1.020 214 N HN 0.820 nan 8.380 nan 0.000 0.548 215 R N 0.016 120.500 120.500 -0.026 0.000 2.668 215 R HA 0.441 4.782 4.340 0.003 0.000 0.272 215 R C -0.893 175.394 176.300 -0.021 0.000 1.019 215 R CA -0.663 55.426 56.100 -0.018 0.000 0.894 215 R CB 1.140 31.428 30.300 -0.020 0.000 1.228 215 R HN 0.092 nan 8.270 nan 0.000 0.460 216 L N 2.173 123.390 121.223 -0.010 0.000 2.260 216 L HA 0.495 4.837 4.340 0.003 0.000 0.289 216 L C 0.478 177.311 176.870 -0.061 0.000 1.057 216 L CA -0.199 54.627 54.840 -0.022 0.000 0.811 216 L CB 0.842 42.924 42.059 0.039 0.000 1.184 216 L HN 0.279 nan 8.230 nan 0.000 0.429 217 K N 1.910 122.263 120.400 -0.078 0.000 2.259 217 K HA 0.474 4.796 4.320 0.003 0.000 0.249 217 K C -0.573 175.983 176.600 -0.073 0.000 0.942 217 K CA -0.530 55.718 56.287 -0.065 0.000 0.816 217 K CB 1.972 34.440 32.500 -0.054 0.000 1.155 217 K HN 0.447 nan 8.250 nan 0.000 0.428 218 S N 1.157 116.847 115.700 -0.017 0.000 2.545 218 S HA 0.661 5.133 4.470 0.003 0.000 0.275 218 S C -1.186 173.492 174.600 0.130 0.000 1.299 218 S CA -0.407 57.847 58.200 0.090 0.000 1.048 218 S CB 0.802 64.132 63.200 0.218 0.000 0.938 218 S HN 0.649 nan 8.310 nan 0.000 0.496 219 A N 3.173 126.128 122.820 0.224 0.000 2.572 219 A HA 0.620 4.941 4.320 0.003 0.000 0.295 219 A C -0.928 176.843 177.584 0.311 0.000 1.072 219 A CA -0.802 51.366 52.037 0.218 0.000 0.691 219 A CB 1.228 20.302 19.000 0.124 0.000 1.291 219 A HN 0.681 nan 8.150 nan 0.000 0.404 220 Q N 0.680 120.626 119.800 0.244 0.000 2.271 220 Q HA 0.185 4.527 4.340 0.003 0.000 0.273 220 Q C 0.626 176.818 176.000 0.321 0.000 1.051 220 Q CA 0.424 56.357 55.803 0.216 0.000 0.901 220 Q CB 0.230 29.056 28.738 0.147 0.000 1.174 220 Q HN 0.651 nan 8.270 nan 0.000 0.385 221 c N 2.962 121.675 118.600 0.187 0.000 2.410 221 c HA -0.045 4.527 4.570 0.003 0.000 0.281 221 c C 1.902 176.079 174.090 0.146 0.000 1.318 221 c CA 1.047 57.420 56.329 0.073 0.000 1.776 221 c CB -1.194 41.261 42.510 -0.093 0.000 1.942 221 c HN 0.982 nan 8.230 nan 0.000 0.508 222 G N -0.055 108.841 108.800 0.160 0.000 2.920 222 G HA2 0.068 4.029 3.960 0.003 0.000 0.208 222 G HA3 0.068 4.029 3.960 0.003 0.000 0.208 222 G C 0.575 175.601 174.900 0.209 0.000 1.159 222 G CA 0.134 45.324 45.100 0.151 0.000 0.784 222 G HN 0.511 nan 8.290 nan 0.000 0.535 223 S N 0.467 116.350 115.700 0.305 0.000 2.562 223 S HA 0.305 4.777 4.470 0.003 0.000 0.281 223 S C 0.517 175.318 174.600 0.335 0.000 1.333 223 S CA -0.203 58.157 58.200 0.267 0.000 1.052 223 S CB 1.217 64.550 63.200 0.221 0.000 0.884 223 S HN 0.175 nan 8.310 nan 0.000 0.506 224 S N 2.608 118.429 115.700 0.201 0.000 2.465 224 S HA 0.473 4.945 4.470 0.003 0.000 0.279 224 S C -0.100 174.567 174.600 0.112 0.000 1.201 224 S CA -0.411 57.910 58.200 0.201 0.000 1.053 224 S CB -0.264 63.013 63.200 0.128 0.000 0.953 224 S HN 0.473 nan 8.310 nan 0.000 0.488 225 I N 2.930 123.577 120.570 0.128 0.000 2.865 225 I HA 0.383 4.554 4.170 0.003 0.000 0.302 225 I C -0.345 175.743 176.117 -0.048 0.000 1.140 225 I CA -1.092 60.103 61.300 -0.176 0.000 1.021 225 I CB 1.480 39.003 38.000 -0.795 0.000 1.233 225 I HN 0.327 nan 8.210 nan 0.000 0.427 226 I N 3.571 124.062 120.570 -0.130 0.000 2.872 226 I HA -0.077 4.095 4.170 0.003 0.000 0.291 226 I C -0.472 175.613 176.117 -0.053 0.000 1.216 226 I CA 0.607 61.844 61.300 -0.105 0.000 1.424 226 I CB -0.363 37.514 38.000 -0.205 0.000 1.351 226 I HN 0.460 nan 8.210 nan 0.000 0.592 227 Y N 3.208 123.472 120.300 -0.059 0.000 2.477 227 Y HA 0.648 5.201 4.550 0.004 0.000 0.347 227 Y C -0.826 175.078 175.900 0.006 0.000 0.981 227 Y CA -1.128 56.962 58.100 -0.015 0.000 1.033 227 Y CB 0.829 39.380 38.460 0.151 0.000 1.245 227 Y HN 0.536 nan 8.280 nan 0.000 0.455 228 H N 1.034 120.194 119.070 0.149 0.000 2.616 228 H HA 0.791 5.349 4.556 0.004 0.000 0.353 228 H C -0.927 174.523 175.328 0.202 0.000 1.170 228 H CA -1.078 55.023 56.048 0.088 0.000 1.212 228 H CB 1.709 31.516 29.762 0.076 0.000 1.653 228 H HN 0.851 nan 8.280 nan 0.000 0.537 229 c N 0.987 119.754 118.600 0.278 0.000 2.529 229 c HA 0.603 5.175 4.570 0.003 0.000 0.329 229 c C -0.324 173.889 174.090 0.206 0.000 1.194 229 c CA -0.805 55.658 56.329 0.222 0.000 1.779 229 c CB 1.146 43.757 42.510 0.167 0.000 2.322 229 c HN 0.777 nan 8.230 nan 0.000 0.500 230 K N 0.811 121.353 120.400 0.237 0.000 2.523 230 K HA 0.512 4.834 4.320 0.003 0.000 0.257 230 K C -1.677 175.077 176.600 0.257 0.000 0.932 230 K CA -0.411 55.939 56.287 0.104 0.000 0.812 230 K CB 1.049 33.502 32.500 -0.078 0.000 1.326 230 K HN 0.882 nan 8.250 nan 0.000 0.433 231 H N 1.817 120.902 119.070 0.024 0.000 2.463 231 H HA 0.337 4.895 4.556 0.004 0.000 0.332 231 H C -0.439 174.893 175.328 0.007 0.000 1.127 231 H CA -0.329 55.740 56.048 0.035 0.000 1.238 231 H CB 1.431 31.209 29.762 0.025 0.000 1.478 231 H HN 0.434 nan 8.280 nan 0.000 0.499 232 K N 0.000 120.447 120.400 0.078 0.000 2.780 232 K HA 0.000 4.322 4.320 0.003 0.000 0.191 232 K CA 0.000 56.319 56.287 0.054 0.000 0.838 232 K CB 0.000 32.509 32.500 0.015 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543