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 3cdg_1_K 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 0.000 177.624 177.584 0.066 0.000 1.274 113 A CA 0.000 52.067 52.037 0.050 0.000 0.836 113 A CB 0.000 19.038 19.000 0.064 0.000 0.831 114 R N 1.466 121.982 120.500 0.026 0.000 2.490 114 R HA 0.527 4.867 4.340 0.000 0.000 0.280 114 R C -0.058 176.262 176.300 0.032 0.000 1.077 114 R CA 0.199 56.281 56.100 -0.029 0.000 1.065 114 R CB 0.656 30.924 30.300 -0.053 0.000 1.003 114 R HN 0.997 nan 8.270 nan 0.000 0.470 115 H N -2.475 116.599 119.070 0.007 0.000 2.985 115 H HA 0.276 4.832 4.556 -0.000 0.000 0.360 115 H C -0.484 174.845 175.328 0.002 0.000 1.221 115 H CA -1.011 55.048 56.048 0.017 0.000 1.121 115 H CB 0.476 30.256 29.762 0.031 0.000 1.854 115 H HN 0.626 nan 8.280 nan 0.000 0.551 116 C N 1.511 120.918 119.300 0.179 0.000 2.692 116 C HA 0.359 4.819 4.460 0.000 0.000 0.409 116 C C 1.983 177.011 174.990 0.063 0.000 1.284 116 C CA 1.136 60.208 59.018 0.090 0.000 1.909 116 C CB -0.698 27.118 27.740 0.126 0.000 2.713 116 C HN 1.015 nan 8.230 nan 0.000 0.649 117 G N 1.025 109.778 108.800 -0.079 0.000 2.545 117 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 117 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 117 G C 1.198 176.022 174.900 -0.128 0.000 1.144 117 G CA 0.519 45.530 45.100 -0.147 0.000 0.813 117 G HN 0.949 nan 8.290 nan 0.000 0.531 118 H N -0.935 118.124 119.070 -0.019 0.000 2.357 118 H HA 0.112 4.668 4.556 0.000 0.000 0.301 118 H C 0.829 176.096 175.328 -0.102 0.000 1.082 118 H CA 0.514 56.536 56.048 -0.044 0.000 1.342 118 H CB 0.104 29.850 29.762 -0.027 0.000 1.389 118 H HN 0.246 nan 8.280 nan 0.000 0.511 119 c N 1.247 119.864 118.600 0.029 0.000 2.364 119 c HA 0.290 4.860 4.570 0.000 0.000 0.356 119 c C -1.687 172.272 174.090 -0.219 0.000 1.201 119 c CA -1.781 54.459 56.329 -0.148 0.000 2.227 119 c CB 1.476 43.982 42.510 -0.006 0.000 2.387 119 c HN 0.263 nan 8.230 nan 0.000 0.546 120 P HA -0.006 nan 4.420 nan 0.000 0.272 120 P C 0.665 177.759 177.300 -0.344 0.000 1.243 120 P CA 0.257 62.980 63.100 -0.628 0.000 0.803 120 P CB 0.460 31.241 31.700 -1.530 0.000 0.974 121 E N 0.923 120.908 120.200 -0.357 0.000 1.998 121 E HA -0.221 4.129 4.350 0.000 0.000 0.196 121 E C 1.332 177.769 176.600 -0.272 0.000 1.003 121 E CA 1.229 57.203 56.400 -0.711 0.000 0.829 121 E CB -0.198 29.196 29.700 -0.510 0.000 0.777 121 E HN 0.481 nan 8.360 nan 0.000 0.460 122 E N -0.113 120.124 120.200 0.061 0.000 2.463 122 E HA -0.062 4.288 4.350 0.000 0.000 0.191 122 E C -0.478 176.273 176.600 0.252 0.000 1.083 122 E CA -0.087 56.392 56.400 0.132 0.000 0.872 122 E CB -0.369 29.396 29.700 0.109 0.000 0.966 122 E HN 0.199 nan 8.360 nan 0.000 0.491 123 W N 1.818 123.123 121.300 0.009 0.000 2.129 123 W HA 0.363 5.023 4.660 -0.000 0.000 0.349 123 W C 0.982 177.539 176.519 0.063 0.000 1.279 123 W CA -0.929 56.456 57.345 0.067 0.000 1.306 123 W CB 0.258 29.759 29.460 0.068 0.000 1.140 123 W HN 0.015 nan 8.180 nan 0.000 0.613 124 I N 0.297 121.054 120.570 0.313 0.000 2.603 124 I HA 0.707 4.877 4.170 0.000 0.000 0.300 124 I C -0.155 176.177 176.117 0.358 0.000 1.017 124 I CA -0.757 60.699 61.300 0.259 0.000 1.098 124 I CB 2.193 40.297 38.000 0.174 0.000 1.279 124 I HN 0.366 nan 8.210 nan 0.000 0.437 125 T N 2.390 117.120 114.554 0.292 0.000 2.823 125 T HA 0.425 4.775 4.350 0.000 0.000 0.279 125 T C -0.339 174.534 174.700 0.288 0.000 0.998 125 T CA -0.231 62.051 62.100 0.303 0.000 0.994 125 T CB 1.841 70.821 68.868 0.187 0.000 0.960 125 T HN 0.846 nan 8.240 nan 0.000 0.448 126 Y N 2.763 123.169 120.300 0.178 0.000 2.972 126 Y HA 0.557 5.107 4.550 0.000 0.000 0.229 126 Y C 0.793 176.653 175.900 -0.066 0.000 0.980 126 Y CA -0.067 57.975 58.100 -0.097 0.000 1.475 126 Y CB 0.474 38.664 38.460 -0.450 0.000 1.459 126 Y HN 0.664 nan 8.280 nan 0.000 0.460 127 S N 1.427 117.010 115.700 -0.196 0.000 2.389 127 S HA 0.361 4.831 4.470 0.000 0.000 0.201 127 S C -0.695 173.872 174.600 -0.056 0.000 1.422 127 S CA -0.194 57.811 58.200 -0.326 0.000 1.216 127 S CB -0.594 62.309 63.200 -0.495 0.000 1.130 127 S HN 0.585 nan 8.310 nan 0.000 0.465 128 N N 0.913 119.579 118.700 -0.056 0.000 2.922 128 N HA -0.178 4.562 4.740 0.000 0.000 0.231 128 N C -0.119 175.393 175.510 0.003 0.000 0.889 128 N CA 2.071 55.101 53.050 -0.033 0.000 1.027 128 N CB -1.505 36.962 38.487 -0.034 0.000 1.059 128 N HN 0.778 nan 8.380 nan 0.000 0.613 129 S N -1.181 114.550 115.700 0.051 0.000 2.566 129 S HA 0.783 5.253 4.470 0.000 0.000 0.298 129 S C 0.147 174.754 174.600 0.011 0.000 1.083 129 S CA -0.816 57.394 58.200 0.018 0.000 0.978 129 S CB 2.585 65.761 63.200 -0.040 0.000 1.073 129 S HN 0.247 nan 8.310 nan 0.000 0.491 130 c N 1.779 120.378 118.600 -0.001 0.000 2.370 130 c HA 0.769 5.339 4.570 0.000 0.000 0.354 130 c C -0.694 173.445 174.090 0.081 0.000 1.218 130 c CA -0.699 55.720 56.329 0.150 0.000 2.154 130 c CB -0.943 41.632 42.510 0.108 0.000 2.391 130 c HN 0.862 nan 8.230 nan 0.000 0.540 131 Y N -0.583 119.942 120.300 0.375 0.000 2.570 131 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 131 Y C -0.511 175.281 175.900 -0.181 0.000 1.014 131 Y CA -0.820 57.370 58.100 0.150 0.000 1.063 131 Y CB 1.384 39.911 38.460 0.111 0.000 1.272 131 Y HN 0.713 nan 8.280 nan 0.000 0.477 132 Y N 2.738 122.759 120.300 -0.464 0.000 2.349 132 Y HA 0.573 5.123 4.550 0.000 0.000 0.324 132 Y C -1.557 174.082 175.900 -0.435 0.000 1.005 132 Y CA -1.155 56.437 58.100 -0.847 0.000 1.240 132 Y CB 0.461 37.994 38.460 -1.544 0.000 1.117 132 Y HN 0.550 nan 8.280 nan 0.000 0.463 133 I N 6.507 126.625 120.570 -0.752 0.000 2.421 133 I HA 0.179 4.349 4.170 0.000 0.000 0.291 133 I C 1.445 177.149 176.117 -0.688 0.000 1.089 133 I CA 0.710 61.644 61.300 -0.610 0.000 1.354 133 I CB 0.842 38.521 38.000 -0.535 0.000 1.413 133 I HN 0.943 nan 8.210 nan 0.000 0.513 134 G N 4.466 113.069 108.800 -0.328 0.000 2.511 134 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 134 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 134 G C 1.204 175.909 174.900 -0.325 0.000 1.218 134 G CA 0.937 45.731 45.100 -0.509 0.000 0.788 134 G HN 0.713 nan 8.290 nan 0.000 0.560 135 K N -0.888 119.397 120.400 -0.191 0.000 3.596 135 K HA -0.188 4.132 4.320 0.000 0.000 0.295 135 K C 0.001 176.577 176.600 -0.040 0.000 1.230 135 K CA 1.618 57.839 56.287 -0.110 0.000 1.029 135 K CB -0.856 31.567 32.500 -0.130 0.000 1.303 135 K HN 0.638 nan 8.250 nan 0.000 0.442 136 E N 1.148 121.347 120.200 -0.001 0.000 2.204 136 E HA 0.310 4.660 4.350 0.000 0.000 0.276 136 E C -0.597 176.116 176.600 0.188 0.000 0.974 136 E CA -0.838 55.632 56.400 0.117 0.000 0.815 136 E CB 1.195 31.028 29.700 0.222 0.000 1.119 136 E HN 0.102 nan 8.360 nan 0.000 0.393 137 R N 2.944 123.531 120.500 0.146 0.000 2.265 137 R HA 0.504 4.844 4.340 0.000 0.000 0.319 137 R C -0.022 176.383 176.300 0.175 0.000 1.006 137 R CA -0.765 55.423 56.100 0.147 0.000 0.880 137 R CB 0.827 31.171 30.300 0.075 0.000 1.077 137 R HN 0.320 nan 8.270 nan 0.000 0.454 138 R N 0.595 121.231 120.500 0.226 0.000 2.764 138 R HA 0.311 4.651 4.340 0.000 0.000 0.270 138 R C -0.435 176.035 176.300 0.282 0.000 1.014 138 R CA -0.896 55.292 56.100 0.147 0.000 0.904 138 R CB 1.823 32.096 30.300 -0.046 0.000 1.236 138 R HN 0.530 nan 8.270 nan 0.000 0.466 139 T N -0.462 114.181 114.554 0.147 0.000 2.868 139 T HA 0.050 4.400 4.350 0.000 0.000 0.292 139 T C 1.056 175.640 174.700 -0.193 0.000 1.028 139 T CA -0.127 62.067 62.100 0.157 0.000 1.059 139 T CB 0.394 69.299 68.868 0.062 0.000 0.991 139 T HN 0.512 nan 8.240 nan 0.000 0.531 140 W N 2.768 123.546 121.300 -0.870 0.000 2.302 140 W HA -0.191 4.469 4.660 0.000 0.000 0.320 140 W C 2.183 178.274 176.519 -0.714 0.000 1.241 140 W CA 2.060 58.536 57.345 -1.448 0.000 1.264 140 W CB -0.074 28.476 29.460 -1.517 0.000 1.154 140 W HN 0.909 nan 8.180 nan 0.000 0.483 141 E N -0.353 119.743 120.200 -0.174 0.000 2.031 141 E HA -0.267 4.083 4.350 0.000 0.000 0.193 141 E C 1.914 178.327 176.600 -0.313 0.000 0.994 141 E CA 1.816 58.110 56.400 -0.178 0.000 0.800 141 E CB -0.594 29.073 29.700 -0.056 0.000 0.752 141 E HN 0.489 nan 8.360 nan 0.000 0.447 142 E N 0.729 120.772 120.200 -0.263 0.000 2.070 142 E HA -0.182 4.168 4.350 0.000 0.000 0.197 142 E C 2.303 178.640 176.600 -0.440 0.000 1.004 142 E CA 1.526 57.763 56.400 -0.272 0.000 0.805 142 E CB -0.030 29.555 29.700 -0.190 0.000 0.744 142 E HN 0.067 nan 8.360 nan 0.000 0.451 143 S N 1.025 116.368 115.700 -0.594 0.000 2.353 143 S HA -0.182 4.288 4.470 0.000 0.000 0.222 143 S C 1.893 176.114 174.600 -0.631 0.000 1.035 143 S CA 0.879 58.581 58.200 -0.830 0.000 1.025 143 S CB -0.385 62.418 63.200 -0.661 0.000 0.902 143 S HN 0.146 nan 8.310 nan 0.000 0.440 144 L N 2.352 123.143 121.223 -0.720 0.000 1.997 144 L HA -0.152 4.188 4.340 0.000 0.000 0.216 144 L C 1.992 178.641 176.870 -0.369 0.000 1.074 144 L CA 1.771 56.230 54.840 -0.635 0.000 0.763 144 L CB -1.055 40.527 42.059 -0.795 0.000 0.890 144 L HN 0.345 nan 8.230 nan 0.000 0.434 145 L N -1.304 119.729 121.223 -0.317 0.000 2.027 145 L HA -0.101 4.239 4.340 0.000 0.000 0.206 145 L C 2.684 179.451 176.870 -0.173 0.000 1.074 145 L CA 1.075 55.792 54.840 -0.204 0.000 0.745 145 L CB -1.389 40.568 42.059 -0.169 0.000 0.898 145 L HN 0.326 nan 8.230 nan 0.000 0.433 146 A N -0.003 122.681 122.820 -0.227 0.000 1.859 146 A HA -0.297 4.023 4.320 0.000 0.000 0.217 146 A C 2.443 179.987 177.584 -0.067 0.000 1.198 146 A CA 2.270 54.212 52.037 -0.157 0.000 0.629 146 A CB -1.453 17.371 19.000 -0.292 0.000 0.830 146 A HN 0.540 nan 8.150 nan 0.000 0.446 147 c N -1.004 117.555 118.600 -0.068 0.000 2.403 147 c HA -0.097 4.473 4.570 0.000 0.000 0.279 147 c C 3.026 177.114 174.090 -0.004 0.000 1.269 147 c CA 1.732 58.071 56.329 0.016 0.000 1.774 147 c CB -1.531 40.986 42.510 0.011 0.000 1.993 147 c HN 0.702 nan 8.230 nan 0.000 0.496 148 T N -1.297 113.222 114.554 -0.059 0.000 2.937 148 T HA -0.109 4.241 4.350 0.000 0.000 0.260 148 T C 1.994 176.677 174.700 -0.029 0.000 1.051 148 T CA 1.443 63.512 62.100 -0.051 0.000 1.141 148 T CB -0.320 68.502 68.868 -0.078 0.000 0.879 148 T HN 0.548 nan 8.240 nan 0.000 0.459 149 S N 1.050 116.730 115.700 -0.033 0.000 2.383 149 S HA -0.069 4.401 4.470 0.000 0.000 0.229 149 S C 1.514 176.120 174.600 0.010 0.000 1.030 149 S CA 1.091 59.281 58.200 -0.017 0.000 1.002 149 S CB -0.212 62.975 63.200 -0.023 0.000 0.829 149 S HN 0.418 nan 8.310 nan 0.000 0.467 150 K N 1.415 121.836 120.400 0.036 0.000 2.665 150 K HA 0.201 4.521 4.320 0.000 0.000 0.214 150 K C 0.112 176.785 176.600 0.122 0.000 1.032 150 K CA -0.071 56.277 56.287 0.101 0.000 1.198 150 K CB -0.105 32.487 32.500 0.153 0.000 0.941 150 K HN 0.252 nan 8.250 nan 0.000 0.491 151 N N 1.140 119.866 118.700 0.044 0.000 2.696 151 N HA -0.187 4.553 4.740 0.000 0.000 0.249 151 N C -0.566 174.919 175.510 -0.041 0.000 1.090 151 N CA 1.510 54.564 53.050 0.007 0.000 0.716 151 N CB -1.124 37.366 38.487 0.006 0.000 1.020 151 N HN 0.536 nan 8.380 nan 0.000 0.548 152 S N -2.998 112.687 115.700 -0.024 0.000 2.794 152 S HA 0.724 5.194 4.470 0.000 0.000 0.299 152 S C -0.160 174.394 174.600 -0.077 0.000 1.179 152 S CA -0.585 57.512 58.200 -0.171 0.000 0.838 152 S CB 2.521 65.697 63.200 -0.039 0.000 1.206 152 S HN -0.019 nan 8.310 nan 0.000 0.523 153 S N 0.093 115.745 115.700 -0.079 0.000 2.690 153 S HA 0.658 5.128 4.470 0.000 0.000 0.291 153 S C -0.409 174.200 174.600 0.014 0.000 1.138 153 S CA -0.570 57.611 58.200 -0.033 0.000 1.013 153 S CB 0.817 64.003 63.200 -0.024 0.000 1.053 153 S HN 0.660 nan 8.310 nan 0.000 0.539 154 L N 2.023 123.236 121.223 -0.018 0.000 2.476 154 L HA 0.336 4.676 4.340 0.000 0.000 0.264 154 L C -0.284 176.632 176.870 0.077 0.000 1.224 154 L CA -0.201 54.638 54.840 -0.003 0.000 0.821 154 L CB 0.069 42.042 42.059 -0.143 0.000 1.101 154 L HN 0.575 nan 8.230 nan 0.000 0.488 155 L N 2.948 124.250 121.223 0.131 0.000 2.500 155 L HA 0.253 4.593 4.340 0.000 0.000 0.272 155 L C -0.030 176.940 176.870 0.167 0.000 1.149 155 L CA 0.538 55.491 54.840 0.188 0.000 0.897 155 L CB -0.299 41.907 42.059 0.244 0.000 1.178 155 L HN 0.732 nan 8.230 nan 0.000 0.473 156 S N 5.730 121.532 115.700 0.170 0.000 2.593 156 S HA 0.674 5.144 4.470 0.000 0.000 0.297 156 S C -0.219 174.490 174.600 0.182 0.000 1.112 156 S CA -0.979 57.316 58.200 0.159 0.000 1.043 156 S CB 1.691 64.981 63.200 0.150 0.000 1.054 156 S HN 0.476 nan 8.310 nan 0.000 0.516 157 I N 3.138 123.802 120.570 0.157 0.000 2.377 157 I HA 0.246 4.416 4.170 0.000 0.000 0.282 157 I C 0.233 176.410 176.117 0.100 0.000 1.091 157 I CA -0.436 60.939 61.300 0.126 0.000 1.207 157 I CB -0.262 37.772 38.000 0.058 0.000 1.429 157 I HN 0.663 nan 8.210 nan 0.000 0.491 158 D N 3.363 123.864 120.400 0.168 0.000 2.119 158 D HA -0.148 4.492 4.640 0.000 0.000 0.199 158 D C 0.947 177.354 176.300 0.179 0.000 0.987 158 D CA 1.555 55.658 54.000 0.171 0.000 0.858 158 D CB 0.186 41.100 40.800 0.190 0.000 1.008 158 D HN 0.541 nan 8.370 nan 0.000 0.450 159 N N 0.357 119.174 118.700 0.194 0.000 2.472 159 N HA 0.012 4.752 4.740 0.000 0.000 0.289 159 N C 0.182 175.813 175.510 0.203 0.000 1.156 159 N CA -0.353 52.815 53.050 0.197 0.000 0.940 159 N CB 1.348 39.940 38.487 0.174 0.000 1.200 159 N HN -0.110 nan 8.380 nan 0.000 0.511 160 E N 0.580 120.902 120.200 0.203 0.000 2.512 160 E HA -0.106 4.244 4.350 0.000 0.000 0.195 160 E C 0.387 177.064 176.600 0.128 0.000 1.083 160 E CA 0.410 56.912 56.400 0.170 0.000 0.873 160 E CB 0.308 30.094 29.700 0.143 0.000 0.897 160 E HN 0.639 nan 8.360 nan 0.000 0.514 161 E N 0.799 121.085 120.200 0.142 0.000 2.330 161 E HA -0.068 4.282 4.350 0.000 0.000 0.200 161 E C 1.692 178.409 176.600 0.195 0.000 0.922 161 E CA -0.034 56.452 56.400 0.144 0.000 0.935 161 E CB 0.290 30.072 29.700 0.136 0.000 0.917 161 E HN 0.114 nan 8.360 nan 0.000 0.491 162 E N 0.552 120.899 120.200 0.244 0.000 2.396 162 E HA -0.174 4.176 4.350 0.000 0.000 0.200 162 E C 1.791 178.503 176.600 0.187 0.000 1.023 162 E CA 0.647 57.235 56.400 0.314 0.000 0.857 162 E CB 0.039 29.962 29.700 0.370 0.000 0.775 162 E HN 0.311 nan 8.360 nan 0.000 0.525 163 M N -0.191 119.484 119.600 0.125 0.000 2.435 163 M HA -0.041 4.439 4.480 0.000 0.000 0.265 163 M C 1.959 178.259 176.300 -0.000 0.000 1.104 163 M CA 0.729 56.059 55.300 0.049 0.000 1.140 163 M CB 0.262 32.905 32.600 0.071 0.000 1.372 163 M HN -0.147 nan 8.290 nan 0.000 0.456 164 K N 0.246 120.671 120.400 0.041 0.000 2.288 164 K HA -0.105 4.215 4.320 0.000 0.000 0.201 164 K C 1.416 178.017 176.600 0.001 0.000 1.048 164 K CA 1.062 57.361 56.287 0.019 0.000 0.956 164 K CB -0.430 32.100 32.500 0.050 0.000 0.746 164 K HN 0.345 nan 8.250 nan 0.000 0.461 165 F N -0.005 119.845 119.950 -0.166 0.000 2.118 165 F HA 0.006 4.533 4.527 -0.000 0.000 0.293 165 F C 1.475 177.071 175.800 -0.339 0.000 1.102 165 F CA 0.819 58.625 58.000 -0.322 0.000 1.247 165 F CB -0.736 37.849 39.000 -0.692 0.000 1.017 165 F HN -0.028 nan 8.300 nan 0.000 0.475 166 L N 1.062 121.782 121.223 -0.838 0.000 2.127 166 L HA -0.182 4.158 4.340 0.000 0.000 0.211 166 L C 2.675 179.223 176.870 -0.538 0.000 1.089 166 L CA 2.138 56.431 54.840 -0.911 0.000 0.757 166 L CB -1.153 40.645 42.059 -0.434 0.000 0.899 166 L HN 0.492 nan 8.230 nan 0.000 0.434 167 S N -2.255 113.251 115.700 -0.324 0.000 2.522 167 S HA 0.019 4.489 4.470 0.000 0.000 0.227 167 S C 1.860 176.341 174.600 -0.199 0.000 0.986 167 S CA 0.486 58.566 58.200 -0.200 0.000 0.929 167 S CB -0.440 62.693 63.200 -0.113 0.000 0.769 167 S HN 0.454 nan 8.310 nan 0.000 0.529 168 I N 0.200 120.614 120.570 -0.259 0.000 3.035 168 I HA 0.049 4.219 4.170 0.000 0.000 0.271 168 I C 1.659 177.631 176.117 -0.241 0.000 1.190 168 I CA 0.336 61.519 61.300 -0.195 0.000 1.472 168 I CB 0.027 37.953 38.000 -0.123 0.000 1.116 168 I HN 0.264 nan 8.210 nan 0.000 0.443 169 I N -0.393 119.935 120.570 -0.404 0.000 2.364 169 I HA 0.008 4.178 4.170 0.000 0.000 0.241 169 I C 0.951 176.881 176.117 -0.312 0.000 1.082 169 I CA 1.130 62.192 61.300 -0.397 0.000 1.401 169 I CB -0.580 37.036 38.000 -0.639 0.000 1.126 169 I HN -0.048 nan 8.210 nan 0.000 0.429 170 S N 0.263 115.771 115.700 -0.320 0.000 2.536 170 S HA 0.424 4.895 4.470 0.000 0.000 0.287 170 S C -1.802 172.733 174.600 -0.109 0.000 1.101 170 S CA -0.876 57.227 58.200 -0.162 0.000 0.950 170 S CB 2.388 65.562 63.200 -0.044 0.000 1.056 170 S HN -0.085 nan 8.310 nan 0.000 0.481 171 P HA 0.031 nan 4.420 nan 0.000 0.215 171 P C 0.059 177.310 177.300 -0.081 0.000 1.157 171 P CA 0.620 63.669 63.100 -0.084 0.000 0.856 171 P CB 0.150 31.803 31.700 -0.078 0.000 0.786 172 S N -2.513 113.135 115.700 -0.086 0.000 2.564 172 S HA 0.727 5.197 4.470 0.000 0.000 0.274 172 S C -0.773 173.719 174.600 -0.180 0.000 1.124 172 S CA -0.582 57.543 58.200 -0.126 0.000 0.869 172 S CB 1.941 65.047 63.200 -0.157 0.000 1.105 172 S HN 0.103 nan 8.310 nan 0.000 0.472 173 S N 0.389 115.957 115.700 -0.219 0.000 2.558 173 S HA 0.487 4.957 4.470 0.000 0.000 0.277 173 S C -1.767 172.746 174.600 -0.145 0.000 1.143 173 S CA -0.889 57.133 58.200 -0.296 0.000 0.865 173 S CB 0.219 63.153 63.200 -0.444 0.000 1.102 173 S HN 0.783 nan 8.310 nan 0.000 0.454 174 W N 3.442 124.717 121.300 -0.041 0.000 2.123 174 W HA 0.497 5.157 4.660 0.000 0.000 0.351 174 W C 0.633 177.182 176.519 0.050 0.000 1.292 174 W CA -0.341 57.039 57.345 0.059 0.000 1.263 174 W CB 0.460 29.934 29.460 0.023 0.000 1.165 174 W HN 0.705 nan 8.180 nan 0.000 0.590 175 I N -0.744 120.111 120.570 0.475 0.000 3.074 175 I HA 0.676 4.846 4.170 0.000 0.000 0.310 175 I C 0.393 176.730 176.117 0.366 0.000 1.153 175 I CA -1.553 59.917 61.300 0.283 0.000 0.993 175 I CB 1.756 39.846 38.000 0.149 0.000 1.237 175 I HN 0.476 nan 8.210 nan 0.000 0.443 176 G N 2.844 111.784 108.800 0.234 0.000 3.008 176 G HA2 0.490 4.450 3.960 0.000 0.000 0.272 176 G HA3 0.490 4.450 3.960 0.000 0.000 0.272 176 G C -0.479 174.618 174.900 0.328 0.000 0.764 176 G CA -0.075 45.215 45.100 0.317 0.000 2.029 176 G HN 0.416 nan 8.290 nan 0.000 0.587 177 V N 2.396 122.574 119.914 0.440 0.000 2.852 177 V HA 0.680 4.800 4.120 0.000 0.000 0.300 177 V C -0.735 175.628 176.094 0.448 0.000 1.205 177 V CA -0.836 61.610 62.300 0.243 0.000 0.940 177 V CB 1.308 32.940 31.823 -0.318 0.000 1.047 177 V HN 0.623 nan 8.190 nan 0.000 0.429 178 F N 2.152 122.201 119.950 0.167 0.000 2.745 178 F HA 0.878 5.405 4.527 0.000 0.000 0.316 178 F C -0.922 174.825 175.800 -0.089 0.000 1.155 178 F CA -1.455 56.563 58.000 0.030 0.000 0.937 178 F CB 1.711 40.415 39.000 -0.494 0.000 1.361 178 F HN 0.320 nan 8.300 nan 0.000 0.472 179 R N 1.024 121.321 120.500 -0.338 0.000 2.744 179 R HA 0.442 4.782 4.340 0.000 0.000 0.279 179 R C -0.141 176.041 176.300 -0.195 0.000 0.977 179 R CA -0.925 54.858 56.100 -0.529 0.000 0.906 179 R CB 2.078 31.836 30.300 -0.904 0.000 1.197 179 R HN 0.709 nan 8.270 nan 0.000 0.463 180 N N 0.751 119.402 118.700 -0.083 0.000 2.132 180 N HA -0.095 4.645 4.740 0.000 0.000 0.188 180 N C 0.743 176.293 175.510 0.067 0.000 1.069 180 N CA 0.937 54.035 53.050 0.080 0.000 0.887 180 N CB -0.634 37.918 38.487 0.109 0.000 1.059 180 N HN 0.591 nan 8.380 nan 0.000 0.453 181 S N -0.207 115.597 115.700 0.174 0.000 2.600 181 S HA 0.142 4.612 4.470 0.000 0.000 0.265 181 S C 1.114 175.563 174.600 -0.252 0.000 1.325 181 S CA -0.514 57.601 58.200 -0.142 0.000 1.002 181 S CB 1.104 64.098 63.200 -0.343 0.000 0.921 181 S HN 0.234 nan 8.310 nan 0.000 0.554 182 S N 0.435 116.027 115.700 -0.179 0.000 2.571 182 S HA -0.066 4.404 4.470 0.000 0.000 0.245 182 S C 0.003 174.531 174.600 -0.120 0.000 0.976 182 S CA 1.104 59.218 58.200 -0.144 0.000 0.954 182 S CB -0.739 62.412 63.200 -0.081 0.000 0.756 182 S HN 0.835 nan 8.310 nan 0.000 0.535 183 H N 0.836 119.660 119.070 -0.410 0.000 3.059 183 H HA 0.390 4.946 4.556 -0.000 0.000 0.302 183 H C -0.589 174.348 175.328 -0.652 0.000 1.264 183 H CA -0.583 55.211 56.048 -0.422 0.000 1.615 183 H CB 0.015 29.622 29.762 -0.258 0.000 1.795 183 H HN 0.138 nan 8.280 nan 0.000 0.556 184 H N 1.650 120.438 119.070 -0.470 0.000 2.960 184 H HA 0.419 4.975 4.556 0.000 0.000 0.303 184 H C -2.413 172.591 175.328 -0.539 0.000 1.412 184 H CA -2.201 53.567 56.048 -0.468 0.000 1.227 184 H CB 0.921 30.496 29.762 -0.312 0.000 1.912 184 H HN 0.401 nan 8.280 nan 0.000 0.583 185 P HA 0.033 nan 4.420 nan 0.000 0.277 185 P C -0.504 176.683 177.300 -0.188 0.000 1.240 185 P CA -0.304 62.685 63.100 -0.184 0.000 0.798 185 P CB 0.586 32.240 31.700 -0.077 0.000 0.979 186 W N 1.531 122.812 121.300 -0.032 0.000 2.308 186 W HA 0.306 4.967 4.660 0.000 0.000 0.324 186 W C -0.359 176.131 176.519 -0.048 0.000 1.387 186 W CA 0.156 57.481 57.345 -0.034 0.000 1.250 186 W CB 0.405 29.921 29.460 0.093 0.000 1.257 186 W HN 0.019 nan 8.180 nan 0.000 0.554 187 V N 3.708 123.649 119.914 0.045 0.000 2.656 187 V HA 0.325 4.445 4.120 0.000 0.000 0.307 187 V C 0.519 176.597 176.094 -0.026 0.000 1.051 187 V CA -1.015 61.237 62.300 -0.081 0.000 0.893 187 V CB 1.629 33.229 31.823 -0.373 0.000 0.999 187 V HN 0.593 nan 8.190 nan 0.000 0.426 188 T N 2.576 117.200 114.554 0.117 0.000 2.698 188 T HA 0.148 4.498 4.350 0.000 0.000 0.295 188 T C 1.221 176.066 174.700 0.240 0.000 1.007 188 T CA -0.284 61.922 62.100 0.178 0.000 0.980 188 T CB 0.496 69.501 68.868 0.228 0.000 1.036 188 T HN 0.364 nan 8.240 nan 0.000 0.526 189 M N 1.269 121.034 119.600 0.276 0.000 2.374 189 M HA 0.025 4.505 4.480 0.000 0.000 0.264 189 M C 1.422 177.847 176.300 0.208 0.000 1.067 189 M CA 0.891 56.371 55.300 0.300 0.000 1.103 189 M CB -1.511 31.212 32.600 0.206 0.000 1.402 189 M HN 0.628 nan 8.290 nan 0.000 0.444 190 N N 0.499 119.294 118.700 0.158 0.000 2.485 190 N HA 0.112 4.852 4.740 0.000 0.000 0.199 190 N C 1.415 176.983 175.510 0.097 0.000 1.236 190 N CA 0.843 53.962 53.050 0.114 0.000 0.852 190 N CB -0.250 38.299 38.487 0.102 0.000 1.018 190 N HN 0.517 nan 8.380 nan 0.000 0.457 191 G N 0.597 109.461 108.800 0.107 0.000 2.270 191 G HA2 -0.339 3.621 3.960 0.000 0.000 0.268 191 G HA3 -0.339 3.621 3.960 0.000 0.000 0.268 191 G C 0.276 175.195 174.900 0.032 0.000 0.982 191 G CA 0.504 45.637 45.100 0.054 0.000 0.628 191 G HN 0.366 nan 8.290 nan 0.000 0.544 192 L N 0.554 121.818 121.223 0.068 0.000 2.468 192 L HA 0.508 4.848 4.340 0.000 0.000 0.253 192 L C 1.279 178.204 176.870 0.093 0.000 1.237 192 L CA -0.027 54.859 54.840 0.077 0.000 0.823 192 L CB 0.315 42.435 42.059 0.103 0.000 1.124 192 L HN 0.338 nan 8.230 nan 0.000 0.504 193 A N 0.987 123.869 122.820 0.103 0.000 2.301 193 A HA 0.355 4.675 4.320 0.000 0.000 0.298 193 A C -0.656 177.068 177.584 0.233 0.000 1.185 193 A CA -0.393 51.728 52.037 0.140 0.000 0.830 193 A CB 0.200 19.256 19.000 0.095 0.000 1.112 193 A HN 0.529 nan 8.150 nan 0.000 0.508 194 F N 1.480 121.502 119.950 0.120 0.000 2.471 194 F HA 0.296 4.823 4.527 0.000 0.000 0.353 194 F C 0.867 176.756 175.800 0.148 0.000 1.113 194 F CA 0.288 58.374 58.000 0.143 0.000 1.262 194 F CB 0.800 39.893 39.000 0.155 0.000 1.146 194 F HN 0.562 nan 8.300 nan 0.000 0.578 195 K N 4.252 124.410 120.400 -0.403 0.000 3.174 195 K HA 0.243 4.563 4.320 0.000 0.000 0.207 195 K C -1.507 174.791 176.600 -0.503 0.000 1.190 195 K CA -0.270 55.828 56.287 -0.314 0.000 1.054 195 K CB 0.305 32.721 32.500 -0.139 0.000 1.154 195 K HN 0.586 nan 8.250 nan 0.000 0.495 196 H N -1.006 117.491 119.070 -0.954 0.000 2.977 196 H HA 0.281 4.837 4.556 0.000 0.000 0.350 196 H C -0.708 174.493 175.328 -0.212 0.000 1.238 196 H CA -0.760 54.959 56.048 -0.548 0.000 1.124 196 H CB 1.275 30.695 29.762 -0.570 0.000 1.866 196 H HN 0.039 nan 8.280 nan 0.000 0.550 197 E N 0.795 121.025 120.200 0.050 0.000 2.312 197 E HA 0.407 4.757 4.350 0.000 0.000 0.259 197 E C -0.721 175.920 176.600 0.068 0.000 1.122 197 E CA -0.671 55.764 56.400 0.060 0.000 0.922 197 E CB 1.552 31.272 29.700 0.033 0.000 1.109 197 E HN 0.338 nan 8.360 nan 0.000 0.442 198 I N 1.302 121.864 120.570 -0.014 0.000 2.731 198 I HA 0.207 4.377 4.170 0.000 0.000 0.289 198 I C -0.786 175.302 176.117 -0.048 0.000 1.399 198 I CA -0.521 60.714 61.300 -0.108 0.000 1.048 198 I CB 1.454 39.220 38.000 -0.390 0.000 1.345 198 I HN 0.419 nan 8.210 nan 0.000 0.425 205 E N 1.393 121.607 120.200 0.024 0.000 2.261 205 E HA 0.474 4.824 4.350 0.000 0.000 0.308 205 E C -1.235 175.390 176.600 0.042 0.000 1.400 205 E CA -0.105 56.306 56.400 0.018 0.000 1.542 205 E CB -0.522 29.186 29.700 0.013 0.000 1.369 205 E HN 0.391 nan 8.360 nan 0.000 0.493 206 L N 1.672 122.933 121.223 0.063 0.000 2.346 206 L HA 0.477 4.817 4.340 0.000 0.000 0.274 206 L C 0.593 177.532 176.870 0.116 0.000 1.007 206 L CA -0.785 54.125 54.840 0.117 0.000 0.818 206 L CB 1.680 43.838 42.059 0.165 0.000 1.284 206 L HN 0.214 nan 8.230 nan 0.000 0.424 207 N N 0.198 118.975 118.700 0.129 0.000 1.938 207 N HA 0.140 4.880 4.740 0.000 0.000 0.225 207 N C -0.854 174.739 175.510 0.140 0.000 1.400 207 N CA -0.026 53.042 53.050 0.030 0.000 0.772 207 N CB 1.110 39.537 38.487 -0.100 0.000 1.124 207 N HN 0.439 nan 8.380 nan 0.000 0.513 208 c N 1.356 120.064 118.600 0.180 0.000 2.493 208 c HA 0.856 5.426 4.570 0.000 0.000 0.326 208 c C 0.514 174.809 174.090 0.342 0.000 1.200 208 c CA -0.930 55.421 56.329 0.036 0.000 1.739 208 c CB 1.243 43.426 42.510 -0.544 0.000 2.300 208 c HN 0.330 nan 8.230 nan 0.000 0.500 209 A N 1.952 124.931 122.820 0.266 0.000 2.301 209 A HA 0.791 5.111 4.320 0.000 0.000 0.312 209 A C -0.162 177.591 177.584 0.282 0.000 1.182 209 A CA -0.287 51.801 52.037 0.086 0.000 0.826 209 A CB 0.493 19.346 19.000 -0.246 0.000 1.134 209 A HN 1.415 nan 8.150 nan 0.000 0.501 210 V N 0.568 120.549 119.914 0.112 0.000 2.919 210 V HA 0.816 4.936 4.120 0.000 0.000 0.316 210 V C -0.559 175.520 176.094 -0.025 0.000 1.077 210 V CA -1.048 61.267 62.300 0.026 0.000 0.977 210 V CB 1.532 33.248 31.823 -0.178 0.000 1.039 210 V HN 0.951 nan 8.190 nan 0.000 0.441 211 L N 2.506 123.706 121.223 -0.038 0.000 2.265 211 L HA 0.597 4.937 4.340 0.000 0.000 0.289 211 L C -0.276 176.553 176.870 -0.068 0.000 1.033 211 L CA 0.268 55.087 54.840 -0.035 0.000 0.814 211 L CB 0.911 42.965 42.059 -0.008 0.000 1.203 211 L HN 0.884 nan 8.230 nan 0.000 0.423 212 Q N 4.673 124.438 119.800 -0.060 0.000 2.397 212 Q HA 0.456 4.796 4.340 0.000 0.000 0.260 212 Q C -0.822 175.147 176.000 -0.051 0.000 1.002 212 Q CA -0.780 54.982 55.803 -0.069 0.000 0.716 212 Q CB 2.150 30.842 28.738 -0.076 0.000 1.258 212 Q HN 0.597 nan 8.270 nan 0.000 0.477 213 V N 2.417 122.297 119.914 -0.057 0.000 5.981 213 V HA -0.343 3.777 4.120 0.000 0.000 0.233 213 V C 0.525 176.598 176.094 -0.035 0.000 0.653 213 V CA 1.296 63.566 62.300 -0.050 0.000 0.677 213 V CB -2.049 29.748 31.823 -0.044 0.000 0.632 213 V HN 1.233 nan 8.190 nan 0.000 0.464 214 N N 0.380 119.058 118.700 -0.036 0.000 2.716 214 N HA -0.238 4.502 4.740 0.000 0.000 0.250 214 N C 0.092 175.603 175.510 0.001 0.000 1.033 214 N CA 0.959 54.000 53.050 -0.015 0.000 0.727 214 N CB -0.069 38.410 38.487 -0.013 0.000 0.950 214 N HN 0.666 nan 8.380 nan 0.000 0.541 215 R N 0.139 120.639 120.500 -0.001 0.000 2.680 215 R HA 0.451 4.791 4.340 0.000 0.000 0.269 215 R C -1.064 175.240 176.300 0.006 0.000 1.026 215 R CA -0.584 55.522 56.100 0.010 0.000 0.889 215 R CB 1.107 31.408 30.300 0.001 0.000 1.241 215 R HN 0.113 nan 8.270 nan 0.000 0.463 216 L N 2.119 123.353 121.223 0.020 0.000 2.282 216 L HA 0.542 4.882 4.340 0.000 0.000 0.288 216 L C 0.289 177.134 176.870 -0.042 0.000 1.033 216 L CA -0.384 54.456 54.840 -0.000 0.000 0.807 216 L CB 1.416 43.508 42.059 0.054 0.000 1.209 216 L HN 0.380 nan 8.230 nan 0.000 0.423 217 K N 1.623 121.984 120.400 -0.065 0.000 2.444 217 K HA 0.497 4.817 4.320 0.000 0.000 0.252 217 K C -0.961 175.598 176.600 -0.067 0.000 0.993 217 K CA -0.554 55.699 56.287 -0.057 0.000 0.847 217 K CB 2.312 34.792 32.500 -0.035 0.000 1.340 217 K HN 0.425 nan 8.250 nan 0.000 0.446 218 S N 0.803 116.500 115.700 -0.004 0.000 2.480 218 S HA 0.714 5.184 4.470 0.000 0.000 0.286 218 S C -0.990 173.685 174.600 0.125 0.000 1.180 218 S CA -0.345 57.915 58.200 0.099 0.000 1.075 218 S CB 0.879 64.212 63.200 0.222 0.000 0.996 218 S HN 0.658 nan 8.310 nan 0.000 0.487 219 A N 3.359 126.296 122.820 0.196 0.000 2.483 219 A HA 0.734 5.054 4.320 0.000 0.000 0.286 219 A C -0.853 176.887 177.584 0.261 0.000 1.207 219 A CA -0.826 51.321 52.037 0.183 0.000 0.764 219 A CB 0.968 20.027 19.000 0.097 0.000 1.341 219 A HN 0.733 nan 8.150 nan 0.000 0.428 220 Q N -0.109 119.836 119.800 0.242 0.000 2.295 220 Q HA 0.291 4.631 4.340 0.000 0.000 0.259 220 Q C 0.257 176.456 176.000 0.330 0.000 0.976 220 Q CA 0.008 55.944 55.803 0.222 0.000 0.923 220 Q CB 0.522 29.352 28.738 0.153 0.000 1.185 220 Q HN 0.602 nan 8.270 nan 0.000 0.410 221 c N 3.124 121.823 118.600 0.165 0.000 2.413 221 c HA -0.006 4.564 4.570 0.000 0.000 0.292 221 c C 1.737 175.869 174.090 0.071 0.000 1.435 221 c CA 1.104 57.443 56.329 0.016 0.000 1.791 221 c CB -1.208 41.216 42.510 -0.143 0.000 1.784 221 c HN 0.976 nan 8.230 nan 0.000 0.548 222 G N -0.825 108.059 108.800 0.141 0.000 2.921 222 G HA2 0.094 4.054 3.960 0.000 0.000 0.213 222 G HA3 0.094 4.054 3.960 0.000 0.000 0.213 222 G C 0.637 175.658 174.900 0.201 0.000 1.143 222 G CA 0.139 45.316 45.100 0.128 0.000 0.764 222 G HN 0.456 nan 8.290 nan 0.000 0.542 223 S N 0.582 116.458 115.700 0.294 0.000 2.563 223 S HA 0.299 4.769 4.470 0.000 0.000 0.284 223 S C 0.463 175.280 174.600 0.363 0.000 1.331 223 S CA -0.018 58.346 58.200 0.274 0.000 1.047 223 S CB 0.920 64.255 63.200 0.224 0.000 0.859 223 S HN 0.184 nan 8.310 nan 0.000 0.514 224 S N 2.516 118.341 115.700 0.209 0.000 2.452 224 S HA 0.556 5.026 4.470 0.000 0.000 0.284 224 S C -0.148 174.511 174.600 0.097 0.000 1.171 224 S CA -0.499 57.825 58.200 0.206 0.000 1.064 224 S CB -0.109 63.165 63.200 0.123 0.000 0.967 224 S HN 0.477 nan 8.310 nan 0.000 0.484 225 I N 2.399 123.028 120.570 0.099 0.000 3.264 225 I HA 0.469 4.639 4.170 0.000 0.000 0.315 225 I C -0.700 175.371 176.117 -0.076 0.000 1.154 225 I CA -1.240 59.929 61.300 -0.218 0.000 0.962 225 I CB 1.260 38.743 38.000 -0.863 0.000 1.265 225 I HN 0.304 nan 8.210 nan 0.000 0.463 226 I N 2.311 122.785 120.570 -0.160 0.000 2.638 226 I HA 0.132 4.302 4.170 0.000 0.000 0.286 226 I C -0.566 175.497 176.117 -0.091 0.000 1.088 226 I CA -0.070 61.178 61.300 -0.086 0.000 1.397 226 I CB 0.126 38.019 38.000 -0.178 0.000 1.414 226 I HN 0.446 nan 8.210 nan 0.000 0.566 227 Y N 2.903 123.095 120.300 -0.180 0.000 2.499 227 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 227 Y C -1.148 174.641 175.900 -0.185 0.000 0.987 227 Y CA -1.203 56.806 58.100 -0.152 0.000 1.044 227 Y CB 0.958 39.456 38.460 0.063 0.000 1.245 227 Y HN 0.559 nan 8.280 nan 0.000 0.461 228 H N 1.257 120.367 119.070 0.067 0.000 2.637 228 H HA 0.690 5.246 4.556 -0.000 0.000 0.363 228 H C -0.908 174.490 175.328 0.117 0.000 1.131 228 H CA -1.007 55.042 56.048 0.001 0.000 1.183 228 H CB 1.642 31.405 29.762 0.002 0.000 1.637 228 H HN 0.899 nan 8.280 nan 0.000 0.531 229 c N 1.692 120.414 118.600 0.204 0.000 2.325 229 c HA 0.588 5.158 4.570 0.000 0.000 0.370 229 c C -0.059 174.136 174.090 0.175 0.000 1.217 229 c CA -0.466 55.952 56.329 0.148 0.000 2.254 229 c CB 0.692 43.227 42.510 0.042 0.000 2.282 229 c HN 0.796 nan 8.230 nan 0.000 0.564 230 K N 0.584 121.119 120.400 0.226 0.000 2.569 230 K HA 0.475 4.795 4.320 0.000 0.000 0.259 230 K C -1.658 175.064 176.600 0.204 0.000 0.932 230 K CA -0.423 55.944 56.287 0.132 0.000 0.833 230 K CB 0.980 33.470 32.500 -0.015 0.000 1.340 230 K HN 0.894 nan 8.250 nan 0.000 0.429 231 H N 0.961 120.037 119.070 0.009 0.000 2.713 231 H HA 0.486 5.042 4.556 0.000 0.000 0.340 231 H C -0.584 174.734 175.328 -0.016 0.000 1.271 231 H CA -0.471 55.593 56.048 0.027 0.000 1.306 231 H CB 1.220 31.006 29.762 0.039 0.000 1.839 231 H HN 0.370 nan 8.280 nan 0.000 0.627 232 K N 0.000 120.471 120.400 0.119 0.000 2.780 232 K HA 0.000 4.320 4.320 0.000 0.000 0.191 232 K CA 0.000 56.323 56.287 0.059 0.000 0.838 232 K CB 0.000 32.519 32.500 0.031 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543