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 1xpa_1_A DATA FIRST_RESID 98 DATA SEQUENCE MEFDYVICEE CGKEFMDSYL MNHFDLPTCD NCRDADDKHK LITKTEAKQE DATA SEQUENCE YLLKDCDLEK REPPLKFIVK KNPHHSQWGD MKLYLKLQIV KRSLEVWGSQ DATA SEQUENCE EALEEAKEVR QEN 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 98 M HA 0.000 4.487 4.480 0.012 0.000 0.227 98 M C 0.000 176.270 176.300 -0.050 0.000 1.140 98 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 98 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 99 E N -0.014 120.070 120.200 -0.193 0.000 2.393 99 E HA 0.228 4.603 4.350 0.041 0.000 0.273 99 E C -1.768 174.615 176.600 -0.361 0.000 0.918 99 E CA -0.228 56.104 56.400 -0.114 0.000 0.773 99 E CB 2.053 31.716 29.700 -0.062 0.000 1.275 99 E HN -0.369 7.805 8.360 -0.309 0.000 0.451 100 F N -0.155 119.795 119.950 0.001 0.000 2.562 100 F HA 0.177 4.702 4.527 -0.004 0.000 0.319 100 F C -1.047 174.732 175.800 -0.035 0.000 1.154 100 F CA 0.177 58.140 58.000 -0.062 0.000 0.931 100 F CB 2.581 41.471 39.000 -0.185 0.000 1.198 100 F HN 0.243 8.651 8.300 0.179 0.000 0.444 101 D N 3.902 124.436 120.400 0.222 0.000 2.620 101 D HA 0.086 4.788 4.640 0.105 0.000 0.260 101 D C -1.761 174.681 176.300 0.237 0.000 1.367 101 D CA -0.105 54.004 54.000 0.181 0.000 0.805 101 D CB 1.097 41.987 40.800 0.150 0.000 1.096 101 D HN 0.479 9.092 8.370 0.405 0.000 0.488 102 Y N -6.966 113.303 120.300 -0.053 0.000 2.892 102 Y HA 0.122 4.610 4.550 -0.105 0.000 0.242 102 Y C -1.604 174.185 175.900 -0.186 0.000 1.080 102 Y CA -2.418 55.624 58.100 -0.097 0.000 1.147 102 Y CB -0.802 37.628 38.460 -0.051 0.000 1.229 102 Y HN -0.792 7.370 8.280 -0.198 0.000 0.633 103 V N 5.467 124.963 119.914 -0.698 0.000 2.381 103 V HA -0.022 3.687 4.120 -0.685 0.000 0.257 103 V C -0.871 174.612 176.094 -1.020 0.000 1.057 103 V CA 0.193 61.948 62.300 -0.908 0.000 1.013 103 V CB -1.083 30.075 31.823 -1.108 0.000 1.069 103 V HN 0.070 7.895 8.190 -0.609 0.000 0.484 104 I N 6.534 126.850 120.570 -0.424 0.000 2.365 104 I HA 0.116 4.456 4.170 -0.109 -0.236 0.291 104 I C 0.302 176.457 176.117 0.063 0.000 1.004 104 I CA -3.871 57.349 61.300 -0.133 0.000 1.311 104 I CB -0.872 37.117 38.000 -0.018 0.000 1.401 104 I HN -0.397 7.636 8.210 -0.295 0.000 0.491 105 C N 7.523 127.018 119.300 0.326 0.000 2.653 105 C HA -0.215 4.644 4.460 0.314 -0.211 0.421 105 C C 0.996 176.072 174.990 0.144 0.000 1.334 105 C CA -0.740 58.452 59.018 0.290 0.000 1.885 105 C CB 2.343 30.234 27.740 0.251 0.000 2.645 105 C HN 0.026 8.580 8.230 0.435 -0.063 0.601 106 E N 7.530 127.799 120.200 0.116 0.000 2.403 106 E HA -0.101 4.293 4.350 0.073 0.000 0.187 106 E C -0.415 176.232 176.600 0.079 0.000 1.073 106 E CA 1.028 57.478 56.400 0.084 0.000 0.888 106 E CB -0.078 29.667 29.700 0.075 0.000 1.035 106 E HN 0.241 8.678 8.360 0.129 0.000 0.471 107 E N -1.287 118.963 120.200 0.083 0.000 2.713 107 E HA 0.068 4.455 4.350 0.062 0.000 0.201 107 E C 0.333 176.968 176.600 0.058 0.000 0.935 107 E CA 1.144 57.585 56.400 0.068 0.000 1.273 107 E CB 2.124 31.868 29.700 0.073 0.000 1.221 107 E HN -0.132 8.169 8.360 0.097 0.117 0.547 108 C N -2.779 116.558 119.300 0.062 0.000 2.700 108 C HA 0.340 4.826 4.460 0.043 0.000 0.297 108 C C 1.017 176.047 174.990 0.067 0.000 1.293 108 C CA 0.085 59.134 59.018 0.053 0.000 1.756 108 C CB 3.655 31.418 27.740 0.037 0.000 2.210 108 C HN -0.389 7.885 8.230 0.073 0.000 0.553 109 G N 1.453 110.309 108.800 0.093 0.000 2.171 109 G HA2 -0.388 3.788 3.960 0.099 0.000 0.238 109 G HA3 -0.388 3.616 3.960 0.073 0.000 0.238 109 G C -1.146 173.824 174.900 0.116 0.000 1.039 109 G CA -0.061 45.096 45.100 0.095 0.000 0.759 109 G HN -0.350 7.924 8.290 0.109 0.081 0.501 110 K N 0.265 120.768 120.400 0.172 0.000 2.156 110 K HA 0.152 4.556 4.320 0.140 0.000 0.271 110 K C -0.499 176.298 176.600 0.330 0.000 0.995 110 K CA -1.437 54.973 56.287 0.205 0.000 0.890 110 K CB 1.266 33.865 32.500 0.165 0.000 1.073 110 K HN -0.672 7.693 8.250 0.192 0.000 0.454 111 E N 3.804 124.130 120.200 0.210 0.000 2.289 111 E HA 0.013 4.457 4.350 -0.057 -0.128 0.278 111 E C -0.818 175.909 176.600 0.211 0.000 1.032 111 E CA 0.426 56.885 56.400 0.098 0.000 0.854 111 E CB 0.493 30.229 29.700 0.059 0.000 1.046 111 E HN 0.342 8.795 8.360 0.156 0.000 0.409 112 F N 0.436 120.391 119.950 0.008 0.000 2.985 112 F HA 0.424 4.958 4.527 0.013 0.000 0.322 112 F C -1.622 174.177 175.800 -0.003 0.000 1.187 112 F CA -1.753 56.246 58.000 -0.001 0.000 0.910 112 F CB 1.180 40.166 39.000 -0.023 0.000 1.411 112 F HN 0.043 7.911 8.300 -0.720 0.000 0.492 113 M N -1.723 118.004 119.600 0.211 0.000 2.398 113 M HA -0.017 4.551 4.480 0.024 -0.073 0.261 113 M C -0.364 175.998 176.300 0.104 0.000 1.125 113 M CA 2.545 57.905 55.300 0.100 0.000 1.183 113 M CB 0.910 33.588 32.600 0.130 0.000 1.322 113 M HN 0.105 8.609 8.290 0.356 0.000 0.467 114 D N -6.108 114.500 120.400 0.346 0.000 2.792 114 D HA 0.077 4.863 4.640 0.243 0.000 0.335 114 D C -1.724 174.667 176.300 0.151 0.000 1.353 114 D CA -0.969 53.163 54.000 0.220 0.000 0.839 114 D CB 1.464 42.238 40.800 -0.044 0.000 1.396 114 D HN -0.524 8.097 8.370 0.418 0.000 0.479 115 S N -2.777 112.896 115.700 -0.045 0.000 3.497 115 S HA 0.084 4.452 4.470 -0.170 0.000 0.319 115 S C -1.088 173.392 174.600 -0.200 0.000 1.195 115 S CA -0.504 57.591 58.200 -0.175 0.000 1.118 115 S CB 1.387 64.403 63.200 -0.306 0.000 1.495 115 S HN -0.118 8.140 8.310 -0.087 0.000 0.655 116 Y N 1.931 122.043 120.300 -0.313 0.000 2.286 116 Y HA -0.120 4.150 4.550 -0.467 0.000 0.293 116 Y C 0.801 176.414 175.900 -0.478 0.000 1.124 116 Y CA 2.903 60.778 58.100 -0.374 0.000 1.178 116 Y CB 0.404 38.737 38.460 -0.211 0.000 1.010 116 Y HN 0.270 8.512 8.280 -0.063 0.000 0.536 117 L N -3.142 117.808 121.223 -0.455 0.000 2.202 117 L HA -0.091 3.938 4.340 -0.519 0.000 0.205 117 L C 2.269 178.968 176.870 -0.285 0.000 1.083 117 L CA 1.397 56.025 54.840 -0.354 0.000 0.790 117 L CB -0.019 41.978 42.059 -0.103 0.000 0.942 117 L HN -0.690 7.399 8.230 -0.235 0.000 0.452 118 M N -1.832 117.621 119.600 -0.244 0.000 2.595 118 M HA -0.163 4.296 4.480 -0.207 -0.103 0.248 118 M C 1.217 177.307 176.300 -0.349 0.000 1.119 118 M CA 0.991 56.149 55.300 -0.237 0.000 1.079 118 M CB -0.752 31.766 32.600 -0.136 0.000 1.472 118 M HN -0.587 7.580 8.290 -0.205 0.000 0.501 119 N N -0.495 117.905 118.700 -0.500 0.000 2.135 119 N HA -0.166 4.356 4.740 -0.363 0.000 0.186 119 N C 0.932 176.130 175.510 -0.521 0.000 1.027 119 N CA 2.340 55.058 53.050 -0.554 0.000 0.849 119 N CB 0.304 38.342 38.487 -0.748 0.000 1.002 119 N HN -0.301 7.559 8.380 -0.587 0.168 0.425 120 H N -8.453 110.283 119.070 -0.555 0.000 3.622 120 H HA 0.277 4.684 4.556 -0.248 0.000 0.259 120 H C 0.384 175.611 175.328 -0.169 0.000 1.145 120 H CA -0.337 55.470 56.048 -0.403 0.000 1.178 120 H CB 2.099 31.591 29.762 -0.450 0.000 1.542 120 H HN -0.519 7.093 8.280 -1.113 0.000 0.586 121 F N -0.931 119.074 119.950 0.092 0.000 2.721 121 F HA 0.188 4.650 4.527 -0.109 0.000 0.301 121 F C -0.314 175.440 175.800 -0.076 0.000 1.096 121 F CA -1.315 56.653 58.000 -0.053 0.000 1.308 121 F CB 0.075 39.034 39.000 -0.068 0.000 1.086 121 F HN -0.569 7.587 8.300 -0.241 0.000 0.587 122 D N -4.230 116.183 120.400 0.021 0.000 3.059 122 D HA -0.400 4.117 4.640 -0.205 0.000 0.220 122 D C -0.507 175.767 176.300 -0.043 0.000 1.169 122 D CA 1.426 55.379 54.000 -0.078 0.000 0.902 122 D CB -1.114 39.667 40.800 -0.032 0.000 1.116 122 D HN -0.527 7.760 8.370 -0.063 0.046 0.417 123 L N -0.404 120.833 121.223 0.023 0.000 2.331 123 L HA 0.329 4.705 4.340 0.059 0.000 0.278 123 L C -1.710 175.170 176.870 0.017 0.000 1.106 123 L CA -1.909 52.966 54.840 0.058 0.000 0.824 123 L CB 1.172 43.322 42.059 0.153 0.000 1.142 123 L HN -0.522 7.593 8.230 0.055 0.148 0.443 124 P HA 0.265 4.677 4.420 -0.014 0.000 0.220 124 P C -1.938 175.451 177.300 0.149 0.000 1.806 124 P CA -0.698 62.424 63.100 0.037 0.000 0.976 124 P CB -1.577 30.123 31.700 -0.000 0.000 1.952 125 T N 1.117 115.783 114.554 0.186 0.000 2.956 125 T HA 0.364 4.826 4.350 0.188 0.000 0.312 125 T C -1.331 173.364 174.700 -0.009 0.000 1.151 125 T CA -1.283 60.899 62.100 0.136 0.000 1.024 125 T CB 3.443 72.357 68.868 0.076 0.000 1.140 125 T HN -0.188 8.079 8.240 0.148 0.062 0.473 126 C N 2.602 121.785 119.300 -0.195 0.000 2.480 126 C HA 0.126 4.120 4.460 -0.776 0.000 0.344 126 C C 0.184 175.013 174.990 -0.269 0.000 1.380 126 C CA -1.795 56.908 59.018 -0.525 0.000 2.386 126 C CB 2.667 30.017 27.740 -0.651 0.000 2.210 126 C HN 0.032 8.211 8.230 -0.085 0.000 0.640 127 D N -0.025 120.222 120.400 -0.255 0.000 2.355 127 D HA -0.205 4.383 4.640 -0.086 0.000 0.218 127 D C -0.060 176.175 176.300 -0.109 0.000 1.004 127 D CA 2.174 56.093 54.000 -0.133 0.000 0.880 127 D CB -0.135 40.592 40.800 -0.121 0.000 0.911 127 D HN 0.567 8.733 8.370 -0.340 0.000 0.528 128 N N -1.064 117.558 118.700 -0.129 0.000 2.395 128 N HA -0.114 4.586 4.740 -0.067 0.000 0.175 128 N C 0.847 176.332 175.510 -0.041 0.000 1.029 128 N CA 2.002 55.003 53.050 -0.081 0.000 0.897 128 N CB 0.294 38.728 38.487 -0.089 0.000 0.991 128 N HN -0.683 7.519 8.380 -0.187 0.066 0.441 129 C N -1.797 117.480 119.300 -0.038 0.000 2.558 129 C HA 0.015 4.489 4.460 0.022 0.000 0.288 129 C C 0.183 175.211 174.990 0.063 0.000 1.338 129 C CA 0.547 59.575 59.018 0.016 0.000 1.760 129 C CB 1.324 29.080 27.740 0.028 0.000 2.159 129 C HN -0.720 7.440 8.230 -0.077 0.024 0.518 130 R N 0.564 121.084 120.500 0.034 0.000 2.570 130 R HA -0.142 4.422 4.340 0.375 0.000 0.277 130 R C -0.831 175.569 176.300 0.167 0.000 1.039 130 R CA 0.016 56.190 56.100 0.123 0.000 1.065 130 R CB -0.321 29.862 30.300 -0.196 0.000 0.964 130 R HN -0.961 7.288 8.270 -0.035 0.000 0.428 131 D N 5.007 125.567 120.400 0.266 0.000 2.485 131 D HA 0.210 4.912 4.640 0.104 0.000 0.256 131 D C -0.608 175.800 176.300 0.179 0.000 1.141 131 D CA -0.344 53.751 54.000 0.157 0.000 0.942 131 D CB 0.951 41.820 40.800 0.115 0.000 1.003 131 D HN 0.183 8.815 8.370 0.437 0.000 0.507 132 A N 2.765 125.685 122.820 0.167 0.000 2.131 132 A HA -0.297 4.145 4.320 0.266 0.038 0.220 132 A C 0.676 178.327 177.584 0.112 0.000 1.158 132 A CA 2.522 54.664 52.037 0.175 0.000 0.665 132 A CB -0.116 18.948 19.000 0.106 0.000 0.795 132 A HN 0.251 8.477 8.150 0.126 0.000 0.460 133 D N -4.057 116.391 120.400 0.079 0.000 2.182 133 D HA -0.251 4.416 4.640 0.046 0.000 0.201 133 D C 0.729 177.066 176.300 0.062 0.000 0.986 133 D CA 2.545 56.578 54.000 0.056 0.000 0.847 133 D CB 0.012 40.837 40.800 0.041 0.000 0.942 133 D HN 0.272 8.628 8.370 0.077 0.060 0.467 134 D N -4.770 115.675 120.400 0.074 0.000 2.151 134 D HA 0.012 4.691 4.640 0.066 0.000 0.260 134 D C -0.362 175.974 176.300 0.060 0.000 1.358 134 D CA 0.857 54.895 54.000 0.064 0.000 1.309 134 D CB 1.195 42.023 40.800 0.047 0.000 2.149 134 D HN -0.344 8.058 8.370 0.087 0.021 0.379 135 K N -0.999 119.432 120.400 0.052 0.000 1.980 135 K HA -0.300 4.001 4.320 -0.031 0.000 0.223 135 K C 1.407 177.977 176.600 -0.049 0.000 1.052 135 K CA 2.239 58.524 56.287 -0.004 0.000 0.974 135 K CB -0.128 32.387 32.500 0.025 0.000 0.734 135 K HN -0.071 8.215 8.250 0.060 0.000 0.447 136 H N -3.491 115.637 119.070 0.097 0.000 2.547 136 H HA -0.070 4.545 4.556 0.099 0.000 0.266 136 H C 0.215 175.632 175.328 0.148 0.000 0.988 136 H CA 0.570 56.697 56.048 0.132 0.000 1.147 136 H CB 0.168 30.051 29.762 0.201 0.000 1.365 136 H HN -0.470 7.834 8.280 0.232 0.115 0.589 137 K N 1.688 122.207 120.400 0.198 0.000 2.166 137 K HA -0.341 4.150 4.320 0.184 -0.061 0.258 137 K C -0.155 176.534 176.600 0.148 0.000 1.207 137 K CA 0.378 56.762 56.287 0.162 0.000 1.227 137 K CB -1.823 30.742 32.500 0.108 0.000 0.872 137 K HN -0.792 7.430 8.250 0.155 0.121 0.426 138 L N 3.770 125.101 121.223 0.181 0.000 2.510 138 L HA -0.329 4.130 4.340 0.072 -0.075 0.300 138 L C -0.194 176.745 176.870 0.115 0.000 1.283 138 L CA 1.486 56.399 54.840 0.121 0.000 0.834 138 L CB 0.660 42.800 42.059 0.135 0.000 1.085 138 L HN -0.185 8.195 8.230 0.250 0.000 0.545 139 I N -2.097 118.545 120.570 0.119 0.000 2.892 139 I HA 0.378 4.616 4.170 0.114 0.000 0.306 139 I C -2.251 173.960 176.117 0.156 0.000 1.078 139 I CA -2.343 59.037 61.300 0.133 0.000 1.032 139 I CB 4.687 42.779 38.000 0.154 0.000 1.229 139 I HN 0.121 8.397 8.210 0.111 0.000 0.435 140 T N 5.486 120.121 114.554 0.134 0.000 2.832 140 T HA 0.155 4.607 4.350 0.170 0.000 0.296 140 T C 0.512 175.305 174.700 0.156 0.000 0.968 140 T CA -0.134 62.055 62.100 0.148 0.000 1.107 140 T CB 0.304 69.243 68.868 0.118 0.000 0.916 140 T HN 0.032 8.336 8.240 0.107 0.000 0.517 141 K N 5.927 126.459 120.400 0.220 0.000 2.015 141 K HA -0.446 3.899 4.320 0.041 0.000 0.216 141 K C 1.650 178.272 176.600 0.037 0.000 1.052 141 K CA 3.815 60.181 56.287 0.131 0.000 0.937 141 K CB -0.493 32.131 32.500 0.206 0.000 0.719 141 K HN -0.117 8.293 8.250 0.267 0.000 0.446 142 T N -2.185 112.402 114.554 0.055 0.000 2.803 142 T HA -0.311 4.046 4.350 0.012 0.000 0.269 142 T C 1.896 176.603 174.700 0.012 0.000 1.052 142 T CA 4.001 66.118 62.100 0.028 0.000 1.136 142 T CB -0.492 68.401 68.868 0.042 0.000 0.864 142 T HN 0.134 8.425 8.240 0.085 0.000 0.467 143 E N 0.561 120.775 120.200 0.023 0.000 2.150 143 E HA -0.311 4.014 4.350 -0.041 0.000 0.193 143 E C 1.497 178.059 176.600 -0.064 0.000 0.985 143 E CA 3.343 59.730 56.400 -0.021 0.000 0.814 143 E CB -0.395 29.309 29.700 0.006 0.000 0.752 143 E HN -0.574 7.676 8.360 0.055 0.142 0.466 144 A N -2.028 120.797 122.820 0.007 0.000 2.067 144 A HA -0.154 4.241 4.320 0.124 0.000 0.217 144 A C 1.585 179.209 177.584 0.067 0.000 1.156 144 A CA 2.788 54.881 52.037 0.093 0.000 0.683 144 A CB -0.470 18.598 19.000 0.112 0.000 0.808 144 A HN -0.266 7.774 8.150 0.028 0.128 0.455 145 K N -2.373 118.034 120.400 0.011 0.000 2.098 145 K HA -0.094 4.260 4.320 0.055 0.000 0.203 145 K C 1.865 178.463 176.600 -0.005 0.000 1.051 145 K CA 2.702 59.001 56.287 0.020 0.000 0.957 145 K CB 0.258 32.760 32.500 0.003 0.000 0.738 145 K HN -0.695 7.388 8.250 -0.004 0.164 0.447 146 Q N -4.079 115.693 119.800 -0.047 0.000 2.384 146 Q HA -0.083 4.215 4.340 -0.070 0.000 0.207 146 Q C 1.277 177.189 176.000 -0.148 0.000 0.904 146 Q CA 1.442 57.197 55.803 -0.080 0.000 0.933 146 Q CB 0.337 29.035 28.738 -0.066 0.000 1.077 146 Q HN -0.277 7.966 8.270 -0.045 0.000 0.522 147 E N -2.349 117.726 120.200 -0.209 0.000 2.162 147 E HA -0.024 4.138 4.350 -0.314 0.000 0.193 147 E C 0.828 177.152 176.600 -0.460 0.000 0.953 147 E CA 1.336 57.498 56.400 -0.397 0.000 0.849 147 E CB 1.259 30.613 29.700 -0.578 0.000 0.810 147 E HN -0.301 7.916 8.360 -0.168 0.042 0.470 148 Y N -3.495 116.781 120.300 -0.039 0.000 2.507 148 Y HA 0.021 4.545 4.550 -0.043 0.000 0.254 148 Y C -0.111 175.820 175.900 0.052 0.000 1.171 148 Y CA -1.135 56.965 58.100 -0.001 0.000 1.238 148 Y CB 0.944 39.439 38.460 0.057 0.000 1.148 148 Y HN -0.744 7.341 8.280 -0.132 0.116 0.525 149 L N -3.837 117.440 121.223 0.091 0.000 3.991 149 L HA -0.455 4.162 4.340 0.092 -0.222 0.437 149 L C 0.466 177.637 176.870 0.501 0.000 1.138 149 L CA 0.808 55.748 54.840 0.166 0.000 0.964 149 L CB -2.395 39.536 42.059 -0.214 0.000 1.867 149 L HN -0.061 8.100 8.230 -0.011 0.062 1.028 150 L N -1.983 119.460 121.223 0.367 0.000 2.476 150 L HA -0.167 4.350 4.340 0.296 0.000 0.264 150 L C -0.112 176.841 176.870 0.138 0.000 1.224 150 L CA 1.802 56.795 54.840 0.255 0.000 0.821 150 L CB 0.920 43.068 42.059 0.148 0.000 1.101 150 L HN -0.754 7.609 8.230 0.300 0.047 0.488 151 K N 0.062 120.497 120.400 0.058 0.000 1.828 151 K HA 0.195 4.535 4.320 0.033 0.000 0.268 151 K C -0.189 176.399 176.600 -0.020 0.000 0.973 151 K CA -0.524 55.775 56.287 0.020 0.000 1.093 151 K CB 0.655 33.160 32.500 0.008 0.000 2.798 151 K HN -0.171 8.096 8.250 0.029 0.000 1.015 152 D N 0.592 120.976 120.400 -0.027 0.000 3.085 152 D HA 0.110 4.725 4.640 -0.042 0.000 0.243 152 D C -1.414 174.863 176.300 -0.038 0.000 1.232 152 D CA 0.143 54.122 54.000 -0.034 0.000 0.913 152 D CB -2.235 38.549 40.800 -0.026 0.000 1.108 152 D HN 0.176 8.533 8.370 -0.022 0.000 0.468 153 C N -2.566 116.707 119.300 -0.045 0.000 3.234 153 C HA 0.253 4.690 4.460 -0.040 0.000 0.144 153 C C -1.100 173.864 174.990 -0.044 0.000 2.613 153 C CA -0.134 58.856 59.018 -0.047 0.000 0.971 153 C CB 2.702 30.404 27.740 -0.064 0.000 1.363 153 C HN -0.412 7.707 8.230 -0.047 0.083 0.694 154 D N 0.282 120.651 120.400 -0.052 0.000 2.413 154 D HA 0.021 4.640 4.640 -0.035 0.000 0.237 154 D C -0.363 175.894 176.300 -0.072 0.000 1.171 154 D CA 1.269 55.239 54.000 -0.050 0.000 0.839 154 D CB -1.372 39.392 40.800 -0.059 0.000 0.950 154 D HN 0.036 8.373 8.370 -0.055 0.000 0.499 155 L N -3.438 117.727 121.223 -0.097 0.000 2.664 155 L HA 0.179 4.336 4.340 -0.304 0.000 0.198 155 L C 0.294 177.061 176.870 -0.172 0.000 1.057 155 L CA 1.099 55.801 54.840 -0.231 0.000 0.871 155 L CB 1.442 43.350 42.059 -0.251 0.000 1.364 155 L HN -0.498 7.572 8.230 -0.072 0.117 0.483 156 E N -6.596 113.560 120.200 -0.073 0.000 2.789 156 E HA 0.129 4.533 4.350 0.091 0.000 0.217 156 E C -0.632 175.979 176.600 0.018 0.000 0.970 156 E CA -0.242 56.164 56.400 0.011 0.000 1.201 156 E CB 1.602 31.294 29.700 -0.012 0.000 1.069 156 E HN 0.018 8.334 8.360 -0.074 0.000 0.499 157 K N -1.677 118.724 120.400 0.002 0.000 2.477 157 K HA 0.197 4.524 4.320 0.012 0.000 0.208 157 K C 0.694 177.297 176.600 0.005 0.000 1.117 157 K CA -0.203 56.085 56.287 0.003 0.000 1.039 157 K CB 1.071 33.563 32.500 -0.013 0.000 0.937 157 K HN -0.436 7.805 8.250 -0.014 0.000 0.570 158 R N 1.129 121.634 120.500 0.009 0.000 2.200 158 R HA -0.226 4.110 4.340 -0.006 0.000 0.234 158 R C -0.544 175.767 176.300 0.019 0.000 1.127 158 R CA 1.047 57.152 56.100 0.008 0.000 0.989 158 R CB -0.400 29.908 30.300 0.014 0.000 0.869 158 R HN -0.446 7.830 8.270 0.010 0.000 0.459 159 E N -3.939 116.281 120.200 0.033 0.000 2.504 159 E HA -0.130 4.248 4.350 0.047 0.000 0.183 159 E C -1.793 174.827 176.600 0.033 0.000 1.857 159 E CA -0.032 56.390 56.400 0.035 0.000 0.670 159 E CB -0.386 29.328 29.700 0.024 0.000 1.024 159 E HN -0.033 8.329 8.360 0.041 0.022 0.322 160 P HA 0.355 4.814 4.420 0.066 0.000 0.278 160 P C -2.517 174.828 177.300 0.076 0.000 1.238 160 P CA -2.121 61.016 63.100 0.062 0.000 0.794 160 P CB 0.735 32.471 31.700 0.061 0.000 0.955 161 P HA 0.003 4.480 4.420 0.094 0.000 0.244 161 P C -1.291 176.152 177.300 0.239 0.000 1.769 161 P CA -1.067 62.122 63.100 0.149 0.000 1.102 161 P CB -1.114 30.692 31.700 0.176 0.000 1.937 162 L N -3.273 118.046 121.223 0.160 0.000 3.581 162 L HA -0.402 3.984 4.340 0.076 0.000 0.539 162 L C 0.503 177.477 176.870 0.173 0.000 1.001 162 L CA -0.340 54.596 54.840 0.160 0.000 1.082 162 L CB -2.395 39.776 42.059 0.187 0.000 0.853 162 L HN -0.384 7.874 8.230 0.100 0.032 0.683 163 K N 2.848 123.261 120.400 0.022 0.000 2.502 163 K HA -0.372 3.931 4.320 -0.028 0.000 0.268 163 K C -0.146 176.271 176.600 -0.305 0.000 1.025 163 K CA 1.383 57.607 56.287 -0.104 0.000 1.139 163 K CB 0.560 32.980 32.500 -0.133 0.000 0.810 163 K HN 0.069 8.330 8.250 0.019 0.000 0.483 164 F N 1.161 120.812 119.950 -0.499 0.000 2.525 164 F HA 0.560 4.527 4.527 -1.083 -0.091 0.346 164 F C -1.549 173.976 175.800 -0.458 0.000 1.072 164 F CA -1.931 55.523 58.000 -0.910 0.000 1.033 164 F CB 2.650 40.777 39.000 -1.456 0.000 1.324 164 F HN -0.498 7.645 8.300 -0.263 0.000 0.491 165 I N -4.829 115.540 120.570 -0.336 0.000 3.553 165 I HA 0.205 4.033 4.170 -0.571 0.000 0.310 165 I C -2.214 173.964 176.117 0.101 0.000 1.227 165 I CA -1.824 59.314 61.300 -0.269 0.000 1.050 165 I CB 2.494 40.405 38.000 -0.149 0.000 1.315 165 I HN -0.237 7.930 8.210 -0.034 0.022 0.452 166 V N -0.730 119.229 119.914 0.075 0.000 3.147 166 V HA 0.310 4.655 4.120 0.156 -0.131 0.299 166 V C -1.538 174.621 176.094 0.108 0.000 1.302 166 V CA -1.031 61.349 62.300 0.132 0.000 1.015 166 V CB 3.757 35.672 31.823 0.154 0.000 1.086 166 V HN 0.109 8.313 8.190 0.023 0.000 0.437 167 K N 3.693 124.162 120.400 0.114 0.000 1.791 167 K HA 0.380 4.760 4.320 0.100 0.000 0.260 167 K C -2.294 174.384 176.600 0.130 0.000 0.699 167 K CA -0.997 55.354 56.287 0.107 0.000 0.474 167 K CB 3.157 35.712 32.500 0.093 0.000 2.095 167 K HN -0.055 8.268 8.250 0.122 0.000 0.693 168 K N -1.737 118.736 120.400 0.122 0.000 2.803 168 K HA 0.337 4.904 4.320 0.299 -0.068 0.229 168 K C -1.927 174.741 176.600 0.114 0.000 1.084 168 K CA -1.071 55.337 56.287 0.202 0.000 1.063 168 K CB 0.045 32.661 32.500 0.194 0.000 1.254 168 K HN -0.020 8.278 8.250 0.080 0.000 0.551 169 N N 2.643 121.418 118.700 0.125 0.000 2.219 169 N HA -0.214 4.444 4.740 -0.136 0.000 0.263 169 N C -0.355 175.070 175.510 -0.142 0.000 1.269 169 N CA -0.239 52.788 53.050 -0.038 0.000 0.831 169 N CB 0.230 38.744 38.487 0.046 0.000 1.059 169 N HN -0.569 7.916 8.380 0.175 0.000 0.475 170 P HA 0.032 4.231 4.420 -0.369 0.000 0.245 170 P C -0.937 176.155 177.300 -0.347 0.000 1.212 170 P CA 0.388 63.256 63.100 -0.387 0.000 0.774 170 P CB 0.098 31.588 31.700 -0.350 0.000 0.999 171 H N -0.552 118.451 119.070 -0.111 0.000 2.816 171 H HA 0.140 4.471 4.556 -0.374 0.000 0.250 171 H C -0.362 174.853 175.328 -0.187 0.000 1.562 171 H CA -1.581 54.337 56.048 -0.217 0.000 1.630 171 H CB 1.112 30.824 29.762 -0.083 0.000 1.618 171 H HN -0.837 7.163 8.280 -0.454 0.007 0.912 172 H N -1.081 118.167 119.070 0.297 0.000 2.726 172 H HA 0.064 4.828 4.556 0.347 0.000 0.244 172 H C -1.006 174.470 175.328 0.246 0.000 1.669 172 H CA 0.333 56.541 56.048 0.267 0.000 1.293 172 H CB -1.374 28.489 29.762 0.168 0.000 1.640 172 H HN 0.443 8.789 8.280 0.111 0.000 0.553 173 S N 0.843 116.778 115.700 0.392 0.000 2.790 173 S HA 0.151 4.716 4.470 0.158 0.000 0.292 173 S C -1.222 173.441 174.600 0.105 0.000 1.197 173 S CA -0.484 57.847 58.200 0.218 0.000 0.851 173 S CB 1.964 65.280 63.200 0.194 0.000 1.217 173 S HN -0.429 8.282 8.310 0.548 -0.072 0.526 174 Q N 2.583 122.378 119.800 -0.010 0.000 2.815 174 Q HA 0.063 4.151 4.340 -0.419 0.000 0.235 174 Q C 0.285 176.220 176.000 -0.108 0.000 1.354 174 Q CA -0.168 55.522 55.803 -0.189 0.000 0.953 174 Q CB -1.537 27.128 28.738 -0.123 0.000 1.613 174 Q HN 0.482 8.769 8.270 0.028 0.000 0.572 175 W N 1.404 122.720 121.300 0.027 0.000 2.937 175 W HA -0.014 4.654 4.660 0.013 0.000 0.245 175 W C 0.030 176.560 176.519 0.019 0.000 1.306 175 W CA 0.450 57.803 57.345 0.014 0.000 1.470 175 W CB -0.828 28.628 29.460 -0.006 0.000 1.132 175 W HN -0.081 7.856 8.180 -0.357 0.029 0.675 176 G N -0.150 108.411 108.800 -0.398 0.000 2.422 176 G HA2 -0.422 3.545 3.960 0.012 0.000 0.218 176 G HA3 -0.422 3.371 3.960 -0.279 0.000 0.218 176 G C -1.211 173.678 174.900 -0.018 0.000 1.140 176 G CA 0.870 45.867 45.100 -0.171 0.000 0.775 176 G HN 0.200 7.989 8.290 -0.717 0.071 0.545 177 D N -1.730 118.656 120.400 -0.023 0.000 3.407 177 D HA 0.107 4.783 4.640 0.060 0.000 0.291 177 D C -1.127 175.198 176.300 0.041 0.000 1.309 177 D CA -0.222 53.794 54.000 0.027 0.000 0.747 177 D CB -0.611 40.193 40.800 0.007 0.000 1.343 177 D HN -0.728 7.583 8.370 -0.071 0.016 0.631 178 M N -2.582 117.061 119.600 0.071 0.000 2.114 178 M HA 0.270 4.786 4.480 0.059 0.000 0.293 178 M C -1.326 175.041 176.300 0.111 0.000 1.201 178 M CA -0.384 54.966 55.300 0.084 0.000 1.107 178 M CB 1.865 34.529 32.600 0.108 0.000 1.405 178 M HN -0.463 7.882 8.290 0.092 0.000 0.486 179 K N -1.982 118.493 120.400 0.125 0.000 2.468 179 K HA 0.633 5.295 4.320 0.209 -0.217 0.252 179 K C -1.053 175.667 176.600 0.201 0.000 0.932 179 K CA -1.102 55.288 56.287 0.170 0.000 0.794 179 K CB 2.993 35.540 32.500 0.079 0.000 1.241 179 K HN -0.065 8.256 8.250 0.119 0.000 0.428 180 L N 0.064 121.382 121.223 0.157 0.000 2.391 180 L HA 0.694 5.266 4.340 0.260 -0.075 0.266 180 L C -0.629 176.268 176.870 0.045 0.000 1.035 180 L CA -1.516 53.423 54.840 0.164 0.000 0.877 180 L CB 2.744 44.860 42.059 0.095 0.000 1.504 180 L HN 0.055 8.229 8.230 0.147 0.144 0.503 181 Y N -4.700 115.611 120.300 0.018 0.000 2.519 181 Y HA 0.189 4.864 4.550 -0.047 -0.153 0.336 181 Y C -0.850 174.969 175.900 -0.135 0.000 1.089 181 Y CA -0.701 57.377 58.100 -0.037 0.000 1.025 181 Y CB 4.594 43.070 38.460 0.026 0.000 1.318 181 Y HN 0.189 8.586 8.280 0.194 0.000 0.452 182 L N 3.341 124.482 121.223 -0.137 0.000 2.780 182 L HA -0.113 4.054 4.340 -0.288 0.000 0.275 182 L C 0.629 177.487 176.870 -0.021 0.000 1.153 182 L CA 1.285 56.013 54.840 -0.187 0.000 0.993 182 L CB -0.158 41.777 42.059 -0.207 0.000 1.319 182 L HN 0.124 8.238 8.230 -0.193 0.000 0.479 183 K N 7.758 128.166 120.400 0.013 0.000 1.991 183 K HA -0.360 4.030 4.320 0.116 0.000 0.212 183 K C 1.825 178.435 176.600 0.017 0.000 1.049 183 K CA 3.550 59.877 56.287 0.066 0.000 0.932 183 K CB 0.009 32.561 32.500 0.087 0.000 0.717 183 K HN -0.039 8.213 8.250 0.003 0.000 0.441 184 L N -5.713 115.484 121.223 -0.045 0.000 2.189 184 L HA -0.347 3.960 4.340 -0.054 0.000 0.214 184 L C 2.086 178.906 176.870 -0.083 0.000 1.097 184 L CA 3.200 57.988 54.840 -0.085 0.000 0.764 184 L CB -1.067 40.880 42.059 -0.186 0.000 0.900 184 L HN -0.372 7.821 8.230 -0.061 0.000 0.436 185 Q N -0.588 119.170 119.800 -0.069 0.000 2.033 185 Q HA -0.232 4.069 4.340 -0.065 0.000 0.196 185 Q C 2.524 178.476 176.000 -0.080 0.000 0.970 185 Q CA 3.190 58.958 55.803 -0.060 0.000 0.828 185 Q CB 0.024 28.743 28.738 -0.031 0.000 0.895 185 Q HN -0.773 7.322 8.270 -0.063 0.137 0.440 186 I N -0.130 120.403 120.570 -0.061 0.000 2.756 186 I HA -0.357 3.737 4.170 -0.126 0.000 0.262 186 I C 2.071 177.957 176.117 -0.386 0.000 1.225 186 I CA 3.400 64.625 61.300 -0.125 0.000 1.472 186 I CB -0.455 37.554 38.000 0.015 0.000 1.094 186 I HN -0.416 7.788 8.210 -0.011 0.000 0.454 187 V N 1.435 121.176 119.914 -0.287 0.000 2.302 187 V HA -0.370 3.225 4.120 -0.876 0.000 0.243 187 V C 1.953 177.851 176.094 -0.326 0.000 1.036 187 V CA 2.568 64.627 62.300 -0.401 0.000 1.020 187 V CB -1.003 30.765 31.823 -0.091 0.000 0.657 187 V HN 0.149 8.097 8.190 -0.135 0.161 0.453 188 K N -0.354 119.935 120.400 -0.185 0.000 2.057 188 K HA -0.349 3.907 4.320 -0.107 0.000 0.206 188 K C 2.485 179.002 176.600 -0.138 0.000 1.050 188 K CA 3.383 59.594 56.287 -0.127 0.000 0.935 188 K CB -0.116 32.334 32.500 -0.082 0.000 0.715 188 K HN -0.649 7.512 8.250 -0.148 0.000 0.439 189 R N -2.343 118.067 120.500 -0.151 0.000 2.120 189 R HA -0.273 4.013 4.340 -0.091 0.000 0.234 189 R C 2.495 178.707 176.300 -0.146 0.000 1.123 189 R CA 2.141 58.166 56.100 -0.125 0.000 0.975 189 R CB -0.690 29.546 30.300 -0.107 0.000 0.866 189 R HN -0.059 8.118 8.270 -0.154 0.000 0.446 190 S N 0.101 115.635 115.700 -0.276 0.000 2.356 190 S HA -0.275 4.159 4.470 -0.060 0.000 0.223 190 S C 1.912 176.481 174.600 -0.053 0.000 1.032 190 S CA 3.264 61.319 58.200 -0.241 0.000 1.005 190 S CB -0.269 62.391 63.200 -0.902 0.000 0.867 190 S HN -0.456 7.414 8.310 -0.393 0.204 0.449 191 L N 1.409 122.574 121.223 -0.097 0.000 2.042 191 L HA -0.319 4.105 4.340 0.051 -0.054 0.210 191 L C 2.366 179.243 176.870 0.011 0.000 1.076 191 L CA 2.738 57.575 54.840 -0.004 0.000 0.749 191 L CB -0.351 41.693 42.059 -0.024 0.000 0.893 191 L HN -0.509 7.608 8.230 -0.188 0.000 0.432 192 E N -2.618 117.565 120.200 -0.027 0.000 2.358 192 E HA -0.212 4.126 4.350 -0.019 0.000 0.195 192 E C 1.028 177.598 176.600 -0.049 0.000 1.010 192 E CA 2.203 58.584 56.400 -0.032 0.000 0.856 192 E CB 0.194 29.867 29.700 -0.045 0.000 0.795 192 E HN -0.662 7.661 8.360 -0.055 0.005 0.504 193 V N -0.658 119.230 119.914 -0.044 0.000 2.256 193 V HA -0.272 3.741 4.120 -0.178 0.000 0.240 193 V C 0.896 176.858 176.094 -0.220 0.000 1.036 193 V CA 2.915 65.135 62.300 -0.133 0.000 1.008 193 V CB -0.054 31.730 31.823 -0.064 0.000 0.648 193 V HN -0.765 7.224 8.190 -0.020 0.189 0.453 194 W N -3.041 118.253 121.300 -0.010 0.000 2.872 194 W HA 0.037 4.699 4.660 0.002 0.000 0.266 194 W C 0.186 176.705 176.519 0.000 0.000 1.276 194 W CA 1.458 58.805 57.345 0.004 0.000 1.471 194 W CB 1.111 30.585 29.460 0.024 0.000 1.071 194 W HN -0.068 8.295 8.180 0.306 0.000 0.619 195 G N -4.014 104.895 108.800 0.181 0.000 3.898 195 G HA2 -0.216 3.780 3.960 0.060 0.000 0.196 195 G HA3 -0.216 3.815 3.960 0.119 0.000 0.196 195 G C -1.900 173.050 174.900 0.083 0.000 1.322 195 G CA 0.319 45.482 45.100 0.105 0.000 0.942 195 G HN -0.124 8.177 8.290 0.167 0.089 0.400 196 S N -0.710 115.053 115.700 0.105 0.000 3.102 196 S HA 0.050 4.551 4.470 0.051 0.000 0.292 196 S C -1.087 173.563 174.600 0.084 0.000 1.249 196 S CA 0.027 58.269 58.200 0.070 0.000 1.397 196 S CB 0.222 63.451 63.200 0.048 0.000 1.421 196 S HN -0.826 7.574 8.310 0.150 0.000 0.410 197 Q N 2.728 122.567 119.800 0.065 0.000 2.013 197 Q HA -0.111 4.289 4.340 0.100 0.000 0.195 197 Q C 1.319 177.347 176.000 0.047 0.000 0.974 197 Q CA 3.335 59.180 55.803 0.070 0.000 0.826 197 Q CB -0.247 28.524 28.738 0.056 0.000 0.895 197 Q HN 0.492 8.792 8.270 0.050 0.000 0.448 198 E N 0.617 120.837 120.200 0.034 0.000 2.114 198 E HA -0.405 3.951 4.350 0.011 0.000 0.199 198 E C 2.111 178.725 176.600 0.023 0.000 1.008 198 E CA 2.800 59.212 56.400 0.021 0.000 0.810 198 E CB -1.083 28.629 29.700 0.020 0.000 0.739 198 E HN 0.279 8.660 8.360 0.035 0.000 0.456 199 A N -0.938 121.910 122.820 0.046 0.000 1.877 199 A HA -0.207 4.146 4.320 0.055 0.000 0.216 199 A C 1.963 179.574 177.584 0.045 0.000 1.186 199 A CA 2.750 54.827 52.037 0.067 0.000 0.620 199 A CB -0.556 18.512 19.000 0.113 0.000 0.822 199 A HN -0.611 7.566 8.150 0.053 0.004 0.443 200 L N -1.647 119.609 121.223 0.054 0.000 2.137 200 L HA -0.374 3.909 4.340 -0.094 0.000 0.213 200 L C 2.152 178.943 176.870 -0.131 0.000 1.085 200 L CA 2.529 57.352 54.840 -0.029 0.000 0.760 200 L CB -1.650 40.458 42.059 0.082 0.000 0.893 200 L HN -0.334 7.761 8.230 0.084 0.185 0.434 201 E N 0.179 120.336 120.200 -0.070 0.000 2.028 201 E HA -0.452 3.832 4.350 -0.109 0.000 0.191 201 E C 1.817 178.350 176.600 -0.113 0.000 0.988 201 E CA 3.658 60.005 56.400 -0.089 0.000 0.799 201 E CB -0.220 29.451 29.700 -0.047 0.000 0.755 201 E HN -0.022 8.192 8.360 -0.024 0.131 0.447 202 E N -0.169 119.985 120.200 -0.077 0.000 2.219 202 E HA -0.342 3.972 4.350 -0.061 0.000 0.198 202 E C 1.970 178.485 176.600 -0.143 0.000 0.998 202 E CA 2.766 59.124 56.400 -0.069 0.000 0.818 202 E CB -0.194 29.498 29.700 -0.013 0.000 0.741 202 E HN -0.699 7.635 8.360 -0.044 0.000 0.477 203 A N -0.152 122.508 122.820 -0.266 0.000 1.855 203 A HA -0.263 3.733 4.320 -0.540 0.000 0.215 203 A C 1.811 179.087 177.584 -0.513 0.000 1.191 203 A CA 3.085 54.747 52.037 -0.625 0.000 0.613 203 A CB -0.814 17.411 19.000 -1.292 0.000 0.829 203 A HN -0.089 7.782 8.150 -0.221 0.147 0.442 204 K N -1.602 118.561 120.400 -0.396 0.000 2.127 204 K HA -0.445 3.701 4.320 -0.291 0.000 0.208 204 K C 2.635 179.123 176.600 -0.188 0.000 1.047 204 K CA 3.586 59.711 56.287 -0.269 0.000 0.927 204 K CB -0.085 32.296 32.500 -0.198 0.000 0.716 204 K HN -0.353 7.674 8.250 -0.373 0.000 0.450 205 E N -1.482 118.623 120.200 -0.158 0.000 2.072 205 E HA -0.293 4.007 4.350 -0.085 0.000 0.190 205 E C 2.105 178.652 176.600 -0.088 0.000 0.982 205 E CA 2.693 59.033 56.400 -0.100 0.000 0.803 205 E CB -0.214 29.442 29.700 -0.073 0.000 0.755 205 E HN -0.585 7.562 8.360 -0.172 0.109 0.453 206 V N -0.402 119.446 119.914 -0.110 0.000 2.568 206 V HA -0.386 3.722 4.120 -0.019 0.000 0.253 206 V C 1.414 177.480 176.094 -0.047 0.000 1.072 206 V CA 2.647 64.914 62.300 -0.055 0.000 1.084 206 V CB -0.639 31.167 31.823 -0.029 0.000 0.676 206 V HN -0.774 7.230 8.190 -0.155 0.094 0.469 207 R N -2.165 118.277 120.500 -0.096 0.000 2.189 207 R HA -0.066 4.263 4.340 -0.019 0.000 0.203 207 R C 1.757 178.029 176.300 -0.048 0.000 1.012 207 R CA 1.944 58.008 56.100 -0.060 0.000 1.015 207 R CB 0.070 30.314 30.300 -0.093 0.000 0.938 207 R HN -0.455 7.575 8.270 -0.155 0.147 0.472 208 Q N -2.567 117.197 119.800 -0.060 0.000 2.360 208 Q HA -0.034 4.283 4.340 -0.038 0.000 0.202 208 Q C 0.634 176.615 176.000 -0.031 0.000 0.915 208 Q CA 1.218 56.994 55.803 -0.045 0.000 0.943 208 Q CB 0.090 28.796 28.738 -0.054 0.000 1.064 208 Q HN -0.297 7.809 8.270 -0.080 0.116 0.511 209 E N -1.581 118.603 120.200 -0.027 0.000 2.340 209 E HA 0.004 4.344 4.350 -0.016 0.000 0.198 209 E C -0.438 176.158 176.600 -0.006 0.000 0.961 209 E CA 0.194 56.585 56.400 -0.015 0.000 0.905 209 E CB 0.913 30.605 29.700 -0.012 0.000 0.884 209 E HN -0.234 8.023 8.360 -0.031 0.085 0.491 210 N N 0.000 118.698 118.700 -0.003 0.000 1.763 210 N HA 0.000 4.743 4.740 0.005 0.000 0.220 210 N CA 0.000 53.053 53.050 0.004 0.000 0.885 210 N CB 0.000 38.495 38.487 0.014 0.000 1.341 210 N HN 0.000 8.376 8.380 -0.007 0.000 0.667