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 3cii_1_J 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 0.000 177.627 177.584 0.072 0.000 1.274 113 A CA 0.000 52.070 52.037 0.055 0.000 0.836 113 A CB 0.000 19.029 19.000 0.048 0.000 0.831 114 R N 0.788 121.325 120.500 0.062 0.000 2.621 114 R HA 0.635 4.975 4.340 -0.000 0.000 0.292 114 R C -0.436 175.899 176.300 0.059 0.000 0.969 114 R CA -0.406 55.717 56.100 0.038 0.000 0.887 114 R CB 1.510 31.795 30.300 -0.026 0.000 1.180 114 R HN 0.788 nan 8.270 nan 0.000 0.450 115 H N -1.794 117.289 119.070 0.023 0.000 2.810 115 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 115 H C -0.297 175.046 175.328 0.025 0.000 1.426 115 H CA -0.856 55.214 56.048 0.035 0.000 1.413 115 H CB 0.652 30.445 29.762 0.052 0.000 1.874 115 H HN 0.559 nan 8.280 nan 0.000 0.737 116 C N 1.156 120.542 119.300 0.144 0.000 2.662 116 C HA 0.397 4.857 4.460 -0.000 0.000 0.420 116 C C 2.006 176.988 174.990 -0.014 0.000 1.314 116 C CA 0.606 59.666 59.018 0.069 0.000 1.963 116 C CB -0.799 27.031 27.740 0.151 0.000 2.686 116 C HN 0.962 nan 8.230 nan 0.000 0.609 117 G N 1.875 110.613 108.800 -0.102 0.000 2.813 117 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.209 117 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.209 117 G C 0.979 175.743 174.900 -0.227 0.000 1.150 117 G CA 0.389 45.371 45.100 -0.196 0.000 0.785 117 G HN 0.963 nan 8.290 nan 0.000 0.535 118 H N -1.612 117.433 119.070 -0.043 0.000 2.553 118 H HA 0.317 4.873 4.556 -0.000 0.000 0.265 118 H C 0.411 175.666 175.328 -0.122 0.000 0.964 118 H CA -0.103 55.906 56.048 -0.064 0.000 1.156 118 H CB 0.446 30.184 29.762 -0.040 0.000 1.411 118 H HN 0.286 nan 8.280 nan 0.000 0.558 119 c N -0.240 118.358 118.600 -0.003 0.000 3.154 119 c HA 0.392 4.962 4.570 -0.000 0.000 0.312 119 c C -2.144 171.853 174.090 -0.156 0.000 1.349 119 c CA -1.775 54.462 56.329 -0.155 0.000 1.518 119 c CB 2.271 44.782 42.510 0.002 0.000 1.934 119 c HN 0.136 nan 8.230 nan 0.000 0.462 120 P HA 0.184 nan 4.420 nan 0.000 0.275 120 P C 0.593 177.684 177.300 -0.349 0.000 1.270 120 P CA -0.026 62.796 63.100 -0.463 0.000 0.791 120 P CB 0.553 31.655 31.700 -0.996 0.000 1.089 121 E N 0.759 120.676 120.200 -0.472 0.000 2.001 121 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 121 E C 1.155 177.609 176.600 -0.243 0.000 1.002 121 E CA 1.147 57.031 56.400 -0.860 0.000 0.819 121 E CB -0.228 29.227 29.700 -0.409 0.000 0.769 121 E HN 0.494 nan 8.360 nan 0.000 0.454 122 E N -0.022 120.246 120.200 0.113 0.000 2.321 122 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 122 E C -0.904 175.875 176.600 0.299 0.000 1.125 122 E CA 0.018 56.532 56.400 0.190 0.000 1.005 122 E CB -0.391 29.416 29.700 0.179 0.000 1.140 122 E HN 0.193 nan 8.360 nan 0.000 0.457 123 W N 1.240 122.555 121.300 0.025 0.000 2.578 123 W HA 0.484 5.144 4.660 -0.000 0.000 0.346 123 W C 0.478 177.055 176.519 0.097 0.000 1.075 123 W CA -1.148 56.257 57.345 0.099 0.000 1.233 123 W CB 0.805 30.327 29.460 0.104 0.000 1.358 123 W HN 0.023 nan 8.180 nan 0.000 0.574 124 I N 0.165 120.925 120.570 0.317 0.000 2.562 124 I HA 0.747 4.917 4.170 -0.000 0.000 0.301 124 I C 0.066 176.404 176.117 0.368 0.000 1.003 124 I CA -0.846 60.623 61.300 0.280 0.000 1.127 124 I CB 1.981 40.103 38.000 0.204 0.000 1.304 124 I HN 0.352 nan 8.210 nan 0.000 0.446 125 T N 1.943 116.676 114.554 0.297 0.000 2.758 125 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 125 T C -0.260 174.599 174.700 0.264 0.000 0.981 125 T CA -0.306 61.950 62.100 0.260 0.000 0.965 125 T CB 1.264 70.226 68.868 0.157 0.000 0.927 125 T HN 0.801 nan 8.240 nan 0.000 0.448 126 Y N 3.553 123.944 120.300 0.153 0.000 2.610 126 Y HA 0.552 5.102 4.550 -0.000 0.000 0.234 126 Y C 1.073 176.936 175.900 -0.061 0.000 1.050 126 Y CA -0.141 57.934 58.100 -0.042 0.000 1.381 126 Y CB 0.318 38.653 38.460 -0.208 0.000 1.187 126 Y HN 0.630 nan 8.280 nan 0.000 0.495 127 S N 1.470 117.105 115.700 -0.108 0.000 2.532 127 S HA 0.321 4.791 4.470 -0.000 0.000 0.256 127 S C -0.521 174.049 174.600 -0.050 0.000 1.298 127 S CA -0.390 57.680 58.200 -0.217 0.000 1.166 127 S CB -0.687 62.390 63.200 -0.205 0.000 1.022 127 S HN 0.610 nan 8.310 nan 0.000 0.480 128 N N 1.278 119.931 118.700 -0.078 0.000 2.758 128 N HA -0.179 4.561 4.740 -0.000 0.000 0.245 128 N C -0.377 175.115 175.510 -0.030 0.000 1.059 128 N CA 1.945 54.956 53.050 -0.065 0.000 0.900 128 N CB -1.414 37.038 38.487 -0.059 0.000 1.145 128 N HN 0.753 nan 8.380 nan 0.000 0.590 129 S N -1.209 114.490 115.700 -0.003 0.000 2.532 129 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 129 S C 0.271 174.845 174.600 -0.045 0.000 1.105 129 S CA -0.950 57.237 58.200 -0.021 0.000 1.018 129 S CB 2.210 65.366 63.200 -0.073 0.000 1.021 129 S HN 0.226 nan 8.310 nan 0.000 0.483 130 c N 2.466 121.093 118.600 0.044 0.000 2.520 130 c HA 0.669 5.239 4.570 -0.000 0.000 0.376 130 c C -0.353 173.823 174.090 0.143 0.000 1.268 130 c CA -0.595 55.858 56.329 0.205 0.000 2.414 130 c CB -1.014 41.665 42.510 0.283 0.000 2.521 130 c HN 0.862 nan 8.230 nan 0.000 0.618 131 Y N -1.052 119.484 120.300 0.394 0.000 2.536 131 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 131 Y C -0.420 175.272 175.900 -0.347 0.000 1.000 131 Y CA -0.729 57.446 58.100 0.124 0.000 1.051 131 Y CB 1.223 39.711 38.460 0.048 0.000 1.259 131 Y HN 0.682 nan 8.280 nan 0.000 0.468 132 Y N 2.721 122.586 120.300 -0.725 0.000 2.335 132 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 132 Y C -1.363 174.223 175.900 -0.524 0.000 0.977 132 Y CA -1.360 56.071 58.100 -1.116 0.000 1.114 132 Y CB 0.656 38.273 38.460 -1.404 0.000 1.182 132 Y HN 0.512 nan 8.280 nan 0.000 0.463 133 I N 5.900 125.815 120.570 -1.092 0.000 2.365 133 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 133 I C 1.172 176.701 176.117 -0.981 0.000 1.004 133 I CA 0.283 61.030 61.300 -0.922 0.000 1.311 133 I CB 1.506 39.093 38.000 -0.688 0.000 1.401 133 I HN 0.915 nan 8.210 nan 0.000 0.491 134 G N 3.686 112.232 108.800 -0.424 0.000 2.605 134 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 134 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 134 G C 0.804 175.463 174.900 -0.401 0.000 1.279 134 G CA 0.540 45.316 45.100 -0.540 0.000 0.831 134 G HN 0.694 nan 8.290 nan 0.000 0.560 135 K N -0.394 119.861 120.400 -0.241 0.000 3.426 135 K HA -0.181 4.139 4.320 -0.000 0.000 0.315 135 K C -0.137 176.409 176.600 -0.091 0.000 1.293 135 K CA 1.303 57.501 56.287 -0.149 0.000 0.955 135 K CB -0.889 31.526 32.500 -0.142 0.000 1.238 135 K HN 0.540 nan 8.250 nan 0.000 0.441 136 E N 0.542 120.683 120.200 -0.100 0.000 2.199 136 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 136 E C -0.631 176.019 176.600 0.084 0.000 0.899 136 E CA -0.825 55.592 56.400 0.028 0.000 0.772 136 E CB 1.553 31.337 29.700 0.140 0.000 1.155 136 E HN 0.066 nan 8.360 nan 0.000 0.408 137 R N 3.163 123.726 120.500 0.105 0.000 2.205 137 R HA 0.318 4.658 4.340 -0.000 0.000 0.342 137 R C -0.181 176.231 176.300 0.187 0.000 1.058 137 R CA -0.199 55.976 56.100 0.125 0.000 0.904 137 R CB 0.395 30.741 30.300 0.077 0.000 1.089 137 R HN 0.279 nan 8.270 nan 0.000 0.471 138 R N 0.540 121.204 120.500 0.274 0.000 2.831 138 R HA 0.345 4.685 4.340 -0.000 0.000 0.266 138 R C -0.484 175.994 176.300 0.296 0.000 1.051 138 R CA -0.791 55.450 56.100 0.235 0.000 0.943 138 R CB 1.895 32.311 30.300 0.194 0.000 1.228 138 R HN 0.348 nan 8.270 nan 0.000 0.467 139 T N -0.631 114.003 114.554 0.133 0.000 2.928 139 T HA 0.158 4.508 4.350 -0.000 0.000 0.284 139 T C 0.824 175.375 174.700 -0.248 0.000 1.008 139 T CA -0.409 61.736 62.100 0.075 0.000 1.057 139 T CB 0.562 69.451 68.868 0.035 0.000 1.018 139 T HN 0.514 nan 8.240 nan 0.000 0.493 140 W N 3.336 124.119 121.300 -0.862 0.000 2.290 140 W HA -0.195 4.465 4.660 -0.000 0.000 0.323 140 W C 2.136 178.299 176.519 -0.594 0.000 1.260 140 W CA 1.969 58.591 57.345 -1.204 0.000 1.266 140 W CB -0.017 28.651 29.460 -1.319 0.000 1.149 140 W HN 0.828 nan 8.180 nan 0.000 0.482 141 E N 0.077 120.197 120.200 -0.134 0.000 2.026 141 E HA -0.310 4.040 4.350 -0.000 0.000 0.206 141 E C 1.887 178.303 176.600 -0.308 0.000 1.028 141 E CA 2.419 58.728 56.400 -0.153 0.000 0.845 141 E CB -0.924 28.731 29.700 -0.076 0.000 0.772 141 E HN 0.521 nan 8.360 nan 0.000 0.462 142 E N 0.336 120.385 120.200 -0.251 0.000 2.085 142 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 142 E C 2.228 178.574 176.600 -0.423 0.000 0.994 142 E CA 1.283 57.526 56.400 -0.261 0.000 0.801 142 E CB -0.066 29.532 29.700 -0.170 0.000 0.743 142 E HN 0.085 nan 8.360 nan 0.000 0.453 143 S N 0.973 116.361 115.700 -0.519 0.000 2.370 143 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 143 S C 1.913 176.121 174.600 -0.653 0.000 1.033 143 S CA 0.901 58.683 58.200 -0.698 0.000 1.011 143 S CB -0.212 62.702 63.200 -0.476 0.000 0.852 143 S HN 0.164 nan 8.310 nan 0.000 0.457 144 L N 1.337 122.129 121.223 -0.719 0.000 2.093 144 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 144 L C 1.965 178.609 176.870 -0.377 0.000 1.085 144 L CA 1.388 55.855 54.840 -0.620 0.000 0.755 144 L CB -0.579 40.970 42.059 -0.850 0.000 0.904 144 L HN 0.225 nan 8.230 nan 0.000 0.435 145 L N -0.514 120.504 121.223 -0.342 0.000 1.976 145 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 145 L C 2.687 179.431 176.870 -0.210 0.000 1.071 145 L CA 1.636 56.339 54.840 -0.229 0.000 0.746 145 L CB -0.852 41.091 42.059 -0.193 0.000 0.890 145 L HN 0.349 nan 8.230 nan 0.000 0.432 146 A N -1.159 121.490 122.820 -0.285 0.000 1.917 146 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 146 A C 2.401 179.905 177.584 -0.133 0.000 1.182 146 A CA 2.144 54.037 52.037 -0.240 0.000 0.633 146 A CB -1.417 17.319 19.000 -0.440 0.000 0.819 146 A HN 0.597 nan 8.150 nan 0.000 0.448 147 c N -1.280 117.233 118.600 -0.144 0.000 2.432 147 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 147 c C 3.003 177.091 174.090 -0.003 0.000 1.249 147 c CA 1.629 57.960 56.329 0.003 0.000 1.725 147 c CB -1.431 41.086 42.510 0.011 0.000 2.028 147 c HN 0.662 nan 8.230 nan 0.000 0.477 148 T N -0.573 113.942 114.554 -0.065 0.000 2.995 148 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 148 T C 1.840 176.516 174.700 -0.040 0.000 1.091 148 T CA 1.404 63.471 62.100 -0.054 0.000 1.128 148 T CB -0.271 68.551 68.868 -0.077 0.000 0.891 148 T HN 0.541 nan 8.240 nan 0.000 0.492 149 S N 0.348 116.021 115.700 -0.045 0.000 2.555 149 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 149 S C 1.362 175.959 174.600 -0.006 0.000 0.978 149 S CA 0.557 58.738 58.200 -0.031 0.000 0.934 149 S CB -0.119 63.056 63.200 -0.042 0.000 0.766 149 S HN 0.397 nan 8.310 nan 0.000 0.533 150 K N 0.849 121.261 120.400 0.021 0.000 2.514 150 K HA 0.289 4.609 4.320 -0.000 0.000 0.207 150 K C 0.109 176.750 176.600 0.068 0.000 1.035 150 K CA -0.175 56.151 56.287 0.065 0.000 1.113 150 K CB 0.346 32.941 32.500 0.158 0.000 0.846 150 K HN 0.126 nan 8.250 nan 0.000 0.491 151 N N 0.251 118.963 118.700 0.020 0.000 2.857 151 N HA -0.176 4.564 4.740 -0.000 0.000 0.242 151 N C -0.277 175.187 175.510 -0.076 0.000 0.983 151 N CA 1.658 54.705 53.050 -0.006 0.000 0.934 151 N CB -1.204 37.292 38.487 0.014 0.000 1.115 151 N HN 0.470 nan 8.380 nan 0.000 0.593 152 S N -2.253 113.415 115.700 -0.053 0.000 2.806 152 S HA 0.795 5.265 4.470 -0.000 0.000 0.315 152 S C 0.194 174.760 174.600 -0.056 0.000 1.127 152 S CA -0.571 57.517 58.200 -0.188 0.000 0.918 152 S CB 2.784 65.959 63.200 -0.042 0.000 1.240 152 S HN 0.015 nan 8.310 nan 0.000 0.552 153 S N -0.193 115.480 115.700 -0.044 0.000 2.745 153 S HA 0.618 5.088 4.470 -0.000 0.000 0.292 153 S C -0.493 174.137 174.600 0.050 0.000 1.133 153 S CA -0.641 57.557 58.200 -0.004 0.000 0.998 153 S CB 0.788 63.989 63.200 0.001 0.000 1.087 153 S HN 0.656 nan 8.310 nan 0.000 0.551 154 L N 2.104 123.339 121.223 0.020 0.000 2.439 154 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 154 L C -0.383 176.562 176.870 0.125 0.000 1.179 154 L CA -0.400 54.466 54.840 0.044 0.000 0.828 154 L CB 0.275 42.278 42.059 -0.093 0.000 1.106 154 L HN 0.558 nan 8.230 nan 0.000 0.467 155 L N 4.187 125.524 121.223 0.189 0.000 2.628 155 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 155 L C -0.105 176.882 176.870 0.196 0.000 1.209 155 L CA 0.715 55.697 54.840 0.237 0.000 0.930 155 L CB -0.345 41.882 42.059 0.281 0.000 1.183 155 L HN 0.785 nan 8.230 nan 0.000 0.492 156 S N 5.993 121.807 115.700 0.190 0.000 2.501 156 S HA 0.669 5.139 4.470 -0.000 0.000 0.301 156 S C -0.344 174.368 174.600 0.186 0.000 1.096 156 S CA -1.052 57.246 58.200 0.163 0.000 1.063 156 S CB 1.665 64.953 63.200 0.147 0.000 1.042 156 S HN 0.468 nan 8.310 nan 0.000 0.494 157 I N 3.189 123.861 120.570 0.170 0.000 2.315 157 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 157 I C 0.276 176.474 176.117 0.135 0.000 1.006 157 I CA -0.204 61.176 61.300 0.134 0.000 1.265 157 I CB 1.058 39.091 38.000 0.056 0.000 1.387 157 I HN 0.772 nan 8.210 nan 0.000 0.475 158 D N 4.418 124.901 120.400 0.139 0.000 2.278 158 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 158 D C 0.742 177.133 176.300 0.152 0.000 1.020 158 D CA 1.012 55.107 54.000 0.158 0.000 0.922 158 D CB 0.330 41.227 40.800 0.161 0.000 1.051 158 D HN 0.502 nan 8.370 nan 0.000 0.452 159 N N 0.657 119.437 118.700 0.133 0.000 2.384 159 N HA 0.047 4.787 4.740 -0.000 0.000 0.301 159 N C -0.074 175.503 175.510 0.113 0.000 1.133 159 N CA -0.258 52.880 53.050 0.147 0.000 0.853 159 N CB 1.628 40.196 38.487 0.135 0.000 1.241 159 N HN -0.107 nan 8.380 nan 0.000 0.502 160 E N 0.735 121.029 120.200 0.157 0.000 2.520 160 E HA -0.140 4.210 4.350 -0.000 0.000 0.201 160 E C 0.225 176.876 176.600 0.085 0.000 1.122 160 E CA 0.614 57.083 56.400 0.115 0.000 0.896 160 E CB 0.255 30.037 29.700 0.138 0.000 0.891 160 E HN 0.641 nan 8.360 nan 0.000 0.533 161 E N 0.500 120.758 120.200 0.096 0.000 2.421 161 E HA -0.044 4.306 4.350 -0.000 0.000 0.209 161 E C 1.786 178.456 176.600 0.118 0.000 0.871 161 E CA -0.102 56.360 56.400 0.103 0.000 1.064 161 E CB 0.388 30.153 29.700 0.109 0.000 1.075 161 E HN 0.132 nan 8.360 nan 0.000 0.513 162 E N 0.663 120.935 120.200 0.119 0.000 2.153 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 162 E C 1.980 178.622 176.600 0.071 0.000 0.988 162 E CA 0.931 57.374 56.400 0.072 0.000 0.811 162 E CB 0.046 29.823 29.700 0.129 0.000 0.746 162 E HN 0.278 nan 8.360 nan 0.000 0.466 163 M N 0.402 120.034 119.600 0.054 0.000 2.175 163 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 163 M C 2.251 178.548 176.300 -0.004 0.000 1.063 163 M CA 1.575 56.885 55.300 0.016 0.000 1.119 163 M CB 0.028 32.632 32.600 0.005 0.000 1.377 163 M HN -0.084 nan 8.290 nan 0.000 0.415 164 K N 0.284 120.698 120.400 0.023 0.000 2.026 164 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 164 K C 1.640 178.235 176.600 -0.009 0.000 1.048 164 K CA 1.788 58.082 56.287 0.010 0.000 0.929 164 K CB -0.771 31.752 32.500 0.039 0.000 0.713 164 K HN 0.321 nan 8.250 nan 0.000 0.439 165 F N 0.711 120.573 119.950 -0.145 0.000 2.065 165 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 165 F C 1.666 177.308 175.800 -0.264 0.000 1.112 165 F CA 1.428 59.287 58.000 -0.235 0.000 1.212 165 F CB -0.609 38.107 39.000 -0.473 0.000 0.975 165 F HN 0.111 nan 8.300 nan 0.000 0.476 166 L N 0.765 121.731 121.223 -0.429 0.000 2.362 166 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 166 L C 2.553 179.179 176.870 -0.406 0.000 1.134 166 L CA 1.812 56.308 54.840 -0.573 0.000 0.807 166 L CB -1.290 40.637 42.059 -0.220 0.000 0.927 166 L HN 0.500 nan 8.230 nan 0.000 0.447 167 S N -2.105 113.425 115.700 -0.284 0.000 2.458 167 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 167 S C 1.792 176.258 174.600 -0.223 0.000 1.019 167 S CA 0.365 58.444 58.200 -0.201 0.000 0.937 167 S CB -0.387 62.737 63.200 -0.127 0.000 0.788 167 S HN 0.421 nan 8.310 nan 0.000 0.511 168 I N 0.943 121.345 120.570 -0.279 0.000 3.578 168 I HA 0.074 4.244 4.170 -0.000 0.000 0.295 168 I C 1.444 177.371 176.117 -0.317 0.000 1.280 168 I CA 0.207 61.363 61.300 -0.240 0.000 1.347 168 I CB -0.127 37.766 38.000 -0.177 0.000 1.051 168 I HN 0.270 nan 8.210 nan 0.000 0.460 169 I N -0.455 119.829 120.570 -0.476 0.000 2.522 169 I HA 0.071 4.241 4.170 -0.000 0.000 0.240 169 I C 0.586 176.503 176.117 -0.333 0.000 1.078 169 I CA 1.067 62.070 61.300 -0.494 0.000 1.422 169 I CB -0.375 37.137 38.000 -0.812 0.000 1.188 169 I HN -0.022 nan 8.210 nan 0.000 0.442 170 S N 1.168 116.703 115.700 -0.276 0.000 2.626 170 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 170 S C -2.003 172.567 174.600 -0.051 0.000 1.175 170 S CA -0.547 57.590 58.200 -0.105 0.000 0.982 170 S CB 2.646 65.851 63.200 0.008 0.000 1.093 170 S HN 0.017 nan 8.310 nan 0.000 0.472 171 P HA 0.071 nan 4.420 nan 0.000 0.222 171 P C 0.023 177.246 177.300 -0.128 0.000 1.157 171 P CA 0.300 63.331 63.100 -0.114 0.000 0.816 171 P CB 0.073 31.708 31.700 -0.107 0.000 0.813 172 S N -0.727 114.877 115.700 -0.160 0.000 2.451 172 S HA 0.648 5.118 4.470 -0.000 0.000 0.301 172 S C -0.226 174.186 174.600 -0.314 0.000 1.116 172 S CA -0.652 57.418 58.200 -0.217 0.000 1.093 172 S CB 1.619 64.686 63.200 -0.221 0.000 1.017 172 S HN 0.085 nan 8.310 nan 0.000 0.482 173 S N 1.469 116.983 115.700 -0.310 0.000 2.542 173 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 173 S C -1.710 172.806 174.600 -0.140 0.000 1.148 173 S CA -0.885 57.115 58.200 -0.333 0.000 0.886 173 S CB 0.447 63.391 63.200 -0.427 0.000 1.109 173 S HN 0.741 nan 8.310 nan 0.000 0.458 174 W N 4.550 125.858 121.300 0.013 0.000 2.193 174 W HA 0.429 5.089 4.660 -0.000 0.000 0.338 174 W C 0.583 177.186 176.519 0.140 0.000 1.310 174 W CA -0.517 56.917 57.345 0.149 0.000 1.243 174 W CB 0.406 29.968 29.460 0.170 0.000 1.165 174 W HN 0.607 nan 8.180 nan 0.000 0.566 175 I N 0.353 121.222 120.570 0.498 0.000 2.603 175 I HA 0.660 4.830 4.170 -0.000 0.000 0.300 175 I C 0.851 177.230 176.117 0.437 0.000 1.017 175 I CA -1.310 60.189 61.300 0.332 0.000 1.098 175 I CB 1.779 39.879 38.000 0.165 0.000 1.279 175 I HN 0.539 nan 8.210 nan 0.000 0.437 176 G N 4.685 113.664 108.800 0.298 0.000 2.991 176 G HA2 0.381 4.341 3.960 -0.000 0.000 0.262 176 G HA3 0.381 4.341 3.960 -0.000 0.000 0.262 176 G C -0.220 174.836 174.900 0.259 0.000 0.765 176 G CA 0.014 45.329 45.100 0.358 0.000 2.051 176 G HN 0.403 nan 8.290 nan 0.000 0.602 177 V N 1.842 121.935 119.914 0.297 0.000 2.567 177 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 177 V C -0.712 175.564 176.094 0.303 0.000 1.047 177 V CA -0.847 61.491 62.300 0.063 0.000 0.880 177 V CB 1.093 32.684 31.823 -0.387 0.000 1.009 177 V HN 0.505 nan 8.190 nan 0.000 0.429 178 F N 3.043 123.034 119.950 0.069 0.000 2.626 178 F HA 0.846 5.373 4.527 -0.000 0.000 0.311 178 F C -0.539 175.074 175.800 -0.311 0.000 1.088 178 F CA -1.176 56.722 58.000 -0.170 0.000 0.949 178 F CB 1.570 40.224 39.000 -0.576 0.000 1.322 178 F HN 0.263 nan 8.300 nan 0.000 0.461 179 R N 1.261 121.452 120.500 -0.515 0.000 2.691 179 R HA 0.454 4.794 4.340 -0.000 0.000 0.259 179 R C 0.088 176.323 176.300 -0.109 0.000 1.048 179 R CA -0.863 54.890 56.100 -0.579 0.000 1.086 179 R CB 1.093 30.843 30.300 -0.916 0.000 1.166 179 R HN 0.750 nan 8.270 nan 0.000 0.526 180 N N 0.094 118.770 118.700 -0.041 0.000 2.335 180 N HA -0.048 4.692 4.740 -0.000 0.000 0.197 180 N C 0.739 176.297 175.510 0.081 0.000 1.045 180 N CA 0.751 53.846 53.050 0.075 0.000 0.928 180 N CB -0.320 38.175 38.487 0.013 0.000 1.118 180 N HN 0.524 nan 8.380 nan 0.000 0.471 181 S N -0.149 115.704 115.700 0.256 0.000 2.713 181 S HA 0.290 4.760 4.470 -0.000 0.000 0.277 181 S C 1.335 175.858 174.600 -0.128 0.000 1.168 181 S CA -0.472 57.739 58.200 0.019 0.000 0.994 181 S CB 1.449 64.616 63.200 -0.055 0.000 1.054 181 S HN 0.164 nan 8.310 nan 0.000 0.555 182 S N 0.117 115.744 115.700 -0.122 0.000 2.374 182 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 182 S C 0.584 175.112 174.600 -0.121 0.000 1.037 182 S CA 1.675 59.817 58.200 -0.096 0.000 1.024 182 S CB -0.668 62.514 63.200 -0.030 0.000 0.861 182 S HN 0.852 nan 8.310 nan 0.000 0.456 183 H N 1.096 119.970 119.070 -0.327 0.000 2.680 183 H HA 0.508 5.064 4.556 -0.000 0.000 0.260 183 H C -0.431 174.517 175.328 -0.633 0.000 1.328 183 H CA -0.266 55.577 56.048 -0.342 0.000 1.269 183 H CB -0.184 29.437 29.762 -0.235 0.000 1.446 183 H HN 0.353 nan 8.280 nan 0.000 0.527 184 H N 1.360 120.271 119.070 -0.265 0.000 2.990 184 H HA 0.311 4.867 4.556 -0.000 0.000 0.336 184 H C -2.379 172.765 175.328 -0.306 0.000 1.306 184 H CA -2.199 53.701 56.048 -0.247 0.000 1.118 184 H CB 1.683 31.325 29.762 -0.200 0.000 1.856 184 H HN 0.427 nan 8.280 nan 0.000 0.538 185 P HA 0.005 nan 4.420 nan 0.000 0.277 185 P C -0.958 176.287 177.300 -0.092 0.000 1.240 185 P CA -0.381 62.695 63.100 -0.040 0.000 0.798 185 P CB 0.873 32.580 31.700 0.010 0.000 0.979 186 W N 1.382 122.672 121.300 -0.016 0.000 2.253 186 W HA 0.330 4.990 4.660 -0.000 0.000 0.322 186 W C -0.187 176.303 176.519 -0.048 0.000 1.342 186 W CA 0.229 57.558 57.345 -0.027 0.000 1.218 186 W CB 0.522 30.037 29.460 0.092 0.000 1.205 186 W HN 0.028 nan 8.180 nan 0.000 0.551 187 V N 2.938 122.817 119.914 -0.058 0.000 2.735 187 V HA 0.454 4.574 4.120 -0.000 0.000 0.310 187 V C 0.484 176.449 176.094 -0.216 0.000 1.061 187 V CA -1.148 61.054 62.300 -0.164 0.000 0.913 187 V CB 1.445 33.043 31.823 -0.375 0.000 1.005 187 V HN 0.610 nan 8.190 nan 0.000 0.428 188 T N 1.002 115.526 114.554 -0.050 0.000 2.729 188 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 188 T C 1.244 175.972 174.700 0.048 0.000 1.013 188 T CA -0.403 61.698 62.100 0.001 0.000 0.957 188 T CB 0.353 69.281 68.868 0.098 0.000 1.130 188 T HN 0.343 nan 8.240 nan 0.000 0.526 189 M N 0.925 120.617 119.600 0.153 0.000 2.117 189 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 189 M C 2.205 178.585 176.300 0.134 0.000 1.065 189 M CA 1.200 56.626 55.300 0.209 0.000 1.114 189 M CB -2.110 30.595 32.600 0.176 0.000 1.361 189 M HN 0.623 nan 8.290 nan 0.000 0.408 190 N N 0.226 118.985 118.700 0.097 0.000 2.247 190 N HA -0.139 4.601 4.740 -0.000 0.000 0.189 190 N C 1.232 176.776 175.510 0.055 0.000 1.009 190 N CA 1.639 54.733 53.050 0.073 0.000 0.872 190 N CB -0.079 38.452 38.487 0.073 0.000 0.980 190 N HN 0.634 nan 8.380 nan 0.000 0.436 191 G N 0.179 109.001 108.800 0.037 0.000 2.141 191 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 191 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 191 G C -0.052 174.851 174.900 0.004 0.000 0.984 191 G CA -0.170 44.930 45.100 0.000 0.000 0.660 191 G HN 0.205 nan 8.290 nan 0.000 0.525 192 L N 0.888 122.132 121.223 0.036 0.000 2.375 192 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 192 L C 1.261 178.181 176.870 0.084 0.000 1.107 192 L CA -0.382 54.494 54.840 0.060 0.000 0.806 192 L CB 1.402 43.512 42.059 0.085 0.000 1.146 192 L HN 0.316 nan 8.230 nan 0.000 0.447 193 A N 3.666 126.535 122.820 0.081 0.000 2.476 193 A HA 0.085 4.405 4.320 -0.000 0.000 0.275 193 A C -0.389 177.308 177.584 0.189 0.000 1.133 193 A CA -0.096 52.008 52.037 0.111 0.000 0.797 193 A CB -0.481 18.560 19.000 0.067 0.000 1.081 193 A HN 0.577 nan 8.150 nan 0.000 0.510 194 F N 2.323 122.318 119.950 0.076 0.000 2.529 194 F HA 0.218 4.745 4.527 -0.000 0.000 0.365 194 F C 0.898 176.749 175.800 0.086 0.000 1.102 194 F CA 0.361 58.423 58.000 0.103 0.000 1.271 194 F CB 0.655 39.738 39.000 0.139 0.000 1.120 194 F HN 0.555 nan 8.300 nan 0.000 0.579 195 K N 4.711 124.801 120.400 -0.517 0.000 3.174 195 K HA 0.252 4.572 4.320 -0.000 0.000 0.207 195 K C -1.583 174.544 176.600 -0.788 0.000 1.190 195 K CA -0.263 55.740 56.287 -0.474 0.000 1.054 195 K CB 0.322 32.672 32.500 -0.251 0.000 1.154 195 K HN 0.619 nan 8.250 nan 0.000 0.495 196 H N -0.705 117.759 119.070 -1.010 0.000 2.996 196 H HA 0.154 4.710 4.556 -0.000 0.000 0.368 196 H C -1.065 174.041 175.328 -0.369 0.000 1.185 196 H CA -0.783 54.890 56.048 -0.624 0.000 1.160 196 H CB 1.459 30.860 29.762 -0.602 0.000 1.820 196 H HN 0.101 nan 8.280 nan 0.000 0.547 197 E N 2.334 122.482 120.200 -0.086 0.000 2.366 197 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 197 E C -0.584 175.980 176.600 -0.061 0.000 1.015 197 E CA 0.143 56.501 56.400 -0.071 0.000 0.906 197 E CB 0.794 30.464 29.700 -0.050 0.000 0.979 197 E HN 0.213 nan 8.360 nan 0.000 0.443 198 I N 3.879 124.357 120.570 -0.155 0.000 2.512 198 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 198 I C -0.769 175.165 176.117 -0.304 0.000 1.069 198 I CA -0.568 60.557 61.300 -0.291 0.000 1.056 198 I CB 1.295 38.961 38.000 -0.557 0.000 1.229 198 I HN 0.484 nan 8.210 nan 0.000 0.429 205 E N 0.602 120.824 120.200 0.038 0.000 2.419 205 E HA 0.346 4.696 4.350 -0.000 0.000 0.190 205 E C -0.804 175.817 176.600 0.036 0.000 1.040 205 E CA -0.225 56.189 56.400 0.024 0.000 0.900 205 E CB -0.093 29.619 29.700 0.020 0.000 1.054 205 E HN 0.615 nan 8.360 nan 0.000 0.462 206 L N 0.678 121.943 121.223 0.069 0.000 2.292 206 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 206 L C 0.910 177.836 176.870 0.092 0.000 1.065 206 L CA -0.374 54.534 54.840 0.113 0.000 0.806 206 L CB 0.899 43.059 42.059 0.169 0.000 1.175 206 L HN -0.044 nan 8.230 nan 0.000 0.431 207 N N 0.495 119.226 118.700 0.052 0.000 2.075 207 N HA 0.156 4.896 4.740 -0.000 0.000 0.226 207 N C -0.636 174.829 175.510 -0.076 0.000 1.343 207 N CA -0.007 52.974 53.050 -0.114 0.000 0.881 207 N CB 1.011 39.394 38.487 -0.173 0.000 1.100 207 N HN 0.498 nan 8.380 nan 0.000 0.495 208 c N 1.611 120.239 118.600 0.046 0.000 2.435 208 c HA 0.843 5.413 4.570 -0.000 0.000 0.333 208 c C 0.782 175.143 174.090 0.452 0.000 1.202 208 c CA -0.944 55.400 56.329 0.025 0.000 1.830 208 c CB 1.039 43.195 42.510 -0.590 0.000 2.326 208 c HN 0.301 nan 8.230 nan 0.000 0.507 209 A N 1.741 124.838 122.820 0.461 0.000 2.282 209 A HA 0.872 5.192 4.320 -0.000 0.000 0.319 209 A C -0.210 177.574 177.584 0.332 0.000 1.121 209 A CA -0.318 51.889 52.037 0.283 0.000 0.836 209 A CB 0.613 19.641 19.000 0.047 0.000 1.146 209 A HN 1.605 nan 8.150 nan 0.000 0.494 210 V N -0.504 119.475 119.914 0.108 0.000 2.962 210 V HA 0.759 4.879 4.120 -0.000 0.000 0.313 210 V C -0.663 175.409 176.094 -0.036 0.000 1.099 210 V CA -1.012 61.287 62.300 -0.003 0.000 0.971 210 V CB 1.419 33.095 31.823 -0.244 0.000 1.028 210 V HN 1.108 nan 8.190 nan 0.000 0.430 211 L N 2.665 123.858 121.223 -0.050 0.000 2.290 211 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 211 L C -0.200 176.612 176.870 -0.097 0.000 1.078 211 L CA 0.629 55.437 54.840 -0.054 0.000 0.815 211 L CB 0.639 42.677 42.059 -0.036 0.000 1.162 211 L HN 0.919 nan 8.230 nan 0.000 0.435 212 Q N 4.441 124.192 119.800 -0.081 0.000 2.309 212 Q HA 0.414 4.754 4.340 -0.000 0.000 0.254 212 Q C -0.659 175.300 176.000 -0.069 0.000 0.938 212 Q CA -0.658 55.092 55.803 -0.089 0.000 0.789 212 Q CB 2.242 30.924 28.738 -0.093 0.000 1.313 212 Q HN 0.746 nan 8.270 nan 0.000 0.438 213 V N 0.364 120.235 119.914 -0.072 0.000 5.827 213 V HA -0.306 3.814 4.120 -0.000 0.000 0.194 213 V C 0.323 176.389 176.094 -0.046 0.000 0.697 213 V CA 1.008 63.271 62.300 -0.061 0.000 0.531 213 V CB -1.664 30.127 31.823 -0.055 0.000 0.266 213 V HN 1.171 nan 8.190 nan 0.000 0.447 214 N N 0.217 118.890 118.700 -0.045 0.000 2.741 214 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 214 N C 0.042 175.541 175.510 -0.017 0.000 1.115 214 N CA 1.709 54.742 53.050 -0.028 0.000 0.724 214 N CB -0.286 38.189 38.487 -0.021 0.000 1.090 214 N HN 0.970 nan 8.380 nan 0.000 0.558 215 R N -0.480 120.006 120.500 -0.023 0.000 2.739 215 R HA 0.491 4.831 4.340 -0.000 0.000 0.271 215 R C -0.413 175.874 176.300 -0.023 0.000 1.010 215 R CA -0.678 55.412 56.100 -0.017 0.000 0.897 215 R CB 0.996 31.283 30.300 -0.022 0.000 1.236 215 R HN 0.086 nan 8.270 nan 0.000 0.466 216 L N 1.514 122.726 121.223 -0.018 0.000 2.295 216 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 216 L C 0.183 177.008 176.870 -0.073 0.000 1.035 216 L CA -0.459 54.363 54.840 -0.030 0.000 0.806 216 L CB 1.477 43.545 42.059 0.015 0.000 1.214 216 L HN 0.324 nan 8.230 nan 0.000 0.426 217 K N 0.972 121.326 120.400 -0.076 0.000 2.395 217 K HA 0.463 4.783 4.320 -0.000 0.000 0.247 217 K C -0.995 175.574 176.600 -0.052 0.000 0.973 217 K CA -0.564 55.681 56.287 -0.069 0.000 0.828 217 K CB 2.353 34.825 32.500 -0.047 0.000 1.272 217 K HN 0.467 nan 8.250 nan 0.000 0.439 218 S N 0.891 116.591 115.700 0.001 0.000 2.475 218 S HA 0.693 5.163 4.470 -0.000 0.000 0.281 218 S C -1.159 173.534 174.600 0.156 0.000 1.198 218 S CA -0.438 57.844 58.200 0.136 0.000 1.063 218 S CB 0.803 64.138 63.200 0.224 0.000 0.972 218 S HN 0.601 nan 8.310 nan 0.000 0.486 219 A N 3.748 126.708 122.820 0.234 0.000 2.515 219 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 219 A C -0.727 177.031 177.584 0.290 0.000 1.094 219 A CA -0.818 51.347 52.037 0.214 0.000 0.718 219 A CB 1.202 20.278 19.000 0.126 0.000 1.307 219 A HN 0.761 nan 8.150 nan 0.000 0.408 220 Q N 0.532 120.474 119.800 0.238 0.000 2.262 220 Q HA 0.180 4.520 4.340 -0.000 0.000 0.272 220 Q C 0.418 176.610 176.000 0.320 0.000 1.076 220 Q CA 0.173 56.102 55.803 0.209 0.000 0.905 220 Q CB 0.131 28.958 28.738 0.148 0.000 1.182 220 Q HN 0.683 nan 8.270 nan 0.000 0.390 221 c N 3.151 121.847 118.600 0.161 0.000 2.443 221 c HA -0.014 4.556 4.570 -0.000 0.000 0.290 221 c C 1.760 175.881 174.090 0.052 0.000 1.476 221 c CA 0.837 57.168 56.329 0.003 0.000 1.772 221 c CB -1.194 41.203 42.510 -0.188 0.000 1.714 221 c HN 0.983 nan 8.230 nan 0.000 0.562 222 G N -0.391 108.492 108.800 0.137 0.000 2.986 222 G HA2 0.083 4.043 3.960 -0.000 0.000 0.213 222 G HA3 0.083 4.043 3.960 -0.000 0.000 0.213 222 G C 0.561 175.585 174.900 0.206 0.000 1.156 222 G CA 0.106 45.282 45.100 0.126 0.000 0.763 222 G HN 0.480 nan 8.290 nan 0.000 0.547 223 S N 0.811 116.701 115.700 0.317 0.000 2.549 223 S HA 0.249 4.719 4.470 -0.000 0.000 0.286 223 S C 0.537 175.363 174.600 0.377 0.000 1.314 223 S CA -0.079 58.298 58.200 0.295 0.000 1.062 223 S CB 1.059 64.407 63.200 0.248 0.000 0.865 223 S HN 0.171 nan 8.310 nan 0.000 0.498 224 S N 3.489 119.324 115.700 0.225 0.000 2.681 224 S HA 0.350 4.820 4.470 -0.000 0.000 0.313 224 S C 0.144 174.842 174.600 0.164 0.000 1.137 224 S CA -0.406 57.927 58.200 0.222 0.000 1.045 224 S CB -0.508 62.774 63.200 0.136 0.000 1.208 224 S HN 0.460 nan 8.310 nan 0.000 0.523 225 I N 2.163 122.875 120.570 0.237 0.000 3.237 225 I HA 0.507 4.677 4.170 -0.000 0.000 0.308 225 I C -0.327 175.819 176.117 0.049 0.000 1.093 225 I CA -1.324 59.940 61.300 -0.061 0.000 1.001 225 I CB 0.988 38.596 38.000 -0.654 0.000 1.245 225 I HN 0.248 nan 8.210 nan 0.000 0.485 226 I N 2.108 122.601 120.570 -0.129 0.000 2.396 226 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 226 I C -0.610 175.451 176.117 -0.093 0.000 0.999 226 I CA -0.405 60.827 61.300 -0.115 0.000 1.310 226 I CB 0.507 38.356 38.000 -0.250 0.000 1.404 226 I HN 0.413 nan 8.210 nan 0.000 0.496 227 Y N 4.079 124.355 120.300 -0.041 0.000 2.377 227 Y HA 0.670 5.220 4.550 -0.000 0.000 0.339 227 Y C -0.734 175.169 175.900 0.004 0.000 1.011 227 Y CA -0.907 57.202 58.100 0.015 0.000 1.093 227 Y CB 1.042 39.581 38.460 0.131 0.000 1.201 227 Y HN 0.422 nan 8.280 nan 0.000 0.455 228 H N 2.522 121.665 119.070 0.123 0.000 2.524 228 H HA 0.557 5.113 4.556 -0.000 0.000 0.353 228 H C -0.806 174.649 175.328 0.212 0.000 1.136 228 H CA -1.646 54.431 56.048 0.047 0.000 1.193 228 H CB 1.752 31.508 29.762 -0.010 0.000 1.558 228 H HN 0.938 nan 8.280 nan 0.000 0.515 229 c N 2.048 120.850 118.600 0.338 0.000 2.397 229 c HA 0.583 5.153 4.570 -0.000 0.000 0.343 229 c C 0.441 174.700 174.090 0.282 0.000 1.188 229 c CA -0.642 55.864 56.329 0.294 0.000 1.992 229 c CB 1.064 43.755 42.510 0.302 0.000 2.358 229 c HN 0.678 nan 8.230 nan 0.000 0.518 230 K N 0.400 120.955 120.400 0.258 0.000 2.469 230 K HA 0.569 4.889 4.320 -0.000 0.000 0.254 230 K C -1.220 175.468 176.600 0.147 0.000 0.939 230 K CA -0.445 55.938 56.287 0.159 0.000 0.812 230 K CB 1.579 34.130 32.500 0.085 0.000 1.301 230 K HN 0.876 nan 8.250 nan 0.000 0.433 231 H N 0.504 119.605 119.070 0.052 0.000 3.315 231 H HA 0.491 5.047 4.556 -0.000 0.000 0.280 231 H C -0.778 174.555 175.328 0.008 0.000 1.664 231 H CA -0.385 55.700 56.048 0.061 0.000 1.531 231 H CB 1.290 31.105 29.762 0.088 0.000 1.673 231 H HN 0.281 nan 8.280 nan 0.000 0.857 232 K N 0.000 120.522 120.400 0.204 0.000 2.780 232 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 232 K CA 0.000 56.347 56.287 0.100 0.000 0.838 232 K CB 0.000 32.546 32.500 0.077 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543