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_B 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 0.769 121.322 120.500 0.089 0.000 2.643 114 R HA 0.734 5.073 4.340 -0.001 0.000 0.272 114 R C -0.464 175.915 176.300 0.132 0.000 0.995 114 R CA -0.130 56.009 56.100 0.064 0.000 1.032 114 R CB 1.296 31.595 30.300 -0.002 0.000 1.126 114 R HN 0.927 nan 8.270 nan 0.000 0.505 115 H N -3.353 115.728 119.070 0.018 0.000 3.046 115 H HA 0.232 4.788 4.556 -0.001 0.000 0.361 115 H C -0.739 174.599 175.328 0.016 0.000 1.235 115 H CA -0.969 55.096 56.048 0.028 0.000 1.146 115 H CB 0.583 30.368 29.762 0.038 0.000 1.859 115 H HN 0.635 nan 8.280 nan 0.000 0.548 116 C N 3.325 122.695 119.300 0.117 0.000 2.519 116 C HA 0.257 4.716 4.460 -0.001 0.000 0.402 116 C C 2.067 177.099 174.990 0.071 0.000 1.475 116 C CA 1.083 60.150 59.018 0.081 0.000 1.504 116 C CB -1.477 26.354 27.740 0.150 0.000 2.454 116 C HN 1.019 nan 8.230 nan 0.000 0.615 117 G N 3.378 112.113 108.800 -0.109 0.000 2.432 117 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 117 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 117 G C 1.146 175.979 174.900 -0.112 0.000 1.135 117 G CA 1.186 46.185 45.100 -0.168 0.000 0.767 117 G HN 0.978 nan 8.290 nan 0.000 0.550 118 H N -0.931 118.153 119.070 0.022 0.000 2.422 118 H HA 0.058 4.614 4.556 -0.001 0.000 0.298 118 H C 1.040 176.357 175.328 -0.017 0.000 1.098 118 H CA 0.655 56.711 56.048 0.013 0.000 1.315 118 H CB -0.064 29.710 29.762 0.021 0.000 1.382 118 H HN 0.317 nan 8.280 nan 0.000 0.523 119 c N 0.193 118.841 118.600 0.081 0.000 2.486 119 c HA 0.387 4.956 4.570 -0.001 0.000 0.348 119 c C -1.818 172.186 174.090 -0.143 0.000 1.203 119 c CA -1.832 54.438 56.329 -0.099 0.000 1.911 119 c CB 2.036 44.542 42.510 -0.007 0.000 2.340 119 c HN 0.196 nan 8.230 nan 0.000 0.511 120 P HA 0.144 nan 4.420 nan 0.000 0.275 120 P C 0.469 177.586 177.300 -0.306 0.000 1.270 120 P CA -0.086 62.755 63.100 -0.431 0.000 0.791 120 P CB 0.390 31.599 31.700 -0.819 0.000 1.089 121 E N 0.098 120.069 120.200 -0.381 0.000 2.268 121 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 121 E C 0.758 177.292 176.600 -0.110 0.000 0.995 121 E CA 0.856 56.922 56.400 -0.556 0.000 0.836 121 E CB 0.152 29.639 29.700 -0.355 0.000 0.763 121 E HN 0.461 nan 8.360 nan 0.000 0.491 122 E N -1.152 119.159 120.200 0.186 0.000 2.812 122 E HA 0.049 4.399 4.350 -0.001 0.000 0.211 122 E C -0.667 176.133 176.600 0.333 0.000 0.986 122 E CA -0.385 56.157 56.400 0.236 0.000 1.119 122 E CB -0.218 29.611 29.700 0.214 0.000 1.046 122 E HN 0.050 nan 8.360 nan 0.000 0.474 123 W N 1.748 123.080 121.300 0.054 0.000 2.594 123 W HA 0.590 5.250 4.660 -0.001 0.000 0.365 123 W C 0.590 177.151 176.519 0.069 0.000 1.196 123 W CA -1.025 56.375 57.345 0.092 0.000 1.258 123 W CB 0.540 30.048 29.460 0.080 0.000 1.405 123 W HN -0.010 nan 8.180 nan 0.000 0.640 124 I N -0.494 120.288 120.570 0.354 0.000 2.646 124 I HA 0.732 4.901 4.170 -0.001 0.000 0.299 124 I C 0.018 176.345 176.117 0.350 0.000 1.036 124 I CA -0.961 60.504 61.300 0.274 0.000 1.074 124 I CB 1.916 40.024 38.000 0.181 0.000 1.258 124 I HN 0.363 nan 8.210 nan 0.000 0.430 125 T N 1.065 115.785 114.554 0.278 0.000 2.928 125 T HA 0.463 4.812 4.350 -0.001 0.000 0.284 125 T C -0.280 174.611 174.700 0.319 0.000 1.008 125 T CA 0.065 62.333 62.100 0.279 0.000 1.057 125 T CB 2.107 71.079 68.868 0.173 0.000 1.018 125 T HN 0.872 nan 8.240 nan 0.000 0.493 126 Y N 1.473 121.871 120.300 0.164 0.000 3.326 126 Y HA 0.496 5.045 4.550 -0.001 0.000 0.172 126 Y C 0.650 176.527 175.900 -0.038 0.000 0.896 126 Y CA -0.087 57.999 58.100 -0.025 0.000 1.808 126 Y CB 0.368 38.719 38.460 -0.182 0.000 1.427 126 Y HN 0.662 nan 8.280 nan 0.000 0.334 127 S N 2.070 117.638 115.700 -0.221 0.000 2.395 127 S HA 0.359 4.829 4.470 -0.001 0.000 0.207 127 S C -1.029 173.549 174.600 -0.037 0.000 1.454 127 S CA -0.398 57.625 58.200 -0.296 0.000 1.211 127 S CB -0.906 62.034 63.200 -0.433 0.000 1.093 127 S HN 0.521 nan 8.310 nan 0.000 0.472 128 N N 1.786 120.465 118.700 -0.035 0.000 2.710 128 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 128 N C -0.837 174.702 175.510 0.048 0.000 1.059 128 N CA 1.582 54.625 53.050 -0.011 0.000 0.720 128 N CB -1.751 36.718 38.487 -0.030 0.000 0.983 128 N HN 0.752 nan 8.380 nan 0.000 0.544 129 S N -2.432 113.331 115.700 0.105 0.000 2.535 129 S HA 0.553 5.022 4.470 -0.001 0.000 0.272 129 S C -0.177 174.498 174.600 0.125 0.000 1.149 129 S CA -0.968 57.288 58.200 0.093 0.000 0.888 129 S CB 1.655 64.882 63.200 0.045 0.000 1.110 129 S HN 0.222 nan 8.310 nan 0.000 0.463 130 c N 2.340 120.973 118.600 0.055 0.000 2.398 130 c HA 0.770 5.340 4.570 -0.001 0.000 0.364 130 c C -0.644 173.528 174.090 0.136 0.000 1.219 130 c CA -0.391 56.025 56.329 0.145 0.000 2.312 130 c CB -0.795 41.645 42.510 -0.117 0.000 2.428 130 c HN 0.837 nan 8.230 nan 0.000 0.564 131 Y N -0.428 120.093 120.300 0.369 0.000 2.512 131 Y HA 0.478 5.027 4.550 -0.001 0.000 0.348 131 Y C -0.492 175.370 175.900 -0.062 0.000 0.990 131 Y CA -0.701 57.514 58.100 0.191 0.000 1.033 131 Y CB 1.182 39.697 38.460 0.092 0.000 1.259 131 Y HN 0.665 nan 8.280 nan 0.000 0.461 132 Y N 3.324 123.352 120.300 -0.455 0.000 2.345 132 Y HA 0.577 5.127 4.550 -0.000 0.000 0.331 132 Y C -1.246 174.371 175.900 -0.472 0.000 0.959 132 Y CA -1.325 56.270 58.100 -0.841 0.000 1.204 132 Y CB 0.574 38.146 38.460 -1.479 0.000 1.135 132 Y HN 0.527 nan 8.280 nan 0.000 0.477 133 I N 6.327 126.458 120.570 -0.730 0.000 2.294 133 I HA 0.226 4.395 4.170 -0.001 0.000 0.295 133 I C 1.319 177.038 176.117 -0.663 0.000 1.098 133 I CA 0.510 61.373 61.300 -0.728 0.000 1.277 133 I CB 0.963 38.575 38.000 -0.645 0.000 1.434 133 I HN 0.921 nan 8.210 nan 0.000 0.498 134 G N 3.883 112.471 108.800 -0.353 0.000 2.404 134 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.215 134 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.215 134 G C 1.135 175.824 174.900 -0.353 0.000 1.174 134 G CA 0.343 45.168 45.100 -0.458 0.000 0.780 134 G HN 0.656 nan 8.290 nan 0.000 0.537 135 K N -0.741 119.510 120.400 -0.248 0.000 3.472 135 K HA -0.172 4.148 4.320 -0.001 0.000 0.315 135 K C -0.273 176.262 176.600 -0.108 0.000 1.320 135 K CA 1.355 57.545 56.287 -0.162 0.000 0.962 135 K CB -0.957 31.448 32.500 -0.158 0.000 1.251 135 K HN 0.555 nan 8.250 nan 0.000 0.443 136 E N 0.807 120.936 120.200 -0.118 0.000 2.176 136 E HA 0.285 4.635 4.350 -0.001 0.000 0.267 136 E C -0.616 176.040 176.600 0.093 0.000 0.893 136 E CA -0.847 55.559 56.400 0.010 0.000 0.761 136 E CB 1.506 31.264 29.700 0.097 0.000 1.133 136 E HN 0.089 nan 8.360 nan 0.000 0.409 137 R N 2.516 123.077 120.500 0.102 0.000 2.490 137 R HA 0.393 4.732 4.340 -0.001 0.000 0.280 137 R C 0.153 176.592 176.300 0.231 0.000 1.077 137 R CA -0.188 55.999 56.100 0.146 0.000 1.065 137 R CB 0.642 30.984 30.300 0.070 0.000 1.003 137 R HN 0.284 nan 8.270 nan 0.000 0.470 138 R N 0.358 121.045 120.500 0.312 0.000 2.734 138 R HA 0.257 4.596 4.340 -0.001 0.000 0.271 138 R C -0.499 176.014 176.300 0.355 0.000 1.021 138 R CA -0.764 55.489 56.100 0.254 0.000 0.893 138 R CB 1.977 32.357 30.300 0.133 0.000 1.244 138 R HN 0.535 nan 8.270 nan 0.000 0.464 139 T N 0.231 114.900 114.554 0.192 0.000 2.748 139 T HA 0.009 4.358 4.350 -0.001 0.000 0.304 139 T C 0.947 175.603 174.700 -0.073 0.000 1.041 139 T CA 0.092 62.300 62.100 0.180 0.000 1.033 139 T CB 0.363 69.271 68.868 0.067 0.000 0.995 139 T HN 0.545 nan 8.240 nan 0.000 0.536 140 W N 1.583 122.514 121.300 -0.616 0.000 2.354 140 W HA -0.092 4.567 4.660 -0.001 0.000 0.315 140 W C 2.218 178.348 176.519 -0.648 0.000 1.206 140 W CA 1.492 58.084 57.345 -1.255 0.000 1.290 140 W CB -0.141 28.468 29.460 -1.419 0.000 1.152 140 W HN 0.875 nan 8.180 nan 0.000 0.489 141 E N -0.117 119.938 120.200 -0.242 0.000 2.110 141 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 141 E C 1.905 178.262 176.600 -0.404 0.000 0.988 141 E CA 1.686 57.881 56.400 -0.342 0.000 0.804 141 E CB -0.320 29.330 29.700 -0.083 0.000 0.745 141 E HN 0.502 nan 8.360 nan 0.000 0.458 142 E N 0.348 120.366 120.200 -0.303 0.000 2.153 142 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 142 E C 2.171 178.493 176.600 -0.462 0.000 0.988 142 E CA 0.939 57.171 56.400 -0.280 0.000 0.811 142 E CB 0.075 29.683 29.700 -0.154 0.000 0.746 142 E HN 0.053 nan 8.360 nan 0.000 0.466 143 S N 1.082 116.417 115.700 -0.608 0.000 2.345 143 S HA -0.130 4.339 4.470 -0.001 0.000 0.220 143 S C 1.962 176.132 174.600 -0.715 0.000 1.031 143 S CA 0.573 58.237 58.200 -0.894 0.000 0.996 143 S CB -0.267 62.596 63.200 -0.563 0.000 0.882 143 S HN 0.142 nan 8.310 nan 0.000 0.445 144 L N 1.941 122.707 121.223 -0.761 0.000 1.978 144 L HA -0.146 4.193 4.340 -0.001 0.000 0.218 144 L C 2.076 178.706 176.870 -0.400 0.000 1.075 144 L CA 1.756 56.209 54.840 -0.644 0.000 0.767 144 L CB -0.520 40.983 42.059 -0.926 0.000 0.890 144 L HN 0.287 nan 8.230 nan 0.000 0.434 145 L N -1.075 119.925 121.223 -0.370 0.000 2.141 145 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 145 L C 2.675 179.424 176.870 -0.200 0.000 1.094 145 L CA 0.975 55.672 54.840 -0.239 0.000 0.763 145 L CB -0.937 41.001 42.059 -0.201 0.000 0.908 145 L HN 0.408 nan 8.230 nan 0.000 0.437 146 A N -0.502 122.152 122.820 -0.278 0.000 1.883 146 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 146 A C 2.429 179.962 177.584 -0.084 0.000 1.186 146 A CA 2.005 53.917 52.037 -0.210 0.000 0.624 146 A CB -1.195 17.550 19.000 -0.425 0.000 0.822 146 A HN 0.521 nan 8.150 nan 0.000 0.444 147 c N -1.007 117.537 118.600 -0.093 0.000 2.432 147 c HA -0.077 4.492 4.570 -0.001 0.000 0.277 147 c C 3.054 177.163 174.090 0.031 0.000 1.249 147 c CA 1.542 57.896 56.329 0.042 0.000 1.725 147 c CB -1.546 41.004 42.510 0.067 0.000 2.028 147 c HN 0.665 nan 8.230 nan 0.000 0.477 148 T N 0.385 114.915 114.554 -0.040 0.000 2.759 148 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 148 T C 1.976 176.664 174.700 -0.020 0.000 1.042 148 T CA 1.819 63.898 62.100 -0.034 0.000 1.140 148 T CB -0.479 68.347 68.868 -0.071 0.000 0.864 148 T HN 0.659 nan 8.240 nan 0.000 0.455 149 S N 1.362 117.045 115.700 -0.028 0.000 2.370 149 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 149 S C 1.677 176.286 174.600 0.015 0.000 1.033 149 S CA 1.135 59.326 58.200 -0.015 0.000 1.011 149 S CB -0.298 62.887 63.200 -0.024 0.000 0.852 149 S HN 0.483 nan 8.310 nan 0.000 0.457 150 K N 1.358 121.788 120.400 0.049 0.000 2.591 150 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 150 K C -0.062 176.615 176.600 0.128 0.000 1.026 150 K CA 0.249 56.602 56.287 0.110 0.000 1.127 150 K CB -0.209 32.397 32.500 0.177 0.000 0.871 150 K HN 0.398 nan 8.250 nan 0.000 0.507 151 N N 0.669 119.401 118.700 0.054 0.000 2.758 151 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 151 N C -0.512 174.983 175.510 -0.026 0.000 1.076 151 N CA 1.380 54.428 53.050 -0.003 0.000 0.696 151 N CB -1.614 36.854 38.487 -0.032 0.000 0.979 151 N HN 0.503 nan 8.380 nan 0.000 0.550 152 S N -2.607 113.130 115.700 0.062 0.000 3.003 152 S HA 0.758 5.228 4.470 -0.001 0.000 0.313 152 S C -0.860 173.787 174.600 0.079 0.000 1.230 152 S CA -0.383 57.848 58.200 0.053 0.000 0.977 152 S CB 2.143 65.563 63.200 0.368 0.000 1.340 152 S HN 0.048 nan 8.310 nan 0.000 0.608 153 S N 0.472 116.242 115.700 0.117 0.000 2.542 153 S HA 0.676 5.145 4.470 -0.001 0.000 0.293 153 S C -0.784 173.878 174.600 0.104 0.000 1.089 153 S CA -0.624 57.619 58.200 0.070 0.000 0.961 153 S CB 1.318 64.552 63.200 0.057 0.000 1.062 153 S HN 0.854 nan 8.310 nan 0.000 0.483 154 L N 2.314 123.560 121.223 0.039 0.000 2.536 154 L HA 0.138 4.478 4.340 -0.001 0.000 0.294 154 L C -0.115 176.837 176.870 0.136 0.000 1.257 154 L CA -0.154 54.721 54.840 0.058 0.000 0.850 154 L CB -0.061 41.938 42.059 -0.100 0.000 1.105 154 L HN 0.642 nan 8.230 nan 0.000 0.517 155 L N 3.941 125.281 121.223 0.196 0.000 2.601 155 L HA 0.159 4.499 4.340 -0.001 0.000 0.277 155 L C 0.158 177.151 176.870 0.206 0.000 1.219 155 L CA 0.836 55.813 54.840 0.229 0.000 0.915 155 L CB -0.259 41.964 42.059 0.273 0.000 1.160 155 L HN 0.835 nan 8.230 nan 0.000 0.494 156 S N 5.954 121.777 115.700 0.205 0.000 2.638 156 S HA 0.753 5.222 4.470 -0.001 0.000 0.298 156 S C -0.388 174.362 174.600 0.249 0.000 1.111 156 S CA -1.032 57.298 58.200 0.216 0.000 1.027 156 S CB 1.840 65.159 63.200 0.199 0.000 1.064 156 S HN 0.490 nan 8.310 nan 0.000 0.525 157 I N 2.082 122.824 120.570 0.287 0.000 2.436 157 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 157 I C -0.197 176.095 176.117 0.291 0.000 1.010 157 I CA -0.440 61.021 61.300 0.268 0.000 1.098 157 I CB 1.873 40.012 38.000 0.231 0.000 1.266 157 I HN 0.803 nan 8.210 nan 0.000 0.434 158 D N 3.672 124.213 120.400 0.235 0.000 2.566 158 D HA 0.085 4.725 4.640 -0.001 0.000 0.253 158 D C 0.596 177.035 176.300 0.232 0.000 0.992 158 D CA 0.758 54.901 54.000 0.239 0.000 0.940 158 D CB 0.764 41.684 40.800 0.200 0.000 1.095 158 D HN 0.509 nan 8.370 nan 0.000 0.480 159 N N 0.285 119.084 118.700 0.164 0.000 2.592 159 N HA 0.048 4.788 4.740 -0.001 0.000 0.292 159 N C 0.501 176.033 175.510 0.037 0.000 1.260 159 N CA -0.432 52.704 53.050 0.144 0.000 0.910 159 N CB 2.309 40.876 38.487 0.132 0.000 1.257 159 N HN -0.226 nan 8.380 nan 0.000 0.569 160 E N 0.535 120.768 120.200 0.056 0.000 2.230 160 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 160 E C 1.146 177.777 176.600 0.050 0.000 0.987 160 E CA 0.718 57.127 56.400 0.015 0.000 0.841 160 E CB 0.209 29.938 29.700 0.049 0.000 0.783 160 E HN 0.654 nan 8.360 nan 0.000 0.481 161 E N 1.129 121.381 120.200 0.086 0.000 2.076 161 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 161 E C 1.962 178.664 176.600 0.171 0.000 0.979 161 E CA 0.737 57.205 56.400 0.113 0.000 0.807 161 E CB -0.028 29.738 29.700 0.109 0.000 0.761 161 E HN 0.159 nan 8.360 nan 0.000 0.454 162 E N 0.452 120.774 120.200 0.202 0.000 2.070 162 E HA -0.279 4.071 4.350 -0.001 0.000 0.197 162 E C 2.166 178.887 176.600 0.200 0.000 1.004 162 E CA 1.619 58.188 56.400 0.282 0.000 0.805 162 E CB -0.149 29.726 29.700 0.291 0.000 0.744 162 E HN 0.360 nan 8.360 nan 0.000 0.451 163 M N 0.303 119.968 119.600 0.110 0.000 2.082 163 M HA -0.244 4.235 4.480 -0.001 0.000 0.258 163 M C 2.332 178.640 176.300 0.013 0.000 1.069 163 M CA 1.973 57.299 55.300 0.043 0.000 1.102 163 M CB -0.090 32.511 32.600 0.002 0.000 1.336 163 M HN -0.082 nan 8.290 nan 0.000 0.404 164 K N 0.206 120.630 120.400 0.041 0.000 2.057 164 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 164 K C 1.617 178.222 176.600 0.008 0.000 1.049 164 K CA 1.758 58.059 56.287 0.023 0.000 0.931 164 K CB -0.863 31.667 32.500 0.050 0.000 0.714 164 K HN 0.371 nan 8.250 nan 0.000 0.440 165 F N 0.458 120.352 119.950 -0.093 0.000 2.102 165 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 165 F C 1.595 177.240 175.800 -0.259 0.000 1.105 165 F CA 1.193 59.069 58.000 -0.206 0.000 1.239 165 F CB -0.646 38.136 39.000 -0.365 0.000 0.991 165 F HN 0.052 nan 8.300 nan 0.000 0.474 166 L N 0.807 121.671 121.223 -0.599 0.000 2.265 166 L HA -0.143 4.197 4.340 -0.001 0.000 0.215 166 L C 2.714 179.338 176.870 -0.409 0.000 1.117 166 L CA 1.918 56.375 54.840 -0.638 0.000 0.782 166 L CB -1.417 40.512 42.059 -0.217 0.000 0.914 166 L HN 0.494 nan 8.230 nan 0.000 0.441 167 S N -2.074 113.462 115.700 -0.274 0.000 2.522 167 S HA 0.006 4.475 4.470 -0.001 0.000 0.227 167 S C 1.883 176.363 174.600 -0.200 0.000 0.986 167 S CA 0.380 58.470 58.200 -0.182 0.000 0.929 167 S CB -0.382 62.753 63.200 -0.108 0.000 0.769 167 S HN 0.449 nan 8.310 nan 0.000 0.529 168 I N 0.646 121.048 120.570 -0.280 0.000 2.584 168 I HA 0.022 4.192 4.170 -0.001 0.000 0.255 168 I C 1.764 177.713 176.117 -0.280 0.000 1.145 168 I CA 0.631 61.788 61.300 -0.238 0.000 1.462 168 I CB -0.121 37.755 38.000 -0.206 0.000 1.102 168 I HN 0.287 nan 8.210 nan 0.000 0.433 169 I N -0.497 119.816 120.570 -0.429 0.000 2.852 169 I HA 0.049 4.218 4.170 -0.001 0.000 0.264 169 I C 0.376 176.321 176.117 -0.286 0.000 1.179 169 I CA 0.905 61.957 61.300 -0.413 0.000 1.480 169 I CB -0.367 37.236 38.000 -0.663 0.000 1.111 169 I HN 0.007 nan 8.210 nan 0.000 0.441 170 S N 0.624 116.191 115.700 -0.222 0.000 2.563 170 S HA 0.291 4.760 4.470 -0.001 0.000 0.279 170 S C -1.839 172.713 174.600 -0.079 0.000 1.155 170 S CA -0.544 57.598 58.200 -0.096 0.000 0.928 170 S CB 2.588 65.830 63.200 0.070 0.000 1.107 170 S HN -0.085 nan 8.310 nan 0.000 0.462 171 P HA -0.001 nan 4.420 nan 0.000 0.216 171 P C 0.360 177.597 177.300 -0.105 0.000 1.153 171 P CA 0.777 63.821 63.100 -0.093 0.000 0.844 171 P CB 0.102 31.749 31.700 -0.089 0.000 0.787 172 S N -1.343 114.279 115.700 -0.131 0.000 2.521 172 S HA 0.645 5.114 4.470 -0.001 0.000 0.295 172 S C -0.680 173.756 174.600 -0.274 0.000 1.098 172 S CA -0.553 57.536 58.200 -0.186 0.000 0.999 172 S CB 1.956 65.035 63.200 -0.202 0.000 1.034 172 S HN 0.121 nan 8.310 nan 0.000 0.483 173 S N 2.318 117.849 115.700 -0.282 0.000 2.542 173 S HA 0.503 4.973 4.470 -0.001 0.000 0.276 173 S C -1.620 172.900 174.600 -0.132 0.000 1.148 173 S CA -0.851 57.152 58.200 -0.329 0.000 0.886 173 S CB 0.450 63.337 63.200 -0.522 0.000 1.109 173 S HN 0.799 nan 8.310 nan 0.000 0.458 174 W N 4.189 125.485 121.300 -0.006 0.000 2.193 174 W HA 0.416 5.075 4.660 -0.001 0.000 0.338 174 W C 0.611 177.187 176.519 0.095 0.000 1.310 174 W CA -0.539 56.871 57.345 0.108 0.000 1.243 174 W CB 0.419 29.969 29.460 0.150 0.000 1.165 174 W HN 0.633 nan 8.180 nan 0.000 0.566 175 I N 0.083 120.925 120.570 0.454 0.000 2.846 175 I HA 0.700 4.870 4.170 -0.001 0.000 0.307 175 I C 0.707 177.050 176.117 0.376 0.000 1.053 175 I CA -1.439 60.034 61.300 0.289 0.000 1.050 175 I CB 1.752 39.834 38.000 0.138 0.000 1.239 175 I HN 0.493 nan 8.210 nan 0.000 0.439 176 G N 3.611 112.576 108.800 0.275 0.000 3.003 176 G HA2 0.454 4.413 3.960 -0.001 0.000 0.266 176 G HA3 0.454 4.413 3.960 -0.001 0.000 0.266 176 G C -0.349 174.775 174.900 0.374 0.000 0.755 176 G CA -0.038 45.277 45.100 0.358 0.000 2.061 176 G HN 0.374 nan 8.290 nan 0.000 0.599 177 V N 1.812 121.960 119.914 0.390 0.000 2.808 177 V HA 0.784 4.903 4.120 -0.001 0.000 0.308 177 V C -0.597 175.706 176.094 0.348 0.000 1.099 177 V CA -0.808 61.607 62.300 0.192 0.000 0.920 177 V CB 1.563 33.154 31.823 -0.386 0.000 1.014 177 V HN 0.585 nan 8.190 nan 0.000 0.425 178 F N 2.323 122.372 119.950 0.166 0.000 2.741 178 F HA 0.866 5.392 4.527 -0.001 0.000 0.313 178 F C -1.111 174.600 175.800 -0.149 0.000 1.153 178 F CA -1.284 56.701 58.000 -0.027 0.000 0.931 178 F CB 1.696 40.347 39.000 -0.581 0.000 1.335 178 F HN 0.341 nan 8.300 nan 0.000 0.460 179 R N 1.143 121.421 120.500 -0.370 0.000 2.750 179 R HA 0.402 4.741 4.340 -0.001 0.000 0.281 179 R C -0.094 176.118 176.300 -0.147 0.000 0.972 179 R CA -1.019 54.778 56.100 -0.505 0.000 0.912 179 R CB 1.836 31.660 30.300 -0.794 0.000 1.187 179 R HN 0.688 nan 8.270 nan 0.000 0.464 180 N N 0.242 118.866 118.700 -0.127 0.000 2.216 180 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 180 N C 0.581 176.081 175.510 -0.016 0.000 1.017 180 N CA 1.173 54.194 53.050 -0.048 0.000 0.861 180 N CB 0.177 38.566 38.487 -0.163 0.000 0.986 180 N HN 0.610 nan 8.380 nan 0.000 0.428 181 S N -2.364 113.356 115.700 0.032 0.000 2.643 181 S HA 0.343 4.813 4.470 -0.001 0.000 0.270 181 S C 0.741 175.296 174.600 -0.074 0.000 1.166 181 S CA -0.497 57.709 58.200 0.010 0.000 0.815 181 S CB 0.954 64.198 63.200 0.074 0.000 1.139 181 S HN -0.050 nan 8.310 nan 0.000 0.472 182 S N 0.474 116.132 115.700 -0.069 0.000 2.400 182 S HA -0.148 4.321 4.470 -0.001 0.000 0.234 182 S C 0.470 175.047 174.600 -0.038 0.000 1.049 182 S CA 2.252 60.412 58.200 -0.066 0.000 1.039 182 S CB -0.609 62.572 63.200 -0.032 0.000 0.856 182 S HN 0.851 nan 8.310 nan 0.000 0.465 183 H N 0.952 119.877 119.070 -0.242 0.000 2.651 183 H HA 0.366 4.921 4.556 -0.001 0.000 0.252 183 H C -0.749 174.278 175.328 -0.502 0.000 1.365 183 H CA -0.676 55.197 56.048 -0.291 0.000 1.539 183 H CB -0.167 29.474 29.762 -0.201 0.000 1.621 183 H HN 0.258 nan 8.280 nan 0.000 0.526 184 H N 2.625 121.480 119.070 -0.358 0.000 2.710 184 H HA 0.350 4.906 4.556 -0.001 0.000 0.361 184 H C -2.365 172.693 175.328 -0.450 0.000 1.175 184 H CA -2.031 53.742 56.048 -0.459 0.000 1.206 184 H CB 1.818 31.396 29.762 -0.307 0.000 1.750 184 H HN 0.428 nan 8.280 nan 0.000 0.553 185 P HA -0.060 nan 4.420 nan 0.000 0.272 185 P C -0.474 176.737 177.300 -0.149 0.000 1.230 185 P CA -0.259 62.779 63.100 -0.104 0.000 0.788 185 P CB 0.760 32.450 31.700 -0.016 0.000 0.949 186 W N 0.621 121.937 121.300 0.027 0.000 2.251 186 W HA 0.282 4.941 4.660 -0.001 0.000 0.327 186 W C -0.079 176.407 176.519 -0.055 0.000 1.361 186 W CA 0.132 57.464 57.345 -0.021 0.000 1.234 186 W CB 0.270 29.794 29.460 0.106 0.000 1.212 186 W HN 0.009 nan 8.180 nan 0.000 0.557 187 V N 3.231 123.126 119.914 -0.030 0.000 2.680 187 V HA 0.444 4.563 4.120 -0.001 0.000 0.309 187 V C 0.468 176.557 176.094 -0.007 0.000 1.052 187 V CA -1.031 61.190 62.300 -0.132 0.000 0.908 187 V CB 1.686 33.216 31.823 -0.488 0.000 1.001 187 V HN 0.597 nan 8.190 nan 0.000 0.431 188 T N 1.256 115.897 114.554 0.145 0.000 2.810 188 T HA 0.320 4.669 4.350 -0.001 0.000 0.277 188 T C 0.864 175.749 174.700 0.308 0.000 0.973 188 T CA -0.611 61.632 62.100 0.238 0.000 0.949 188 T CB 0.746 69.768 68.868 0.255 0.000 1.075 188 T HN 0.355 nan 8.240 nan 0.000 0.537 189 M N 0.841 120.632 119.600 0.318 0.000 2.595 189 M HA 0.143 4.623 4.480 -0.001 0.000 0.248 189 M C 1.080 177.492 176.300 0.187 0.000 1.119 189 M CA 0.410 55.881 55.300 0.285 0.000 1.079 189 M CB -1.300 31.431 32.600 0.220 0.000 1.472 189 M HN 0.565 nan 8.290 nan 0.000 0.501 190 N N 0.752 119.553 118.700 0.169 0.000 2.461 190 N HA 0.102 4.841 4.740 -0.001 0.000 0.188 190 N C 1.045 176.624 175.510 0.115 0.000 1.134 190 N CA 0.727 53.853 53.050 0.126 0.000 0.878 190 N CB 0.160 38.719 38.487 0.121 0.000 0.972 190 N HN 0.513 nan 8.380 nan 0.000 0.456 191 G N 0.402 109.281 108.800 0.132 0.000 2.171 191 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.238 191 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.238 191 G C -0.304 174.643 174.900 0.078 0.000 1.039 191 G CA -0.016 45.143 45.100 0.098 0.000 0.759 191 G HN 0.250 nan 8.290 nan 0.000 0.501 192 L N -0.584 120.698 121.223 0.099 0.000 2.301 192 L HA 0.862 5.202 4.340 -0.001 0.000 0.264 192 L C 0.839 177.777 176.870 0.112 0.000 1.016 192 L CA -0.953 53.944 54.840 0.095 0.000 0.821 192 L CB 1.960 44.085 42.059 0.111 0.000 1.346 192 L HN 0.293 nan 8.230 nan 0.000 0.429 193 A N 1.013 123.892 122.820 0.097 0.000 2.409 193 A HA 0.270 4.590 4.320 -0.001 0.000 0.267 193 A C -0.764 176.932 177.584 0.186 0.000 1.127 193 A CA -0.058 52.054 52.037 0.124 0.000 0.795 193 A CB -0.174 18.870 19.000 0.074 0.000 1.061 193 A HN 0.535 nan 8.150 nan 0.000 0.502 194 F N 2.601 122.612 119.950 0.101 0.000 2.466 194 F HA 0.281 4.807 4.527 -0.001 0.000 0.363 194 F C 1.056 176.890 175.800 0.058 0.000 1.109 194 F CA -0.020 58.048 58.000 0.113 0.000 1.161 194 F CB 0.721 39.824 39.000 0.172 0.000 1.117 194 F HN 0.705 nan 8.300 nan 0.000 0.539 195 K N 3.351 123.456 120.400 -0.490 0.000 2.444 195 K HA 0.043 4.363 4.320 -0.001 0.000 0.193 195 K C -0.516 175.688 176.600 -0.659 0.000 1.024 195 K CA 0.121 56.127 56.287 -0.469 0.000 1.077 195 K CB -0.031 32.235 32.500 -0.391 0.000 0.833 195 K HN 0.638 nan 8.250 nan 0.000 0.517 196 H N 0.568 119.159 119.070 -0.799 0.000 2.473 196 H HA 0.162 4.717 4.556 -0.001 0.000 0.327 196 H C -0.512 174.683 175.328 -0.220 0.000 1.105 196 H CA -0.617 55.131 56.048 -0.501 0.000 1.280 196 H CB 0.959 30.401 29.762 -0.534 0.000 1.450 196 H HN 0.002 nan 8.280 nan 0.000 0.492 197 E N 2.424 122.645 120.200 0.036 0.000 2.392 197 E HA 0.112 4.461 4.350 -0.001 0.000 0.264 197 E C -0.275 176.365 176.600 0.067 0.000 1.024 197 E CA -0.147 56.288 56.400 0.059 0.000 0.903 197 E CB 1.149 30.875 29.700 0.044 0.000 0.963 197 E HN 0.329 nan 8.360 nan 0.000 0.432 198 I N 2.396 122.967 120.570 0.002 0.000 2.498 198 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 198 I C -0.506 175.580 176.117 -0.052 0.000 1.032 198 I CA -0.720 60.517 61.300 -0.106 0.000 1.073 198 I CB 1.428 39.172 38.000 -0.426 0.000 1.251 198 I HN 0.445 nan 8.210 nan 0.000 0.426 205 E N 0.723 120.952 120.200 0.048 0.000 3.167 205 E HA 0.497 4.846 4.350 -0.001 0.000 0.210 205 E C -1.398 175.241 176.600 0.064 0.000 1.004 205 E CA -0.159 56.267 56.400 0.043 0.000 1.256 205 E CB 0.114 29.836 29.700 0.036 0.000 1.193 205 E HN 0.485 nan 8.360 nan 0.000 0.448 206 L N 1.552 122.830 121.223 0.093 0.000 2.262 206 L HA 0.430 4.770 4.340 -0.001 0.000 0.288 206 L C 0.502 177.476 176.870 0.173 0.000 1.035 206 L CA -0.499 54.434 54.840 0.155 0.000 0.820 206 L CB 0.939 43.113 42.059 0.192 0.000 1.204 206 L HN 0.093 nan 8.230 nan 0.000 0.424 207 N N 1.384 120.158 118.700 0.124 0.000 2.170 207 N HA 0.201 4.941 4.740 -0.001 0.000 0.222 207 N C -0.731 174.822 175.510 0.072 0.000 1.218 207 N CA 0.010 53.050 53.050 -0.018 0.000 0.889 207 N CB 0.946 39.372 38.487 -0.102 0.000 1.083 207 N HN 0.422 nan 8.380 nan 0.000 0.520 208 c N 0.709 119.458 118.600 0.249 0.000 2.712 208 c HA 0.828 5.398 4.570 -0.001 0.000 0.308 208 c C 0.305 174.587 174.090 0.319 0.000 1.201 208 c CA -1.134 55.235 56.329 0.067 0.000 1.554 208 c CB 1.327 43.513 42.510 -0.539 0.000 2.117 208 c HN 0.345 nan 8.230 nan 0.000 0.480 209 A N 1.871 124.795 122.820 0.173 0.000 2.303 209 A HA 0.890 5.209 4.320 -0.001 0.000 0.317 209 A C -0.547 177.229 177.584 0.320 0.000 1.149 209 A CA -0.296 51.742 52.037 0.002 0.000 0.822 209 A CB 0.547 19.325 19.000 -0.370 0.000 1.131 209 A HN 1.272 nan 8.150 nan 0.000 0.493 210 V N 0.408 120.396 119.914 0.122 0.000 2.760 210 V HA 0.590 4.709 4.120 -0.001 0.000 0.309 210 V C -0.717 175.355 176.094 -0.037 0.000 1.077 210 V CA -0.799 61.526 62.300 0.041 0.000 0.910 210 V CB 1.321 33.015 31.823 -0.216 0.000 1.008 210 V HN 0.872 nan 8.190 nan 0.000 0.424 211 L N 3.521 124.724 121.223 -0.034 0.000 2.260 211 L HA 0.548 4.887 4.340 -0.001 0.000 0.289 211 L C -0.106 176.714 176.870 -0.084 0.000 1.057 211 L CA 0.594 55.409 54.840 -0.041 0.000 0.811 211 L CB 0.728 42.784 42.059 -0.005 0.000 1.184 211 L HN 0.843 nan 8.230 nan 0.000 0.429 212 Q N 4.903 124.655 119.800 -0.080 0.000 2.347 212 Q HA 0.451 4.790 4.340 -0.001 0.000 0.265 212 Q C -0.657 175.301 176.000 -0.069 0.000 1.024 212 Q CA -0.832 54.917 55.803 -0.090 0.000 0.731 212 Q CB 2.091 30.770 28.738 -0.098 0.000 1.245 212 Q HN 0.674 nan 8.270 nan 0.000 0.472 213 V N 0.664 120.535 119.914 -0.071 0.000 5.791 213 V HA -0.352 3.768 4.120 -0.001 0.000 0.241 213 V C 0.331 176.396 176.094 -0.048 0.000 0.700 213 V CA 1.243 63.505 62.300 -0.063 0.000 0.848 213 V CB -1.984 29.804 31.823 -0.058 0.000 0.947 213 V HN 1.270 nan 8.190 nan 0.000 0.423 214 N N 0.413 119.085 118.700 -0.047 0.000 2.696 214 N HA -0.247 4.492 4.740 -0.001 0.000 0.249 214 N C 0.159 175.656 175.510 -0.022 0.000 1.090 214 N CA 1.140 54.171 53.050 -0.031 0.000 0.716 214 N CB -0.100 38.371 38.487 -0.026 0.000 1.020 214 N HN 0.819 nan 8.380 nan 0.000 0.548 215 R N 0.028 120.513 120.500 -0.025 0.000 2.668 215 R HA 0.431 4.771 4.340 -0.001 0.000 0.272 215 R C -0.911 175.377 176.300 -0.020 0.000 1.019 215 R CA -0.658 55.431 56.100 -0.018 0.000 0.894 215 R CB 1.134 31.423 30.300 -0.019 0.000 1.228 215 R HN 0.094 nan 8.270 nan 0.000 0.460 216 L N 2.237 123.454 121.223 -0.009 0.000 2.260 216 L HA 0.492 4.831 4.340 -0.001 0.000 0.289 216 L C 0.495 177.329 176.870 -0.061 0.000 1.057 216 L CA -0.191 54.636 54.840 -0.021 0.000 0.811 216 L CB 0.812 42.895 42.059 0.039 0.000 1.184 216 L HN 0.276 nan 8.230 nan 0.000 0.429 217 K N 1.928 122.283 120.400 -0.076 0.000 2.259 217 K HA 0.470 4.790 4.320 -0.001 0.000 0.249 217 K C -0.547 176.012 176.600 -0.069 0.000 0.942 217 K CA -0.530 55.720 56.287 -0.062 0.000 0.816 217 K CB 1.958 34.428 32.500 -0.050 0.000 1.155 217 K HN 0.445 nan 8.250 nan 0.000 0.428 218 S N 1.158 116.851 115.700 -0.013 0.000 2.545 218 S HA 0.655 5.125 4.470 -0.001 0.000 0.275 218 S C -1.178 173.502 174.600 0.134 0.000 1.299 218 S CA -0.411 57.845 58.200 0.094 0.000 1.048 218 S CB 0.797 64.130 63.200 0.222 0.000 0.938 218 S HN 0.649 nan 8.310 nan 0.000 0.496 219 A N 3.165 126.122 122.820 0.228 0.000 2.572 219 A HA 0.620 4.939 4.320 -0.001 0.000 0.295 219 A C -0.923 176.849 177.584 0.313 0.000 1.072 219 A CA -0.801 51.370 52.037 0.224 0.000 0.691 219 A CB 1.232 20.317 19.000 0.141 0.000 1.291 219 A HN 0.683 nan 8.150 nan 0.000 0.404 220 Q N 0.679 120.625 119.800 0.245 0.000 2.271 220 Q HA 0.185 4.524 4.340 -0.001 0.000 0.273 220 Q C 0.619 176.812 176.000 0.323 0.000 1.051 220 Q CA 0.421 56.354 55.803 0.217 0.000 0.901 220 Q CB 0.241 29.067 28.738 0.147 0.000 1.174 220 Q HN 0.651 nan 8.270 nan 0.000 0.385 221 c N 2.955 121.668 118.600 0.188 0.000 2.410 221 c HA -0.038 4.531 4.570 -0.001 0.000 0.281 221 c C 1.893 176.077 174.090 0.157 0.000 1.318 221 c CA 1.032 57.407 56.329 0.077 0.000 1.776 221 c CB -1.181 41.274 42.510 -0.091 0.000 1.942 221 c HN 0.981 nan 8.230 nan 0.000 0.508 222 G N -0.057 108.843 108.800 0.167 0.000 2.920 222 G HA2 0.070 4.029 3.960 -0.001 0.000 0.208 222 G HA3 0.070 4.029 3.960 -0.001 0.000 0.208 222 G C 0.553 175.580 174.900 0.213 0.000 1.159 222 G CA 0.130 45.324 45.100 0.156 0.000 0.784 222 G HN 0.510 nan 8.290 nan 0.000 0.535 223 S N 0.522 116.407 115.700 0.307 0.000 2.562 223 S HA 0.309 4.779 4.470 -0.001 0.000 0.281 223 S C 0.514 175.310 174.600 0.327 0.000 1.333 223 S CA -0.213 58.145 58.200 0.263 0.000 1.052 223 S CB 1.244 64.572 63.200 0.214 0.000 0.884 223 S HN 0.173 nan 8.310 nan 0.000 0.506 224 S N 2.780 118.595 115.700 0.193 0.000 2.474 224 S HA 0.463 4.932 4.470 -0.001 0.000 0.276 224 S C -0.083 174.573 174.600 0.093 0.000 1.227 224 S CA -0.394 57.920 58.200 0.190 0.000 1.050 224 S CB -0.275 62.998 63.200 0.122 0.000 0.939 224 S HN 0.479 nan 8.310 nan 0.000 0.490 225 I N 2.988 123.614 120.570 0.094 0.000 2.894 225 I HA 0.373 4.543 4.170 -0.001 0.000 0.302 225 I C -0.353 175.721 176.117 -0.071 0.000 1.188 225 I CA -1.075 60.105 61.300 -0.201 0.000 1.014 225 I CB 1.503 39.016 38.000 -0.813 0.000 1.242 225 I HN 0.329 nan 8.210 nan 0.000 0.430 226 I N 3.697 124.184 120.570 -0.138 0.000 2.872 226 I HA -0.080 4.089 4.170 -0.001 0.000 0.291 226 I C -0.482 175.596 176.117 -0.065 0.000 1.216 226 I CA 0.629 61.863 61.300 -0.109 0.000 1.424 226 I CB -0.386 37.490 38.000 -0.205 0.000 1.351 226 I HN 0.462 nan 8.210 nan 0.000 0.592 227 Y N 3.264 123.524 120.300 -0.066 0.000 2.477 227 Y HA 0.646 5.195 4.550 -0.001 0.000 0.347 227 Y C -0.844 175.063 175.900 0.011 0.000 0.981 227 Y CA -1.124 56.966 58.100 -0.018 0.000 1.033 227 Y CB 0.820 39.371 38.460 0.152 0.000 1.245 227 Y HN 0.536 nan 8.280 nan 0.000 0.455 228 H N 1.162 120.315 119.070 0.139 0.000 2.616 228 H HA 0.791 5.347 4.556 -0.001 0.000 0.353 228 H C -0.923 174.523 175.328 0.196 0.000 1.170 228 H CA -1.077 55.019 56.048 0.080 0.000 1.212 228 H CB 1.711 31.516 29.762 0.072 0.000 1.653 228 H HN 0.853 nan 8.280 nan 0.000 0.537 229 c N 1.031 119.797 118.600 0.275 0.000 2.529 229 c HA 0.602 5.171 4.570 -0.001 0.000 0.329 229 c C -0.316 173.897 174.090 0.205 0.000 1.194 229 c CA -0.804 55.658 56.329 0.221 0.000 1.779 229 c CB 1.144 43.753 42.510 0.165 0.000 2.322 229 c HN 0.778 nan 8.230 nan 0.000 0.500 230 K N 0.806 121.347 120.400 0.236 0.000 2.523 230 K HA 0.514 4.833 4.320 -0.001 0.000 0.257 230 K C -1.673 175.081 176.600 0.258 0.000 0.932 230 K CA -0.414 55.935 56.287 0.103 0.000 0.812 230 K CB 1.060 33.512 32.500 -0.079 0.000 1.326 230 K HN 0.882 nan 8.250 nan 0.000 0.433 231 H N 1.802 120.886 119.070 0.024 0.000 2.463 231 H HA 0.338 4.893 4.556 -0.001 0.000 0.332 231 H C -0.446 174.886 175.328 0.007 0.000 1.127 231 H CA -0.322 55.747 56.048 0.035 0.000 1.238 231 H CB 1.432 31.209 29.762 0.025 0.000 1.478 231 H HN 0.432 nan 8.280 nan 0.000 0.499 232 K N 0.000 120.443 120.400 0.072 0.000 2.780 232 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 232 K CA 0.000 56.318 56.287 0.052 0.000 0.838 232 K CB 0.000 32.508 32.500 0.014 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543